USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 15 CYS SG : rot 130:sc= -0.251 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.509 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 148:sc= -1.21 (180deg=-2.92!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.0887 K(o=-4.7,f=-5.5) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.65 K(o=-4.7,f=-5.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0338) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -0.0213 X(o=-0.021,f=-0.021) USER MOD Single : A 25 HIS : no HD1:sc= -1.75 X(o=-1.7,f=-1.9) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.13) USER MOD Single : A 29 ASN : amide:sc= -0.171 K(o=-0.17,f=-1.6) USER MOD Single : A 36 THR OG1 : rot -57:sc= 0.544 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.806 -1.205 -1.509 1.00 0.00 N ATOM 136 CA TYR A 13 -7.492 -0.585 -1.639 1.00 0.00 C ATOM 137 C TYR A 13 -6.483 -1.247 -0.706 1.00 0.00 C ATOM 138 O TYR A 13 -6.833 -1.705 0.382 1.00 0.00 O ATOM 139 CB TYR A 13 -7.579 0.912 -1.337 1.00 0.00 C ATOM 140 CG TYR A 13 -8.832 1.566 -1.873 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.865 2.104 -3.153 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.983 1.647 -1.098 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.007 2.704 -3.647 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.130 2.244 -1.584 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.137 2.771 -2.859 1.00 0.00 C ATOM 146 OH TYR A 13 -12.278 3.367 -3.346 1.00 0.00 O ATOM 0 HA TYR A 13 -7.153 -0.722 -2.666 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.535 1.060 -0.258 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.708 1.411 -1.762 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.982 2.052 -3.773 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.981 1.236 -0.099 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.015 3.118 -4.644 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.016 2.298 -0.969 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.982 3.330 -2.666 1.00 0.00 H new ATOM 156 N LYS A 14 -5.228 -1.292 -1.139 1.00 0.00 N ATOM 157 CA LYS A 14 -4.165 -1.895 -0.343 1.00 0.00 C ATOM 158 C LYS A 14 -2.794 -1.538 -0.908 1.00 0.00 C ATOM 159 O LYS A 14 -2.527 -1.741 -2.093 1.00 0.00 O ATOM 160 CB LYS A 14 -4.331 -3.415 -0.301 1.00 0.00 C ATOM 161 CG LYS A 14 -3.590 -4.077 0.848 1.00 0.00 C ATOM 162 CD LYS A 14 -3.194 -5.504 0.508 1.00 0.00 C ATOM 163 CE LYS A 14 -2.483 -6.177 1.672 1.00 0.00 C ATOM 164 NZ LYS A 14 -3.416 -6.473 2.795 1.00 0.00 N ATOM 0 H LYS A 14 -4.922 -0.918 -2.037 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.235 -1.500 0.671 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.392 -3.654 -0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.977 -3.837 -1.242 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.698 -3.498 1.088 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.220 -4.075 1.737 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.083 -6.076 0.243 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.543 -5.504 -0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.022 -7.103 1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.679 -5.533 2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.927 -7.050 3.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.733 -5.582 3.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.240 -6.995 2.433 1.00 0.00 H new ATOM 178 N CYS A 15 -1.926 -1.007 -0.053 1.00 0.00 N ATOM 179 CA CYS A 15 -0.582 -0.623 -0.465 1.00 0.00 C ATOM 180 C CYS A 15 0.331 -1.843 -0.550 1.00 0.00 C ATOM 181 O CYS A 15 0.100 -2.850 0.119 1.00 0.00 O ATOM 182 CB CYS A 15 0.002 0.398 0.513 1.00 0.00 C ATOM 183 SG CYS A 15 1.763 0.773 0.233 1.00 0.00 S ATOM 0 H CYS A 15 -2.131 -0.833 0.931 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.648 -0.171 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.571 1.322 0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.122 0.024 1.529 1.00 0.00 H new ATOM 0 HG CYS A 15 1.930 2.061 0.188 1.00 0.00 H new ATOM 188 N SER A 16 1.367 -1.744 -1.375 1.00 0.00 N ATOM 189 CA SER A 16 2.313 -2.840 -1.550 1.00 0.00 C ATOM 190 C SER A 16 3.669 -2.489 -0.946 1.00 0.00 C ATOM 191 O SER A 16 4.342 -3.341 -0.368 1.00 0.00 O ATOM 192 CB SER A 16 2.474 -3.171 -3.035 1.00 0.00 C ATOM 193 OG SER A 16 3.074 -4.442 -3.212 1.00 0.00 O ATOM 0 H SER A 16 1.573 -0.916 -1.933 1.00 0.00 H new ATOM 0 HA SER A 16 1.919 -3.714 -1.031 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.499 -3.155 -3.522 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.084 -2.407 -3.517 1.00 0.00 H new ATOM 0 HG SER A 16 3.164 -4.631 -4.169 1.00 0.00 H new ATOM 199 N GLU A 17 4.063 -1.226 -1.084 1.00 0.00 N ATOM 200 CA GLU A 17 5.339 -0.762 -0.553 1.00 0.00 C ATOM 201 C GLU A 17 5.515 -1.198 0.899 1.00 0.00 C ATOM 202 O GLU A 17 6.427 -1.958 1.225 1.00 0.00 O ATOM 203 CB GLU A 17 5.435 0.762 -0.655 1.00 0.00 C ATOM 204 CG GLU A 17 5.552 1.270 -2.082 1.00 0.00 C ATOM 205 CD GLU A 17 6.847 0.847 -2.748 1.00 0.00 C ATOM 206 OE1 GLU A 17 6.932 -0.315 -3.198 1.00 0.00 O ATOM 207 OE2 GLU A 17 7.777 1.678 -2.819 1.00 0.00 O ATOM 0 H GLU A 17 3.517 -0.507 -1.559 1.00 0.00 H new ATOM 0 HA GLU A 17 6.135 -1.210 -1.148 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.553 1.205 -0.192 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.300 1.102 -0.085 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.710 0.899 -2.666 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.486 2.358 -2.083 1.00 0.00 H new ATOM 214 N CYS A 18 4.636 -0.710 1.767 1.00 0.00 N ATOM 215 CA CYS A 18 4.692 -1.046 3.185 1.00 0.00 C ATOM 216 C CYS A 18 3.711 -2.167 3.517 1.00 0.00 C ATOM 217 O CYS A 18 4.020 -3.064 4.300 1.00 0.00 O ATOM 218 CB CYS A 18 4.383 0.187 4.036 1.00 0.00 C ATOM 219 SG CYS A 18 2.693 0.834 3.821 1.00 0.00 S ATOM 0 H CYS A 18 3.875 -0.080 1.513 1.00 0.00 H new ATOM 0 HA CYS A 18 5.701 -1.391 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.534 -0.062 5.086 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.096 0.974 3.789 1.00 0.00 H new ATOM 0 HG CYS A 18 2.376 0.810 2.560 1.00 0.00 H new ATOM 224 N GLY A 19 2.527 -2.107 2.916 1.00 0.00 N ATOM 225 CA GLY A 19 1.519 -3.122 3.160 1.00 0.00 C ATOM 226 C GLY A 19 0.390 -2.618 4.039 1.00 0.00 C ATOM 227 O GLY A 19 -0.119 -3.349 4.888 1.00 0.00 O ATOM 0 H GLY A 19 2.248 -1.374 2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.111 -3.461 2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.985 -3.987 3.632 1.00 0.00 H new ATOM 231 N LYS A 20 -0.001 -1.365 3.836 1.00 0.00 N ATOM 232 CA LYS A 20 -1.076 -0.763 4.616 1.00 0.00 C ATOM 233 C LYS A 20 -2.346 -0.634 3.782 1.00 0.00 C ATOM 234 O LYS A 20 -2.316 -0.129 2.660 1.00 0.00 O ATOM 235 CB LYS A 20 -0.650 0.614 5.132 1.00 0.00 C ATOM 236 CG LYS A 20 -1.370 1.038 6.400 1.00 0.00 C ATOM 237 CD LYS A 20 -0.652 2.183 7.093 1.00 0.00 C ATOM 238 CE LYS A 20 0.510 1.683 7.938 1.00 0.00 C ATOM 239 NZ LYS A 20 1.719 1.410 7.113 1.00 0.00 N ATOM 0 H LYS A 20 0.411 -0.746 3.138 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.284 -1.414 5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.424 0.606 5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.833 1.356 4.355 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.389 1.340 6.157 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.443 0.189 7.079 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.284 2.888 6.347 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.355 2.726 7.725 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.750 2.424 8.700 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.214 0.773 8.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.573 1.603 7.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.718 0.414 6.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.712 2.023 6.273 1.00 0.00 H new ATOM 253 N ALA A 21 -3.463 -1.093 4.338 1.00 0.00 N ATOM 254 CA ALA A 21 -4.744 -1.026 3.647 1.00 0.00 C ATOM 255 C ALA A 21 -5.607 0.103 4.200 1.00 0.00 C ATOM 256 O ALA A 21 -5.519 0.445 5.379 1.00 0.00 O ATOM 257 CB ALA A 21 -5.475 -2.356 3.760 1.00 0.00 C ATOM 0 H ALA A 21 -3.506 -1.515 5.265 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.551 -0.819 2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.430 -2.291 3.239 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.869 -3.143 3.311 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.649 -2.587 4.811 1.00 0.00 H new ATOM 263 N PHE A 22 -6.442 0.678 3.341 1.00 0.00 N ATOM 264 CA PHE A 22 -7.320 1.771 3.743 1.00 0.00 C ATOM 265 C PHE A 22 -8.745 1.532 3.252 1.00 0.00 C ATOM 266 O PHE A 22 -8.959 0.915 2.208 1.00 0.00 O ATOM 267 CB PHE A 22 -6.797 3.101 3.197 1.00 0.00 C ATOM 268 CG PHE A 22 -5.417 3.446 3.680 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.234 4.079 4.899 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.304 3.138 2.915 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.965 4.398 5.345 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.033 3.455 3.356 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.864 4.085 4.573 1.00 0.00 C ATOM 0 H PHE A 22 -6.529 0.405 2.362 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.331 1.813 4.832 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.793 3.061 2.108 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.483 3.898 3.484 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.092 4.326 5.507 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.431 2.644 1.963 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.835 4.892 6.297 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.173 3.210 2.750 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.872 4.333 4.921 1.00 0.00 H new ATOM 283 N HIS A 23 -9.717 2.024 4.014 1.00 0.00 N ATOM 284 CA HIS A 23 -11.123 1.864 3.657 1.00 0.00 C ATOM 285 C HIS A 23 -11.509 2.817 2.530 1.00 0.00 C ATOM 286 O HIS A 23 -12.473 2.576 1.804 1.00 0.00 O ATOM 287 CB HIS A 23 -12.011 2.112 4.877 1.00 0.00 C ATOM 288 CG HIS A 23 -11.546 1.401 6.111 1.00 0.00 C ATOM 289 ND1 HIS A 23 -11.267 0.051 6.141 1.00 0.00 N ATOM 290 CD2 HIS A 23 -11.311 1.860 7.362 1.00 0.00 C ATOM 291 CE1 HIS A 23 -10.881 -0.290 7.358 1.00 0.00 C ATOM 292 NE2 HIS A 23 -10.899 0.790 8.118 1.00 0.00 N ATOM 0 H HIS A 23 -9.557 2.536 4.882 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.271 0.841 3.311 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.049 3.183 5.077 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -13.028 1.795 4.646 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.426 2.878 7.703 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.599 -1.283 7.677 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.648 0.824 9.106 1.00 0.00 H new ATOM 300 N ARG A 24 -10.751 3.899 2.391 1.00 0.00 N ATOM 301 CA ARG A 24 -11.015 4.889 1.354 1.00 0.00 C ATOM 302 C ARG A 24 -9.745 5.207 0.569 1.00 0.00 C ATOM 303 O ARG A 24 -8.636 5.092 1.091 1.00 0.00 O ATOM 304 CB ARG A 24 -11.579 6.169 1.972 1.00 0.00 C ATOM 305 CG ARG A 24 -12.793 5.935 2.856 1.00 0.00 C ATOM 306 CD ARG A 24 -13.419 7.247 3.303 1.00 0.00 C ATOM 307 NE ARG A 24 -12.545 7.990 4.207 1.00 0.00 N ATOM 308 CZ ARG A 24 -12.944 9.041 4.915 1.00 0.00 C ATOM 309 NH1 ARG A 24 -14.195 9.470 4.824 1.00 0.00 N ATOM 310 NH2 ARG A 24 -12.090 9.665 5.716 1.00 0.00 N ATOM 0 H ARG A 24 -9.949 4.113 2.984 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.751 4.471 0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.799 6.652 2.561 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.849 6.859 1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.531 5.345 2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.501 5.354 3.730 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.641 7.859 2.429 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.368 7.045 3.800 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.576 7.686 4.300 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.854 8.993 4.209 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.498 10.277 5.369 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.127 9.338 5.788 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.397 10.472 6.259 1.00 0.00 H new ATOM 324 N HIS A 25 -9.916 5.607 -0.687 1.00 0.00 N ATOM 325 CA HIS A 25 -8.784 5.942 -1.544 1.00 0.00 C ATOM 326 C HIS A 25 -8.052 7.173 -1.019 1.00 0.00 C ATOM 327 O HIS A 25 -6.829 7.166 -0.872 1.00 0.00 O ATOM 328 CB HIS A 25 -9.257 6.187 -2.977 1.00 0.00 C ATOM 329 CG HIS A 25 -8.139 6.444 -3.940 1.00 0.00 C ATOM 330 ND1 HIS A 25 -7.465 7.645 -4.007 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.578 5.646 -4.878 1.00 0.00 C ATOM 332 CE1 HIS A 25 -6.538 7.575 -4.946 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.585 6.373 -5.489 1.00 0.00 N ATOM 0 H HIS A 25 -10.827 5.707 -1.134 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.092 5.100 -1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.826 5.322 -3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.937 7.039 -2.986 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.858 4.628 -5.104 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.857 8.367 -5.222 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.982 6.038 -6.240 1.00 0.00 H new ATOM 341 N THR A 26 -8.807 8.231 -0.740 1.00 0.00 N ATOM 342 CA THR A 26 -8.230 9.470 -0.235 1.00 0.00 C ATOM 343 C THR A 26 -7.085 9.190 0.732 1.00 0.00 C ATOM 344 O THR A 26 -6.046 9.849 0.688 1.00 0.00 O ATOM 345 CB THR A 26 -9.289 10.333 0.478 1.00 0.00 C ATOM 346 OG1 THR A 26 -8.649 11.370 1.231 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.147 9.483 1.402 1.00 0.00 C ATOM 0 H THR A 26 -9.820 8.254 -0.855 1.00 0.00 H new ATOM 0 HA THR A 26 -7.848 10.015 -1.098 1.00 0.00 H new ATOM 0 HB THR A 26 -9.933 10.779 -0.280 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.328 11.915 1.680 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.887 10.114 1.894 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.655 8.713 0.821 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.515 9.011 2.154 1.00 0.00 H new ATOM 355 N HIS A 27 -7.282 8.207 1.605 1.00 0.00 N ATOM 356 CA HIS A 27 -6.264 7.838 2.583 1.00 0.00 C ATOM 357 C HIS A 27 -5.029 7.268 1.892 1.00 0.00 C ATOM 358 O HIS A 27 -3.924 7.792 2.041 1.00 0.00 O ATOM 359 CB HIS A 27 -6.825 6.818 3.574 1.00 0.00 C ATOM 360 CG HIS A 27 -7.609 7.436 4.690 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.253 6.695 5.658 1.00 0.00 N ATOM 362 CD2 HIS A 27 -7.850 8.734 4.990 1.00 0.00 C ATOM 363 CE1 HIS A 27 -8.858 7.509 6.504 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.628 8.753 6.121 1.00 0.00 N ATOM 0 H HIS A 27 -8.136 7.652 1.655 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.973 8.738 3.125 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.463 6.116 3.038 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.001 6.242 3.995 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.496 9.594 4.442 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.441 7.209 7.362 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.973 9.591 6.590 1.00 0.00 H new ATOM 372 N LEU A 28 -5.223 6.191 1.138 1.00 0.00 N ATOM 373 CA LEU A 28 -4.124 5.549 0.425 1.00 0.00 C ATOM 374 C LEU A 28 -3.335 6.568 -0.391 1.00 0.00 C ATOM 375 O LEU A 28 -2.106 6.599 -0.342 1.00 0.00 O ATOM 376 CB LEU A 28 -4.660 4.448 -0.492 1.00 0.00 C ATOM 377 CG LEU A 28 -3.629 3.759 -1.387 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.664 2.933 -0.551 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.321 2.887 -2.424 1.00 0.00 C ATOM 0 H LEU A 28 -6.130 5.744 1.005 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.455 5.106 1.162 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.140 3.689 0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.434 4.877 -1.128 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.059 4.527 -1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.938 2.450 -1.205 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.143 3.583 0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.218 2.173 -0.000 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.572 2.405 -3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.917 2.126 -1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.971 3.505 -3.044 1.00 0.00 H new ATOM 391 N ASN A 29 -4.051 7.401 -1.140 1.00 0.00 N ATOM 392 CA ASN A 29 -3.418 8.422 -1.965 1.00 0.00 C ATOM 393 C ASN A 29 -2.482 9.293 -1.132 1.00 0.00 C ATOM 394 O ASN A 29 -1.298 9.420 -1.441 1.00 0.00 O ATOM 395 CB ASN A 29 -4.480 9.295 -2.638 1.00 0.00 C ATOM 396 CG ASN A 29 -3.873 10.360 -3.530 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.689 10.307 -3.862 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.684 11.336 -3.922 1.00 0.00 N ATOM 0 H ASN A 29 -5.070 7.388 -1.192 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.830 7.919 -2.733 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.143 8.664 -3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.093 9.772 -1.873 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.332 12.081 -4.523 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.659 11.340 -3.623 1.00 0.00 H new ATOM 405 N GLU A 30 -3.023 9.888 -0.074 1.00 0.00 N ATOM 406 CA GLU A 30 -2.236 10.746 0.804 1.00 0.00 C ATOM 407 C GLU A 30 -1.199 9.933 1.574 1.00 0.00 C ATOM 408 O GLU A 30 -0.171 10.461 2.001 1.00 0.00 O ATOM 409 CB GLU A 30 -3.149 11.486 1.784 1.00 0.00 C ATOM 410 CG GLU A 30 -4.237 12.300 1.105 1.00 0.00 C ATOM 411 CD GLU A 30 -3.728 13.625 0.570 1.00 0.00 C ATOM 412 OE1 GLU A 30 -2.968 13.612 -0.421 1.00 0.00 O ATOM 413 OE2 GLU A 30 -4.090 14.674 1.143 1.00 0.00 O ATOM 0 H GLU A 30 -4.002 9.792 0.196 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.714 11.474 0.184 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.613 10.761 2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.543 12.149 2.402 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.661 11.720 0.285 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.043 12.485 1.815 1.00 0.00 H new ATOM 420 N HIS A 31 -1.476 8.645 1.747 1.00 0.00 N ATOM 421 CA HIS A 31 -0.568 7.757 2.465 1.00 0.00 C ATOM 422 C HIS A 31 0.750 7.603 1.712 1.00 0.00 C ATOM 423 O HIS A 31 1.826 7.671 2.306 1.00 0.00 O ATOM 424 CB HIS A 31 -1.216 6.387 2.669 1.00 0.00 C ATOM 425 CG HIS A 31 -0.226 5.274 2.824 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.500 5.066 3.978 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.156 4.303 1.961 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.286 4.017 3.818 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.097 3.535 2.603 1.00 0.00 N ATOM 0 H HIS A 31 -2.322 8.192 1.400 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.360 8.200 3.439 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.852 6.423 3.554 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.864 6.170 1.820 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.211 4.159 0.955 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.968 3.620 4.556 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.572 2.725 2.206 1.00 0.00 H new ATOM 437 N ARG A 32 0.657 7.394 0.403 1.00 0.00 N ATOM 438 CA ARG A 32 1.841 7.229 -0.430 1.00 0.00 C ATOM 439 C ARG A 32 2.828 8.370 -0.205 1.00 0.00 C ATOM 440 O ARG A 32 4.005 8.265 -0.552 1.00 0.00 O ATOM 441 CB ARG A 32 1.447 7.165 -1.907 1.00 0.00 C ATOM 442 CG ARG A 32 0.780 5.858 -2.303 1.00 0.00 C ATOM 443 CD ARG A 32 0.133 5.957 -3.676 1.00 0.00 C ATOM 444 NE ARG A 32 1.092 6.344 -4.707 1.00 0.00 N ATOM 445 CZ ARG A 32 0.745 6.700 -5.938 1.00 0.00 C ATOM 446 NH1 ARG A 32 -0.534 6.720 -6.290 1.00 0.00 N ATOM 447 NH2 ARG A 32 1.676 7.039 -6.820 1.00 0.00 N ATOM 0 H ARG A 32 -0.226 7.335 -0.103 1.00 0.00 H new ATOM 0 HA ARG A 32 2.324 6.293 -0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.771 7.990 -2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.338 7.308 -2.519 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.519 5.057 -2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.025 5.594 -1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.312 4.997 -3.937 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.677 6.685 -3.643 1.00 0.00 H new ATOM 0 HE ARG A 32 2.084 6.341 -4.468 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.253 6.462 -5.614 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.798 6.994 -7.236 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.660 7.026 -6.553 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.408 7.312 -7.765 1.00 0.00 H new ATOM 461 N ARG A 33 2.341 9.461 0.377 1.00 0.00 N ATOM 462 CA ARG A 33 3.179 10.623 0.647 1.00 0.00 C ATOM 463 C ARG A 33 4.493 10.205 1.302 1.00 0.00 C ATOM 464 O ARG A 33 5.551 10.760 1.003 1.00 0.00 O ATOM 465 CB ARG A 33 2.440 11.614 1.548 1.00 0.00 C ATOM 466 CG ARG A 33 1.381 12.426 0.821 1.00 0.00 C ATOM 467 CD ARG A 33 2.007 13.396 -0.169 1.00 0.00 C ATOM 468 NE ARG A 33 2.867 14.374 0.492 1.00 0.00 N ATOM 469 CZ ARG A 33 3.262 15.508 -0.076 1.00 0.00 C ATOM 470 NH1 ARG A 33 2.875 15.806 -1.308 1.00 0.00 N ATOM 471 NH2 ARG A 33 4.045 16.347 0.590 1.00 0.00 N ATOM 0 H ARG A 33 1.370 9.564 0.671 1.00 0.00 H new ATOM 0 HA ARG A 33 3.404 11.106 -0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.969 11.068 2.365 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.164 12.295 1.995 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.703 11.754 0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.783 12.979 1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.589 12.839 -0.903 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.219 13.916 -0.714 1.00 0.00 H new ATOM 0 HE ARG A 33 3.182 14.175 1.442 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.272 15.164 -1.823 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.180 16.677 -1.742 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.344 16.121 1.539 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.348 17.218 0.153 1.00 0.00 H new ATOM 485 N ILE A 34 4.416 9.226 2.197 1.00 0.00 N ATOM 486 CA ILE A 34 5.599 8.734 2.893 1.00 0.00 C ATOM 487 C ILE A 34 6.509 7.956 1.949 1.00 0.00 C ATOM 488 O ILE A 34 7.717 7.865 2.169 1.00 0.00 O ATOM 489 CB ILE A 34 5.217 7.830 4.081 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.552 6.547 3.580 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.296 8.573 5.037 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.721 5.373 4.519 1.00 0.00 C ATOM 0 H ILE A 34 3.548 8.758 2.457 1.00 0.00 H new ATOM 0 HA ILE A 34 6.131 9.608 3.268 1.00 0.00 H new ATOM 0 HB ILE A 34 6.125 7.559 4.620 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.488 6.733 3.431 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.969 6.287 2.607 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.035 7.921 5.871 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.803 9.461 5.415 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.389 8.870 4.511 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.224 4.498 4.100 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.782 5.161 4.649 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.278 5.613 5.486 1.00 0.00 H new ATOM 504 N HIS A 35 5.921 7.397 0.896 1.00 0.00 N ATOM 505 CA HIS A 35 6.680 6.629 -0.085 1.00 0.00 C ATOM 506 C HIS A 35 7.271 7.544 -1.153 1.00 0.00 C ATOM 507 O HIS A 35 8.361 7.292 -1.668 1.00 0.00 O ATOM 508 CB HIS A 35 5.787 5.573 -0.738 1.00 0.00 C ATOM 509 CG HIS A 35 5.404 4.458 0.186 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.307 3.818 1.009 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.206 3.871 0.416 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.681 2.885 1.704 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.405 2.897 1.363 1.00 0.00 N ATOM 0 H HIS A 35 4.922 7.461 0.700 1.00 0.00 H new ATOM 0 HA HIS A 35 7.499 6.131 0.434 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.882 6.054 -1.109 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.304 5.156 -1.602 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.268 4.122 -0.057 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.135 2.225 2.428 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.684 2.282 1.742 1.00 0.00 H new ATOM 521 N THR A 36 6.544 8.607 -1.483 1.00 0.00 N ATOM 522 CA THR A 36 6.994 9.558 -2.491 1.00 0.00 C ATOM 523 C THR A 36 8.266 10.271 -2.045 1.00 0.00 C ATOM 524 O THR A 36 8.325 10.828 -0.950 1.00 0.00 O ATOM 525 CB THR A 36 5.910 10.609 -2.797 1.00 0.00 C ATOM 526 OG1 THR A 36 5.922 11.630 -1.793 1.00 0.00 O ATOM 527 CG2 THR A 36 4.534 9.964 -2.856 1.00 0.00 C ATOM 0 H THR A 36 5.640 8.831 -1.066 1.00 0.00 H new ATOM 0 HA THR A 36 7.199 8.986 -3.396 1.00 0.00 H new ATOM 0 HB THR A 36 6.127 11.053 -3.768 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.789 11.223 -0.911 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.784 10.725 -3.073 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.520 9.207 -3.640 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.310 9.497 -1.897 1.00 0.00 H new