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= -7.1! C(o=-7.1!,f=-5!) 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 0.905 -6.374 -2.044 1.00 0.00 N ATOM 81 CA ARG A 5 1.611 -6.980 -0.927 1.00 0.00 C ATOM 82 C ARG A 5 1.071 -6.440 0.398 1.00 0.00 C ATOM 83 O ARG A 5 1.219 -7.079 1.439 1.00 0.00 O ATOM 84 CB ARG A 5 3.113 -6.702 -1.009 1.00 0.00 C ATOM 85 CG ARG A 5 3.882 -7.959 -1.421 1.00 0.00 C ATOM 86 CD ARG A 5 3.809 -9.028 -0.330 1.00 0.00 C ATOM 87 NE ARG A 5 5.117 -9.709 -0.199 1.00 0.00 N ATOM 88 CZ ARG A 5 5.294 -10.885 0.417 1.00 0.00 C ATOM 89 NH1 ARG A 5 4.247 -11.519 0.964 1.00 0.00 N ATOM 90 NH2 ARG A 5 6.517 -11.428 0.487 1.00 0.00 N ATOM 0 HA ARG A 5 1.449 -8.057 -0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.300 -5.905 -1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.475 -6.351 -0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.470 -8.354 -2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.924 -7.705 -1.617 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.531 -8.571 0.620 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.034 -9.755 -0.573 1.00 0.00 H new ATOM 0 HE ARG A 5 5.935 -9.254 -0.604 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.316 -11.106 0.911 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.381 -12.415 1.433 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.314 -10.946 0.071 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.651 -12.324 0.956 1.00 0.00 H new ATOM 104 N ILE A 6 0.456 -5.269 0.317 1.00 0.00 N ATOM 105 CA ILE A 6 -0.107 -4.637 1.498 1.00 0.00 C ATOM 106 C ILE A 6 -0.579 -5.716 2.474 1.00 0.00 C ATOM 107 O ILE A 6 -0.477 -5.548 3.688 1.00 0.00 O ATOM 108 CB ILE A 6 -1.202 -3.643 1.103 1.00 0.00 C ATOM 109 CG1 ILE A 6 -0.627 -2.497 0.268 1.00 0.00 C ATOM 110 CG2 ILE A 6 -1.951 -3.135 2.336 1.00 0.00 C ATOM 111 CD1 ILE A 6 -1.524 -1.260 0.344 1.00 0.00 C ATOM 0 H ILE A 6 0.335 -4.742 -0.548 1.00 0.00 H new ATOM 0 HA ILE A 6 0.653 -4.051 2.015 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.927 -4.164 0.478 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.373 -2.248 0.625 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.525 -2.814 -0.770 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.723 -2.430 2.028 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.413 -3.976 2.853 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.251 -2.636 3.007 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.093 -0.460 -0.258 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.516 -1.506 -0.036 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.604 -0.931 1.380 1.00 0.00 H new ATOM 123 N THR A 7 -1.086 -6.801 1.906 1.00 0.00 N ATOM 124 CA THR A 7 -1.575 -7.908 2.711 1.00 0.00 C ATOM 125 C THR A 7 -0.706 -8.085 3.958 1.00 0.00 C ATOM 126 O THR A 7 -1.204 -8.460 5.018 1.00 0.00 O ATOM 127 CB THR A 7 -1.623 -9.153 1.823 1.00 0.00 C ATOM 128 OG1 THR A 7 -2.998 -9.273 1.469 1.00 0.00 O ATOM 129 CG2 THR A 7 -1.325 -10.437 2.598 1.00 0.00 C ATOM 0 H THR A 7 -1.169 -6.937 0.898 1.00 0.00 H new ATOM 0 HA THR A 7 -2.582 -7.714 3.079 1.00 0.00 H new ATOM 0 HB THR A 7 -0.906 -9.046 1.009 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.120 -10.055 0.891 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.372 -11.290 1.921 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.328 -10.375 3.035 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.062 -10.562 3.391 1.00 0.00 H new ATOM 137 N ARG A 8 0.578 -7.806 3.790 1.00 0.00 N ATOM 138 CA ARG A 8 1.521 -7.929 4.888 1.00 0.00 C ATOM 139 C ARG A 8 1.203 -6.904 5.979 1.00 0.00 C ATOM 140 O ARG A 8 1.113 -7.252 7.155 1.00 0.00 O ATOM 141 CB ARG A 8 2.958 -7.722 4.407 1.00 0.00 C ATOM 142 CG ARG A 8 3.945 -8.510 5.271 1.00 0.00 C ATOM 143 CD ARG A 8 5.189 -8.897 4.468 1.00 0.00 C ATOM 144 NE ARG A 8 6.395 -8.783 5.316 1.00 0.00 N ATOM 145 CZ ARG A 8 7.649 -8.767 4.842 1.00 0.00 C ATOM 146 NH1 ARG A 8 7.867 -8.858 3.524 1.00 0.00 N ATOM 147 NH2 ARG A 8 8.683 -8.659 5.687 1.00 0.00 N ATOM 0 H ARG A 8 0.988 -7.495 2.909 1.00 0.00 H new ATOM 0 HA ARG A 8 1.427 -8.937 5.293 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.046 -8.038 3.368 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.207 -6.661 4.440 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.237 -7.912 6.134 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.461 -9.408 5.655 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.090 -9.917 4.098 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.285 -8.250 3.596 1.00 0.00 H new ATOM 0 HE ARG A 8 6.265 -8.712 6.325 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.079 -8.939 2.881 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.821 -8.846 3.163 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.516 -8.589 6.691 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.637 -8.647 5.327 1.00 0.00 H new ATOM 161 N LYS A 9 1.041 -5.661 5.549 1.00 0.00 N ATOM 162 CA LYS A 9 0.735 -4.584 6.474 1.00 0.00 C ATOM 163 C LYS A 9 -0.633 -4.838 7.112 1.00 0.00 C ATOM 164 O LYS A 9 -0.870 -4.450 8.254 1.00 0.00 O ATOM 165 CB LYS A 9 0.844 -3.228 5.772 1.00 0.00 C ATOM 166 CG LYS A 9 2.300 -2.765 5.698 1.00 0.00 C ATOM 167 CD LYS A 9 2.426 -1.289 6.082 1.00 0.00 C ATOM 168 CE LYS A 9 2.299 -0.389 4.851 1.00 0.00 C ATOM 169 NZ LYS A 9 2.481 1.031 5.226 1.00 0.00 N ATOM 0 H LYS A 9 1.116 -5.376 4.572 1.00 0.00 H new ATOM 0 HA LYS A 9 1.465 -4.558 7.283 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.430 -3.301 4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.250 -2.488 6.308 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.913 -3.372 6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.683 -2.916 4.689 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.654 -1.031 6.807 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.387 -1.116 6.566 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.043 -0.673 4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.320 -0.527 4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.392 1.628 4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.755 1.303 5.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.424 1.162 5.644 1.00 0.00 H new ATOM 183 N ILE A 10 -1.496 -5.487 6.345 1.00 0.00 N ATOM 184 CA ILE A 10 -2.833 -5.798 6.821 1.00 0.00 C ATOM 185 C ILE A 10 -2.734 -6.656 8.083 1.00 0.00 C ATOM 186 O ILE A 10 -3.356 -6.347 9.099 1.00 0.00 O ATOM 187 CB ILE A 10 -3.664 -6.438 5.706 1.00 0.00 C ATOM 188 CG1 ILE A 10 -3.590 -5.608 4.422 1.00 0.00 C ATOM 189 CG2 ILE A 10 -5.107 -6.665 6.159 1.00 0.00 C ATOM 190 CD1 ILE A 10 -4.649 -4.504 4.421 1.00 0.00 C ATOM 0 H ILE A 10 -1.296 -5.806 5.397 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.361 -4.885 7.096 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.239 -7.417 5.482 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.598 -5.166 4.327 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.734 -6.256 3.557 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.675 -7.121 5.348 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.117 -7.326 7.025 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.559 -5.710 6.427 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.575 -3.929 3.498 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.641 -4.951 4.491 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.487 -3.844 5.273 1.00 0.00 H new ATOM 202 N ILE A 11 -1.948 -7.717 7.979 1.00 0.00 N ATOM 203 CA ILE A 11 -1.759 -8.622 9.100 1.00 0.00 C ATOM 204 C ILE A 11 -0.960 -7.912 10.194 1.00 0.00 C ATOM 205 O ILE A 11 -1.175 -8.153 11.381 1.00 0.00 O ATOM 206 CB ILE A 11 -1.128 -9.933 8.630 1.00 0.00 C ATOM 207 CG1 ILE A 11 0.253 -9.689 8.018 1.00 0.00 C ATOM 208 CG2 ILE A 11 -2.057 -10.676 7.668 1.00 0.00 C ATOM 209 CD1 ILE A 11 1.014 -11.004 7.839 1.00 0.00 C ATOM 0 H ILE A 11 -1.434 -7.971 7.135 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.720 -8.896 9.534 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.986 -10.574 9.500 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.145 -9.193 7.053 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.825 -9.018 8.659 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.584 -11.605 7.349 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.997 -10.902 8.172 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.253 -10.051 6.797 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.992 -10.802 7.402 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.142 -11.485 8.809 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.451 -11.663 7.178 1.00 0.00 H new ATOM 221 N HIS A 12 -0.054 -7.050 9.756 1.00 0.00 N ATOM 222 CA HIS A 12 0.779 -6.303 10.683 1.00 0.00 C ATOM 223 C HIS A 12 -0.106 -5.452 11.597 1.00 0.00 C ATOM 224 O HIS A 12 -0.011 -5.544 12.820 1.00 0.00 O ATOM 225 CB HIS A 12 1.823 -5.476 9.931 1.00 0.00 C ATOM 226 CG HIS A 12 2.392 -4.330 10.732 1.00 0.00 C ATOM 227 ND1 HIS A 12 3.742 -4.026 10.751 1.00 0.00 N ATOM 228 CD2 HIS A 12 1.781 -3.417 11.540 1.00 0.00 C ATOM 229 CE1 HIS A 12 3.924 -2.976 11.539 1.00 0.00 C ATOM 230 NE2 HIS A 12 2.707 -2.601 12.028 1.00 0.00 N ATOM 0 H HIS A 12 0.121 -6.852 8.771 1.00 0.00 H new ATOM 0 HA HIS A 12 1.336 -6.995 11.315 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.638 -6.131 9.624 1.00 0.00 H new ATOM 0 HB3 HIS A 12 1.372 -5.081 9.021 1.00 0.00 H new ATOM 0 HD1 HIS A 12 4.473 -4.525 10.244 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.722 -3.366 11.748 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.869 -2.501 11.756 1.00 0.00 H new ATOM 239 N ILE A 13 -0.945 -4.643 10.967 1.00 0.00 N ATOM 240 CA ILE A 13 -1.846 -3.776 11.708 1.00 0.00 C ATOM 241 C ILE A 13 -2.466 -4.562 12.865 1.00 0.00 C ATOM 242 O ILE A 13 -2.260 -4.225 14.030 1.00 0.00 O ATOM 243 CB ILE A 13 -2.877 -3.148 10.769 1.00 0.00 C ATOM 244 CG1 ILE A 13 -2.193 -2.445 9.594 1.00 0.00 C ATOM 245 CG2 ILE A 13 -3.813 -2.208 11.532 1.00 0.00 C ATOM 246 CD1 ILE A 13 -2.302 -0.925 9.726 1.00 0.00 C ATOM 0 H ILE A 13 -1.020 -4.569 9.952 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.298 -2.942 12.146 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.491 -3.947 10.353 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.143 -2.736 9.553 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.650 -2.766 8.658 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.536 -1.775 10.841 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.340 -2.768 12.305 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.231 -1.411 11.994 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.808 -0.450 8.879 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.353 -0.636 9.742 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.823 -0.605 10.651 1.00 0.00 H new ATOM 258 N ILE A 14 -3.214 -5.594 12.504 1.00 0.00 N ATOM 259 CA ILE A 14 -3.866 -6.431 13.497 1.00 0.00 C ATOM 260 C ILE A 14 -2.837 -6.872 14.540 1.00 0.00 C ATOM 261 O ILE A 14 -3.110 -6.841 15.739 1.00 0.00 O ATOM 262 CB ILE A 14 -4.596 -7.594 12.823 1.00 0.00 C ATOM 263 CG1 ILE A 14 -5.285 -7.136 11.535 1.00 0.00 C ATOM 264 CG2 ILE A 14 -5.575 -8.262 13.791 1.00 0.00 C ATOM 265 CD1 ILE A 14 -5.793 -5.699 11.666 1.00 0.00 C ATOM 0 H ILE A 14 -3.383 -5.870 11.537 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.635 -5.867 14.025 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.857 -8.345 12.543 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.587 -7.204 10.701 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.118 -7.801 11.308 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.081 -9.085 13.287 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.030 -8.645 14.654 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.313 -7.532 14.123 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.278 -5.399 10.737 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.509 -5.640 12.485 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.954 -5.034 11.869 1.00 0.00 H new ATOM 277 N LYS A 15 -1.675 -7.274 14.045 1.00 0.00 N ATOM 278 CA LYS A 15 -0.604 -7.721 14.920 1.00 0.00 C ATOM 279 C LYS A 15 0.010 -6.511 15.627 1.00 0.00 C ATOM 280 O LYS A 15 0.804 -6.667 16.554 1.00 0.00 O ATOM 281 CB LYS A 15 0.411 -8.557 14.138 1.00 0.00 C ATOM 282 CG LYS A 15 0.413 -10.009 14.620 1.00 0.00 C ATOM 283 CD LYS A 15 0.824 -10.960 13.494 1.00 0.00 C ATOM 284 CE LYS A 15 -0.362 -11.272 12.580 1.00 0.00 C ATOM 285 NZ LYS A 15 0.020 -12.273 11.559 1.00 0.00 N ATOM 0 H LYS A 15 -1.452 -7.299 13.050 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.995 -8.379 15.696 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.173 -8.523 13.075 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.407 -8.130 14.255 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.099 -10.116 15.460 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.579 -10.277 14.983 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.629 -10.513 12.911 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.214 -11.885 13.919 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.196 -11.648 13.172 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.703 -10.359 12.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.797 -12.473 10.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.801 -11.900 10.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.324 -13.150 12.029 1.00 0.00 H new ATOM 299 N LYS A 16 -0.382 -5.333 15.164 1.00 0.00 N ATOM 300 CA LYS A 16 0.120 -4.098 15.740 1.00 0.00 C ATOM 301 C LYS A 16 -1.029 -3.358 16.428 1.00 0.00 C ATOM 302 O LYS A 16 -0.837 -2.744 17.477 1.00 0.00 O ATOM 303 CB LYS A 16 0.840 -3.264 14.679 1.00 0.00 C ATOM 304 CG LYS A 16 2.293 -3.000 15.081 1.00 0.00 C ATOM 305 CD LYS A 16 2.396 -2.655 16.568 1.00 0.00 C ATOM 306 CE LYS A 16 3.361 -1.490 16.795 1.00 0.00 C ATOM 307 NZ LYS A 16 2.698 -0.409 17.559 1.00 0.00 N ATOM 0 H LYS A 16 -1.042 -5.208 14.396 1.00 0.00 H new ATOM 0 HA LYS A 16 0.867 -4.311 16.505 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.813 -3.785 13.722 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.319 -2.316 14.541 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.899 -3.880 14.865 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.696 -2.181 14.485 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.410 -2.396 16.954 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.737 -3.528 17.125 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.241 -1.839 17.336 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.708 -1.105 15.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.367 0.374 17.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.872 -0.065 17.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.388 -0.776 18.482 1.00 0.00 H new ATOM 321 N TYR A 17 -2.197 -3.440 15.810 1.00 0.00 N ATOM 322 CA TYR A 17 -3.377 -2.785 16.350 1.00 0.00 C ATOM 323 C TYR A 17 -4.258 -3.781 17.107 1.00 0.00 C ATOM 324 O TYR A 17 -5.363 -3.442 17.528 1.00 0.00 O ATOM 325 CB TYR A 17 -4.152 -2.252 15.144 1.00 0.00 C ATOM 326 CG TYR A 17 -4.060 -0.735 14.966 1.00 0.00 C ATOM 327 CD1 TYR A 17 -2.827 -0.115 14.957 1.00 0.00 C ATOM 328 CD2 TYR A 17 -5.210 0.014 14.815 1.00 0.00 C ATOM 329 CE1 TYR A 17 -2.740 1.313 14.790 1.00 0.00 C ATOM 330 CE2 TYR A 17 -5.123 1.441 14.648 1.00 0.00 C ATOM 331 CZ TYR A 17 -3.892 2.020 14.644 1.00 0.00 C ATOM 332 OH TYR A 17 -3.810 3.369 14.486 1.00 0.00 O ATOM 0 H TYR A 17 -2.352 -3.950 14.940 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.093 -1.996 17.047 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -3.778 -2.737 14.242 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.200 -2.533 15.246 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.927 -0.701 15.075 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.175 -0.471 14.822 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.782 1.811 14.781 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.015 2.038 14.529 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.711 3.743 14.392 1.00 0.00 H new ATOM 342 N GLY A 18 -3.736 -4.989 17.258 1.00 0.00 N ATOM 343 CA GLY A 18 -4.461 -6.036 17.958 1.00 0.00 C ATOM 344 C GLY A 18 -5.333 -5.450 19.069 1.00 0.00 C ATOM 345 O GLY A 18 -4.884 -5.304 20.205 1.00 0.00 O ATOM 0 H GLY A 18 -2.819 -5.266 16.907 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.085 -6.585 17.253 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.756 -6.750 18.383 1.00 0.00 H new