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 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot -62:sc= 0.49 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= -0.0618 (180deg=-0.469) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 7.620 5.153 -0.252 1.00 0.00 N ATOM 35 CA CYS A 3 6.863 4.159 -1.004 1.00 0.00 C ATOM 36 C CYS A 3 7.133 4.295 -2.498 1.00 0.00 C ATOM 37 O CYS A 3 7.037 5.387 -3.060 1.00 0.00 O ATOM 38 CB CYS A 3 5.367 4.334 -0.739 1.00 0.00 C ATOM 39 SG CYS A 3 4.446 3.091 -1.679 1.00 0.00 S ATOM 0 HA CYS A 3 7.179 3.168 -0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.160 4.229 0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.049 5.336 -1.029 1.00 0.00 H new ATOM 44 N ALA A 4 7.471 3.180 -3.137 1.00 0.00 N ATOM 45 CA ALA A 4 7.752 3.185 -4.569 1.00 0.00 C ATOM 46 C ALA A 4 7.988 1.766 -5.070 1.00 0.00 C ATOM 47 O ALA A 4 8.674 1.557 -6.071 1.00 0.00 O ATOM 48 CB ALA A 4 8.989 4.035 -4.859 1.00 0.00 C ATOM 0 H ALA A 4 7.557 2.267 -2.690 1.00 0.00 H new ATOM 0 HA ALA A 4 6.890 3.608 -5.086 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.190 4.032 -5.930 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.814 5.058 -4.526 1.00 0.00 H new ATOM 0 HB3 ALA A 4 9.847 3.622 -4.328 1.00 0.00 H new ATOM 54 N SER A 5 7.420 0.794 -4.366 1.00 0.00 N ATOM 55 CA SER A 5 7.582 -0.601 -4.750 1.00 0.00 C ATOM 56 C SER A 5 6.287 -1.377 -4.520 1.00 0.00 C ATOM 57 O SER A 5 5.540 -1.098 -3.578 1.00 0.00 O ATOM 58 CB SER A 5 8.708 -1.241 -3.935 1.00 0.00 C ATOM 59 OG SER A 5 8.844 -2.606 -4.312 1.00 0.00 O ATOM 0 H SER A 5 6.849 0.944 -3.534 1.00 0.00 H new ATOM 0 HA SER A 5 7.832 -0.637 -5.810 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.644 -0.709 -4.107 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.489 -1.166 -2.870 1.00 0.00 H new ATOM 0 HG SER A 5 9.566 -3.018 -3.793 1.00 0.00 H new ATOM 65 N LEU A 6 6.028 -2.349 -5.391 1.00 0.00 N ATOM 66 CA LEU A 6 4.824 -3.160 -5.282 1.00 0.00 C ATOM 67 C LEU A 6 4.678 -3.702 -3.867 1.00 0.00 C ATOM 68 O LEU A 6 3.566 -3.900 -3.377 1.00 0.00 O ATOM 69 CB LEU A 6 4.885 -4.328 -6.269 1.00 0.00 C ATOM 70 CG LEU A 6 6.122 -5.183 -5.978 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.701 -6.468 -5.264 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.818 -5.536 -7.296 1.00 0.00 C ATOM 0 H LEU A 6 6.634 -2.591 -6.175 1.00 0.00 H new ATOM 0 HA LEU A 6 3.964 -2.533 -5.516 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.983 -4.935 -6.186 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.923 -3.952 -7.291 1.00 0.00 H new ATOM 0 HG LEU A 6 6.808 -4.624 -5.341 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.582 -7.075 -5.058 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.205 -6.217 -4.326 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.015 -7.029 -5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.699 -6.145 -7.091 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.131 -6.095 -7.932 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.120 -4.620 -7.805 1.00 0.00 H new ATOM 84 N ARG A 7 5.808 -3.939 -3.210 1.00 0.00 N ATOM 85 CA ARG A 7 5.784 -4.462 -1.851 1.00 0.00 C ATOM 86 C ARG A 7 5.025 -3.505 -0.939 1.00 0.00 C ATOM 87 O ARG A 7 4.199 -3.928 -0.133 1.00 0.00 O ATOM 88 CB ARG A 7 7.214 -4.637 -1.332 1.00 0.00 C ATOM 89 CG ARG A 7 7.188 -5.295 0.048 1.00 0.00 C ATOM 90 CD ARG A 7 8.622 -5.587 0.499 1.00 0.00 C ATOM 91 NE ARG A 7 9.233 -6.585 -0.373 1.00 0.00 N ATOM 92 CZ ARG A 7 10.516 -6.913 -0.249 1.00 0.00 C ATOM 93 NH1 ARG A 7 11.251 -6.340 0.665 1.00 0.00 N ATOM 94 NH2 ARG A 7 11.041 -7.808 -1.040 1.00 0.00 N ATOM 0 H ARG A 7 6.741 -3.779 -3.591 1.00 0.00 H new ATOM 0 HA ARG A 7 5.282 -5.430 -1.856 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.790 -5.249 -2.026 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.710 -3.668 -1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.695 -4.640 0.766 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.611 -6.219 0.012 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.210 -4.669 0.481 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.621 -5.945 1.528 1.00 0.00 H new ATOM 0 HE ARG A 7 8.667 -7.039 -1.090 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.841 -5.641 1.284 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.235 -6.592 0.760 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.467 -8.257 -1.754 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.025 -8.059 -0.944 1.00 0.00 H new ATOM 108 N ALA A 8 5.304 -2.212 -1.075 1.00 0.00 N ATOM 109 CA ALA A 8 4.626 -1.212 -0.258 1.00 0.00 C ATOM 110 C ALA A 8 3.126 -1.216 -0.547 1.00 0.00 C ATOM 111 O ALA A 8 2.292 -1.217 0.354 1.00 0.00 O ATOM 112 CB ALA A 8 5.202 0.174 -0.560 1.00 0.00 C ATOM 0 H ALA A 8 5.986 -1.836 -1.734 1.00 0.00 H new ATOM 0 HA ALA A 8 4.782 -1.453 0.793 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.694 0.920 0.051 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.268 0.183 -0.332 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.054 0.407 -1.614 1.00 0.00 H new ATOM 118 N ARG A 9 2.785 -1.246 -1.813 1.00 0.00 N ATOM 119 CA ARG A 9 1.379 -1.250 -2.193 1.00 0.00 C ATOM 120 C ARG A 9 0.664 -2.464 -1.605 1.00 0.00 C ATOM 121 O ARG A 9 -0.554 -2.454 -1.432 1.00 0.00 O ATOM 122 CB ARG A 9 1.241 -1.250 -3.716 1.00 0.00 C ATOM 123 CG ARG A 9 1.651 0.119 -4.268 1.00 0.00 C ATOM 124 CD ARG A 9 1.311 0.194 -5.758 1.00 0.00 C ATOM 125 NE ARG A 9 2.167 -0.711 -6.515 1.00 0.00 N ATOM 126 CZ ARG A 9 3.364 -0.323 -6.947 1.00 0.00 C ATOM 127 NH1 ARG A 9 3.791 0.884 -6.689 1.00 0.00 N ATOM 128 NH2 ARG A 9 4.113 -1.147 -7.627 1.00 0.00 N ATOM 0 H ARG A 9 3.444 -1.268 -2.591 1.00 0.00 H new ATOM 0 HA ARG A 9 0.916 -0.347 -1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.867 -2.030 -4.148 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.212 -1.474 -3.998 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.134 0.911 -3.726 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.719 0.277 -4.120 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.264 -0.068 -5.913 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.441 1.215 -6.117 1.00 0.00 H new ATOM 0 HE ARG A 9 1.843 -1.657 -6.717 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.207 1.529 -6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.709 1.182 -7.020 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.781 -2.090 -7.828 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.030 -0.848 -7.957 1.00 0.00 H new ATOM 142 N HIS A 10 1.422 -3.509 -1.305 1.00 0.00 N ATOM 143 CA HIS A 10 0.841 -4.719 -0.741 1.00 0.00 C ATOM 144 C HIS A 10 0.999 -4.750 0.779 1.00 0.00 C ATOM 145 O HIS A 10 0.014 -4.750 1.517 1.00 0.00 O ATOM 146 CB HIS A 10 1.538 -5.934 -1.333 1.00 0.00 C ATOM 147 CG HIS A 10 0.936 -7.188 -0.762 1.00 0.00 C ATOM 148 ND1 HIS A 10 -0.331 -7.629 -1.118 1.00 0.00 N ATOM 149 CD2 HIS A 10 1.410 -8.104 0.143 1.00 0.00 C ATOM 150 CE1 HIS A 10 -0.572 -8.765 -0.436 1.00 0.00 C ATOM 151 NE2 HIS A 10 0.457 -9.098 0.348 1.00 0.00 N ATOM 0 H HIS A 10 2.432 -3.544 -1.441 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.222 -4.732 -0.982 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.437 -5.931 -2.418 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.605 -5.897 -1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.376 -8.060 0.624 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.485 -9.337 -0.513 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.529 -9.907 0.965 1.00 0.00 H new ATOM 160 N THR A 11 2.249 -4.785 1.232 1.00 0.00 N ATOM 161 CA THR A 11 2.537 -4.824 2.662 1.00 0.00 C ATOM 162 C THR A 11 2.235 -3.482 3.313 1.00 0.00 C ATOM 163 O THR A 11 2.027 -3.410 4.522 1.00 0.00 O ATOM 164 CB THR A 11 4.008 -5.169 2.894 1.00 0.00 C ATOM 165 OG1 THR A 11 4.825 -4.169 2.301 1.00 0.00 O ATOM 166 CG2 THR A 11 4.320 -6.527 2.270 1.00 0.00 C ATOM 0 H THR A 11 3.075 -4.787 0.633 1.00 0.00 H new ATOM 0 HA THR A 11 1.903 -5.589 3.110 1.00 0.00 H new ATOM 0 HB THR A 11 4.208 -5.213 3.965 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.667 -4.149 1.334 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.369 -6.771 2.436 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.692 -7.291 2.729 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.122 -6.489 1.199 1.00 0.00 H new ATOM 174 N ILE A 12 2.238 -2.419 2.510 1.00 0.00 N ATOM 175 CA ILE A 12 1.984 -1.081 3.042 1.00 0.00 C ATOM 176 C ILE A 12 0.760 -0.476 2.362 1.00 0.00 C ATOM 177 O ILE A 12 0.886 0.334 1.444 1.00 0.00 O ATOM 178 CB ILE A 12 3.208 -0.175 2.820 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.483 -0.882 3.297 1.00 0.00 C ATOM 180 CG2 ILE A 12 3.044 1.122 3.608 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.618 -0.815 4.830 1.00 0.00 C ATOM 0 H ILE A 12 2.410 -2.455 1.505 1.00 0.00 H new ATOM 0 HA ILE A 12 1.797 -1.160 4.113 1.00 0.00 H new ATOM 0 HB ILE A 12 3.286 0.044 1.755 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.466 -1.924 2.976 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.354 -0.420 2.832 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.914 1.758 3.446 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.147 1.641 3.271 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.954 0.894 4.670 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.531 -1.325 5.137 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.660 0.227 5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.758 -1.300 5.292 1.00 0.00 H new ATOM 193 N PRO A 13 -0.425 -0.859 2.795 1.00 0.00 N ATOM 194 CA PRO A 13 -1.694 -0.342 2.202 1.00 0.00 C ATOM 195 C PRO A 13 -1.833 1.168 2.365 1.00 0.00 C ATOM 196 O PRO A 13 -2.601 1.812 1.649 1.00 0.00 O ATOM 197 CB PRO A 13 -2.794 -1.096 2.970 1.00 0.00 C ATOM 198 CG PRO A 13 -2.153 -1.576 4.226 1.00 0.00 C ATOM 199 CD PRO A 13 -0.697 -1.825 3.891 1.00 0.00 C ATOM 0 HA PRO A 13 -1.741 -0.507 1.126 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.639 -0.442 3.187 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.179 -1.930 2.384 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.248 -0.835 5.019 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.631 -2.488 4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.051 -1.649 4.751 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.529 -2.853 3.571 1.00 0.00 H new ATOM 207 N GLN A 14 -1.080 1.729 3.299 1.00 0.00 N ATOM 208 CA GLN A 14 -1.125 3.164 3.536 1.00 0.00 C ATOM 209 C GLN A 14 -0.645 3.920 2.301 1.00 0.00 C ATOM 210 O GLN A 14 -1.044 5.061 2.063 1.00 0.00 O ATOM 211 CB GLN A 14 -0.246 3.523 4.735 1.00 0.00 C ATOM 212 CG GLN A 14 -0.889 2.987 6.016 1.00 0.00 C ATOM 213 CD GLN A 14 -0.023 3.345 7.219 1.00 0.00 C ATOM 214 OE1 GLN A 14 0.414 4.489 7.353 1.00 0.00 O ATOM 215 NE2 GLN A 14 0.255 2.429 8.106 1.00 0.00 N ATOM 0 H GLN A 14 -0.435 1.217 3.901 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.155 3.450 3.747 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.750 3.098 4.610 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.125 4.604 4.801 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.887 3.409 6.137 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.006 1.905 5.950 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.108 1.483 7.993 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.835 2.660 8.913 1.00 0.00 H new ATOM 224 N CYS A 15 0.208 3.270 1.515 1.00 0.00 N ATOM 225 CA CYS A 15 0.737 3.875 0.301 1.00 0.00 C ATOM 226 C CYS A 15 -0.393 4.232 -0.658 1.00 0.00 C ATOM 227 O CYS A 15 -0.205 5.017 -1.590 1.00 0.00 O ATOM 228 CB CYS A 15 1.714 2.920 -0.386 1.00 0.00 C ATOM 229 SG CYS A 15 2.558 3.803 -1.721 1.00 0.00 S ATOM 0 H CYS A 15 0.546 2.325 1.698 1.00 0.00 H new ATOM 0 HA CYS A 15 1.264 4.788 0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.440 2.542 0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.180 2.057 -0.784 1.00 0.00 H new ATOM 234 N ARG A 16 -1.559 3.638 -0.438 1.00 0.00 N ATOM 235 CA ARG A 16 -2.703 3.891 -1.301 1.00 0.00 C ATOM 236 C ARG A 16 -3.000 5.386 -1.379 1.00 0.00 C ATOM 237 O ARG A 16 -3.482 5.880 -2.398 1.00 0.00 O ATOM 238 CB ARG A 16 -3.930 3.158 -0.750 1.00 0.00 C ATOM 239 CG ARG A 16 -4.397 3.825 0.551 1.00 0.00 C ATOM 240 CD ARG A 16 -5.459 2.956 1.222 1.00 0.00 C ATOM 241 NE ARG A 16 -5.905 3.579 2.463 1.00 0.00 N ATOM 242 CZ ARG A 16 -6.854 4.511 2.464 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.402 4.884 1.341 1.00 0.00 N ATOM 244 NH2 ARG A 16 -7.236 5.053 3.588 1.00 0.00 N ATOM 0 H ARG A 16 -1.736 2.983 0.324 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.470 3.528 -2.302 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.734 3.173 -1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.687 2.112 -0.565 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.551 3.966 1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.803 4.814 0.339 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.306 2.819 0.550 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.053 1.966 1.428 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.481 3.295 3.346 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.103 4.461 0.462 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.130 5.599 1.341 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.807 4.762 4.466 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.964 5.768 3.588 1.00 0.00 H new ATOM 258 N LYS A 17 -2.712 6.100 -0.295 1.00 0.00 N ATOM 259 CA LYS A 17 -2.957 7.537 -0.259 1.00 0.00 C ATOM 260 C LYS A 17 -2.116 8.247 -1.311 1.00 0.00 C ATOM 261 O LYS A 17 -2.590 9.158 -1.989 1.00 0.00 O ATOM 262 CB LYS A 17 -2.614 8.089 1.127 1.00 0.00 C ATOM 263 CG LYS A 17 -3.640 7.586 2.140 1.00 0.00 C ATOM 264 CD LYS A 17 -3.311 8.149 3.525 1.00 0.00 C ATOM 265 CE LYS A 17 -4.323 7.625 4.546 1.00 0.00 C ATOM 266 NZ LYS A 17 -5.688 8.106 4.191 1.00 0.00 N ATOM 0 H LYS A 17 -2.314 5.713 0.560 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.011 7.714 -0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.613 7.773 1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.611 9.179 1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.642 7.892 1.840 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.634 6.496 2.168 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.302 7.858 3.816 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.335 9.238 3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.304 6.535 4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.055 7.966 5.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.308 8.035 5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.637 9.097 3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.073 7.522 3.421 1.00 0.00 H new ATOM 280 N PHE A 18 -0.863 7.820 -1.447 1.00 0.00 N ATOM 281 CA PHE A 18 0.034 8.422 -2.428 1.00 0.00 C ATOM 282 C PHE A 18 -0.430 8.108 -3.846 1.00 0.00 C ATOM 283 O PHE A 18 -0.397 8.969 -4.728 1.00 0.00 O ATOM 284 CB PHE A 18 1.455 7.896 -2.232 1.00 0.00 C ATOM 285 CG PHE A 18 2.071 8.559 -1.028 1.00 0.00 C ATOM 286 CD1 PHE A 18 1.878 8.017 0.248 1.00 0.00 C ATOM 287 CD2 PHE A 18 2.834 9.722 -1.188 1.00 0.00 C ATOM 288 CE1 PHE A 18 2.448 8.637 1.364 1.00 0.00 C ATOM 289 CE2 PHE A 18 3.404 10.341 -0.072 1.00 0.00 C ATOM 290 CZ PHE A 18 3.211 9.800 1.203 1.00 0.00 C ATOM 0 H PHE A 18 -0.450 7.067 -0.896 1.00 0.00 H new ATOM 0 HA PHE A 18 0.022 9.502 -2.283 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.439 6.814 -2.097 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.055 8.098 -3.119 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.289 7.120 0.370 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.982 10.140 -2.173 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.300 8.219 2.349 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.994 11.237 -0.194 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.651 10.280 2.065 1.00 0.00 H new ATOM 300 N GLY A 19 -0.862 6.870 -4.056 1.00 0.00 N ATOM 301 CA GLY A 19 -1.331 6.439 -5.370 1.00 0.00 C ATOM 302 C GLY A 19 -2.562 7.230 -5.801 1.00 0.00 C ATOM 303 O GLY A 19 -2.687 7.617 -6.962 1.00 0.00 O ATOM 0 H GLY A 19 -0.898 6.148 -3.336 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.536 6.569 -6.104 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.569 5.376 -5.344 1.00 0.00 H new