USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 147 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -6.57! C(o=-6.6!,f=-4.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 5 -1.791 -1.115 -11.541 1.00 0.00 N ATOM 81 CA ARG A 5 -1.728 -0.451 -12.832 1.00 0.00 C ATOM 82 C ARG A 5 -1.320 1.013 -12.656 1.00 0.00 C ATOM 83 O ARG A 5 -0.813 1.635 -13.588 1.00 0.00 O ATOM 84 CB ARG A 5 -3.078 -0.515 -13.549 1.00 0.00 C ATOM 85 CG ARG A 5 -2.944 -1.204 -14.909 1.00 0.00 C ATOM 86 CD ARG A 5 -2.134 -0.345 -15.882 1.00 0.00 C ATOM 87 NE ARG A 5 -2.301 -0.849 -17.263 1.00 0.00 N ATOM 88 CZ ARG A 5 -1.479 -0.549 -18.277 1.00 0.00 C ATOM 89 NH1 ARG A 5 -0.427 0.255 -18.071 1.00 0.00 N ATOM 90 NH2 ARG A 5 -1.708 -1.052 -19.498 1.00 0.00 N ATOM 0 HA ARG A 5 -0.983 -0.969 -13.436 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.796 -1.056 -12.932 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.470 0.493 -13.685 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.460 -2.172 -14.784 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.934 -1.394 -15.324 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.462 0.693 -15.823 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.080 -0.363 -15.605 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.092 -1.464 -17.455 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.252 0.638 -17.142 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.199 0.484 -18.843 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.509 -1.664 -19.656 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.081 -0.823 -20.270 1.00 0.00 H new ATOM 104 N ILE A 6 -1.557 1.521 -11.456 1.00 0.00 N ATOM 105 CA ILE A 6 -1.221 2.900 -11.147 1.00 0.00 C ATOM 106 C ILE A 6 0.007 3.315 -11.960 1.00 0.00 C ATOM 107 O ILE A 6 0.110 4.462 -12.394 1.00 0.00 O ATOM 108 CB ILE A 6 -1.050 3.084 -9.637 1.00 0.00 C ATOM 109 CG1 ILE A 6 -2.376 2.870 -8.905 1.00 0.00 C ATOM 110 CG2 ILE A 6 -0.433 4.448 -9.318 1.00 0.00 C ATOM 111 CD1 ILE A 6 -2.402 3.635 -7.581 1.00 0.00 C ATOM 0 H ILE A 6 -1.978 1.002 -10.686 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.035 3.565 -11.436 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.357 2.324 -9.276 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.201 3.200 -9.536 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.524 1.807 -8.717 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.322 4.554 -8.239 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.545 4.525 -9.793 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.082 5.238 -9.695 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.356 3.465 -7.081 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.591 3.285 -6.943 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.278 4.701 -7.774 1.00 0.00 H new ATOM 123 N THR A 7 0.907 2.361 -12.142 1.00 0.00 N ATOM 124 CA THR A 7 2.124 2.613 -12.895 1.00 0.00 C ATOM 125 C THR A 7 1.841 3.560 -14.063 1.00 0.00 C ATOM 126 O THR A 7 2.692 4.368 -14.431 1.00 0.00 O ATOM 127 CB THR A 7 2.698 1.264 -13.332 1.00 0.00 C ATOM 128 OG1 THR A 7 3.752 1.018 -12.405 1.00 0.00 O ATOM 129 CG2 THR A 7 3.404 1.339 -14.687 1.00 0.00 C ATOM 0 H THR A 7 0.818 1.411 -11.781 1.00 0.00 H new ATOM 0 HA THR A 7 2.871 3.117 -12.282 1.00 0.00 H new ATOM 0 HB THR A 7 1.896 0.528 -13.381 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.178 0.161 -12.614 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.793 0.355 -14.950 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.696 1.665 -15.449 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.227 2.051 -14.629 1.00 0.00 H new ATOM 137 N ARG A 8 0.643 3.428 -14.613 1.00 0.00 N ATOM 138 CA ARG A 8 0.238 4.262 -15.732 1.00 0.00 C ATOM 139 C ARG A 8 0.141 5.725 -15.295 1.00 0.00 C ATOM 140 O ARG A 8 0.679 6.611 -15.958 1.00 0.00 O ATOM 141 CB ARG A 8 -1.114 3.814 -16.292 1.00 0.00 C ATOM 142 CG ARG A 8 -1.157 3.973 -17.813 1.00 0.00 C ATOM 143 CD ARG A 8 -2.598 3.936 -18.327 1.00 0.00 C ATOM 144 NE ARG A 8 -2.620 3.500 -19.741 1.00 0.00 N ATOM 145 CZ ARG A 8 -2.203 4.256 -20.766 1.00 0.00 C ATOM 146 NH1 ARG A 8 -1.730 5.489 -20.541 1.00 0.00 N ATOM 147 NH2 ARG A 8 -2.259 3.778 -22.017 1.00 0.00 N ATOM 0 H ARG A 8 -0.060 2.756 -14.305 1.00 0.00 H new ATOM 0 HA ARG A 8 0.993 4.161 -16.512 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.295 2.772 -16.026 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.912 4.402 -15.839 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.690 4.916 -18.097 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.579 3.177 -18.282 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.192 3.255 -17.718 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.051 4.923 -18.235 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.974 2.566 -19.948 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.687 5.853 -19.589 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.413 6.064 -21.322 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.619 2.839 -22.189 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.942 4.353 -22.797 1.00 0.00 H new ATOM 161 N LYS A 9 -0.549 5.934 -14.183 1.00 0.00 N ATOM 162 CA LYS A 9 -0.723 7.274 -13.651 1.00 0.00 C ATOM 163 C LYS A 9 0.640 7.838 -13.245 1.00 0.00 C ATOM 164 O LYS A 9 0.862 9.046 -13.314 1.00 0.00 O ATOM 165 CB LYS A 9 -1.750 7.271 -12.517 1.00 0.00 C ATOM 166 CG LYS A 9 -3.175 7.346 -13.067 1.00 0.00 C ATOM 167 CD LYS A 9 -3.990 8.416 -12.337 1.00 0.00 C ATOM 168 CE LYS A 9 -5.400 7.912 -12.025 1.00 0.00 C ATOM 169 NZ LYS A 9 -5.377 6.990 -10.867 1.00 0.00 N ATOM 0 H LYS A 9 -0.994 5.197 -13.636 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.128 7.938 -14.415 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.634 6.367 -11.919 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.567 8.117 -11.854 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.146 7.571 -14.133 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.662 6.377 -12.959 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.486 8.694 -11.411 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.049 9.315 -12.950 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.055 8.756 -11.812 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.811 7.401 -12.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.342 6.657 -10.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.768 6.176 -11.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.005 7.489 -10.034 1.00 0.00 H new ATOM 183 N ILE A 10 1.518 6.936 -12.830 1.00 0.00 N ATOM 184 CA ILE A 10 2.854 7.329 -12.413 1.00 0.00 C ATOM 185 C ILE A 10 3.558 8.036 -13.572 1.00 0.00 C ATOM 186 O ILE A 10 4.097 9.129 -13.402 1.00 0.00 O ATOM 187 CB ILE A 10 3.622 6.122 -11.871 1.00 0.00 C ATOM 188 CG1 ILE A 10 2.794 5.368 -10.828 1.00 0.00 C ATOM 189 CG2 ILE A 10 4.988 6.541 -11.325 1.00 0.00 C ATOM 190 CD1 ILE A 10 2.972 5.983 -9.438 1.00 0.00 C ATOM 0 H ILE A 10 1.331 5.935 -12.774 1.00 0.00 H new ATOM 0 HA ILE A 10 2.802 8.041 -11.589 1.00 0.00 H new ATOM 0 HB ILE A 10 3.803 5.434 -12.697 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.741 5.392 -11.108 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.095 4.321 -10.807 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.513 5.664 -10.946 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.574 6.998 -12.122 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.852 7.260 -10.517 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.373 5.429 -8.715 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.022 5.936 -9.151 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.647 7.023 -9.456 1.00 0.00 H new ATOM 202 N ILE A 11 3.532 7.384 -14.725 1.00 0.00 N ATOM 203 CA ILE A 11 4.161 7.937 -15.912 1.00 0.00 C ATOM 204 C ILE A 11 3.372 9.162 -16.379 1.00 0.00 C ATOM 205 O ILE A 11 3.950 10.116 -16.898 1.00 0.00 O ATOM 206 CB ILE A 11 4.316 6.860 -16.988 1.00 0.00 C ATOM 207 CG1 ILE A 11 2.954 6.309 -17.413 1.00 0.00 C ATOM 208 CG2 ILE A 11 5.262 5.751 -16.521 1.00 0.00 C ATOM 209 CD1 ILE A 11 3.075 5.469 -18.686 1.00 0.00 C ATOM 0 H ILE A 11 3.085 6.478 -14.862 1.00 0.00 H new ATOM 0 HA ILE A 11 5.172 8.276 -15.684 1.00 0.00 H new ATOM 0 HB ILE A 11 4.766 7.319 -17.868 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.537 5.701 -16.610 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.261 7.133 -17.581 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.355 4.998 -17.304 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.243 6.176 -16.308 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.863 5.288 -15.618 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.092 5.089 -18.966 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.469 6.086 -19.493 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.750 4.632 -18.507 1.00 0.00 H new ATOM 221 N HIS A 12 2.065 9.096 -16.178 1.00 0.00 N ATOM 222 CA HIS A 12 1.191 10.188 -16.571 1.00 0.00 C ATOM 223 C HIS A 12 1.612 11.469 -15.847 1.00 0.00 C ATOM 224 O HIS A 12 1.837 12.499 -16.480 1.00 0.00 O ATOM 225 CB HIS A 12 -0.276 9.825 -16.330 1.00 0.00 C ATOM 226 CG HIS A 12 -1.195 11.019 -16.225 1.00 0.00 C ATOM 227 ND1 HIS A 12 -2.433 11.068 -16.841 1.00 0.00 N ATOM 228 CD2 HIS A 12 -1.044 12.205 -15.569 1.00 0.00 C ATOM 229 CE1 HIS A 12 -2.993 12.236 -16.562 1.00 0.00 C ATOM 230 NE2 HIS A 12 -2.130 12.939 -15.774 1.00 0.00 N ATOM 0 H HIS A 12 1.589 8.303 -15.748 1.00 0.00 H new ATOM 0 HA HIS A 12 1.288 10.368 -17.642 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.620 9.185 -17.143 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.349 9.241 -15.412 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -2.845 10.330 -17.413 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.186 12.497 -14.982 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.962 12.572 -16.899 1.00 0.00 H new ATOM 239 N ILE A 13 1.705 11.362 -14.530 1.00 0.00 N ATOM 240 CA ILE A 13 2.094 12.498 -13.712 1.00 0.00 C ATOM 241 C ILE A 13 3.220 13.262 -14.412 1.00 0.00 C ATOM 242 O ILE A 13 3.034 14.403 -14.831 1.00 0.00 O ATOM 243 CB ILE A 13 2.448 12.043 -12.295 1.00 0.00 C ATOM 244 CG1 ILE A 13 1.300 11.247 -11.673 1.00 0.00 C ATOM 245 CG2 ILE A 13 2.860 13.232 -11.424 1.00 0.00 C ATOM 246 CD1 ILE A 13 0.619 12.045 -10.559 1.00 0.00 C ATOM 0 H ILE A 13 1.518 10.506 -14.009 1.00 0.00 H new ATOM 0 HA ILE A 13 1.259 13.190 -13.600 1.00 0.00 H new ATOM 0 HB ILE A 13 3.307 11.375 -12.355 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.570 10.994 -12.442 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.680 10.307 -11.272 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.106 12.881 -10.422 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.731 13.719 -11.862 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.036 13.944 -11.367 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.194 11.456 -10.134 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.346 12.276 -9.780 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.219 12.973 -10.968 1.00 0.00 H new ATOM 258 N ILE A 14 4.364 12.601 -14.517 1.00 0.00 N ATOM 259 CA ILE A 14 5.520 13.203 -15.159 1.00 0.00 C ATOM 260 C ILE A 14 5.090 13.841 -16.481 1.00 0.00 C ATOM 261 O ILE A 14 5.325 15.027 -16.709 1.00 0.00 O ATOM 262 CB ILE A 14 6.645 12.177 -15.308 1.00 0.00 C ATOM 263 CG1 ILE A 14 6.818 11.362 -14.025 1.00 0.00 C ATOM 264 CG2 ILE A 14 7.949 12.852 -15.739 1.00 0.00 C ATOM 265 CD1 ILE A 14 7.796 10.205 -14.238 1.00 0.00 C ATOM 0 H ILE A 14 4.515 11.654 -14.168 1.00 0.00 H new ATOM 0 HA ILE A 14 5.928 14.001 -14.538 1.00 0.00 H new ATOM 0 HB ILE A 14 6.368 11.479 -16.098 1.00 0.00 H new ATOM 0 HG12 ILE A 14 7.182 12.008 -13.226 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.852 10.972 -13.705 1.00 0.00 H new ATOM 0 HG21 ILE A 14 8.732 12.101 -15.838 1.00 0.00 H new ATOM 0 HG22 ILE A 14 7.801 13.350 -16.697 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.243 13.587 -14.990 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.901 9.642 -13.311 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.417 9.548 -15.021 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.768 10.600 -14.535 1.00 0.00 H new ATOM 277 N LYS A 15 4.466 13.026 -17.319 1.00 0.00 N ATOM 278 CA LYS A 15 4.001 13.495 -18.613 1.00 0.00 C ATOM 279 C LYS A 15 2.992 14.627 -18.407 1.00 0.00 C ATOM 280 O LYS A 15 2.677 15.361 -19.343 1.00 0.00 O ATOM 281 CB LYS A 15 3.456 12.330 -19.442 1.00 0.00 C ATOM 282 CG LYS A 15 4.271 12.140 -20.723 1.00 0.00 C ATOM 283 CD LYS A 15 4.245 10.680 -21.178 1.00 0.00 C ATOM 284 CE LYS A 15 5.187 9.824 -20.329 1.00 0.00 C ATOM 285 NZ LYS A 15 5.152 8.414 -20.778 1.00 0.00 N ATOM 0 H LYS A 15 4.272 12.043 -17.127 1.00 0.00 H new ATOM 0 HA LYS A 15 4.830 13.906 -19.189 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.482 11.415 -18.851 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.412 12.516 -19.695 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.870 12.777 -21.511 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.301 12.453 -20.553 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.229 10.291 -21.105 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.536 10.617 -22.226 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.204 10.210 -20.402 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.897 9.885 -19.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.797 7.847 -20.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.184 8.044 -20.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.450 8.359 -21.773 1.00 0.00 H new ATOM 299 N LYS A 16 2.514 14.734 -17.176 1.00 0.00 N ATOM 300 CA LYS A 16 1.548 15.765 -16.836 1.00 0.00 C ATOM 301 C LYS A 16 2.211 16.798 -15.923 1.00 0.00 C ATOM 302 O LYS A 16 1.946 17.994 -16.038 1.00 0.00 O ATOM 303 CB LYS A 16 0.285 15.139 -16.240 1.00 0.00 C ATOM 304 CG LYS A 16 -0.958 15.557 -17.029 1.00 0.00 C ATOM 305 CD LYS A 16 -0.886 17.033 -17.425 1.00 0.00 C ATOM 306 CE LYS A 16 -2.242 17.717 -17.241 1.00 0.00 C ATOM 307 NZ LYS A 16 -2.157 18.765 -16.200 1.00 0.00 N ATOM 0 H LYS A 16 2.777 14.124 -16.402 1.00 0.00 H new ATOM 0 HA LYS A 16 1.223 16.293 -17.732 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.376 14.053 -16.246 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.179 15.445 -15.199 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.049 14.941 -17.924 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.850 15.381 -16.428 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.134 17.539 -16.820 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.569 17.119 -18.464 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.564 18.158 -18.184 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.993 16.979 -16.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.086 19.219 -16.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.871 18.335 -15.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.455 19.478 -16.482 1.00 0.00 H new ATOM 321 N TYR A 17 3.061 16.300 -15.038 1.00 0.00 N ATOM 322 CA TYR A 17 3.765 17.165 -14.106 1.00 0.00 C ATOM 323 C TYR A 17 5.180 17.469 -14.602 1.00 0.00 C ATOM 324 O TYR A 17 6.010 17.976 -13.849 1.00 0.00 O ATOM 325 CB TYR A 17 3.853 16.387 -12.792 1.00 0.00 C ATOM 326 CG TYR A 17 2.928 16.914 -11.693 1.00 0.00 C ATOM 327 CD1 TYR A 17 1.585 17.096 -11.951 1.00 0.00 C ATOM 328 CD2 TYR A 17 3.437 17.206 -10.444 1.00 0.00 C ATOM 329 CE1 TYR A 17 0.714 17.592 -10.917 1.00 0.00 C ATOM 330 CE2 TYR A 17 2.567 17.702 -9.410 1.00 0.00 C ATOM 331 CZ TYR A 17 1.248 17.871 -9.697 1.00 0.00 C ATOM 332 OH TYR A 17 0.426 18.339 -8.721 1.00 0.00 O ATOM 0 H TYR A 17 3.279 15.308 -14.946 1.00 0.00 H new ATOM 0 HA TYR A 17 3.242 18.115 -13.994 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.613 15.341 -12.984 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.881 16.417 -12.432 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.187 16.867 -12.928 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.488 17.062 -10.242 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.339 17.739 -11.106 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.953 17.935 -8.428 1.00 0.00 H new ATOM 0 HH TYR A 17 0.944 18.493 -7.903 1.00 0.00 H new ATOM 342 N GLY A 18 5.412 17.146 -15.866 1.00 0.00 N ATOM 343 CA GLY A 18 6.713 17.377 -16.471 1.00 0.00 C ATOM 344 C GLY A 18 7.832 17.228 -15.438 1.00 0.00 C ATOM 345 O GLY A 18 8.956 17.672 -15.667 1.00 0.00 O ATOM 0 H GLY A 18 4.721 16.726 -16.488 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.869 16.671 -17.286 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.744 18.377 -16.905 1.00 0.00 H new