USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=5 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 7 LYS NZ :NH3+ 165:sc= 1.44 (180deg=0.0991) USER MOD Set 1.2: A 25 TYR OH : rot 150:sc= 0.872 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -3:sc= 0.187 USER MOD Single : A 23 ASN : amide:sc= 0.145 K(o=0.14,f=-5.6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0.00252 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 7 -2.554 -6.651 -6.335 1.00 0.00 N ATOM 109 CA LYS A 7 -4.002 -6.534 -6.400 1.00 0.00 C ATOM 110 C LYS A 7 -4.577 -6.901 -5.039 1.00 0.00 C ATOM 111 O LYS A 7 -4.082 -7.832 -4.400 1.00 0.00 O ATOM 112 CB LYS A 7 -4.560 -7.489 -7.458 1.00 0.00 C ATOM 113 CG LYS A 7 -5.465 -6.830 -8.484 1.00 0.00 C ATOM 114 CD LYS A 7 -4.664 -6.062 -9.522 1.00 0.00 C ATOM 115 CE LYS A 7 -5.553 -5.583 -10.658 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.764 -4.984 -11.768 1.00 0.00 N ATOM 0 HA LYS A 7 -4.276 -5.513 -6.667 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.727 -7.963 -7.977 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.116 -8.282 -6.957 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.070 -7.590 -8.979 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.154 -6.152 -7.981 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.179 -5.207 -9.051 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.873 -6.699 -9.919 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.137 -6.421 -11.039 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.262 -4.847 -10.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.362 -4.904 -12.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.433 -4.039 -11.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.945 -5.590 -11.978 1.00 0.00 H new ATOM 130 N CYS A 8 -5.593 -6.189 -4.581 1.00 0.00 N ATOM 131 CA CYS A 8 -6.172 -6.497 -3.280 1.00 0.00 C ATOM 132 C CYS A 8 -7.624 -6.063 -3.183 1.00 0.00 C ATOM 133 O CYS A 8 -8.048 -5.095 -3.806 1.00 0.00 O ATOM 134 CB CYS A 8 -5.358 -5.839 -2.159 1.00 0.00 C ATOM 135 SG CYS A 8 -5.431 -4.018 -2.136 1.00 0.00 S ATOM 0 H CYS A 8 -6.028 -5.410 -5.076 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.139 -7.580 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.714 -6.216 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.317 -6.147 -2.256 1.00 0.00 H new ATOM 140 N ARG A 9 -8.371 -6.794 -2.377 1.00 0.00 N ATOM 141 CA ARG A 9 -9.772 -6.511 -2.140 1.00 0.00 C ATOM 142 C ARG A 9 -10.041 -6.535 -0.637 1.00 0.00 C ATOM 143 O ARG A 9 -11.186 -6.634 -0.190 1.00 0.00 O ATOM 144 CB ARG A 9 -10.683 -7.496 -2.898 1.00 0.00 C ATOM 145 CG ARG A 9 -10.166 -8.931 -2.975 1.00 0.00 C ATOM 146 CD ARG A 9 -10.055 -9.577 -1.603 1.00 0.00 C ATOM 147 NE ARG A 9 -11.320 -9.524 -0.863 1.00 0.00 N ATOM 148 CZ ARG A 9 -12.370 -10.308 -1.108 1.00 0.00 C ATOM 149 NH1 ARG A 9 -12.289 -11.268 -2.024 1.00 0.00 N ATOM 150 NH2 ARG A 9 -13.497 -10.137 -0.424 1.00 0.00 N ATOM 0 H ARG A 9 -8.020 -7.604 -1.866 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.005 -5.518 -2.524 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.661 -7.504 -2.418 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.829 -7.124 -3.912 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.834 -9.523 -3.600 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.189 -8.938 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.745 -10.616 -1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.278 -9.074 -1.028 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.402 -8.841 -0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.421 -11.407 -2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.094 -11.866 -2.209 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.557 -9.407 0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.302 -10.735 -0.609 1.00 0.00 H new ATOM 164 N ARG A 10 -8.955 -6.414 0.129 1.00 0.00 N ATOM 165 CA ARG A 10 -9.003 -6.378 1.585 1.00 0.00 C ATOM 166 C ARG A 10 -7.608 -6.157 2.152 1.00 0.00 C ATOM 167 O ARG A 10 -6.618 -6.135 1.423 1.00 0.00 O ATOM 168 CB ARG A 10 -9.608 -7.640 2.214 1.00 0.00 C ATOM 169 CG ARG A 10 -8.741 -8.880 2.110 1.00 0.00 C ATOM 170 CD ARG A 10 -9.127 -9.907 3.165 1.00 0.00 C ATOM 171 NE ARG A 10 -9.090 -9.337 4.516 1.00 0.00 N ATOM 172 CZ ARG A 10 -9.291 -10.030 5.636 1.00 0.00 C ATOM 173 NH1 ARG A 10 -9.555 -11.333 5.583 1.00 0.00 N ATOM 174 NH2 ARG A 10 -9.216 -9.413 6.808 1.00 0.00 N ATOM 0 H ARG A 10 -8.011 -6.338 -0.251 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.660 -5.547 1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.811 -7.443 3.267 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.567 -7.843 1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.844 -9.318 1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.693 -8.606 2.231 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.128 -10.284 2.956 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.448 -10.758 3.110 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.897 -8.339 4.604 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.604 -11.807 4.681 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.708 -11.858 6.444 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.006 -8.416 6.847 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.369 -9.936 7.670 1.00 0.00 H new ATOM 188 N ASP A 11 -7.564 -5.981 3.456 1.00 0.00 N ATOM 189 CA ASP A 11 -6.333 -5.730 4.206 1.00 0.00 C ATOM 190 C ASP A 11 -5.307 -6.869 4.125 1.00 0.00 C ATOM 191 O ASP A 11 -4.145 -6.634 3.801 1.00 0.00 O ATOM 192 CB ASP A 11 -6.702 -5.493 5.676 1.00 0.00 C ATOM 193 CG ASP A 11 -7.548 -6.627 6.241 1.00 0.00 C ATOM 194 OD1 ASP A 11 -8.667 -6.855 5.727 1.00 0.00 O ATOM 195 OD2 ASP A 11 -7.086 -7.322 7.162 1.00 0.00 O ATOM 0 H ASP A 11 -8.397 -6.007 4.045 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.858 -4.859 3.755 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.792 -5.391 6.267 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.248 -4.554 5.766 1.00 0.00 H new ATOM 200 N SER A 12 -5.733 -8.082 4.470 1.00 0.00 N ATOM 201 CA SER A 12 -4.847 -9.253 4.505 1.00 0.00 C ATOM 202 C SER A 12 -4.180 -9.571 3.165 1.00 0.00 C ATOM 203 O SER A 12 -3.162 -10.266 3.128 1.00 0.00 O ATOM 204 CB SER A 12 -5.627 -10.469 4.997 1.00 0.00 C ATOM 205 OG SER A 12 -6.259 -10.197 6.239 1.00 0.00 O ATOM 0 H SER A 12 -6.697 -8.285 4.733 1.00 0.00 H new ATOM 0 HA SER A 12 -4.038 -9.006 5.193 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.376 -10.749 4.257 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.953 -11.319 5.106 1.00 0.00 H new ATOM 0 HG SER A 12 -6.754 -10.989 6.534 1.00 0.00 H new ATOM 211 N ASP A 13 -4.747 -9.078 2.075 1.00 0.00 N ATOM 212 CA ASP A 13 -4.198 -9.330 0.744 1.00 0.00 C ATOM 213 C ASP A 13 -2.788 -8.769 0.611 1.00 0.00 C ATOM 214 O ASP A 13 -1.998 -9.216 -0.229 1.00 0.00 O ATOM 215 CB ASP A 13 -5.080 -8.708 -0.333 1.00 0.00 C ATOM 216 CG ASP A 13 -6.468 -9.305 -0.386 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.735 -10.290 0.331 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.303 -8.776 -1.141 1.00 0.00 O ATOM 0 H ASP A 13 -5.588 -8.500 2.082 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.166 -10.411 0.611 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.160 -7.636 -0.154 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.600 -8.834 -1.304 1.00 0.00 H new ATOM 223 N CYS A 14 -2.468 -7.784 1.433 1.00 0.00 N ATOM 224 CA CYS A 14 -1.157 -7.172 1.387 1.00 0.00 C ATOM 225 C CYS A 14 -0.508 -7.233 2.766 1.00 0.00 C ATOM 226 O CYS A 14 -1.183 -7.087 3.781 1.00 0.00 O ATOM 227 CB CYS A 14 -1.275 -5.725 0.901 1.00 0.00 C ATOM 228 SG CYS A 14 0.160 -5.156 -0.068 1.00 0.00 S ATOM 0 H CYS A 14 -3.096 -7.395 2.136 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.526 -7.718 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.174 -5.628 0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.402 -5.071 1.764 1.00 0.00 H new ATOM 233 N PRO A 15 0.815 -7.466 2.822 1.00 0.00 N ATOM 234 CA PRO A 15 1.553 -7.555 4.087 1.00 0.00 C ATOM 235 C PRO A 15 1.562 -6.233 4.848 1.00 0.00 C ATOM 236 O PRO A 15 1.266 -5.188 4.279 1.00 0.00 O ATOM 237 CB PRO A 15 2.975 -7.928 3.653 1.00 0.00 C ATOM 238 CG PRO A 15 3.069 -7.484 2.236 1.00 0.00 C ATOM 239 CD PRO A 15 1.694 -7.659 1.660 1.00 0.00 C ATOM 0 HA PRO A 15 1.099 -8.275 4.768 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.721 -7.431 4.273 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.148 -9.000 3.744 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.390 -6.444 2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.801 -8.078 1.688 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.490 -6.930 0.876 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.566 -8.647 1.218 1.00 0.00 H new ATOM 247 N GLY A 16 1.909 -6.300 6.133 1.00 0.00 N ATOM 248 CA GLY A 16 1.958 -5.115 6.985 1.00 0.00 C ATOM 249 C GLY A 16 2.846 -4.007 6.441 1.00 0.00 C ATOM 250 O GLY A 16 2.735 -2.857 6.856 1.00 0.00 O ATOM 0 H GLY A 16 2.161 -7.167 6.607 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.947 -4.728 7.113 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.316 -5.403 7.973 1.00 0.00 H new ATOM 254 N ALA A 17 3.723 -4.357 5.506 1.00 0.00 N ATOM 255 CA ALA A 17 4.627 -3.394 4.887 1.00 0.00 C ATOM 256 C ALA A 17 3.860 -2.423 3.990 1.00 0.00 C ATOM 257 O ALA A 17 4.407 -1.421 3.520 1.00 0.00 O ATOM 258 CB ALA A 17 5.693 -4.123 4.085 1.00 0.00 C ATOM 0 H ALA A 17 3.827 -5.310 5.158 1.00 0.00 H new ATOM 0 HA ALA A 17 5.108 -2.817 5.677 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.364 -3.396 3.626 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.263 -4.776 4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.218 -4.720 3.307 1.00 0.00 H new ATOM 264 N CYS A 18 2.592 -2.733 3.758 1.00 0.00 N ATOM 265 CA CYS A 18 1.727 -1.912 2.930 1.00 0.00 C ATOM 266 C CYS A 18 0.287 -2.039 3.410 1.00 0.00 C ATOM 267 O CYS A 18 0.001 -2.742 4.376 1.00 0.00 O ATOM 268 CB CYS A 18 1.812 -2.342 1.460 1.00 0.00 C ATOM 269 SG CYS A 18 3.474 -2.284 0.749 1.00 0.00 S ATOM 0 H CYS A 18 2.136 -3.562 4.140 1.00 0.00 H new ATOM 0 HA CYS A 18 2.055 -0.876 3.011 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.429 -3.358 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.157 -1.701 0.870 1.00 0.00 H new ATOM 0 HG CYS A 18 4.307 -1.817 1.631 1.00 0.00 H new ATOM 275 N ILE A 19 -0.613 -1.365 2.721 1.00 0.00 N ATOM 276 CA ILE A 19 -2.032 -1.403 3.053 1.00 0.00 C ATOM 277 C ILE A 19 -2.856 -1.436 1.779 1.00 0.00 C ATOM 278 O ILE A 19 -2.449 -0.878 0.763 1.00 0.00 O ATOM 279 CB ILE A 19 -2.480 -0.193 3.902 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.046 1.121 3.240 1.00 0.00 C ATOM 281 CG2 ILE A 19 -1.932 -0.294 5.320 1.00 0.00 C ATOM 282 CD1 ILE A 19 -2.528 2.361 3.964 1.00 0.00 C ATOM 0 H ILE A 19 -0.387 -0.777 1.919 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.193 -2.304 3.645 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.568 -0.201 3.961 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.958 1.146 3.183 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.420 1.142 2.216 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.260 0.569 5.899 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.300 -1.207 5.788 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.843 -0.316 5.288 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.181 3.249 3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.617 2.362 3.999 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.133 2.366 4.980 1.00 0.00 H new ATOM 294 N CYS A 20 -4.004 -2.087 1.822 1.00 0.00 N ATOM 295 CA CYS A 20 -4.853 -2.168 0.642 1.00 0.00 C ATOM 296 C CYS A 20 -5.563 -0.841 0.408 1.00 0.00 C ATOM 297 O CYS A 20 -6.285 -0.350 1.276 1.00 0.00 O ATOM 298 CB CYS A 20 -5.874 -3.293 0.782 1.00 0.00 C ATOM 299 SG CYS A 20 -6.841 -3.605 -0.731 1.00 0.00 S ATOM 0 H CYS A 20 -4.369 -2.562 2.648 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.219 -2.386 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.355 -4.209 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.558 -3.050 1.595 1.00 0.00 H new ATOM 304 N ARG A 21 -5.349 -0.268 -0.765 1.00 0.00 N ATOM 305 CA ARG A 21 -5.966 0.998 -1.124 1.00 0.00 C ATOM 306 C ARG A 21 -7.394 0.785 -1.607 1.00 0.00 C ATOM 307 O ARG A 21 -7.828 -0.344 -1.825 1.00 0.00 O ATOM 308 CB ARG A 21 -5.168 1.704 -2.214 1.00 0.00 C ATOM 309 CG ARG A 21 -3.709 1.937 -1.864 1.00 0.00 C ATOM 310 CD ARG A 21 -2.924 2.416 -3.076 1.00 0.00 C ATOM 311 NE ARG A 21 -3.484 3.643 -3.652 1.00 0.00 N ATOM 312 CZ ARG A 21 -3.370 4.855 -3.103 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.677 5.024 -1.979 1.00 0.00 N ATOM 314 NH2 ARG A 21 -3.942 5.902 -3.689 1.00 0.00 N ATOM 0 H ARG A 21 -4.749 -0.663 -1.489 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.977 1.622 -0.230 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.221 1.113 -3.128 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.637 2.665 -2.428 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.637 2.675 -1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.271 1.014 -1.485 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.888 2.592 -2.788 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.916 1.632 -3.834 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.995 3.565 -4.531 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.229 4.225 -1.531 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.594 5.953 -1.566 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.466 5.778 -4.555 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.857 6.829 -3.272 1.00 0.00 H new ATOM 328 N GLY A 22 -8.104 1.885 -1.787 1.00 0.00 N ATOM 329 CA GLY A 22 -9.476 1.827 -2.256 1.00 0.00 C ATOM 330 C GLY A 22 -9.585 1.374 -3.700 1.00 0.00 C ATOM 331 O GLY A 22 -10.612 0.843 -4.110 1.00 0.00 O ATOM 0 H GLY A 22 -7.753 2.827 -1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.043 1.145 -1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.932 2.812 -2.153 1.00 0.00 H new ATOM 335 N ASN A 23 -8.530 1.598 -4.478 1.00 0.00 N ATOM 336 CA ASN A 23 -8.531 1.217 -5.888 1.00 0.00 C ATOM 337 C ASN A 23 -8.126 -0.246 -6.091 1.00 0.00 C ATOM 338 O ASN A 23 -7.860 -0.669 -7.214 1.00 0.00 O ATOM 339 CB ASN A 23 -7.624 2.145 -6.711 1.00 0.00 C ATOM 340 CG ASN A 23 -6.175 2.143 -6.254 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.856 2.558 -5.139 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.285 1.689 -7.120 1.00 0.00 N ATOM 0 H ASN A 23 -7.667 2.039 -4.159 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.556 1.325 -6.244 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.666 1.845 -7.758 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.012 3.162 -6.655 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.295 1.674 -6.874 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.588 1.353 -8.034 1.00 0.00 H new ATOM 349 N GLY A 24 -8.122 -1.017 -5.008 1.00 0.00 N ATOM 350 CA GLY A 24 -7.798 -2.434 -5.085 1.00 0.00 C ATOM 351 C GLY A 24 -6.330 -2.738 -5.346 1.00 0.00 C ATOM 352 O GLY A 24 -6.002 -3.760 -5.963 1.00 0.00 O ATOM 0 H GLY A 24 -8.339 -0.683 -4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.093 -2.911 -4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.395 -2.887 -5.877 1.00 0.00 H new ATOM 356 N TYR A 25 -5.442 -1.886 -4.853 1.00 0.00 N ATOM 357 CA TYR A 25 -4.006 -2.101 -5.015 1.00 0.00 C ATOM 358 C TYR A 25 -3.283 -1.825 -3.711 1.00 0.00 C ATOM 359 O TYR A 25 -3.784 -1.105 -2.851 1.00 0.00 O ATOM 360 CB TYR A 25 -3.386 -1.202 -6.090 1.00 0.00 C ATOM 361 CG TYR A 25 -3.768 -1.516 -7.523 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.066 -1.349 -7.981 1.00 0.00 C ATOM 363 CD2 TYR A 25 -2.812 -1.965 -8.424 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.403 -1.619 -9.292 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.139 -2.239 -9.736 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.436 -2.064 -10.165 1.00 0.00 C ATOM 367 OH TYR A 25 -4.767 -2.331 -11.475 1.00 0.00 O ATOM 0 H TYR A 25 -5.687 -1.040 -4.338 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.891 -3.141 -5.321 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.667 -0.170 -5.878 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.301 -1.261 -6.003 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.828 -1.001 -7.299 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.794 -2.102 -8.092 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.419 -1.482 -9.631 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.382 -2.589 -10.423 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.990 -2.166 -12.049 1.00 0.00 H new ATOM 377 N CYS A 26 -2.099 -2.384 -3.587 1.00 0.00 N ATOM 378 CA CYS A 26 -1.278 -2.191 -2.400 1.00 0.00 C ATOM 379 C CYS A 26 -0.714 -0.776 -2.348 1.00 0.00 C ATOM 380 O CYS A 26 -0.235 -0.244 -3.347 1.00 0.00 O ATOM 381 CB CYS A 26 -0.120 -3.190 -2.358 1.00 0.00 C ATOM 382 SG CYS A 26 -0.596 -4.898 -1.938 1.00 0.00 S ATOM 0 H CYS A 26 -1.676 -2.982 -4.297 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.923 -2.355 -1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.373 -3.194 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.614 -2.843 -1.630 1.00 0.00 H new ATOM 387 N GLY A 27 -0.763 -0.187 -1.169 1.00 0.00 N ATOM 388 CA GLY A 27 -0.242 1.143 -0.968 1.00 0.00 C ATOM 389 C GLY A 27 0.858 1.120 0.065 1.00 0.00 C ATOM 390 O GLY A 27 0.721 0.443 1.081 1.00 0.00 O ATOM 0 H GLY A 27 -1.162 -0.615 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.141 1.538 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.041 1.810 -0.644 1.00 0.00 H new ATOM 394 N SER A 28 1.946 1.826 -0.209 1.00 0.00 N ATOM 395 CA SER A 28 3.095 1.868 0.690 1.00 0.00 C ATOM 396 C SER A 28 2.687 2.200 2.126 1.00 0.00 C ATOM 397 O SER A 28 1.967 3.168 2.375 1.00 0.00 O ATOM 398 CB SER A 28 4.100 2.895 0.175 1.00 0.00 C ATOM 399 OG SER A 28 4.364 2.688 -1.204 1.00 0.00 O ATOM 0 H SER A 28 2.059 2.384 -1.056 1.00 0.00 H new ATOM 0 HA SER A 28 3.550 0.878 0.707 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.711 3.901 0.329 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.027 2.821 0.743 1.00 0.00 H new ATOM 0 HG SER A 28 5.009 3.356 -1.518 1.00 0.00 H new