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+ -167:sc= -0.0385 (180deg=-0.043) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.454 K(o=0.45,f=-2.2!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -1.15 K(o=-1.2,f=-0.54) USER MOD Single : A 9 HIS : no HD1:sc= -0.803 X(o=-0.8,f=-0.32) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.981 0.357 -1.992 1.00 0.00 N ATOM 2 CA TRP A 1 2.337 0.858 -0.763 1.00 0.00 C ATOM 3 C TRP A 1 1.313 1.949 -1.076 1.00 0.00 C ATOM 4 O TRP A 1 0.552 2.333 -0.191 1.00 0.00 O ATOM 5 CB TRP A 1 3.386 1.423 0.202 1.00 0.00 C ATOM 6 CG TRP A 1 4.016 2.717 -0.214 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.152 2.855 -0.937 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.522 4.076 0.002 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.400 4.193 -1.166 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.422 4.993 -0.610 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.407 4.623 0.665 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.221 6.378 -0.574 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.194 6.011 0.700 1.00 0.00 C ATOM 14 CH2 TRP A 1 3.097 6.889 0.084 1.00 0.00 C ATOM 0 H1 TRP A 1 3.499 -0.519 -1.780 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.255 0.164 -2.711 1.00 0.00 H new ATOM 0 H3 TRP A 1 3.644 1.072 -2.353 1.00 0.00 H new ATOM 0 HA TRP A 1 1.825 0.015 -0.299 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.919 1.564 1.177 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.174 0.680 0.330 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.771 2.040 -1.283 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.206 4.547 -1.682 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.704 3.965 1.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.926 7.045 -1.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.326 6.406 1.207 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.926 7.955 0.117 1.00 0.00 H new ATOM 27 N TYR A 2 1.274 2.461 -2.313 1.00 0.00 N ATOM 28 CA TYR A 2 0.467 3.624 -2.659 1.00 0.00 C ATOM 29 C TYR A 2 -1.036 3.574 -2.375 1.00 0.00 C ATOM 30 O TYR A 2 -1.696 4.611 -2.418 1.00 0.00 O ATOM 31 CB TYR A 2 0.784 4.130 -4.068 1.00 0.00 C ATOM 32 CG TYR A 2 2.080 4.901 -4.166 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.190 4.342 -4.814 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.170 6.188 -3.609 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.390 5.063 -4.909 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.365 6.913 -3.700 1.00 0.00 C ATOM 37 CZ TYR A 2 4.485 6.353 -4.350 1.00 0.00 C ATOM 38 OH TYR A 2 5.649 7.059 -4.440 1.00 0.00 O ATOM 0 H TYR A 2 1.802 2.077 -3.096 1.00 0.00 H new ATOM 0 HA TYR A 2 0.793 4.361 -1.925 1.00 0.00 H new ATOM 0 HB2 TYR A 2 0.827 3.279 -4.748 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -0.033 4.767 -4.407 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.121 3.353 -5.242 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.315 6.619 -3.109 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.242 4.629 -5.411 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.429 7.902 -3.272 1.00 0.00 H new ATOM 0 HH TYR A 2 5.539 7.929 -4.002 1.00 0.00 H new ATOM 48 N HIS A 3 -1.587 2.394 -2.086 1.00 0.00 N ATOM 49 CA HIS A 3 -2.993 2.269 -1.724 1.00 0.00 C ATOM 50 C HIS A 3 -3.231 2.798 -0.310 1.00 0.00 C ATOM 51 O HIS A 3 -4.360 3.140 0.038 1.00 0.00 O ATOM 52 CB HIS A 3 -3.414 0.801 -1.819 1.00 0.00 C ATOM 53 CG HIS A 3 -2.560 -0.113 -0.982 1.00 0.00 C ATOM 54 ND1 HIS A 3 -1.237 -0.459 -1.258 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.967 -0.751 0.154 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.877 -1.297 -0.271 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.892 -1.492 0.589 1.00 0.00 N ATOM 0 H HIS A 3 -1.076 1.511 -2.097 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.593 2.862 -2.415 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.453 0.706 -1.505 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.365 0.482 -2.860 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.940 -0.687 0.619 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.098 -1.753 -0.181 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.869 -2.085 1.418 1.00 0.00 H new ATOM 65 N ARG A 4 -2.174 2.870 0.507 1.00 0.00 N ATOM 66 CA ARG A 4 -2.263 3.385 1.868 1.00 0.00 C ATOM 67 C ARG A 4 -2.269 4.907 1.895 1.00 0.00 C ATOM 68 O ARG A 4 -2.568 5.497 2.930 1.00 0.00 O ATOM 69 CB ARG A 4 -1.091 2.866 2.706 1.00 0.00 C ATOM 70 CG ARG A 4 -1.110 1.342 2.805 1.00 0.00 C ATOM 71 CD ARG A 4 0.068 0.838 3.645 1.00 0.00 C ATOM 72 NE ARG A 4 -0.009 1.318 5.030 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.649 0.687 6.017 1.00 0.00 C ATOM 74 NH1 ARG A 4 -1.286 -0.461 5.796 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.659 1.204 7.240 1.00 0.00 N ATOM 0 H ARG A 4 -1.236 2.572 0.239 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.204 3.033 2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.151 3.192 2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.137 3.298 3.706 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.048 1.014 3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.063 0.907 1.807 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.080 -0.252 3.638 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.004 1.170 3.196 1.00 0.00 H new ATOM 0 HE ARG A 4 0.460 2.196 5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.290 -0.871 4.862 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.770 -0.931 6.561 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.177 2.084 7.426 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.148 0.721 7.994 1.00 0.00 H new ATOM 89 N LEU A 5 -1.947 5.545 0.768 1.00 0.00 N ATOM 90 CA LEU A 5 -1.879 6.995 0.680 1.00 0.00 C ATOM 91 C LEU A 5 -3.222 7.617 1.062 1.00 0.00 C ATOM 92 O LEU A 5 -3.270 8.722 1.598 1.00 0.00 O ATOM 93 CB LEU A 5 -1.497 7.351 -0.759 1.00 0.00 C ATOM 94 CG LEU A 5 -1.327 8.858 -0.968 1.00 0.00 C ATOM 95 CD1 LEU A 5 0.005 9.335 -0.389 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.354 9.152 -2.463 1.00 0.00 C ATOM 0 H LEU A 5 -1.727 5.067 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.135 7.389 1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.568 6.845 -1.020 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.264 6.978 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.137 9.381 -0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.107 10.409 -0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.035 9.122 0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.824 8.815 -0.886 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.234 10.223 -2.625 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.541 8.617 -2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.307 8.826 -2.881 1.00 0.00 H new ATOM 108 N SER A 6 -4.319 6.897 0.792 1.00 0.00 N ATOM 109 CA SER A 6 -5.655 7.363 1.112 1.00 0.00 C ATOM 110 C SER A 6 -5.847 7.505 2.621 1.00 0.00 C ATOM 111 O SER A 6 -6.615 8.358 3.063 1.00 0.00 O ATOM 112 CB SER A 6 -6.673 6.378 0.536 1.00 0.00 C ATOM 113 OG SER A 6 -7.990 6.792 0.840 1.00 0.00 O ATOM 0 H SER A 6 -4.295 5.980 0.347 1.00 0.00 H new ATOM 0 HA SER A 6 -5.801 8.349 0.671 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.548 6.307 -0.545 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.495 5.383 0.943 1.00 0.00 H new ATOM 0 HG SER A 6 -8.629 6.152 0.463 1.00 0.00 H new ATOM 119 N HIS A 7 -5.157 6.684 3.422 1.00 0.00 N ATOM 120 CA HIS A 7 -5.308 6.725 4.868 1.00 0.00 C ATOM 121 C HIS A 7 -4.488 7.872 5.455 1.00 0.00 C ATOM 122 O HIS A 7 -4.891 8.463 6.453 1.00 0.00 O ATOM 123 CB HIS A 7 -4.868 5.396 5.486 1.00 0.00 C ATOM 124 CG HIS A 7 -5.338 4.178 4.730 1.00 0.00 C ATOM 125 ND1 HIS A 7 -6.639 3.952 4.275 1.00 0.00 N ATOM 126 CD2 HIS A 7 -4.560 3.103 4.416 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.599 2.756 3.666 1.00 0.00 C ATOM 128 NE2 HIS A 7 -5.367 2.221 3.741 1.00 0.00 N ATOM 0 H HIS A 7 -4.492 5.987 3.087 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.360 6.890 5.101 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.780 5.377 5.543 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.242 5.342 6.509 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.514 2.971 4.652 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.442 2.287 3.181 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.082 1.318 3.362 1.00 0.00 H new ATOM 136 N LEU A 8 -3.339 8.190 4.844 1.00 0.00 N ATOM 137 CA LEU A 8 -2.497 9.282 5.308 1.00 0.00 C ATOM 138 C LEU A 8 -3.156 10.617 4.979 1.00 0.00 C ATOM 139 O LEU A 8 -3.210 11.500 5.832 1.00 0.00 O ATOM 140 CB LEU A 8 -1.125 9.221 4.620 1.00 0.00 C ATOM 141 CG LEU A 8 -0.156 8.260 5.309 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.562 6.801 5.128 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.225 8.462 4.690 1.00 0.00 C ATOM 0 H LEU A 8 -2.977 7.700 4.026 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.368 9.188 6.386 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.258 8.913 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.688 10.219 4.603 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.161 8.475 6.378 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.157 6.158 5.635 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.553 6.644 5.554 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.580 6.558 4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.938 7.787 5.164 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.179 8.250 3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.545 9.493 4.842 1.00 0.00 H new ATOM 155 N HIS A 9 -3.664 10.773 3.752 1.00 0.00 N ATOM 156 CA HIS A 9 -4.287 12.023 3.345 1.00 0.00 C ATOM 157 C HIS A 9 -5.651 12.229 3.999 1.00 0.00 C ATOM 158 O HIS A 9 -6.110 13.362 4.109 1.00 0.00 O ATOM 159 CB HIS A 9 -4.373 12.075 1.817 1.00 0.00 C ATOM 160 CG HIS A 9 -3.047 12.438 1.198 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.836 11.786 1.434 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.846 13.434 0.289 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.931 12.428 0.677 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.508 13.418 -0.024 1.00 0.00 N ATOM 0 H HIS A 9 -3.653 10.050 3.032 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.664 12.848 3.691 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.699 11.107 1.437 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.126 12.805 1.519 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.593 14.105 -0.108 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.120 12.181 0.637 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.036 14.047 -0.674 1.00 0.00 H new ATOM 172 N SER A 10 -6.303 11.147 4.439 1.00 0.00 N ATOM 173 CA SER A 10 -7.564 11.252 5.164 1.00 0.00 C ATOM 174 C SER A 10 -7.334 11.783 6.577 1.00 0.00 C ATOM 175 O SER A 10 -8.255 12.294 7.213 1.00 0.00 O ATOM 176 CB SER A 10 -8.232 9.877 5.204 1.00 0.00 C ATOM 177 OG SER A 10 -9.426 9.927 5.961 1.00 0.00 O ATOM 0 H SER A 10 -5.974 10.191 4.303 1.00 0.00 H new ATOM 0 HA SER A 10 -8.218 11.957 4.650 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.451 9.543 4.190 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.549 9.147 5.639 1.00 0.00 H new ATOM 0 HG SER A 10 -9.842 9.040 5.975 1.00 0.00 H new ATOM 183 N ARG A 11 -6.095 11.666 7.072 1.00 0.00 N ATOM 184 CA ARG A 11 -5.698 12.190 8.375 1.00 0.00 C ATOM 185 C ARG A 11 -5.004 13.547 8.252 1.00 0.00 C ATOM 186 O ARG A 11 -4.868 14.259 9.247 1.00 0.00 O ATOM 187 CB ARG A 11 -4.792 11.169 9.069 1.00 0.00 C ATOM 188 CG ARG A 11 -5.584 9.910 9.430 1.00 0.00 C ATOM 189 CD ARG A 11 -4.658 8.885 10.087 1.00 0.00 C ATOM 190 NE ARG A 11 -5.383 7.656 10.433 1.00 0.00 N ATOM 191 CZ ARG A 11 -5.824 7.349 11.656 1.00 0.00 C ATOM 192 NH1 ARG A 11 -5.655 8.186 12.678 1.00 0.00 N ATOM 193 NH2 ARG A 11 -6.449 6.194 11.860 1.00 0.00 N ATOM 0 H ARG A 11 -5.338 11.201 6.572 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.593 12.350 8.977 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.960 10.908 8.415 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.363 11.607 9.970 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.399 10.164 10.108 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.035 9.484 8.534 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.837 8.647 9.411 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.216 9.315 10.986 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.563 6.987 9.684 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.182 9.078 12.534 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.998 7.935 13.605 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.590 5.547 11.085 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.788 5.955 12.792 1.00 0.00 H new ATOM 207 N LEU A 12 -4.563 13.905 7.043 1.00 0.00 N ATOM 208 CA LEU A 12 -3.915 15.183 6.786 1.00 0.00 C ATOM 209 C LEU A 12 -4.949 16.294 6.633 1.00 0.00 C ATOM 210 O LEU A 12 -4.701 17.433 7.027 1.00 0.00 O ATOM 211 CB LEU A 12 -3.088 15.051 5.504 1.00 0.00 C ATOM 212 CG LEU A 12 -2.451 16.379 5.077 1.00 0.00 C ATOM 213 CD1 LEU A 12 -1.357 16.788 6.058 1.00 0.00 C ATOM 214 CD2 LEU A 12 -1.840 16.213 3.690 1.00 0.00 C ATOM 0 H LEU A 12 -4.648 13.312 6.217 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.271 15.443 7.626 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.305 14.308 5.656 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.726 14.683 4.700 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.219 17.152 5.064 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.917 17.733 5.739 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.786 16.906 7.053 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.586 16.018 6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.385 17.153 3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.079 15.433 3.719 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.619 15.934 2.980 1.00 0.00 H new ATOM 226 N GLN A 13 -6.111 15.965 6.059 1.00 0.00 N ATOM 227 CA GLN A 13 -7.152 16.945 5.802 1.00 0.00 C ATOM 228 C GLN A 13 -7.756 17.464 7.105 1.00 0.00 C ATOM 229 O GLN A 13 -7.633 16.832 8.151 1.00 0.00 O ATOM 230 CB GLN A 13 -8.232 16.333 4.902 1.00 0.00 C ATOM 231 CG GLN A 13 -8.898 15.124 5.570 1.00 0.00 C ATOM 232 CD GLN A 13 -10.007 14.524 4.713 1.00 0.00 C ATOM 233 OE1 GLN A 13 -10.371 15.058 3.668 1.00 0.00 O ATOM 234 NE2 GLN A 13 -10.558 13.398 5.152 1.00 0.00 N ATOM 0 H GLN A 13 -6.348 15.018 5.764 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.707 17.797 5.288 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -8.987 17.086 4.673 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -7.788 16.028 3.954 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.145 14.362 5.770 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -9.310 15.426 6.533 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.235 12.978 6.023 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.304 12.953 4.618 1.00 0.00 H new ATOM 243 N ASP A 14 -8.413 18.623 7.034 1.00 0.00 N ATOM 244 CA ASP A 14 -9.052 19.233 8.188 1.00 0.00 C ATOM 245 C ASP A 14 -10.292 18.472 8.653 1.00 0.00 C ATOM 246 O ASP A 14 -11.379 18.633 8.099 1.00 0.00 O ATOM 247 CB ASP A 14 -9.300 20.722 7.926 1.00 0.00 C ATOM 248 CG ASP A 14 -10.223 21.375 8.955 1.00 0.00 C ATOM 249 OD1 ASP A 14 -10.349 20.825 10.073 1.00 0.00 O ATOM 250 OD2 ASP A 14 -10.800 22.431 8.615 1.00 0.00 O ATOM 0 H ASP A 14 -8.514 19.160 6.173 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.368 19.164 9.034 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.344 21.246 7.922 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.733 20.841 6.933 1.00 0.00 H new HETATM 255 N NH2 A 15 -10.124 17.640 9.677 1.00 0.00 N TER 258 NH2 A 15