USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 187 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 13 HIS :FLIP no HE2:sc= -9.16! C(o=-17!,f=-12!) USER MOD Set 1.2: A 25 ASN :FLIP amide:sc= -2.94! F(o=-14,f=-12!) USER MOD Set 2.1: A 23 SER OG : rot -4:sc= -0.0276 USER MOD Set 2.2: A 27 GLN : amide:sc= -0.546 K(o=-0.57,f=-4.8!) USER MOD Set 3.1: A 15 CYS SG : rot -10:sc= -3.43 USER MOD Set 3.2: A 18 CYS SG : rot -48:sc= 0.645 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -4.87! C(o=-8.9!,f=-9.4!) USER MOD Set 3.4: A 35 HIS : no HD1:sc= -1.24 K(o=-8.9,f=-9.7) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.57 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.217 K(o=-0.22,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.911 -8.777 -0.437 1.00 0.00 N ATOM 125 CA PRO A 12 -2.395 -8.417 -1.773 1.00 0.00 C ATOM 126 C PRO A 12 -2.344 -6.914 -2.023 1.00 0.00 C ATOM 127 O PRO A 12 -2.808 -6.429 -3.056 1.00 0.00 O ATOM 128 CB PRO A 12 -3.845 -8.909 -1.770 1.00 0.00 C ATOM 129 CG PRO A 12 -4.241 -8.911 -0.334 1.00 0.00 C ATOM 130 CD PRO A 12 -2.996 -9.251 0.439 1.00 0.00 C ATOM 0 HA PRO A 12 -1.782 -8.857 -2.560 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.487 -8.252 -2.357 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.926 -9.905 -2.204 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.632 -7.938 -0.036 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.028 -9.642 -0.147 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.976 -8.753 1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.921 -10.322 0.629 1.00 0.00 H new ATOM 138 N HIS A 13 -1.775 -6.180 -1.072 1.00 0.00 N ATOM 139 CA HIS A 13 -1.662 -4.730 -1.190 1.00 0.00 C ATOM 140 C HIS A 13 -0.427 -4.220 -0.453 1.00 0.00 C ATOM 141 O HIS A 13 -0.410 -4.154 0.776 1.00 0.00 O ATOM 142 CB HIS A 13 -2.916 -4.053 -0.637 1.00 0.00 C ATOM 143 CG HIS A 13 -4.172 -4.437 -1.358 1.00 0.00 C ATOM 144 ND1 HIS A 13 -5.219 -5.201 -0.967 1.00 0.00 N flip ATOM 145 CD2 HIS A 13 -4.457 -4.025 -2.643 1.00 0.00 C flip ATOM 146 CE1 HIS A 13 -6.109 -5.235 -2.012 1.00 0.00 C flip ATOM 147 NE2 HIS A 13 -5.626 -4.518 -3.011 1.00 0.00 N flip ATOM 0 H HIS A 13 -1.385 -6.565 -0.212 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.561 -4.483 -2.247 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.021 -4.307 0.418 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.790 -2.972 -0.694 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -5.327 -5.665 -0.065 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.824 -3.398 -3.253 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.051 -5.763 -2.017 1.00 0.00 H new ATOM 155 N GLU A 14 0.603 -3.862 -1.212 1.00 0.00 N ATOM 156 CA GLU A 14 1.842 -3.360 -0.630 1.00 0.00 C ATOM 157 C GLU A 14 1.992 -1.861 -0.877 1.00 0.00 C ATOM 158 O GLU A 14 1.578 -1.348 -1.917 1.00 0.00 O ATOM 159 CB GLU A 14 3.045 -4.106 -1.211 1.00 0.00 C ATOM 160 CG GLU A 14 4.263 -4.100 -0.303 1.00 0.00 C ATOM 161 CD GLU A 14 5.389 -4.967 -0.832 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.166 -6.180 -1.021 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.495 -4.430 -1.055 1.00 0.00 O ATOM 0 H GLU A 14 0.604 -3.910 -2.231 1.00 0.00 H new ATOM 0 HA GLU A 14 1.802 -3.532 0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.758 -5.138 -1.413 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.313 -3.656 -2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.621 -3.077 -0.188 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.975 -4.450 0.688 1.00 0.00 H new ATOM 170 N CYS A 15 2.585 -1.165 0.086 1.00 0.00 N ATOM 171 CA CYS A 15 2.789 0.275 -0.024 1.00 0.00 C ATOM 172 C CYS A 15 4.117 0.585 -0.709 1.00 0.00 C ATOM 173 O CYS A 15 5.165 0.625 -0.065 1.00 0.00 O ATOM 174 CB CYS A 15 2.753 0.924 1.360 1.00 0.00 C ATOM 175 SG CYS A 15 2.363 2.703 1.337 1.00 0.00 S ATOM 0 H CYS A 15 2.933 -1.575 0.953 1.00 0.00 H new ATOM 0 HA CYS A 15 1.982 0.686 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.013 0.409 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.720 0.781 1.842 1.00 0.00 H new ATOM 0 HG CYS A 15 2.395 3.138 0.113 1.00 0.00 H new ATOM 180 N ARG A 16 4.064 0.804 -2.019 1.00 0.00 N ATOM 181 CA ARG A 16 5.261 1.109 -2.792 1.00 0.00 C ATOM 182 C ARG A 16 5.936 2.375 -2.271 1.00 0.00 C ATOM 183 O ARG A 16 7.065 2.687 -2.648 1.00 0.00 O ATOM 184 CB ARG A 16 4.911 1.277 -4.272 1.00 0.00 C ATOM 185 CG ARG A 16 4.274 0.043 -4.890 1.00 0.00 C ATOM 186 CD ARG A 16 5.315 -1.016 -5.217 1.00 0.00 C ATOM 187 NE ARG A 16 4.703 -2.266 -5.661 1.00 0.00 N ATOM 188 CZ ARG A 16 5.345 -3.188 -6.369 1.00 0.00 C ATOM 189 NH1 ARG A 16 6.612 -3.002 -6.711 1.00 0.00 N ATOM 190 NH2 ARG A 16 4.720 -4.299 -6.736 1.00 0.00 N ATOM 0 H ARG A 16 3.204 0.776 -2.567 1.00 0.00 H new ATOM 0 HA ARG A 16 5.955 0.276 -2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.230 2.121 -4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.817 1.524 -4.825 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.536 -0.370 -4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.741 0.323 -5.798 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.981 -0.642 -5.995 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.929 -1.205 -4.336 1.00 0.00 H new ATOM 0 HE ARG A 16 3.729 -2.440 -5.414 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.096 -2.149 -6.430 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.103 -3.712 -7.255 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.745 -4.446 -6.474 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.214 -5.006 -7.280 1.00 0.00 H new ATOM 204 N GLU A 17 5.235 3.099 -1.405 1.00 0.00 N ATOM 205 CA GLU A 17 5.767 4.331 -0.834 1.00 0.00 C ATOM 206 C GLU A 17 6.870 4.032 0.177 1.00 0.00 C ATOM 207 O GLU A 17 7.993 4.520 0.050 1.00 0.00 O ATOM 208 CB GLU A 17 4.649 5.133 -0.163 1.00 0.00 C ATOM 209 CG GLU A 17 3.607 5.658 -1.137 1.00 0.00 C ATOM 210 CD GLU A 17 4.058 6.917 -1.851 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.139 7.976 -1.194 1.00 0.00 O ATOM 212 OE2 GLU A 17 4.331 6.843 -3.067 1.00 0.00 O ATOM 0 H GLU A 17 4.298 2.854 -1.083 1.00 0.00 H new ATOM 0 HA GLU A 17 6.193 4.922 -1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.157 4.504 0.578 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.088 5.974 0.374 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.383 4.887 -1.874 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.682 5.862 -0.598 1.00 0.00 H new ATOM 219 N CYS A 18 6.541 3.226 1.181 1.00 0.00 N ATOM 220 CA CYS A 18 7.501 2.861 2.215 1.00 0.00 C ATOM 221 C CYS A 18 7.839 1.374 2.143 1.00 0.00 C ATOM 222 O CYS A 18 8.995 0.981 2.292 1.00 0.00 O ATOM 223 CB CYS A 18 6.946 3.202 3.600 1.00 0.00 C ATOM 224 SG CYS A 18 5.307 2.485 3.941 1.00 0.00 S ATOM 0 H CYS A 18 5.616 2.813 1.300 1.00 0.00 H new ATOM 0 HA CYS A 18 8.414 3.432 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.648 2.853 4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.884 4.286 3.698 1.00 0.00 H new ATOM 0 HG CYS A 18 4.516 2.713 2.935 1.00 0.00 H new ATOM 229 N GLY A 19 6.820 0.552 1.913 1.00 0.00 N ATOM 230 CA GLY A 19 7.028 -0.882 1.825 1.00 0.00 C ATOM 231 C GLY A 19 6.026 -1.665 2.649 1.00 0.00 C ATOM 232 O GLY A 19 6.008 -2.896 2.613 1.00 0.00 O ATOM 0 H GLY A 19 5.854 0.853 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.958 -1.193 0.783 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.037 -1.121 2.162 1.00 0.00 H new ATOM 236 N LYS A 20 5.190 -0.952 3.396 1.00 0.00 N ATOM 237 CA LYS A 20 4.179 -1.587 4.234 1.00 0.00 C ATOM 238 C LYS A 20 3.311 -2.536 3.414 1.00 0.00 C ATOM 239 O LYS A 20 3.509 -2.688 2.208 1.00 0.00 O ATOM 240 CB LYS A 20 3.303 -0.527 4.903 1.00 0.00 C ATOM 241 CG LYS A 20 3.839 -0.051 6.242 1.00 0.00 C ATOM 242 CD LYS A 20 2.720 0.421 7.155 1.00 0.00 C ATOM 243 CE LYS A 20 2.087 -0.740 7.907 1.00 0.00 C ATOM 244 NZ LYS A 20 1.361 -0.283 9.124 1.00 0.00 N ATOM 0 H LYS A 20 5.192 0.067 3.438 1.00 0.00 H new ATOM 0 HA LYS A 20 4.691 -2.165 5.004 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.208 0.329 4.234 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.301 -0.933 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.386 -0.861 6.724 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.547 0.762 6.083 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.112 1.147 7.867 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.959 0.932 6.565 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.396 -1.266 7.248 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.861 -1.453 8.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.944 -1.104 9.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.025 0.197 9.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.606 0.378 8.850 1.00 0.00 H new ATOM 258 N SER A 21 2.349 -3.171 4.075 1.00 0.00 N ATOM 259 CA SER A 21 1.452 -4.107 3.408 1.00 0.00 C ATOM 260 C SER A 21 0.130 -4.224 4.161 1.00 0.00 C ATOM 261 O SER A 21 0.081 -4.065 5.381 1.00 0.00 O ATOM 262 CB SER A 21 2.110 -5.483 3.293 1.00 0.00 C ATOM 263 OG SER A 21 3.450 -5.372 2.846 1.00 0.00 O ATOM 0 H SER A 21 2.171 -3.054 5.072 1.00 0.00 H new ATOM 0 HA SER A 21 1.247 -3.725 2.408 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.087 -5.983 4.261 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.542 -6.104 2.600 1.00 0.00 H new ATOM 0 HG SER A 21 3.849 -6.265 2.782 1.00 0.00 H new ATOM 269 N PHE A 22 -0.941 -4.503 3.425 1.00 0.00 N ATOM 270 CA PHE A 22 -2.264 -4.641 4.022 1.00 0.00 C ATOM 271 C PHE A 22 -3.051 -5.760 3.347 1.00 0.00 C ATOM 272 O PHE A 22 -2.980 -5.938 2.131 1.00 0.00 O ATOM 273 CB PHE A 22 -3.035 -3.323 3.915 1.00 0.00 C ATOM 274 CG PHE A 22 -2.268 -2.137 4.425 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.247 -1.579 3.671 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.567 -1.579 5.657 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.540 -0.488 4.139 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.863 -0.488 6.130 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.849 0.059 5.369 1.00 0.00 C ATOM 0 H PHE A 22 -0.918 -4.638 2.414 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.136 -4.895 5.074 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.303 -3.152 2.872 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.967 -3.410 4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.002 -2.002 2.708 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.360 -2.002 6.255 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.254 -0.063 3.543 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.105 -0.064 7.093 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.298 0.913 5.735 1.00 0.00 H new ATOM 289 N SER A 23 -3.802 -6.512 4.145 1.00 0.00 N ATOM 290 CA SER A 23 -4.599 -7.617 3.627 1.00 0.00 C ATOM 291 C SER A 23 -5.691 -7.107 2.691 1.00 0.00 C ATOM 292 O SER A 23 -6.080 -7.789 1.743 1.00 0.00 O ATOM 293 CB SER A 23 -5.226 -8.406 4.779 1.00 0.00 C ATOM 294 OG SER A 23 -5.985 -7.558 5.623 1.00 0.00 O ATOM 0 H SER A 23 -3.875 -6.376 5.153 1.00 0.00 H new ATOM 0 HA SER A 23 -3.939 -8.275 3.062 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.865 -9.193 4.379 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.443 -8.895 5.358 1.00 0.00 H new ATOM 0 HG SER A 23 -5.895 -6.630 5.321 1.00 0.00 H new ATOM 300 N PHE A 24 -6.182 -5.903 2.966 1.00 0.00 N ATOM 301 CA PHE A 24 -7.229 -5.300 2.150 1.00 0.00 C ATOM 302 C PHE A 24 -6.771 -3.963 1.577 1.00 0.00 C ATOM 303 O PHE A 24 -6.094 -3.187 2.249 1.00 0.00 O ATOM 304 CB PHE A 24 -8.500 -5.103 2.979 1.00 0.00 C ATOM 305 CG PHE A 24 -9.292 -6.365 3.171 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.697 -7.499 3.700 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.633 -6.417 2.823 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.423 -8.661 3.877 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.364 -7.577 2.998 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.759 -8.700 3.526 1.00 0.00 C ATOM 0 H PHE A 24 -5.872 -5.326 3.748 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.443 -5.975 1.322 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.229 -4.702 3.955 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.130 -4.359 2.492 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.653 -7.474 3.977 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.112 -5.541 2.411 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.947 -9.538 4.289 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.408 -7.605 2.722 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.329 -9.607 3.664 1.00 0.00 H new ATOM 320 N ASN A 25 -7.144 -3.702 0.328 1.00 0.00 N ATOM 321 CA ASN A 25 -6.770 -2.459 -0.338 1.00 0.00 C ATOM 322 C ASN A 25 -7.216 -1.250 0.478 1.00 0.00 C ATOM 323 O ASN A 25 -6.398 -0.422 0.879 1.00 0.00 O ATOM 324 CB ASN A 25 -7.387 -2.401 -1.737 1.00 0.00 C ATOM 325 CG ASN A 25 -6.535 -1.611 -2.711 1.00 0.00 C ATOM 326 OD1 ASN A 25 -6.163 -0.396 -2.322 1.00 0.00 O flip ATOM 327 ND2 ASN A 25 -6.214 -2.087 -3.800 1.00 0.00 N flip ATOM 0 H ASN A 25 -7.705 -4.334 -0.243 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.684 -2.435 -0.426 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.521 -3.415 -2.115 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.378 -1.950 -1.676 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.522 -3.025 -4.058 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.640 -1.544 -4.445 1.00 0.00 H new ATOM 334 N SER A 26 -8.520 -1.155 0.721 1.00 0.00 N ATOM 335 CA SER A 26 -9.076 -0.045 1.486 1.00 0.00 C ATOM 336 C SER A 26 -8.106 0.404 2.575 1.00 0.00 C ATOM 337 O SER A 26 -7.973 1.597 2.848 1.00 0.00 O ATOM 338 CB SER A 26 -10.412 -0.448 2.113 1.00 0.00 C ATOM 339 OG SER A 26 -10.252 -1.550 2.990 1.00 0.00 O ATOM 0 H SER A 26 -9.211 -1.833 0.399 1.00 0.00 H new ATOM 0 HA SER A 26 -9.240 0.788 0.803 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.831 0.397 2.659 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.123 -0.704 1.328 1.00 0.00 H new ATOM 0 HG SER A 26 -11.120 -1.787 3.379 1.00 0.00 H new ATOM 345 N GLN A 27 -7.431 -0.560 3.192 1.00 0.00 N ATOM 346 CA GLN A 27 -6.473 -0.265 4.251 1.00 0.00 C ATOM 347 C GLN A 27 -5.282 0.515 3.706 1.00 0.00 C ATOM 348 O GLN A 27 -5.065 1.672 4.068 1.00 0.00 O ATOM 349 CB GLN A 27 -5.993 -1.559 4.909 1.00 0.00 C ATOM 350 CG GLN A 27 -7.119 -2.408 5.476 1.00 0.00 C ATOM 351 CD GLN A 27 -6.613 -3.631 6.215 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.944 -4.764 5.864 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.806 -3.408 7.246 1.00 0.00 N ATOM 0 H GLN A 27 -7.530 -1.552 2.977 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.974 0.349 4.999 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.440 -2.146 4.176 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.296 -1.312 5.710 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.720 -1.802 6.154 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.775 -2.724 4.665 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.558 -2.452 7.502 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.434 -4.192 7.782 1.00 0.00 H new ATOM 362 N LEU A 28 -4.511 -0.125 2.834 1.00 0.00 N ATOM 363 CA LEU A 28 -3.340 0.509 2.238 1.00 0.00 C ATOM 364 C LEU A 28 -3.655 1.937 1.805 1.00 0.00 C ATOM 365 O LEU A 28 -2.786 2.809 1.830 1.00 0.00 O ATOM 366 CB LEU A 28 -2.851 -0.304 1.038 1.00 0.00 C ATOM 367 CG LEU A 28 -1.763 0.348 0.184 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.609 0.816 1.056 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.271 -0.620 -0.883 1.00 0.00 C ATOM 0 H LEU A 28 -4.676 -1.083 2.524 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.553 0.543 2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.475 -1.260 1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.706 -0.520 0.398 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.191 1.218 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.156 1.277 0.431 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.973 1.544 1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.181 -0.037 1.582 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.497 -0.139 -1.481 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.860 -1.510 -0.406 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.103 -0.905 -1.527 1.00 0.00 H new ATOM 381 N ILE A 29 -4.902 2.169 1.411 1.00 0.00 N ATOM 382 CA ILE A 29 -5.332 3.492 0.976 1.00 0.00 C ATOM 383 C ILE A 29 -5.357 4.473 2.143 1.00 0.00 C ATOM 384 O ILE A 29 -4.927 5.619 2.015 1.00 0.00 O ATOM 385 CB ILE A 29 -6.729 3.446 0.329 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.801 2.315 -0.699 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.055 4.782 -0.322 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.367 2.732 -2.087 1.00 0.00 C ATOM 0 H ILE A 29 -5.633 1.458 1.384 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.608 3.831 0.235 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.468 3.253 1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.173 1.489 -0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.824 1.940 -0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.045 4.734 -0.775 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.039 5.568 0.433 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.315 5.002 -1.091 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.444 1.881 -2.763 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.010 3.537 -2.443 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.334 3.079 -2.056 1.00 0.00 H new ATOM 400 N VAL A 30 -5.863 4.014 3.284 1.00 0.00 N ATOM 401 CA VAL A 30 -5.942 4.850 4.476 1.00 0.00 C ATOM 402 C VAL A 30 -4.552 5.166 5.018 1.00 0.00 C ATOM 403 O VAL A 30 -4.349 6.185 5.680 1.00 0.00 O ATOM 404 CB VAL A 30 -6.770 4.172 5.583 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.755 5.011 6.852 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.196 3.932 5.109 1.00 0.00 C ATOM 0 H VAL A 30 -6.224 3.068 3.408 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.434 5.777 4.181 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.319 3.206 5.810 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.345 4.516 7.623 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.728 5.127 7.200 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.180 5.993 6.644 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.768 3.452 5.903 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.660 4.885 4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.184 3.287 4.230 1.00 0.00 H new ATOM 416 N HIS A 31 -3.597 4.286 4.733 1.00 0.00 N ATOM 417 CA HIS A 31 -2.225 4.472 5.192 1.00 0.00 C ATOM 418 C HIS A 31 -1.462 5.407 4.258 1.00 0.00 C ATOM 419 O HIS A 31 -0.804 6.345 4.706 1.00 0.00 O ATOM 420 CB HIS A 31 -1.508 3.125 5.281 1.00 0.00 C ATOM 421 CG HIS A 31 -0.016 3.235 5.213 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.754 3.688 6.264 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.849 2.947 4.212 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.027 3.674 5.912 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.112 3.228 4.671 1.00 0.00 N ATOM 0 H HIS A 31 -3.748 3.438 4.187 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.257 4.924 6.183 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.786 2.636 6.215 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.854 2.484 4.470 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.593 2.567 3.234 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.857 3.976 6.533 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.975 3.111 4.141 1.00 0.00 H new ATOM 433 N GLN A 32 -1.556 5.144 2.958 1.00 0.00 N ATOM 434 CA GLN A 32 -0.873 5.961 1.962 1.00 0.00 C ATOM 435 C GLN A 32 -1.178 7.441 2.171 1.00 0.00 C ATOM 436 O GLN A 32 -0.392 8.306 1.786 1.00 0.00 O ATOM 437 CB GLN A 32 -1.288 5.537 0.553 1.00 0.00 C ATOM 438 CG GLN A 32 -0.583 4.282 0.063 1.00 0.00 C ATOM 439 CD GLN A 32 -0.476 4.225 -1.448 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.545 5.251 -2.126 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.306 3.023 -1.985 1.00 0.00 N ATOM 0 H GLN A 32 -2.098 4.372 2.570 1.00 0.00 H new ATOM 0 HA GLN A 32 0.200 5.810 2.078 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.365 5.369 0.535 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.081 6.354 -0.139 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.416 4.239 0.496 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.123 3.404 0.419 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.254 2.199 -1.386 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.227 2.923 -2.997 1.00 0.00 H new ATOM 450 N ARG A 33 -2.323 7.724 2.783 1.00 0.00 N ATOM 451 CA ARG A 33 -2.732 9.099 3.041 1.00 0.00 C ATOM 452 C ARG A 33 -1.722 9.807 3.940 1.00 0.00 C ATOM 453 O ARG A 33 -1.798 11.019 4.141 1.00 0.00 O ATOM 454 CB ARG A 33 -4.117 9.128 3.691 1.00 0.00 C ATOM 455 CG ARG A 33 -5.106 8.161 3.062 1.00 0.00 C ATOM 456 CD ARG A 33 -6.538 8.648 3.217 1.00 0.00 C ATOM 457 NE ARG A 33 -6.719 9.994 2.681 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.737 10.783 3.005 1.00 0.00 C ATOM 459 NH1 ARG A 33 -8.660 10.363 3.860 1.00 0.00 N ATOM 460 NH2 ARG A 33 -7.833 11.996 2.475 1.00 0.00 N ATOM 0 H ARG A 33 -2.984 7.019 3.109 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.774 9.624 2.087 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.017 8.893 4.751 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.519 10.139 3.625 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.875 8.040 2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.002 7.180 3.526 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.212 7.961 2.706 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.812 8.638 4.272 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.026 10.348 2.022 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.589 9.432 4.270 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.441 10.971 4.107 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.125 12.323 1.818 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.615 12.601 2.725 1.00 0.00 H new ATOM 474 N ILE A 34 -0.777 9.042 4.476 1.00 0.00 N ATOM 475 CA ILE A 34 0.248 9.596 5.352 1.00 0.00 C ATOM 476 C ILE A 34 1.440 10.105 4.549 1.00 0.00 C ATOM 477 O ILE A 34 2.146 11.019 4.977 1.00 0.00 O ATOM 478 CB ILE A 34 0.739 8.554 6.374 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.730 7.591 5.717 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.440 7.791 6.960 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.287 6.555 6.669 1.00 0.00 C ATOM 0 H ILE A 34 -0.700 8.037 4.319 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.210 10.429 5.886 1.00 0.00 H new ATOM 0 HB ILE A 34 1.250 9.074 7.185 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.236 7.083 4.889 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.555 8.164 5.293 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.077 7.058 7.681 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.113 8.488 7.459 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.976 7.279 6.161 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.982 5.907 6.135 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.810 7.054 7.485 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.471 5.957 7.074 1.00 0.00 H new ATOM 493 N HIS A 35 1.659 9.509 3.382 1.00 0.00 N ATOM 494 CA HIS A 35 2.765 9.903 2.517 1.00 0.00 C ATOM 495 C HIS A 35 2.412 11.157 1.721 1.00 0.00 C ATOM 496 O HIS A 35 3.151 12.142 1.733 1.00 0.00 O ATOM 497 CB HIS A 35 3.125 8.764 1.562 1.00 0.00 C ATOM 498 CG HIS A 35 3.638 7.541 2.257 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.812 7.522 2.980 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.128 6.289 2.338 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.002 6.311 3.474 1.00 0.00 C ATOM 502 NE2 HIS A 35 3.994 5.545 3.100 1.00 0.00 N ATOM 0 H HIS A 35 1.085 8.751 3.013 1.00 0.00 H new ATOM 0 HA HIS A 35 3.626 10.124 3.148 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.244 8.498 0.978 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.879 9.115 0.858 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.211 5.941 1.887 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.840 6.001 4.081 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.878 4.560 3.339 1.00 0.00 H new