USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 hydrogens (0 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 5 SER OG : rot 180:sc= 0.0388 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= -0.0412 (180deg=-0.445) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 6.962 4.553 -1.370 1.00 0.00 N ATOM 35 CA CYS A 3 6.197 3.750 -2.317 1.00 0.00 C ATOM 36 C CYS A 3 7.062 3.339 -3.506 1.00 0.00 C ATOM 37 O CYS A 3 6.547 2.994 -4.569 1.00 0.00 O ATOM 38 CB CYS A 3 4.980 4.533 -2.808 1.00 0.00 C ATOM 39 SG CYS A 3 3.782 4.691 -1.459 1.00 0.00 S ATOM 0 HA CYS A 3 5.862 2.848 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.285 5.520 -3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.524 4.023 -3.656 1.00 0.00 H new ATOM 44 N ALA A 4 8.377 3.383 -3.320 1.00 0.00 N ATOM 45 CA ALA A 4 9.303 3.018 -4.387 1.00 0.00 C ATOM 46 C ALA A 4 9.082 1.571 -4.819 1.00 0.00 C ATOM 47 O ALA A 4 9.132 1.256 -6.009 1.00 0.00 O ATOM 48 CB ALA A 4 10.745 3.194 -3.908 1.00 0.00 C ATOM 0 H ALA A 4 8.824 3.665 -2.448 1.00 0.00 H new ATOM 0 HA ALA A 4 9.120 3.671 -5.240 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.431 2.920 -4.710 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.911 4.234 -3.628 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.922 2.553 -3.044 1.00 0.00 H new ATOM 54 N SER A 5 8.833 0.696 -3.850 1.00 0.00 N ATOM 55 CA SER A 5 8.603 -0.713 -4.148 1.00 0.00 C ATOM 56 C SER A 5 7.106 -1.005 -4.224 1.00 0.00 C ATOM 57 O SER A 5 6.350 -0.649 -3.323 1.00 0.00 O ATOM 58 CB SER A 5 9.242 -1.587 -3.070 1.00 0.00 C ATOM 59 OG SER A 5 8.914 -2.949 -3.313 1.00 0.00 O ATOM 0 H SER A 5 8.786 0.935 -2.860 1.00 0.00 H new ATOM 0 HA SER A 5 9.057 -0.941 -5.113 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.324 -1.456 -3.073 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.887 -1.286 -2.084 1.00 0.00 H new ATOM 0 HG SER A 5 9.324 -3.512 -2.624 1.00 0.00 H new ATOM 65 N LEU A 6 6.687 -1.655 -5.307 1.00 0.00 N ATOM 66 CA LEU A 6 5.277 -1.987 -5.491 1.00 0.00 C ATOM 67 C LEU A 6 4.766 -2.819 -4.320 1.00 0.00 C ATOM 68 O LEU A 6 3.560 -2.919 -4.094 1.00 0.00 O ATOM 69 CB LEU A 6 5.089 -2.770 -6.793 1.00 0.00 C ATOM 70 CG LEU A 6 5.858 -4.090 -6.710 1.00 0.00 C ATOM 71 CD1 LEU A 6 4.888 -5.243 -6.431 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.577 -4.342 -8.038 1.00 0.00 C ATOM 0 H LEU A 6 7.298 -1.960 -6.065 1.00 0.00 H new ATOM 0 HA LEU A 6 4.709 -1.058 -5.540 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.030 -2.964 -6.964 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.446 -2.182 -7.638 1.00 0.00 H new ATOM 0 HG LEU A 6 6.586 -4.031 -5.901 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.443 -6.179 -6.373 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.375 -5.066 -5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.155 -5.305 -7.235 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.126 -5.282 -7.982 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.845 -4.397 -8.844 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.273 -3.527 -8.235 1.00 0.00 H new ATOM 84 N ARG A 7 5.693 -3.410 -3.579 1.00 0.00 N ATOM 85 CA ARG A 7 5.335 -4.235 -2.431 1.00 0.00 C ATOM 86 C ARG A 7 4.559 -3.414 -1.408 1.00 0.00 C ATOM 87 O ARG A 7 3.691 -3.937 -0.709 1.00 0.00 O ATOM 88 CB ARG A 7 6.591 -4.820 -1.785 1.00 0.00 C ATOM 89 CG ARG A 7 6.185 -5.797 -0.679 1.00 0.00 C ATOM 90 CD ARG A 7 7.433 -6.475 -0.108 1.00 0.00 C ATOM 91 NE ARG A 7 8.267 -5.501 0.585 1.00 0.00 N ATOM 92 CZ ARG A 7 9.465 -5.834 1.056 1.00 0.00 C ATOM 93 NH1 ARG A 7 9.916 -7.048 0.895 1.00 0.00 N ATOM 94 NH2 ARG A 7 10.190 -4.946 1.680 1.00 0.00 N ATOM 0 H ARG A 7 6.696 -3.335 -3.750 1.00 0.00 H new ATOM 0 HA ARG A 7 4.703 -5.052 -2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.194 -5.332 -2.535 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.207 -4.021 -1.372 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.653 -5.267 0.111 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.501 -6.547 -1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.141 -7.269 0.580 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.001 -6.943 -0.912 1.00 0.00 H new ATOM 0 HE ARG A 7 7.926 -4.548 0.711 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.349 -7.742 0.408 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.835 -7.303 1.257 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.837 -3.997 1.806 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.109 -5.201 2.042 1.00 0.00 H new ATOM 108 N ALA A 8 4.885 -2.131 -1.321 1.00 0.00 N ATOM 109 CA ALA A 8 4.220 -1.244 -0.373 1.00 0.00 C ATOM 110 C ALA A 8 2.716 -1.211 -0.630 1.00 0.00 C ATOM 111 O ALA A 8 1.913 -1.177 0.297 1.00 0.00 O ATOM 112 CB ALA A 8 4.784 0.173 -0.496 1.00 0.00 C ATOM 0 H ALA A 8 5.602 -1.682 -1.891 1.00 0.00 H new ATOM 0 HA ALA A 8 4.400 -1.624 0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.281 0.828 0.216 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.853 0.159 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.620 0.543 -1.508 1.00 0.00 H new ATOM 118 N ARG A 9 2.340 -1.228 -1.893 1.00 0.00 N ATOM 119 CA ARG A 9 0.928 -1.190 -2.252 1.00 0.00 C ATOM 120 C ARG A 9 0.188 -2.368 -1.627 1.00 0.00 C ATOM 121 O ARG A 9 -1.036 -2.343 -1.490 1.00 0.00 O ATOM 122 CB ARG A 9 0.781 -1.233 -3.774 1.00 0.00 C ATOM 123 CG ARG A 9 1.268 0.091 -4.367 1.00 0.00 C ATOM 124 CD ARG A 9 1.292 -0.009 -5.895 1.00 0.00 C ATOM 125 NE ARG A 9 1.696 1.266 -6.476 1.00 0.00 N ATOM 126 CZ ARG A 9 1.939 1.380 -7.778 1.00 0.00 C ATOM 127 NH1 ARG A 9 1.814 0.342 -8.559 1.00 0.00 N ATOM 128 NH2 ARG A 9 2.302 2.531 -8.276 1.00 0.00 N ATOM 0 H ARG A 9 2.982 -1.267 -2.685 1.00 0.00 H new ATOM 0 HA ARG A 9 0.494 -0.265 -1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.358 -2.062 -4.183 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.261 -1.405 -4.046 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.612 0.904 -4.056 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.264 0.325 -3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.983 -0.793 -6.205 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.305 -0.289 -6.264 1.00 0.00 H new ATOM 0 HE ARG A 9 1.794 2.083 -5.874 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.530 -0.557 -8.171 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.001 0.430 -9.558 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.399 3.343 -7.666 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.488 2.618 -9.275 1.00 0.00 H new ATOM 142 N HIS A 10 0.937 -3.395 -1.248 1.00 0.00 N ATOM 143 CA HIS A 10 0.343 -4.578 -0.635 1.00 0.00 C ATOM 144 C HIS A 10 0.581 -4.598 0.872 1.00 0.00 C ATOM 145 O HIS A 10 -0.357 -4.507 1.664 1.00 0.00 O ATOM 146 CB HIS A 10 0.963 -5.828 -1.246 1.00 0.00 C ATOM 147 CG HIS A 10 0.447 -6.001 -2.647 1.00 0.00 C ATOM 148 ND1 HIS A 10 0.955 -5.282 -3.717 1.00 0.00 N ATOM 149 CD2 HIS A 10 -0.543 -6.799 -3.168 1.00 0.00 C ATOM 150 CE1 HIS A 10 0.277 -5.657 -4.816 1.00 0.00 C ATOM 151 NE2 HIS A 10 -0.649 -6.580 -4.537 1.00 0.00 N ATOM 0 H HIS A 10 1.951 -3.434 -1.353 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.731 -4.553 -0.819 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.050 -5.743 -1.254 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.716 -6.702 -0.644 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.147 -7.491 -2.600 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.458 -5.261 -5.804 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.294 -7.027 -5.188 1.00 0.00 H new ATOM 160 N THR A 11 1.845 -4.723 1.255 1.00 0.00 N ATOM 161 CA THR A 11 2.216 -4.760 2.664 1.00 0.00 C ATOM 162 C THR A 11 1.944 -3.420 3.332 1.00 0.00 C ATOM 163 O THR A 11 1.546 -3.361 4.494 1.00 0.00 O ATOM 164 CB THR A 11 3.695 -5.121 2.813 1.00 0.00 C ATOM 165 OG1 THR A 11 3.927 -6.404 2.245 1.00 0.00 O ATOM 166 CG2 THR A 11 4.061 -5.142 4.299 1.00 0.00 C ATOM 0 H THR A 11 2.631 -4.801 0.610 1.00 0.00 H new ATOM 0 HA THR A 11 1.609 -5.522 3.153 1.00 0.00 H new ATOM 0 HB THR A 11 4.309 -4.382 2.298 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.874 -6.636 2.338 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.114 -5.399 4.411 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.879 -4.158 4.732 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.450 -5.884 4.814 1.00 0.00 H new ATOM 174 N ILE A 12 2.192 -2.345 2.596 1.00 0.00 N ATOM 175 CA ILE A 12 2.003 -1.002 3.131 1.00 0.00 C ATOM 176 C ILE A 12 0.725 -0.382 2.552 1.00 0.00 C ATOM 177 O ILE A 12 0.795 0.398 1.602 1.00 0.00 O ATOM 178 CB ILE A 12 3.210 -0.129 2.735 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.531 -0.833 3.088 1.00 0.00 C ATOM 180 CG2 ILE A 12 3.160 1.210 3.461 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.861 -0.649 4.575 1.00 0.00 C ATOM 0 H ILE A 12 2.523 -2.375 1.632 1.00 0.00 H new ATOM 0 HA ILE A 12 1.917 -1.056 4.216 1.00 0.00 H new ATOM 0 HB ILE A 12 3.162 0.034 1.658 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.457 -1.895 2.855 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.339 -0.429 2.478 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.019 1.814 3.170 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.242 1.734 3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.183 1.041 4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.799 -1.154 4.805 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.957 0.414 4.798 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.061 -1.075 5.181 1.00 0.00 H new ATOM 193 N PRO A 13 -0.439 -0.696 3.093 1.00 0.00 N ATOM 194 CA PRO A 13 -1.728 -0.137 2.578 1.00 0.00 C ATOM 195 C PRO A 13 -1.777 1.383 2.673 1.00 0.00 C ATOM 196 O PRO A 13 -2.594 2.026 2.018 1.00 0.00 O ATOM 197 CB PRO A 13 -2.804 -0.783 3.460 1.00 0.00 C ATOM 198 CG PRO A 13 -2.091 -1.259 4.676 1.00 0.00 C ATOM 199 CD PRO A 13 -0.674 -1.608 4.234 1.00 0.00 C ATOM 0 HA PRO A 13 -1.866 -0.356 1.519 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.583 -0.065 3.718 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.291 -1.609 2.942 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.079 -0.488 5.446 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.590 -2.129 5.104 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.048 -1.446 5.034 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.591 -2.653 3.937 1.00 0.00 H new ATOM 207 N GLN A 14 -0.894 1.954 3.478 1.00 0.00 N ATOM 208 CA GLN A 14 -0.844 3.400 3.635 1.00 0.00 C ATOM 209 C GLN A 14 -0.485 4.065 2.308 1.00 0.00 C ATOM 210 O GLN A 14 -0.893 5.193 2.037 1.00 0.00 O ATOM 211 CB GLN A 14 0.184 3.776 4.700 1.00 0.00 C ATOM 212 CG GLN A 14 -0.321 3.326 6.071 1.00 0.00 C ATOM 213 CD GLN A 14 0.686 3.701 7.151 1.00 0.00 C ATOM 214 OE1 GLN A 14 1.202 4.819 7.162 1.00 0.00 O ATOM 215 NE2 GLN A 14 1.002 2.824 8.065 1.00 0.00 N ATOM 0 H GLN A 14 -0.206 1.442 4.030 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.827 3.751 3.949 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.142 3.305 4.480 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.351 4.853 4.697 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.283 3.792 6.283 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.482 2.248 6.072 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.573 1.899 8.054 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.678 3.064 8.790 1.00 0.00 H new ATOM 224 N CYS A 15 0.280 3.350 1.486 1.00 0.00 N ATOM 225 CA CYS A 15 0.693 3.866 0.186 1.00 0.00 C ATOM 226 C CYS A 15 -0.523 4.202 -0.671 1.00 0.00 C ATOM 227 O CYS A 15 -0.416 4.928 -1.659 1.00 0.00 O ATOM 228 CB CYS A 15 1.560 2.832 -0.540 1.00 0.00 C ATOM 229 SG CYS A 15 2.219 3.561 -2.063 1.00 0.00 S ATOM 0 H CYS A 15 0.625 2.414 1.698 1.00 0.00 H new ATOM 0 HA CYS A 15 1.272 4.775 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.377 2.509 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.970 1.946 -0.774 1.00 0.00 H new ATOM 234 N ARG A 16 -1.675 3.656 -0.302 1.00 0.00 N ATOM 235 CA ARG A 16 -2.893 3.895 -1.062 1.00 0.00 C ATOM 236 C ARG A 16 -3.191 5.392 -1.137 1.00 0.00 C ATOM 237 O ARG A 16 -3.779 5.870 -2.106 1.00 0.00 O ATOM 238 CB ARG A 16 -4.068 3.175 -0.396 1.00 0.00 C ATOM 239 CG ARG A 16 -4.446 3.891 0.907 1.00 0.00 C ATOM 240 CD ARG A 16 -5.428 3.024 1.697 1.00 0.00 C ATOM 241 NE ARG A 16 -5.797 3.691 2.941 1.00 0.00 N ATOM 242 CZ ARG A 16 -6.769 4.597 2.971 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.413 4.900 1.878 1.00 0.00 N ATOM 244 NH2 ARG A 16 -7.079 5.184 4.095 1.00 0.00 N ATOM 0 H ARG A 16 -1.790 3.051 0.511 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.753 3.511 -2.073 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.923 3.154 -1.071 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.801 2.139 -0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.553 4.082 1.502 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.895 4.859 0.686 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.319 2.833 1.099 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.977 2.056 1.914 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.301 3.458 3.801 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.171 4.442 1.000 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.159 5.595 1.902 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.575 4.947 4.950 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.825 5.879 4.118 1.00 0.00 H new ATOM 258 N LYS A 17 -2.786 6.126 -0.105 1.00 0.00 N ATOM 259 CA LYS A 17 -3.020 7.565 -0.065 1.00 0.00 C ATOM 260 C LYS A 17 -2.278 8.263 -1.201 1.00 0.00 C ATOM 261 O LYS A 17 -2.806 9.181 -1.828 1.00 0.00 O ATOM 262 CB LYS A 17 -2.553 8.130 1.276 1.00 0.00 C ATOM 263 CG LYS A 17 -3.488 7.643 2.381 1.00 0.00 C ATOM 264 CD LYS A 17 -3.033 8.213 3.727 1.00 0.00 C ATOM 265 CE LYS A 17 -3.955 7.705 4.836 1.00 0.00 C ATOM 266 NZ LYS A 17 -5.340 8.206 4.603 1.00 0.00 N ATOM 0 H LYS A 17 -2.298 5.752 0.709 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.089 7.744 -0.183 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.531 7.812 1.482 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.547 9.219 1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.511 7.955 2.170 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.488 6.554 2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.004 7.916 3.930 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.050 9.302 3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.950 6.615 4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.593 8.043 5.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.889 8.129 5.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.303 9.201 4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.795 7.637 3.860 1.00 0.00 H new ATOM 280 N PHE A 18 -1.052 7.817 -1.457 1.00 0.00 N ATOM 281 CA PHE A 18 -0.242 8.401 -2.520 1.00 0.00 C ATOM 282 C PHE A 18 -0.227 7.498 -3.747 1.00 0.00 C ATOM 283 O PHE A 18 0.517 7.739 -4.697 1.00 0.00 O ATOM 284 CB PHE A 18 1.187 8.619 -2.030 1.00 0.00 C ATOM 285 CG PHE A 18 1.173 9.667 -0.951 1.00 0.00 C ATOM 286 CD1 PHE A 18 1.093 9.290 0.395 1.00 0.00 C ATOM 287 CD2 PHE A 18 1.228 11.022 -1.299 1.00 0.00 C ATOM 288 CE1 PHE A 18 1.067 10.270 1.391 1.00 0.00 C ATOM 289 CE2 PHE A 18 1.203 12.000 -0.302 1.00 0.00 C ATOM 290 CZ PHE A 18 1.122 11.623 1.042 1.00 0.00 C ATOM 0 H PHE A 18 -0.600 7.058 -0.947 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.682 9.359 -2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.601 7.687 -1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.825 8.935 -2.855 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.051 8.245 0.663 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.290 11.311 -2.338 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.004 9.982 2.430 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.246 13.046 -0.569 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.102 12.379 1.813 1.00 0.00 H new ATOM 300 N GLY A 19 -1.048 6.452 -3.715 1.00 0.00 N ATOM 301 CA GLY A 19 -1.115 5.512 -4.829 1.00 0.00 C ATOM 302 C GLY A 19 -2.558 5.181 -5.188 1.00 0.00 C ATOM 303 O GLY A 19 -3.471 5.381 -4.389 1.00 0.00 O ATOM 0 H GLY A 19 -1.671 6.235 -2.937 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.610 5.937 -5.697 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.584 4.597 -4.568 1.00 0.00 H new