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+ -122:sc= 0.149 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.323 K(o=-0.32,f=-1.6) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.002 X(o=-0.002,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.338 X(o=-0.34,f=-0.016) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.531 3.667 0.529 1.00 0.00 N ATOM 2 CA TRP A 1 0.830 4.086 1.913 1.00 0.00 C ATOM 3 C TRP A 1 0.605 2.912 2.866 1.00 0.00 C ATOM 4 O TRP A 1 0.142 1.852 2.449 1.00 0.00 O ATOM 5 CB TRP A 1 -0.004 5.319 2.286 1.00 0.00 C ATOM 6 CG TRP A 1 0.298 5.931 3.622 1.00 0.00 C ATOM 7 CD1 TRP A 1 1.340 6.753 3.883 1.00 0.00 C ATOM 8 CD2 TRP A 1 -0.388 5.755 4.904 1.00 0.00 C ATOM 9 NE1 TRP A 1 1.339 7.105 5.217 1.00 0.00 N ATOM 10 CE2 TRP A 1 0.297 6.513 5.896 1.00 0.00 C ATOM 11 CE3 TRP A 1 -1.518 5.033 5.326 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -0.111 6.543 7.236 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -1.935 5.056 6.669 1.00 0.00 C ATOM 14 CH2 TRP A 1 -1.236 5.806 7.625 1.00 0.00 C ATOM 0 H1 TRP A 1 1.371 3.812 -0.067 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.269 2.661 0.520 1.00 0.00 H new ATOM 0 H3 TRP A 1 -0.258 4.233 0.158 1.00 0.00 H new ATOM 0 HA TRP A 1 1.877 4.377 1.996 1.00 0.00 H new ATOM 0 HB2 TRP A 1 0.142 6.079 1.518 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -1.058 5.042 2.264 1.00 0.00 H new ATOM 0 HD1 TRP A 1 2.065 7.085 3.155 1.00 0.00 H new ATOM 0 HE1 TRP A 1 2.024 7.726 5.647 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -2.075 4.451 4.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 0.436 7.128 7.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -2.804 4.489 6.967 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -1.563 5.815 8.654 1.00 0.00 H new ATOM 27 N TYR A 2 0.931 3.094 4.152 1.00 0.00 N ATOM 28 CA TYR A 2 0.875 2.038 5.157 1.00 0.00 C ATOM 29 C TYR A 2 -0.417 1.232 5.303 1.00 0.00 C ATOM 30 O TYR A 2 -0.401 0.141 5.864 1.00 0.00 O ATOM 31 CB TYR A 2 1.439 2.542 6.489 1.00 0.00 C ATOM 32 CG TYR A 2 1.045 1.720 7.698 1.00 0.00 C ATOM 33 CD1 TYR A 2 -0.175 1.973 8.345 1.00 0.00 C ATOM 34 CD2 TYR A 2 1.893 0.707 8.172 1.00 0.00 C ATOM 35 CE1 TYR A 2 -0.554 1.209 9.459 1.00 0.00 C ATOM 36 CE2 TYR A 2 1.518 -0.059 9.286 1.00 0.00 C ATOM 37 CZ TYR A 2 0.292 0.185 9.934 1.00 0.00 C ATOM 38 OH TYR A 2 -0.072 -0.563 11.012 1.00 0.00 O ATOM 0 H TYR A 2 1.244 3.991 4.523 1.00 0.00 H new ATOM 0 HA TYR A 2 1.522 1.261 4.749 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.527 2.564 6.421 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.108 3.569 6.642 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -0.823 2.758 7.984 1.00 0.00 H new ATOM 0 HD2 TYR A 2 2.835 0.517 7.679 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -1.494 1.405 9.953 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.172 -0.839 9.648 1.00 0.00 H new ATOM 0 HH TYR A 2 0.626 -1.223 11.203 1.00 0.00 H new ATOM 48 N HIS A 3 -1.550 1.741 4.804 1.00 0.00 N ATOM 49 CA HIS A 3 -2.807 1.016 4.910 1.00 0.00 C ATOM 50 C HIS A 3 -2.752 -0.296 4.122 1.00 0.00 C ATOM 51 O HIS A 3 -3.537 -1.203 4.386 1.00 0.00 O ATOM 52 CB HIS A 3 -3.965 1.903 4.446 1.00 0.00 C ATOM 53 CG HIS A 3 -3.918 2.321 3.002 1.00 0.00 C ATOM 54 ND1 HIS A 3 -4.037 1.464 1.905 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.811 3.609 2.554 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.989 2.259 0.824 1.00 0.00 C ATOM 57 NE2 HIS A 3 -3.852 3.549 1.183 1.00 0.00 N ATOM 0 H HIS A 3 -1.615 2.642 4.330 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.975 0.757 5.955 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.901 1.372 4.623 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.985 2.799 5.066 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.713 4.498 3.159 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.052 1.910 -0.196 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.789 4.344 0.547 1.00 0.00 H new ATOM 65 N ARG A 4 -1.826 -0.401 3.160 1.00 0.00 N ATOM 66 CA ARG A 4 -1.613 -1.647 2.425 1.00 0.00 C ATOM 67 C ARG A 4 -0.769 -2.642 3.209 1.00 0.00 C ATOM 68 O ARG A 4 -0.799 -3.832 2.908 1.00 0.00 O ATOM 69 CB ARG A 4 -0.983 -1.371 1.059 1.00 0.00 C ATOM 70 CG ARG A 4 -2.040 -0.979 0.023 1.00 0.00 C ATOM 71 CD ARG A 4 -2.981 -2.152 -0.270 1.00 0.00 C ATOM 72 NE ARG A 4 -3.957 -1.801 -1.309 1.00 0.00 N ATOM 73 CZ ARG A 4 -3.796 -2.035 -2.615 1.00 0.00 C ATOM 74 NH1 ARG A 4 -2.689 -2.614 -3.077 1.00 0.00 N ATOM 75 NH2 ARG A 4 -4.750 -1.685 -3.473 1.00 0.00 N ATOM 0 H ARG A 4 -1.214 0.364 2.875 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.593 -2.100 2.276 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.248 -0.571 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.449 -2.258 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.616 -0.129 0.389 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.552 -0.661 -0.898 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.400 -3.017 -0.590 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.504 -2.439 0.642 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.820 -1.346 -1.013 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.948 -2.886 -2.431 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.582 -2.785 -4.077 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.602 -1.239 -3.134 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.629 -1.863 -4.470 1.00 0.00 H new ATOM 89 N LEU A 5 -0.018 -2.182 4.211 1.00 0.00 N ATOM 90 CA LEU A 5 0.727 -3.090 5.065 1.00 0.00 C ATOM 91 C LEU A 5 -0.200 -3.623 6.145 1.00 0.00 C ATOM 92 O LEU A 5 -0.190 -4.815 6.442 1.00 0.00 O ATOM 93 CB LEU A 5 1.905 -2.345 5.696 1.00 0.00 C ATOM 94 CG LEU A 5 3.053 -2.136 4.705 1.00 0.00 C ATOM 95 CD1 LEU A 5 4.110 -1.252 5.355 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.701 -3.468 4.326 1.00 0.00 C ATOM 0 H LEU A 5 0.086 -1.195 4.445 1.00 0.00 H new ATOM 0 HA LEU A 5 1.114 -3.924 4.479 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.565 -1.377 6.065 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.268 -2.906 6.557 1.00 0.00 H new ATOM 0 HG LEU A 5 2.652 -1.670 3.805 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.933 -1.096 4.658 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.669 -0.290 5.617 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.485 -1.736 6.257 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.513 -3.290 3.621 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.096 -3.948 5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.956 -4.117 3.865 1.00 0.00 H new ATOM 108 N SER A 6 -1.009 -2.737 6.727 1.00 0.00 N ATOM 109 CA SER A 6 -2.016 -3.133 7.697 1.00 0.00 C ATOM 110 C SER A 6 -2.985 -4.135 7.069 1.00 0.00 C ATOM 111 O SER A 6 -3.587 -4.940 7.779 1.00 0.00 O ATOM 112 CB SER A 6 -2.757 -1.886 8.178 1.00 0.00 C ATOM 113 OG SER A 6 -3.757 -2.241 9.106 1.00 0.00 O ATOM 0 H SER A 6 -0.981 -1.735 6.538 1.00 0.00 H new ATOM 0 HA SER A 6 -1.540 -3.617 8.550 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.054 -1.191 8.638 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.205 -1.370 7.329 1.00 0.00 H new ATOM 0 HG SER A 6 -4.224 -1.434 9.408 1.00 0.00 H new ATOM 119 N HIS A 7 -3.136 -4.094 5.740 1.00 0.00 N ATOM 120 CA HIS A 7 -3.961 -5.043 5.015 1.00 0.00 C ATOM 121 C HIS A 7 -3.318 -6.421 5.006 1.00 0.00 C ATOM 122 O HIS A 7 -3.993 -7.427 5.221 1.00 0.00 O ATOM 123 CB HIS A 7 -4.123 -4.556 3.575 1.00 0.00 C ATOM 124 CG HIS A 7 -4.937 -5.499 2.723 1.00 0.00 C ATOM 125 ND1 HIS A 7 -6.281 -5.825 2.929 1.00 0.00 N ATOM 126 CD2 HIS A 7 -4.483 -6.145 1.612 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.594 -6.682 1.942 1.00 0.00 C ATOM 128 NE2 HIS A 7 -5.538 -6.889 1.139 1.00 0.00 N ATOM 0 H HIS A 7 -2.686 -3.398 5.145 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.931 -5.116 5.506 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.600 -3.576 3.580 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.138 -4.429 3.127 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.492 -6.084 1.188 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.563 -7.141 1.812 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.521 -7.495 0.318 1.00 0.00 H new ATOM 136 N ILE A 8 -2.006 -6.469 4.761 1.00 0.00 N ATOM 137 CA ILE A 8 -1.286 -7.731 4.684 1.00 0.00 C ATOM 138 C ILE A 8 -1.192 -8.395 6.055 1.00 0.00 C ATOM 139 O ILE A 8 -1.383 -9.607 6.160 1.00 0.00 O ATOM 140 CB ILE A 8 0.106 -7.486 4.079 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.049 -7.097 2.605 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.990 -8.727 4.206 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.262 -6.574 2.017 1.00 0.00 C ATOM 0 H ILE A 8 -1.425 -5.644 4.613 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.833 -8.417 4.037 1.00 0.00 H new ATOM 0 HB ILE A 8 0.589 -6.677 4.627 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.384 -7.963 2.034 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.821 -6.333 2.509 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.968 -8.523 3.769 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.109 -8.983 5.259 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.524 -9.561 3.680 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.111 -6.309 0.971 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.584 -5.693 2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.027 -7.347 2.089 1.00 0.00 H new ATOM 155 N HIS A 9 -0.904 -7.624 7.111 1.00 0.00 N ATOM 156 CA HIS A 9 -0.812 -8.177 8.455 1.00 0.00 C ATOM 157 C HIS A 9 -2.177 -8.590 8.993 1.00 0.00 C ATOM 158 O HIS A 9 -2.253 -9.478 9.840 1.00 0.00 O ATOM 159 CB HIS A 9 -0.160 -7.148 9.384 1.00 0.00 C ATOM 160 CG HIS A 9 1.136 -6.607 8.847 1.00 0.00 C ATOM 161 ND1 HIS A 9 2.196 -7.380 8.366 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.483 -5.288 8.795 1.00 0.00 C ATOM 163 CE1 HIS A 9 3.141 -6.501 8.005 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.747 -5.241 8.261 1.00 0.00 N ATOM 0 H HIS A 9 -0.732 -6.620 7.055 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.198 -9.076 8.413 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -0.853 -6.322 9.545 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.020 -7.607 10.356 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.882 -4.448 9.111 1.00 0.00 H new ATOM 0 HE1 HIS A 9 4.091 -6.769 7.567 1.00 0.00 H new ATOM 0 HE2 HIS A 9 3.293 -4.397 8.088 1.00 0.00 H new ATOM 172 N SER A 10 -3.263 -7.967 8.522 1.00 0.00 N ATOM 173 CA SER A 10 -4.599 -8.301 8.998 1.00 0.00 C ATOM 174 C SER A 10 -4.988 -9.721 8.600 1.00 0.00 C ATOM 175 O SER A 10 -5.828 -10.340 9.253 1.00 0.00 O ATOM 176 CB SER A 10 -5.599 -7.291 8.439 1.00 0.00 C ATOM 177 OG SER A 10 -6.906 -7.618 8.857 1.00 0.00 O ATOM 0 H SER A 10 -3.238 -7.233 7.815 1.00 0.00 H new ATOM 0 HA SER A 10 -4.607 -8.255 10.087 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.341 -6.287 8.778 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.549 -7.283 7.350 1.00 0.00 H new ATOM 0 HG SER A 10 -7.539 -6.963 8.494 1.00 0.00 H new ATOM 183 N ARG A 11 -4.382 -10.251 7.534 1.00 0.00 N ATOM 184 CA ARG A 11 -4.651 -11.605 7.067 1.00 0.00 C ATOM 185 C ARG A 11 -4.067 -12.666 8.000 1.00 0.00 C ATOM 186 O ARG A 11 -4.322 -13.858 7.822 1.00 0.00 O ATOM 187 CB ARG A 11 -4.096 -11.784 5.654 1.00 0.00 C ATOM 188 CG ARG A 11 -4.849 -10.883 4.670 1.00 0.00 C ATOM 189 CD ARG A 11 -4.301 -11.024 3.249 1.00 0.00 C ATOM 190 NE ARG A 11 -4.506 -12.385 2.729 1.00 0.00 N ATOM 191 CZ ARG A 11 -3.525 -13.217 2.365 1.00 0.00 C ATOM 192 NH1 ARG A 11 -2.248 -12.854 2.452 1.00 0.00 N ATOM 193 NH2 ARG A 11 -3.821 -14.432 1.907 1.00 0.00 N ATOM 0 H ARG A 11 -3.692 -9.750 6.974 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.732 -11.742 7.060 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.033 -11.542 5.640 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.189 -12.826 5.348 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.909 -11.138 4.679 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.768 -9.844 4.991 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.793 -10.304 2.594 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.237 -10.786 3.242 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.466 -12.718 2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.004 -11.927 2.801 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.513 -13.502 2.170 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.795 -14.726 1.834 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.074 -15.068 1.629 1.00 0.00 H new ATOM 207 N LEU A 12 -3.283 -12.232 8.990 1.00 0.00 N ATOM 208 CA LEU A 12 -2.703 -13.105 9.998 1.00 0.00 C ATOM 209 C LEU A 12 -3.175 -12.684 11.388 1.00 0.00 C ATOM 210 O LEU A 12 -3.123 -13.478 12.329 1.00 0.00 O ATOM 211 CB LEU A 12 -1.178 -13.063 9.834 1.00 0.00 C ATOM 212 CG LEU A 12 -0.415 -13.786 10.947 1.00 0.00 C ATOM 213 CD1 LEU A 12 0.877 -14.361 10.375 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.023 -12.826 12.074 1.00 0.00 C ATOM 0 H LEU A 12 -3.034 -11.250 9.110 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.030 -14.137 9.872 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.913 -13.510 8.876 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.854 -12.023 9.801 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.067 -14.565 11.342 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.426 -14.877 11.163 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.640 -15.064 9.577 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.490 -13.553 9.976 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.517 -13.373 12.847 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.615 -12.037 11.675 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.922 -12.383 12.504 1.00 0.00 H new ATOM 226 N GLN A 13 -3.639 -11.436 11.516 1.00 0.00 N ATOM 227 CA GLN A 13 -4.103 -10.888 12.783 1.00 0.00 C ATOM 228 C GLN A 13 -5.624 -10.986 12.943 1.00 0.00 C ATOM 229 O GLN A 13 -6.146 -10.685 14.017 1.00 0.00 O ATOM 230 CB GLN A 13 -3.632 -9.437 12.921 1.00 0.00 C ATOM 231 CG GLN A 13 -2.106 -9.378 13.055 1.00 0.00 C ATOM 232 CD GLN A 13 -1.587 -7.943 13.066 1.00 0.00 C ATOM 233 OE1 GLN A 13 -2.343 -6.989 12.892 1.00 0.00 O ATOM 234 NE2 GLN A 13 -0.284 -7.779 13.274 1.00 0.00 N ATOM 0 H GLN A 13 -3.701 -10.780 10.737 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.669 -11.488 13.583 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.949 -8.861 12.051 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.098 -8.979 13.794 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.803 -9.880 13.974 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.648 -9.922 12.229 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.316 -8.592 13.415 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.115 -6.841 13.293 1.00 0.00 H new ATOM 243 N ASP A 14 -6.337 -11.407 11.895 1.00 0.00 N ATOM 244 CA ASP A 14 -7.778 -11.621 11.958 1.00 0.00 C ATOM 245 C ASP A 14 -8.212 -12.800 12.833 1.00 0.00 C ATOM 246 O ASP A 14 -9.407 -13.034 13.007 1.00 0.00 O ATOM 247 CB ASP A 14 -8.395 -11.709 10.556 1.00 0.00 C ATOM 248 CG ASP A 14 -7.665 -12.666 9.613 1.00 0.00 C ATOM 249 OD1 ASP A 14 -8.021 -12.658 8.411 1.00 0.00 O ATOM 250 OD2 ASP A 14 -6.761 -13.397 10.078 1.00 0.00 O ATOM 0 H ASP A 14 -5.929 -11.608 10.982 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.171 -10.736 12.459 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.434 -12.027 10.647 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.404 -10.714 10.111 1.00 0.00 H new HETATM 255 N NH2 A 15 -7.258 -13.544 13.390 1.00 0.00 N TER 258 NH2 A 15