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+ 177:sc= -0.0542 (180deg=-0.0608) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.437 K(o=0.44,f=-2.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.182 K(o=-0.18,f=-1.3) USER MOD Single : A 9 HIS : no HD1:sc= -0.95 K(o=-0.95,f=-0.34) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.883 K(o=0.88,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.927 0.503 -1.805 1.00 0.00 N ATOM 2 CA TRP A 1 2.186 0.943 -0.607 1.00 0.00 C ATOM 3 C TRP A 1 1.172 2.036 -0.950 1.00 0.00 C ATOM 4 O TRP A 1 0.341 2.372 -0.107 1.00 0.00 O ATOM 5 CB TRP A 1 3.148 1.467 0.467 1.00 0.00 C ATOM 6 CG TRP A 1 3.824 2.770 0.165 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.013 2.924 -0.457 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.328 4.124 0.406 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.297 4.269 -0.592 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.285 5.057 -0.074 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.162 4.650 0.996 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.101 6.440 0.024 1.00 0.00 C ATOM 13 CZ3 TRP A 1 1.964 6.036 1.094 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.928 6.931 0.613 1.00 0.00 C ATOM 0 H1 TRP A 1 3.642 -0.202 -1.532 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.265 0.079 -2.486 1.00 0.00 H new ATOM 0 H3 TRP A 1 3.397 1.321 -2.242 1.00 0.00 H new ATOM 0 HA TRP A 1 1.652 0.075 -0.222 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.595 1.575 1.400 1.00 0.00 H new ATOM 0 HB3 TRP A 1 3.916 0.713 0.637 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.646 2.118 -0.797 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.147 4.636 -1.020 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.409 3.977 1.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.852 7.120 -0.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.059 6.416 1.545 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.768 7.996 0.696 1.00 0.00 H new ATOM 27 N TYR A 2 1.224 2.598 -2.166 1.00 0.00 N ATOM 28 CA TYR A 2 0.392 3.737 -2.534 1.00 0.00 C ATOM 29 C TYR A 2 -1.124 3.593 -2.414 1.00 0.00 C ATOM 30 O TYR A 2 -1.846 4.586 -2.495 1.00 0.00 O ATOM 31 CB TYR A 2 0.826 4.337 -3.872 1.00 0.00 C ATOM 32 CG TYR A 2 2.088 5.166 -3.789 1.00 0.00 C ATOM 33 CD1 TYR A 2 2.055 6.425 -3.173 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.287 4.683 -4.333 1.00 0.00 C ATOM 35 CE1 TYR A 2 3.218 7.204 -3.094 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.456 5.455 -4.258 1.00 0.00 C ATOM 37 CZ TYR A 2 4.426 6.721 -3.641 1.00 0.00 C ATOM 38 OH TYR A 2 5.559 7.472 -3.570 1.00 0.00 O ATOM 0 H TYR A 2 1.840 2.274 -2.912 1.00 0.00 H new ATOM 0 HA TYR A 2 0.595 4.448 -1.733 1.00 0.00 H new ATOM 0 HB2 TYR A 2 0.979 3.530 -4.589 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.019 4.959 -4.260 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.130 6.796 -2.758 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.310 3.715 -4.811 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.190 8.172 -2.615 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.379 5.079 -4.673 1.00 0.00 H new ATOM 0 HH TYR A 2 6.299 6.989 -3.994 1.00 0.00 H new ATOM 48 N HIS A 3 -1.622 2.367 -2.224 1.00 0.00 N ATOM 49 CA HIS A 3 -3.043 2.142 -2.012 1.00 0.00 C ATOM 50 C HIS A 3 -3.467 2.622 -0.626 1.00 0.00 C ATOM 51 O HIS A 3 -4.653 2.844 -0.384 1.00 0.00 O ATOM 52 CB HIS A 3 -3.350 0.652 -2.189 1.00 0.00 C ATOM 53 CG HIS A 3 -2.528 -0.245 -1.302 1.00 0.00 C ATOM 54 ND1 HIS A 3 -1.153 -0.464 -1.419 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.015 -1.003 -0.275 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.847 -1.345 -0.456 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.941 -1.688 0.247 1.00 0.00 N ATOM 0 H HIS A 3 -1.056 1.519 -2.214 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.610 2.714 -2.746 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.407 0.481 -1.984 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.178 0.376 -3.229 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.040 -1.055 0.061 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.145 -1.728 -0.270 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.970 -2.341 1.030 1.00 0.00 H new ATOM 65 N ARG A 4 -2.499 2.789 0.283 1.00 0.00 N ATOM 66 CA ARG A 4 -2.736 3.308 1.625 1.00 0.00 C ATOM 67 C ARG A 4 -2.545 4.822 1.692 1.00 0.00 C ATOM 68 O ARG A 4 -2.653 5.397 2.770 1.00 0.00 O ATOM 69 CB ARG A 4 -1.812 2.622 2.631 1.00 0.00 C ATOM 70 CG ARG A 4 -2.099 1.120 2.699 1.00 0.00 C ATOM 71 CD ARG A 4 -1.184 0.447 3.727 1.00 0.00 C ATOM 72 NE ARG A 4 -1.408 0.979 5.078 1.00 0.00 N ATOM 73 CZ ARG A 4 -2.362 0.550 5.911 1.00 0.00 C ATOM 74 NH1 ARG A 4 -3.199 -0.422 5.553 1.00 0.00 N ATOM 75 NH2 ARG A 4 -2.481 1.094 7.118 1.00 0.00 N ATOM 0 H ARG A 4 -1.521 2.564 0.101 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.774 3.091 1.879 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.773 2.785 2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.946 3.067 3.617 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.142 0.955 2.968 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.947 0.670 1.718 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.361 -0.628 3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.143 0.599 3.443 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.794 1.726 5.403 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.118 -0.851 4.631 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.921 -0.737 6.201 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.845 1.837 7.407 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.208 0.768 7.755 1.00 0.00 H new ATOM 89 N LEU A 5 -2.261 5.476 0.564 1.00 0.00 N ATOM 90 CA LEU A 5 -2.009 6.910 0.551 1.00 0.00 C ATOM 91 C LEU A 5 -3.211 7.679 1.101 1.00 0.00 C ATOM 92 O LEU A 5 -3.047 8.709 1.752 1.00 0.00 O ATOM 93 CB LEU A 5 -1.704 7.330 -0.889 1.00 0.00 C ATOM 94 CG LEU A 5 -1.402 8.826 -1.005 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.021 9.136 -0.430 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.421 9.224 -2.477 1.00 0.00 C ATOM 0 H LEU A 5 -2.201 5.030 -0.352 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.158 7.142 1.192 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.852 6.760 -1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.554 7.083 -1.525 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.155 9.383 -0.448 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.179 10.204 -0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.008 8.848 0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.736 8.577 -0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.207 10.289 -2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.666 8.654 -3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.404 9.014 -2.898 1.00 0.00 H new ATOM 108 N SER A 6 -4.422 7.178 0.841 1.00 0.00 N ATOM 109 CA SER A 6 -5.642 7.809 1.324 1.00 0.00 C ATOM 110 C SER A 6 -5.728 7.743 2.849 1.00 0.00 C ATOM 111 O SER A 6 -6.341 8.610 3.466 1.00 0.00 O ATOM 112 CB SER A 6 -6.841 7.113 0.684 1.00 0.00 C ATOM 113 OG SER A 6 -8.043 7.672 1.169 1.00 0.00 O ATOM 0 H SER A 6 -4.578 6.331 0.294 1.00 0.00 H new ATOM 0 HA SER A 6 -5.638 8.863 1.045 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.795 7.216 -0.400 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.812 6.046 0.905 1.00 0.00 H new ATOM 0 HG SER A 6 -8.806 7.220 0.752 1.00 0.00 H new ATOM 119 N HIS A 7 -5.116 6.726 3.465 1.00 0.00 N ATOM 120 CA HIS A 7 -5.147 6.566 4.911 1.00 0.00 C ATOM 121 C HIS A 7 -4.197 7.545 5.595 1.00 0.00 C ATOM 122 O HIS A 7 -4.384 7.867 6.766 1.00 0.00 O ATOM 123 CB HIS A 7 -4.771 5.129 5.275 1.00 0.00 C ATOM 124 CG HIS A 7 -5.716 4.114 4.689 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.877 3.852 3.325 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.525 3.277 5.405 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.796 2.881 3.254 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.201 2.512 4.483 1.00 0.00 N ATOM 0 H HIS A 7 -4.592 6.001 2.975 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.157 6.780 5.260 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.760 4.923 4.924 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.760 5.025 6.360 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.616 3.226 6.480 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.163 2.451 2.334 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.890 1.790 4.694 1.00 0.00 H new ATOM 136 N LEU A 8 -3.177 8.025 4.874 1.00 0.00 N ATOM 137 CA LEU A 8 -2.244 9.004 5.407 1.00 0.00 C ATOM 138 C LEU A 8 -2.769 10.416 5.170 1.00 0.00 C ATOM 139 O LEU A 8 -2.689 11.260 6.059 1.00 0.00 O ATOM 140 CB LEU A 8 -0.886 8.855 4.713 1.00 0.00 C ATOM 141 CG LEU A 8 -0.015 7.748 5.320 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.540 6.352 4.999 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.391 7.889 4.745 1.00 0.00 C ATOM 0 H LEU A 8 -2.982 7.744 3.913 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.134 8.834 6.478 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.047 8.643 3.656 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.350 9.802 4.770 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.026 7.859 6.404 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.112 5.605 5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.549 6.242 5.397 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.559 6.210 3.918 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.034 7.113 5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.353 7.786 3.661 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.793 8.869 5.003 1.00 0.00 H new ATOM 155 N HIS A 9 -3.310 10.688 3.979 1.00 0.00 N ATOM 156 CA HIS A 9 -3.801 12.020 3.665 1.00 0.00 C ATOM 157 C HIS A 9 -5.121 12.339 4.361 1.00 0.00 C ATOM 158 O HIS A 9 -5.380 13.499 4.666 1.00 0.00 O ATOM 159 CB HIS A 9 -3.912 12.171 2.147 1.00 0.00 C ATOM 160 CG HIS A 9 -2.576 12.438 1.504 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.445 11.625 1.618 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.286 13.497 0.692 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.497 12.230 0.885 1.00 0.00 C ATOM 164 NE2 HIS A 9 -0.971 13.353 0.317 1.00 0.00 N ATOM 0 H HIS A 9 -3.416 10.007 3.227 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.084 12.747 4.048 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.343 11.264 1.724 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.596 12.987 1.913 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.958 14.291 0.401 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.512 11.864 0.767 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.447 13.987 -0.286 1.00 0.00 H new ATOM 172 N SER A 10 -5.967 11.339 4.628 1.00 0.00 N ATOM 173 CA SER A 10 -7.210 11.547 5.363 1.00 0.00 C ATOM 174 C SER A 10 -6.932 11.994 6.800 1.00 0.00 C ATOM 175 O SER A 10 -7.800 12.578 7.444 1.00 0.00 O ATOM 176 CB SER A 10 -8.026 10.253 5.347 1.00 0.00 C ATOM 177 OG SER A 10 -9.204 10.395 6.109 1.00 0.00 O ATOM 0 H SER A 10 -5.808 10.373 4.342 1.00 0.00 H new ATOM 0 HA SER A 10 -7.780 12.340 4.879 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.281 9.991 4.320 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.426 9.435 5.745 1.00 0.00 H new ATOM 0 HG SER A 10 -9.712 9.557 6.085 1.00 0.00 H new ATOM 183 N ARG A 11 -5.722 11.724 7.304 1.00 0.00 N ATOM 184 CA ARG A 11 -5.291 12.134 8.636 1.00 0.00 C ATOM 185 C ARG A 11 -4.793 13.582 8.651 1.00 0.00 C ATOM 186 O ARG A 11 -4.198 14.022 9.634 1.00 0.00 O ATOM 187 CB ARG A 11 -4.230 11.160 9.155 1.00 0.00 C ATOM 188 CG ARG A 11 -4.852 9.791 9.428 1.00 0.00 C ATOM 189 CD ARG A 11 -3.770 8.816 9.894 1.00 0.00 C ATOM 190 NE ARG A 11 -4.331 7.482 10.144 1.00 0.00 N ATOM 191 CZ ARG A 11 -4.552 6.961 11.355 1.00 0.00 C ATOM 192 NH1 ARG A 11 -4.286 7.657 12.458 1.00 0.00 N ATOM 193 NH2 ARG A 11 -5.041 5.732 11.467 1.00 0.00 N ATOM 0 H ARG A 11 -5.009 11.208 6.788 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.150 12.100 9.306 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.428 11.063 8.424 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.783 11.552 10.068 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.628 9.879 10.189 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.332 9.412 8.525 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.987 8.749 9.138 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.303 9.194 10.804 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.570 6.911 9.333 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.908 8.602 12.386 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.460 7.246 13.375 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.247 5.187 10.630 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.210 5.333 12.390 1.00 0.00 H new ATOM 207 N LEU A 12 -5.036 14.325 7.567 1.00 0.00 N ATOM 208 CA LEU A 12 -4.621 15.714 7.434 1.00 0.00 C ATOM 209 C LEU A 12 -5.653 16.521 6.640 1.00 0.00 C ATOM 210 O LEU A 12 -5.865 17.704 6.907 1.00 0.00 O ATOM 211 CB LEU A 12 -3.269 15.728 6.711 1.00 0.00 C ATOM 212 CG LEU A 12 -2.787 17.145 6.379 1.00 0.00 C ATOM 213 CD1 LEU A 12 -2.378 17.881 7.654 1.00 0.00 C ATOM 214 CD2 LEU A 12 -1.585 17.055 5.446 1.00 0.00 C ATOM 0 H LEU A 12 -5.533 13.969 6.750 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.537 16.173 8.419 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.524 15.232 7.334 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.349 15.151 5.790 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.598 17.693 5.899 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.038 18.885 7.401 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.233 17.946 8.327 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.571 17.338 8.145 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.236 18.059 5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.785 16.500 5.936 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.874 16.541 4.529 1.00 0.00 H new ATOM 226 N GLN A 13 -6.291 15.865 5.670 1.00 0.00 N ATOM 227 CA GLN A 13 -7.280 16.457 4.792 1.00 0.00 C ATOM 228 C GLN A 13 -8.513 16.909 5.582 1.00 0.00 C ATOM 229 O GLN A 13 -8.807 16.364 6.645 1.00 0.00 O ATOM 230 CB GLN A 13 -7.631 15.415 3.723 1.00 0.00 C ATOM 231 CG GLN A 13 -8.719 15.867 2.754 1.00 0.00 C ATOM 232 CD GLN A 13 -8.302 17.114 1.975 1.00 0.00 C ATOM 233 OE1 GLN A 13 -7.144 17.259 1.586 1.00 0.00 O ATOM 234 NE2 GLN A 13 -9.238 18.025 1.739 1.00 0.00 N ATOM 0 H GLN A 13 -6.123 14.878 5.474 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.884 17.352 4.313 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.732 15.172 3.157 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -7.955 14.498 4.216 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.942 15.060 2.056 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -9.636 16.073 3.307 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.190 17.877 2.074 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -9.005 18.873 1.222 1.00 0.00 H new ATOM 243 N ASP A 14 -9.235 17.902 5.062 1.00 0.00 N ATOM 244 CA ASP A 14 -10.430 18.448 5.700 1.00 0.00 C ATOM 245 C ASP A 14 -10.232 19.044 7.097 1.00 0.00 C ATOM 246 O ASP A 14 -11.199 19.317 7.810 1.00 0.00 O ATOM 247 CB ASP A 14 -11.624 17.495 5.591 1.00 0.00 C ATOM 248 CG ASP A 14 -12.184 17.393 4.170 1.00 0.00 C ATOM 249 OD1 ASP A 14 -11.599 18.004 3.249 1.00 0.00 O ATOM 250 OD2 ASP A 14 -13.209 16.695 4.013 1.00 0.00 O ATOM 0 H ASP A 14 -9.003 18.353 4.177 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.675 19.332 5.111 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.322 16.503 5.928 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.413 17.833 6.263 1.00 0.00 H new HETATM 255 N NH2 A 15 -8.982 19.251 7.510 1.00 0.00 N TER 258 NH2 A 15