USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 Set 1.1: A 18 CYS SG : rot -6:sc= 0.821 USER MOD Set 1.2: A 28 SER OG : rot -50:sc= 1.41 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0291 USER MOD Single : A 23 ASN : amide:sc= -0.736 K(o=-0.74,f=-4.7) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 7 -2.634 -6.615 -6.331 1.00 0.00 N ATOM 109 CA LYS A 7 -4.069 -6.355 -6.274 1.00 0.00 C ATOM 110 C LYS A 7 -4.660 -6.978 -5.010 1.00 0.00 C ATOM 111 O LYS A 7 -4.224 -8.051 -4.580 1.00 0.00 O ATOM 112 CB LYS A 7 -4.786 -6.886 -7.530 1.00 0.00 C ATOM 113 CG LYS A 7 -5.040 -8.392 -7.543 1.00 0.00 C ATOM 114 CD LYS A 7 -3.764 -9.199 -7.737 1.00 0.00 C ATOM 115 CE LYS A 7 -4.052 -10.692 -7.720 1.00 0.00 C ATOM 116 NZ LYS A 7 -2.823 -11.504 -7.935 1.00 0.00 N ATOM 0 HA LYS A 7 -4.221 -5.276 -6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.742 -6.371 -7.629 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.192 -6.626 -8.406 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.512 -8.685 -6.605 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.742 -8.631 -8.342 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.298 -8.926 -8.684 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.052 -8.954 -6.949 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.502 -10.963 -6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.782 -10.928 -8.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.067 -12.515 -7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.407 -11.266 -8.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.136 -11.299 -7.182 1.00 0.00 H new ATOM 130 N CYS A 8 -5.622 -6.299 -4.410 1.00 0.00 N ATOM 131 CA CYS A 8 -6.240 -6.774 -3.183 1.00 0.00 C ATOM 132 C CYS A 8 -7.683 -6.293 -3.054 1.00 0.00 C ATOM 133 O CYS A 8 -8.047 -5.246 -3.583 1.00 0.00 O ATOM 134 CB CYS A 8 -5.421 -6.289 -1.980 1.00 0.00 C ATOM 135 SG CYS A 8 -4.916 -4.537 -2.077 1.00 0.00 S ATOM 0 H CYS A 8 -5.994 -5.413 -4.754 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.256 -7.864 -3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.006 -6.437 -1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.529 -6.908 -1.889 1.00 0.00 H new ATOM 140 N ARG A 9 -8.495 -7.056 -2.330 1.00 0.00 N ATOM 141 CA ARG A 9 -9.890 -6.690 -2.102 1.00 0.00 C ATOM 142 C ARG A 9 -10.099 -6.514 -0.602 1.00 0.00 C ATOM 143 O ARG A 9 -11.223 -6.420 -0.108 1.00 0.00 O ATOM 144 CB ARG A 9 -10.859 -7.744 -2.673 1.00 0.00 C ATOM 145 CG ARG A 9 -11.075 -8.969 -1.786 1.00 0.00 C ATOM 146 CD ARG A 9 -9.900 -9.931 -1.829 1.00 0.00 C ATOM 147 NE ARG A 9 -9.831 -10.671 -3.088 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.876 -11.555 -3.379 1.00 0.00 C ATOM 149 NH1 ARG A 9 -7.863 -11.747 -2.539 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.925 -12.234 -4.522 1.00 0.00 N ATOM 0 H ARG A 9 -8.212 -7.932 -1.891 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.106 -5.757 -2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.824 -7.269 -2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.482 -8.076 -3.640 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.238 -8.645 -0.758 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.979 -9.489 -2.104 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.973 -9.375 -1.686 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.980 -10.635 -1.001 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.556 -10.501 -3.785 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.815 -11.217 -1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.134 -12.424 -2.765 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.693 -12.078 -5.175 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.195 -12.910 -4.745 1.00 0.00 H new ATOM 164 N ARG A 10 -8.977 -6.476 0.103 1.00 0.00 N ATOM 165 CA ARG A 10 -8.940 -6.321 1.547 1.00 0.00 C ATOM 166 C ARG A 10 -7.509 -6.035 1.966 1.00 0.00 C ATOM 167 O ARG A 10 -6.606 -6.016 1.131 1.00 0.00 O ATOM 168 CB ARG A 10 -9.422 -7.592 2.249 1.00 0.00 C ATOM 169 CG ARG A 10 -8.613 -8.809 1.850 1.00 0.00 C ATOM 170 CD ARG A 10 -8.996 -10.055 2.618 1.00 0.00 C ATOM 171 NE ARG A 10 -8.219 -11.206 2.158 1.00 0.00 N ATOM 172 CZ ARG A 10 -8.233 -12.402 2.738 1.00 0.00 C ATOM 173 NH1 ARG A 10 -8.964 -12.609 3.829 1.00 0.00 N ATOM 174 NH2 ARG A 10 -7.498 -13.387 2.232 1.00 0.00 N ATOM 0 H ARG A 10 -8.053 -6.553 -0.321 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.599 -5.501 1.831 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.360 -7.455 3.328 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.472 -7.761 2.009 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.745 -8.992 0.784 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.555 -8.602 2.009 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.826 -9.898 3.683 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.060 -10.254 2.490 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.627 -11.082 1.337 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.517 -11.849 4.224 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.972 -13.528 4.271 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.927 -13.223 1.403 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.505 -14.307 2.673 1.00 0.00 H new ATOM 188 N ASP A 11 -7.306 -5.836 3.250 1.00 0.00 N ATOM 189 CA ASP A 11 -5.978 -5.564 3.791 1.00 0.00 C ATOM 190 C ASP A 11 -5.119 -6.829 3.835 1.00 0.00 C ATOM 191 O ASP A 11 -3.931 -6.791 3.529 1.00 0.00 O ATOM 192 CB ASP A 11 -6.089 -4.949 5.196 1.00 0.00 C ATOM 193 CG ASP A 11 -6.932 -5.772 6.166 1.00 0.00 C ATOM 194 OD1 ASP A 11 -7.558 -6.771 5.732 1.00 0.00 O ATOM 195 OD2 ASP A 11 -6.985 -5.408 7.354 1.00 0.00 O ATOM 0 H ASP A 11 -8.047 -5.856 3.951 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.489 -4.851 3.127 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.088 -4.831 5.610 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.519 -3.951 5.112 1.00 0.00 H new ATOM 200 N SER A 12 -5.733 -7.928 4.250 1.00 0.00 N ATOM 201 CA SER A 12 -5.061 -9.219 4.399 1.00 0.00 C ATOM 202 C SER A 12 -4.359 -9.710 3.125 1.00 0.00 C ATOM 203 O SER A 12 -3.436 -10.517 3.205 1.00 0.00 O ATOM 204 CB SER A 12 -6.074 -10.268 4.852 1.00 0.00 C ATOM 205 OG SER A 12 -6.944 -9.752 5.847 1.00 0.00 O ATOM 0 H SER A 12 -6.722 -7.953 4.496 1.00 0.00 H new ATOM 0 HA SER A 12 -4.280 -9.073 5.145 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.658 -10.606 3.996 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.548 -11.139 5.243 1.00 0.00 H new ATOM 0 HG SER A 12 -7.582 -10.446 6.116 1.00 0.00 H new ATOM 211 N ASP A 13 -4.799 -9.250 1.957 1.00 0.00 N ATOM 212 CA ASP A 13 -4.187 -9.689 0.699 1.00 0.00 C ATOM 213 C ASP A 13 -2.786 -9.116 0.533 1.00 0.00 C ATOM 214 O ASP A 13 -2.021 -9.564 -0.321 1.00 0.00 O ATOM 215 CB ASP A 13 -5.019 -9.284 -0.521 1.00 0.00 C ATOM 216 CG ASP A 13 -6.452 -9.767 -0.478 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.698 -10.946 -0.128 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.347 -8.975 -0.825 1.00 0.00 O ATOM 0 H ASP A 13 -5.564 -8.584 1.851 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.140 -10.777 0.754 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.015 -8.197 -0.606 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.542 -9.675 -1.419 1.00 0.00 H new ATOM 223 N CYS A 14 -2.455 -8.115 1.334 1.00 0.00 N ATOM 224 CA CYS A 14 -1.150 -7.486 1.248 1.00 0.00 C ATOM 225 C CYS A 14 -0.447 -7.539 2.600 1.00 0.00 C ATOM 226 O CYS A 14 -1.080 -7.393 3.644 1.00 0.00 O ATOM 227 CB CYS A 14 -1.302 -6.032 0.777 1.00 0.00 C ATOM 228 SG CYS A 14 0.199 -5.318 0.021 1.00 0.00 S ATOM 0 H CYS A 14 -3.070 -7.723 2.047 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.542 -8.028 0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.116 -5.981 0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.592 -5.416 1.628 1.00 0.00 H new ATOM 233 N PRO A 15 0.879 -7.755 2.600 1.00 0.00 N ATOM 234 CA PRO A 15 1.674 -7.826 3.829 1.00 0.00 C ATOM 235 C PRO A 15 1.631 -6.516 4.613 1.00 0.00 C ATOM 236 O PRO A 15 1.234 -5.478 4.081 1.00 0.00 O ATOM 237 CB PRO A 15 3.096 -8.108 3.332 1.00 0.00 C ATOM 238 CG PRO A 15 3.095 -7.680 1.906 1.00 0.00 C ATOM 239 CD PRO A 15 1.705 -7.942 1.400 1.00 0.00 C ATOM 0 HA PRO A 15 1.298 -8.587 4.513 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.834 -7.553 3.911 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.346 -9.165 3.427 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.352 -6.625 1.815 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.833 -8.239 1.330 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.427 -7.249 0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.606 -8.949 0.994 1.00 0.00 H new ATOM 247 N GLY A 16 2.043 -6.572 5.879 1.00 0.00 N ATOM 248 CA GLY A 16 2.038 -5.390 6.736 1.00 0.00 C ATOM 249 C GLY A 16 3.050 -4.324 6.335 1.00 0.00 C ATOM 250 O GLY A 16 3.423 -3.481 7.148 1.00 0.00 O ATOM 0 H GLY A 16 2.383 -7.421 6.331 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.040 -4.951 6.724 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.239 -5.698 7.762 1.00 0.00 H new ATOM 254 N ALA A 17 3.475 -4.346 5.081 1.00 0.00 N ATOM 255 CA ALA A 17 4.416 -3.367 4.568 1.00 0.00 C ATOM 256 C ALA A 17 3.668 -2.132 4.075 1.00 0.00 C ATOM 257 O ALA A 17 4.205 -1.023 4.060 1.00 0.00 O ATOM 258 CB ALA A 17 5.252 -3.969 3.448 1.00 0.00 C ATOM 0 H ALA A 17 3.178 -5.040 4.395 1.00 0.00 H new ATOM 0 HA ALA A 17 5.088 -3.070 5.373 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.952 -3.222 3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.806 -4.827 3.828 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.598 -4.290 2.638 1.00 0.00 H new ATOM 264 N CYS A 18 2.419 -2.339 3.670 1.00 0.00 N ATOM 265 CA CYS A 18 1.569 -1.272 3.170 1.00 0.00 C ATOM 266 C CYS A 18 0.112 -1.616 3.437 1.00 0.00 C ATOM 267 O CYS A 18 -0.187 -2.646 4.036 1.00 0.00 O ATOM 268 CB CYS A 18 1.784 -1.074 1.666 1.00 0.00 C ATOM 269 SG CYS A 18 3.492 -0.707 1.197 1.00 0.00 S ATOM 0 H CYS A 18 1.970 -3.255 3.681 1.00 0.00 H new ATOM 0 HA CYS A 18 1.828 -0.347 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.462 -1.975 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.143 -0.261 1.324 1.00 0.00 H new ATOM 0 HG CYS A 18 4.212 -0.549 2.268 1.00 0.00 H new ATOM 275 N ILE A 19 -0.791 -0.762 2.986 1.00 0.00 N ATOM 276 CA ILE A 19 -2.218 -0.995 3.175 1.00 0.00 C ATOM 277 C ILE A 19 -2.944 -0.982 1.841 1.00 0.00 C ATOM 278 O ILE A 19 -2.566 -0.250 0.931 1.00 0.00 O ATOM 279 CB ILE A 19 -2.870 0.043 4.111 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.610 1.468 3.608 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.363 -0.132 5.535 1.00 0.00 C ATOM 282 CD1 ILE A 19 -3.294 2.542 4.429 1.00 0.00 C ATOM 0 H ILE A 19 -0.565 0.098 2.487 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.309 -1.976 3.642 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.948 -0.121 4.110 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.536 1.653 3.608 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.946 1.545 2.574 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.833 0.608 6.182 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.611 -1.133 5.889 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.282 0.003 5.555 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.063 3.522 4.011 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.372 2.384 4.408 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.940 2.494 5.459 1.00 0.00 H new ATOM 294 N CYS A 20 -3.979 -1.795 1.731 1.00 0.00 N ATOM 295 CA CYS A 20 -4.753 -1.877 0.498 1.00 0.00 C ATOM 296 C CYS A 20 -5.604 -0.623 0.324 1.00 0.00 C ATOM 297 O CYS A 20 -6.436 -0.303 1.173 1.00 0.00 O ATOM 298 CB CYS A 20 -5.638 -3.124 0.510 1.00 0.00 C ATOM 299 SG CYS A 20 -6.385 -3.528 -1.102 1.00 0.00 S ATOM 0 H CYS A 20 -4.306 -2.409 2.477 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.064 -1.948 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.044 -3.974 0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.434 -2.983 1.241 1.00 0.00 H new ATOM 304 N ARG A 21 -5.381 0.091 -0.771 1.00 0.00 N ATOM 305 CA ARG A 21 -6.124 1.309 -1.054 1.00 0.00 C ATOM 306 C ARG A 21 -7.479 0.995 -1.679 1.00 0.00 C ATOM 307 O ARG A 21 -7.776 -0.155 -1.995 1.00 0.00 O ATOM 308 CB ARG A 21 -5.325 2.234 -1.970 1.00 0.00 C ATOM 309 CG ARG A 21 -3.954 2.602 -1.420 1.00 0.00 C ATOM 310 CD ARG A 21 -4.059 3.218 -0.031 1.00 0.00 C ATOM 311 NE ARG A 21 -2.756 3.624 0.499 1.00 0.00 N ATOM 312 CZ ARG A 21 -2.053 4.672 0.055 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.541 5.464 -0.892 1.00 0.00 N ATOM 314 NH2 ARG A 21 -0.864 4.938 0.570 1.00 0.00 N ATOM 0 H ARG A 21 -4.689 -0.154 -1.479 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.293 1.818 -0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.201 1.752 -2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.896 3.147 -2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.326 1.712 -1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.466 3.305 -2.095 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.719 4.085 -0.070 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.517 2.499 0.649 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.358 3.071 1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.462 5.277 -1.289 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.995 6.260 -1.222 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.483 4.344 1.306 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.329 5.737 0.231 1.00 0.00 H new ATOM 328 N GLY A 22 -8.286 2.034 -1.860 1.00 0.00 N ATOM 329 CA GLY A 22 -9.609 1.879 -2.447 1.00 0.00 C ATOM 330 C GLY A 22 -9.572 1.364 -3.876 1.00 0.00 C ATOM 331 O GLY A 22 -10.538 0.776 -4.353 1.00 0.00 O ATOM 0 H GLY A 22 -8.046 2.993 -1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.193 1.192 -1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.123 2.840 -2.427 1.00 0.00 H new ATOM 335 N ASN A 23 -8.453 1.591 -4.555 1.00 0.00 N ATOM 336 CA ASN A 23 -8.287 1.144 -5.938 1.00 0.00 C ATOM 337 C ASN A 23 -8.077 -0.366 -6.017 1.00 0.00 C ATOM 338 O ASN A 23 -8.110 -0.946 -7.101 1.00 0.00 O ATOM 339 CB ASN A 23 -7.119 1.874 -6.620 1.00 0.00 C ATOM 340 CG ASN A 23 -5.867 1.950 -5.763 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.459 0.977 -5.136 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.240 3.116 -5.740 1.00 0.00 N ATOM 0 H ASN A 23 -7.645 2.082 -4.172 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.208 1.389 -6.467 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.880 1.366 -7.554 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.434 2.885 -6.879 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.389 3.227 -5.189 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.608 3.904 -6.274 1.00 0.00 H new ATOM 349 N GLY A 24 -7.869 -0.994 -4.867 1.00 0.00 N ATOM 350 CA GLY A 24 -7.665 -2.427 -4.827 1.00 0.00 C ATOM 351 C GLY A 24 -6.216 -2.819 -5.039 1.00 0.00 C ATOM 352 O GLY A 24 -5.927 -3.855 -5.639 1.00 0.00 O ATOM 0 H GLY A 24 -7.838 -0.533 -3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.004 -2.811 -3.865 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.280 -2.899 -5.593 1.00 0.00 H new ATOM 356 N TYR A 25 -5.305 -1.998 -4.530 1.00 0.00 N ATOM 357 CA TYR A 25 -3.876 -2.263 -4.643 1.00 0.00 C ATOM 358 C TYR A 25 -3.158 -1.773 -3.397 1.00 0.00 C ATOM 359 O TYR A 25 -3.649 -0.893 -2.685 1.00 0.00 O ATOM 360 CB TYR A 25 -3.246 -1.589 -5.867 1.00 0.00 C ATOM 361 CG TYR A 25 -3.810 -2.033 -7.199 1.00 0.00 C ATOM 362 CD1 TYR A 25 -4.927 -1.416 -7.749 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.215 -3.066 -7.910 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.436 -1.819 -8.966 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.719 -3.475 -9.130 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.830 -2.848 -9.653 1.00 0.00 C ATOM 367 OH TYR A 25 -5.334 -3.254 -10.867 1.00 0.00 O ATOM 0 H TYR A 25 -5.533 -1.138 -4.032 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.766 -3.341 -4.756 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.374 -0.510 -5.776 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.174 -1.784 -5.860 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.404 -0.608 -7.215 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.344 -3.558 -7.503 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.306 -1.330 -9.379 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.245 -4.281 -9.671 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.789 -3.989 -11.218 1.00 0.00 H new ATOM 377 N CYS A 26 -2.001 -2.353 -3.144 1.00 0.00 N ATOM 378 CA CYS A 26 -1.192 -1.995 -1.985 1.00 0.00 C ATOM 379 C CYS A 26 -0.690 -0.556 -2.082 1.00 0.00 C ATOM 380 O CYS A 26 -0.224 -0.116 -3.131 1.00 0.00 O ATOM 381 CB CYS A 26 0.006 -2.936 -1.856 1.00 0.00 C ATOM 382 SG CYS A 26 -0.419 -4.708 -1.817 1.00 0.00 S ATOM 0 H CYS A 26 -1.593 -3.082 -3.729 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.827 -2.088 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.683 -2.757 -2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.550 -2.687 -0.945 1.00 0.00 H new ATOM 387 N GLY A 27 -0.778 0.162 -0.975 1.00 0.00 N ATOM 388 CA GLY A 27 -0.324 1.534 -0.922 1.00 0.00 C ATOM 389 C GLY A 27 0.426 1.800 0.365 1.00 0.00 C ATOM 390 O GLY A 27 -0.071 1.497 1.453 1.00 0.00 O ATOM 0 H GLY A 27 -1.163 -0.189 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.322 1.742 -1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.177 2.208 -0.997 1.00 0.00 H new ATOM 394 N SER A 28 1.628 2.337 0.245 1.00 0.00 N ATOM 395 CA SER A 28 2.471 2.619 1.398 1.00 0.00 C ATOM 396 C SER A 28 1.887 3.728 2.272 1.00 0.00 C ATOM 397 O SER A 28 1.582 4.820 1.792 1.00 0.00 O ATOM 398 CB SER A 28 3.866 2.990 0.907 1.00 0.00 C ATOM 399 OG SER A 28 4.307 2.056 -0.068 1.00 0.00 O ATOM 0 H SER A 28 2.047 2.590 -0.650 1.00 0.00 H new ATOM 0 HA SER A 28 2.524 1.727 2.022 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.855 3.993 0.481 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.562 3.007 1.746 1.00 0.00 H new ATOM 0 HG SER A 28 4.187 1.145 0.274 1.00 0.00 H new