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+ -165:sc= -0.0558 (180deg=-0.0692) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.516 K(o=0.52,f=-2.7!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.133 K(o=-0.13,f=-1.1) USER MOD Single : A 9 HIS : no HD1:sc= -1.01 X(o=-1,f=-0.59) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.334 0.376 -1.014 1.00 0.00 N ATOM 2 CA TRP A 1 2.542 0.898 0.116 1.00 0.00 C ATOM 3 C TRP A 1 1.492 1.899 -0.354 1.00 0.00 C ATOM 4 O TRP A 1 0.628 2.282 0.435 1.00 0.00 O ATOM 5 CB TRP A 1 3.449 1.569 1.151 1.00 0.00 C ATOM 6 CG TRP A 1 4.085 2.853 0.723 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.295 2.984 0.133 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.527 4.204 0.785 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.535 4.311 -0.152 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.472 5.109 0.223 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.325 4.751 1.264 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.226 6.486 0.141 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.070 6.129 1.188 1.00 0.00 C ATOM 14 CH2 TRP A 1 3.017 6.998 0.629 1.00 0.00 C ATOM 0 H1 TRP A 1 3.854 -0.472 -0.711 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.698 0.130 -1.799 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.009 1.102 -1.330 1.00 0.00 H new ATOM 0 HA TRP A 1 2.036 0.048 0.573 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.864 1.757 2.051 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.238 0.868 1.424 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.972 2.171 -0.083 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.390 4.660 -0.585 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.583 4.098 1.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.962 7.146 -0.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.137 6.523 1.563 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.815 8.058 0.575 1.00 0.00 H new ATOM 27 N TYR A 2 1.544 2.336 -1.616 1.00 0.00 N ATOM 28 CA TYR A 2 0.672 3.394 -2.119 1.00 0.00 C ATOM 29 C TYR A 2 -0.840 3.198 -2.006 1.00 0.00 C ATOM 30 O TYR A 2 -1.597 4.148 -2.198 1.00 0.00 O ATOM 31 CB TYR A 2 1.108 3.867 -3.509 1.00 0.00 C ATOM 32 CG TYR A 2 2.326 4.767 -3.497 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.560 4.286 -3.964 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.219 6.082 -3.020 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.688 5.119 -3.952 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.345 6.920 -3.008 1.00 0.00 C ATOM 37 CZ TYR A 2 4.583 6.442 -3.475 1.00 0.00 C ATOM 38 OH TYR A 2 5.677 7.255 -3.463 1.00 0.00 O ATOM 0 H TYR A 2 2.190 1.966 -2.313 1.00 0.00 H new ATOM 0 HA TYR A 2 0.830 4.196 -1.398 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.318 2.996 -4.129 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.280 4.399 -3.977 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.640 3.274 -4.333 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.269 6.450 -2.662 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.637 4.747 -4.308 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.261 7.932 -2.640 1.00 0.00 H new ATOM 0 HH TYR A 2 5.429 8.133 -3.104 1.00 0.00 H new ATOM 48 N HIS A 3 -1.294 1.984 -1.694 1.00 0.00 N ATOM 49 CA HIS A 3 -2.710 1.716 -1.478 1.00 0.00 C ATOM 50 C HIS A 3 -3.177 2.323 -0.155 1.00 0.00 C ATOM 51 O HIS A 3 -4.375 2.518 0.042 1.00 0.00 O ATOM 52 CB HIS A 3 -2.952 0.206 -1.499 1.00 0.00 C ATOM 53 CG HIS A 3 -2.100 -0.558 -0.523 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.711 -0.723 -0.610 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.561 -1.234 0.568 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.379 -1.489 0.440 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.465 -1.811 1.164 1.00 0.00 N ATOM 0 H HIS A 3 -0.694 1.167 -1.585 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.288 2.178 -2.278 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.002 0.012 -1.280 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.762 -0.169 -2.505 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.587 -1.303 0.899 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.627 -1.805 0.673 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.474 -2.383 2.008 1.00 0.00 H new ATOM 65 N ARG A 4 -2.237 2.617 0.748 1.00 0.00 N ATOM 66 CA ARG A 4 -2.525 3.258 2.024 1.00 0.00 C ATOM 67 C ARG A 4 -2.420 4.779 1.933 1.00 0.00 C ATOM 68 O ARG A 4 -2.637 5.470 2.927 1.00 0.00 O ATOM 69 CB ARG A 4 -1.580 2.724 3.102 1.00 0.00 C ATOM 70 CG ARG A 4 -1.767 1.221 3.302 1.00 0.00 C ATOM 71 CD ARG A 4 -0.863 0.740 4.438 1.00 0.00 C ATOM 72 NE ARG A 4 -1.041 -0.695 4.687 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.051 -1.590 4.750 1.00 0.00 C ATOM 74 NH1 ARG A 4 1.220 -1.227 4.604 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.332 -2.872 4.965 1.00 0.00 N ATOM 0 H ARG A 4 -1.248 2.413 0.608 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.554 3.017 2.293 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.548 2.931 2.820 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.764 3.245 4.042 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.809 1.001 3.535 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.527 0.688 2.382 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.178 0.942 4.188 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.087 1.300 5.346 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.993 -1.035 4.822 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.455 -0.248 4.440 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.960 -1.927 4.656 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.301 -3.169 5.081 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.421 -3.558 5.014 1.00 0.00 H new ATOM 89 N LEU A 5 -2.089 5.315 0.751 1.00 0.00 N ATOM 90 CA LEU A 5 -1.916 6.753 0.568 1.00 0.00 C ATOM 91 C LEU A 5 -3.207 7.498 0.918 1.00 0.00 C ATOM 92 O LEU A 5 -3.162 8.619 1.425 1.00 0.00 O ATOM 93 CB LEU A 5 -1.511 7.006 -0.886 1.00 0.00 C ATOM 94 CG LEU A 5 -1.317 8.494 -1.190 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.033 9.006 -0.539 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.227 8.692 -2.702 1.00 0.00 C ATOM 0 H LEU A 5 -1.936 4.766 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.137 7.125 1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.586 6.471 -1.100 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.275 6.600 -1.549 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.164 9.050 -0.789 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.092 10.065 -0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.093 8.869 0.541 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.819 8.450 -0.929 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.089 9.750 -2.923 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.381 8.126 -3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.146 8.341 -3.170 1.00 0.00 H new ATOM 108 N SER A 6 -4.357 6.874 0.650 1.00 0.00 N ATOM 109 CA SER A 6 -5.649 7.473 0.937 1.00 0.00 C ATOM 110 C SER A 6 -5.844 7.666 2.439 1.00 0.00 C ATOM 111 O SER A 6 -6.586 8.554 2.856 1.00 0.00 O ATOM 112 CB SER A 6 -6.746 6.573 0.367 1.00 0.00 C ATOM 113 OG SER A 6 -8.023 7.091 0.667 1.00 0.00 O ATOM 0 H SER A 6 -4.412 5.946 0.231 1.00 0.00 H new ATOM 0 HA SER A 6 -5.699 8.457 0.472 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.628 6.487 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.650 5.569 0.779 1.00 0.00 H new ATOM 0 HG SER A 6 -8.711 6.502 0.293 1.00 0.00 H new ATOM 119 N HIS A 7 -5.186 6.846 3.266 1.00 0.00 N ATOM 120 CA HIS A 7 -5.300 6.953 4.714 1.00 0.00 C ATOM 121 C HIS A 7 -4.441 8.103 5.237 1.00 0.00 C ATOM 122 O HIS A 7 -4.820 8.764 6.200 1.00 0.00 O ATOM 123 CB HIS A 7 -4.877 5.635 5.366 1.00 0.00 C ATOM 124 CG HIS A 7 -5.712 4.468 4.913 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.731 3.939 3.618 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.541 3.735 5.711 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.593 2.911 3.671 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.093 2.762 4.910 1.00 0.00 N ATOM 0 H HIS A 7 -4.567 6.099 2.949 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.339 7.159 4.970 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.830 5.439 5.134 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.951 5.730 6.449 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.727 3.888 6.764 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.851 2.286 2.829 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.764 2.052 5.205 1.00 0.00 H new ATOM 136 N LEU A 8 -3.287 8.346 4.607 1.00 0.00 N ATOM 137 CA LEU A 8 -2.408 9.431 5.016 1.00 0.00 C ATOM 138 C LEU A 8 -3.045 10.766 4.656 1.00 0.00 C ATOM 139 O LEU A 8 -3.075 11.681 5.481 1.00 0.00 O ATOM 140 CB LEU A 8 -1.059 9.315 4.303 1.00 0.00 C ATOM 141 CG LEU A 8 -0.094 8.341 4.984 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.512 6.883 4.807 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.289 8.525 4.361 1.00 0.00 C ATOM 0 H LEU A 8 -2.946 7.803 3.814 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.254 9.370 6.093 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.226 8.991 3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.596 10.300 4.255 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.095 8.559 6.052 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.206 6.235 5.309 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.501 6.733 5.240 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.540 6.639 3.745 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.994 7.840 4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.238 8.315 3.293 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.623 9.551 4.514 1.00 0.00 H new ATOM 155 N HIS A 9 -3.557 10.890 3.428 1.00 0.00 N ATOM 156 CA HIS A 9 -4.176 12.129 2.979 1.00 0.00 C ATOM 157 C HIS A 9 -5.548 12.355 3.610 1.00 0.00 C ATOM 158 O HIS A 9 -6.064 13.471 3.562 1.00 0.00 O ATOM 159 CB HIS A 9 -4.248 12.132 1.453 1.00 0.00 C ATOM 160 CG HIS A 9 -2.896 12.382 0.834 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.737 11.644 1.091 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.618 13.343 -0.093 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.784 12.199 0.328 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.283 13.218 -0.397 1.00 0.00 N ATOM 0 H HIS A 9 -3.552 10.145 2.731 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.557 12.963 3.309 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.637 11.175 1.105 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.948 12.900 1.123 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.310 14.061 -0.507 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.245 11.873 0.299 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.762 13.796 -1.056 1.00 0.00 H new ATOM 172 N SER A 10 -6.145 11.317 4.203 1.00 0.00 N ATOM 173 CA SER A 10 -7.395 11.469 4.935 1.00 0.00 C ATOM 174 C SER A 10 -7.132 12.032 6.329 1.00 0.00 C ATOM 175 O SER A 10 -7.929 12.818 6.840 1.00 0.00 O ATOM 176 CB SER A 10 -8.103 10.114 5.023 1.00 0.00 C ATOM 177 OG SER A 10 -9.251 10.209 5.840 1.00 0.00 O ATOM 0 H SER A 10 -5.779 10.365 4.188 1.00 0.00 H new ATOM 0 HA SER A 10 -8.038 12.171 4.405 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.386 9.779 4.025 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.421 9.366 5.429 1.00 0.00 H new ATOM 0 HG SER A 10 -9.693 9.336 5.885 1.00 0.00 H new ATOM 183 N ARG A 11 -6.011 11.635 6.946 1.00 0.00 N ATOM 184 CA ARG A 11 -5.618 12.121 8.263 1.00 0.00 C ATOM 185 C ARG A 11 -4.995 13.514 8.193 1.00 0.00 C ATOM 186 O ARG A 11 -4.823 14.165 9.220 1.00 0.00 O ATOM 187 CB ARG A 11 -4.651 11.122 8.905 1.00 0.00 C ATOM 188 CG ARG A 11 -5.378 9.820 9.247 1.00 0.00 C ATOM 189 CD ARG A 11 -4.385 8.801 9.805 1.00 0.00 C ATOM 190 NE ARG A 11 -5.053 7.537 10.132 1.00 0.00 N ATOM 191 CZ ARG A 11 -4.567 6.324 9.855 1.00 0.00 C ATOM 192 NH1 ARG A 11 -3.392 6.169 9.252 1.00 0.00 N ATOM 193 NH2 ARG A 11 -5.268 5.243 10.188 1.00 0.00 N ATOM 0 H ARG A 11 -5.355 10.967 6.541 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.513 12.207 8.879 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.825 10.917 8.224 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.220 11.553 9.808 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.164 10.013 9.978 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.862 9.419 8.357 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.596 8.621 9.075 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.908 9.205 10.698 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.955 7.588 10.606 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.841 6.987 8.991 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.042 5.232 9.051 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.171 5.344 10.652 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.903 4.314 9.979 1.00 0.00 H new ATOM 207 N LEU A 12 -4.662 13.973 6.983 1.00 0.00 N ATOM 208 CA LEU A 12 -4.110 15.300 6.770 1.00 0.00 C ATOM 209 C LEU A 12 -5.180 16.376 6.959 1.00 0.00 C ATOM 210 O LEU A 12 -4.861 17.514 7.304 1.00 0.00 O ATOM 211 CB LEU A 12 -3.556 15.354 5.340 1.00 0.00 C ATOM 212 CG LEU A 12 -3.059 16.747 4.941 1.00 0.00 C ATOM 213 CD1 LEU A 12 -1.806 17.129 5.727 1.00 0.00 C ATOM 214 CD2 LEU A 12 -2.740 16.750 3.446 1.00 0.00 C ATOM 0 H LEU A 12 -4.770 13.429 6.127 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.321 15.492 7.497 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.736 14.642 5.247 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.333 15.038 4.643 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.839 17.475 5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.475 18.122 5.424 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.032 17.132 6.793 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.016 16.406 5.526 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.385 17.738 3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.968 16.010 3.237 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.640 16.505 2.882 1.00 0.00 H new ATOM 226 N GLN A 13 -6.447 16.021 6.734 1.00 0.00 N ATOM 227 CA GLN A 13 -7.546 16.969 6.785 1.00 0.00 C ATOM 228 C GLN A 13 -7.761 17.478 8.209 1.00 0.00 C ATOM 229 O GLN A 13 -7.395 16.809 9.176 1.00 0.00 O ATOM 230 CB GLN A 13 -8.825 16.315 6.251 1.00 0.00 C ATOM 231 CG GLN A 13 -8.638 15.848 4.806 1.00 0.00 C ATOM 232 CD GLN A 13 -9.908 15.229 4.236 1.00 0.00 C ATOM 233 OE1 GLN A 13 -10.925 15.124 4.915 1.00 0.00 O ATOM 234 NE2 GLN A 13 -9.861 14.814 2.972 1.00 0.00 N ATOM 0 H GLN A 13 -6.733 15.067 6.512 1.00 0.00 H new ATOM 0 HA GLN A 13 -7.296 17.824 6.157 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.094 15.466 6.880 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.650 17.025 6.304 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.338 16.694 4.188 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.829 15.119 4.763 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.001 14.915 2.434 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -10.685 14.395 2.542 1.00 0.00 H new ATOM 243 N ASP A 14 -8.357 18.666 8.334 1.00 0.00 N ATOM 244 CA ASP A 14 -8.622 19.306 9.618 1.00 0.00 C ATOM 245 C ASP A 14 -7.405 19.570 10.514 1.00 0.00 C ATOM 246 O ASP A 14 -7.552 19.868 11.697 1.00 0.00 O ATOM 247 CB ASP A 14 -9.807 18.661 10.347 1.00 0.00 C ATOM 248 CG ASP A 14 -11.148 18.956 9.679 1.00 0.00 C ATOM 249 OD1 ASP A 14 -12.172 18.485 10.219 1.00 0.00 O ATOM 250 OD2 ASP A 14 -11.151 19.650 8.637 1.00 0.00 O ATOM 0 H ASP A 14 -8.672 19.215 7.534 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.920 20.320 9.353 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.657 17.582 10.389 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.833 19.020 11.376 1.00 0.00 H new HETATM 255 N NH2 A 15 -6.197 19.468 9.962 1.00 0.00 N TER 258 NH2 A 15