USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 211 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 353 CYS SG : rot -163:sc= -0.79 USER MOD Set 1.2: A 358 CYS SG : rot 120:sc= -0.0616 USER MOD Set 1.3: A 371 HIS : no HE2:sc= -0.269 K(o=-0.86,f=-2.3) USER MOD Set 1.4: A 375 HIS : no HD1:sc= 0.256 K(o=-0.86,f=-3.4) USER MOD Single : A 349 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 354 THR OG1 : rot 130:sc= -0.313 USER MOD Single : A 363 SER OG : rot 180:sc= 0 USER MOD Single : A 365 SER OG : rot 180:sc= 0 USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD Single : A 374 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 349 10.341 2.584 1.879 1.00 0.00 N ATOM 103 CA LYS A 349 9.156 1.958 1.303 1.00 0.00 C ATOM 104 C LYS A 349 8.573 2.820 0.188 1.00 0.00 C ATOM 105 O LYS A 349 7.768 3.721 0.424 1.00 0.00 O ATOM 106 CB LYS A 349 8.101 1.723 2.386 1.00 0.00 C ATOM 107 CG LYS A 349 8.627 0.968 3.594 1.00 0.00 C ATOM 108 CD LYS A 349 7.631 0.988 4.741 1.00 0.00 C ATOM 109 CE LYS A 349 8.177 0.271 5.967 1.00 0.00 C ATOM 110 NZ LYS A 349 8.073 -1.209 5.835 1.00 0.00 N ATOM 0 HA LYS A 349 9.452 0.999 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.707 2.685 2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.268 1.167 1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 349 8.841 -0.064 3.315 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.568 1.412 3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.392 2.020 4.998 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.701 0.514 4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 349 9.220 0.550 6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 349 7.630 0.596 6.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 8.455 -1.661 6.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 7.075 -1.478 5.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 8.616 -1.523 5.005 1.00 0.00 H new ATOM 124 N PRO A 350 8.986 2.538 -1.057 1.00 0.00 N ATOM 125 CA PRO A 350 8.515 3.276 -2.233 1.00 0.00 C ATOM 126 C PRO A 350 7.051 2.989 -2.548 1.00 0.00 C ATOM 127 O PRO A 350 6.340 3.845 -3.075 1.00 0.00 O ATOM 128 CB PRO A 350 9.415 2.760 -3.358 1.00 0.00 C ATOM 129 CG PRO A 350 9.844 1.406 -2.910 1.00 0.00 C ATOM 130 CD PRO A 350 9.944 1.478 -1.412 1.00 0.00 C ATOM 0 HA PRO A 350 8.568 4.355 -2.087 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.877 2.712 -4.305 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.272 3.416 -3.512 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.124 0.647 -3.217 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.802 1.134 -3.352 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.683 0.528 -0.946 1.00 0.00 H new ATOM 0 HD3 PRO A 350 10.955 1.725 -1.088 1.00 0.00 H new ATOM 138 N PHE A 351 6.606 1.780 -2.223 1.00 0.00 N ATOM 139 CA PHE A 351 5.225 1.381 -2.473 1.00 0.00 C ATOM 140 C PHE A 351 4.278 2.046 -1.478 1.00 0.00 C ATOM 141 O PHE A 351 4.085 1.557 -0.366 1.00 0.00 O ATOM 142 CB PHE A 351 5.089 -0.141 -2.384 1.00 0.00 C ATOM 143 CG PHE A 351 5.943 -0.878 -3.376 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.508 -1.070 -4.677 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.180 -1.379 -3.006 1.00 0.00 C ATOM 146 CE1 PHE A 351 6.291 -1.748 -5.592 1.00 0.00 C ATOM 147 CE2 PHE A 351 7.969 -2.057 -3.917 1.00 0.00 C ATOM 148 CZ PHE A 351 7.523 -2.243 -5.211 1.00 0.00 C ATOM 0 H PHE A 351 7.181 1.059 -1.786 1.00 0.00 H new ATOM 0 HA PHE A 351 4.955 1.706 -3.478 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.355 -0.463 -1.377 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.046 -0.414 -2.541 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.545 -0.685 -4.980 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.532 -1.239 -1.995 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.940 -1.891 -6.603 1.00 0.00 H new ATOM 0 HE2 PHE A 351 8.933 -2.441 -3.617 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.136 -2.774 -5.924 1.00 0.00 H new ATOM 158 N ALA A 352 3.692 3.166 -1.888 1.00 0.00 N ATOM 159 CA ALA A 352 2.764 3.899 -1.035 1.00 0.00 C ATOM 160 C ALA A 352 1.321 3.672 -1.472 1.00 0.00 C ATOM 161 O ALA A 352 1.008 3.712 -2.662 1.00 0.00 O ATOM 162 CB ALA A 352 3.095 5.384 -1.049 1.00 0.00 C ATOM 0 H ALA A 352 3.843 3.586 -2.805 1.00 0.00 H new ATOM 0 HA ALA A 352 2.871 3.524 -0.017 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.394 5.919 -0.408 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.110 5.534 -0.682 1.00 0.00 H new ATOM 0 HB3 ALA A 352 3.018 5.764 -2.068 1.00 0.00 H new ATOM 168 N CYS A 353 0.444 3.434 -0.502 1.00 0.00 N ATOM 169 CA CYS A 353 -0.966 3.200 -0.786 1.00 0.00 C ATOM 170 C CYS A 353 -1.536 4.309 -1.666 1.00 0.00 C ATOM 171 O CYS A 353 -1.076 5.451 -1.622 1.00 0.00 O ATOM 172 CB CYS A 353 -1.762 3.109 0.518 1.00 0.00 C ATOM 173 SG CYS A 353 -3.557 2.909 0.280 1.00 0.00 S ATOM 0 H CYS A 353 0.686 3.398 0.488 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.050 2.255 -1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.388 2.268 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.582 4.010 1.105 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.176 3.190 1.388 1.00 0.00 H new ATOM 178 N THR A 354 -2.540 3.965 -2.466 1.00 0.00 N ATOM 179 CA THR A 354 -3.172 4.930 -3.357 1.00 0.00 C ATOM 180 C THR A 354 -4.421 5.530 -2.721 1.00 0.00 C ATOM 181 O THR A 354 -4.771 6.681 -2.985 1.00 0.00 O ATOM 182 CB THR A 354 -3.555 4.285 -4.703 1.00 0.00 C ATOM 183 OG1 THR A 354 -4.531 3.258 -4.494 1.00 0.00 O ATOM 184 CG2 THR A 354 -2.331 3.697 -5.389 1.00 0.00 C ATOM 0 H THR A 354 -2.933 3.025 -2.515 1.00 0.00 H new ATOM 0 HA THR A 354 -2.443 5.720 -3.535 1.00 0.00 H new ATOM 0 HB THR A 354 -3.975 5.059 -5.345 1.00 0.00 H new ATOM 0 HG1 THR A 354 -5.282 3.391 -5.109 1.00 0.00 H new ATOM 0 HG21 THR A 354 -2.626 3.247 -6.337 1.00 0.00 H new ATOM 0 HG22 THR A 354 -1.603 4.487 -5.573 1.00 0.00 H new ATOM 0 HG23 THR A 354 -1.886 2.935 -4.749 1.00 0.00 H new ATOM 192 N TRP A 355 -5.087 4.746 -1.882 1.00 0.00 N ATOM 193 CA TRP A 355 -6.297 5.201 -1.207 1.00 0.00 C ATOM 194 C TRP A 355 -6.104 6.598 -0.628 1.00 0.00 C ATOM 195 O TRP A 355 -5.048 6.933 -0.091 1.00 0.00 O ATOM 196 CB TRP A 355 -6.685 4.224 -0.096 1.00 0.00 C ATOM 197 CG TRP A 355 -7.960 4.592 0.600 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.093 5.400 1.693 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.281 4.165 0.251 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.418 5.500 2.045 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.167 4.752 1.176 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.803 3.345 -0.753 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.543 4.543 1.124 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.168 3.138 -0.803 1.00 0.00 C ATOM 205 CH2 TRP A 355 -12.026 3.736 0.130 1.00 0.00 C ATOM 0 H TRP A 355 -4.810 3.792 -1.652 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.100 5.240 -1.943 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.786 3.225 -0.520 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.879 4.180 0.637 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.277 5.888 2.205 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.784 6.043 2.827 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.150 2.881 -1.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.206 5.002 1.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.581 2.505 -1.574 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.089 3.556 0.063 1.00 0.00 H new ATOM 216 N PRO A 356 -7.147 7.435 -0.738 1.00 0.00 N ATOM 217 CA PRO A 356 -7.116 8.810 -0.229 1.00 0.00 C ATOM 218 C PRO A 356 -7.107 8.864 1.295 1.00 0.00 C ATOM 219 O PRO A 356 -7.880 8.172 1.955 1.00 0.00 O ATOM 220 CB PRO A 356 -8.407 9.420 -0.778 1.00 0.00 C ATOM 221 CG PRO A 356 -9.318 8.260 -0.982 1.00 0.00 C ATOM 222 CD PRO A 356 -8.437 7.103 -1.366 1.00 0.00 C ATOM 0 HA PRO A 356 -6.214 9.339 -0.537 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.833 10.140 -0.079 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.227 9.951 -1.713 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.878 8.039 -0.073 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -10.048 8.470 -1.763 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.832 6.157 -0.997 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.345 7.009 -2.448 1.00 0.00 H new ATOM 230 N GLY A 357 -6.226 9.692 1.848 1.00 0.00 N ATOM 231 CA GLY A 357 -6.133 9.821 3.290 1.00 0.00 C ATOM 232 C GLY A 357 -5.168 8.825 3.901 1.00 0.00 C ATOM 233 O GLY A 357 -4.449 9.145 4.848 1.00 0.00 O ATOM 0 H GLY A 357 -5.575 10.276 1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.814 10.832 3.541 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.121 9.681 3.729 1.00 0.00 H new ATOM 237 N CYS A 358 -5.153 7.611 3.361 1.00 0.00 N ATOM 238 CA CYS A 358 -4.272 6.562 3.859 1.00 0.00 C ATOM 239 C CYS A 358 -2.808 6.932 3.638 1.00 0.00 C ATOM 240 O CYS A 358 -2.475 7.666 2.709 1.00 0.00 O ATOM 241 CB CYS A 358 -4.584 5.233 3.168 1.00 0.00 C ATOM 242 SG CYS A 358 -3.643 3.816 3.821 1.00 0.00 S ATOM 0 H CYS A 358 -5.742 7.329 2.577 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.444 6.455 4.930 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.649 5.025 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.377 5.333 2.102 1.00 0.00 H new ATOM 0 HG CYS A 358 -4.468 2.923 4.283 1.00 0.00 H new ATOM 247 N GLY A 359 -1.936 6.416 4.501 1.00 0.00 N ATOM 248 CA GLY A 359 -0.519 6.703 4.383 1.00 0.00 C ATOM 249 C GLY A 359 0.345 5.498 4.700 1.00 0.00 C ATOM 250 O GLY A 359 1.354 5.615 5.395 1.00 0.00 O ATOM 0 H GLY A 359 -2.187 5.805 5.278 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.304 7.044 3.370 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.259 7.520 5.057 1.00 0.00 H new ATOM 254 N TRP A 360 -0.054 4.337 4.192 1.00 0.00 N ATOM 255 CA TRP A 360 0.691 3.105 4.427 1.00 0.00 C ATOM 256 C TRP A 360 1.642 2.815 3.271 1.00 0.00 C ATOM 257 O TRP A 360 1.240 2.822 2.108 1.00 0.00 O ATOM 258 CB TRP A 360 -0.272 1.932 4.618 1.00 0.00 C ATOM 259 CG TRP A 360 -0.673 1.719 6.047 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.818 2.153 6.650 1.00 0.00 C ATOM 261 CD2 TRP A 360 0.072 1.021 7.051 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.830 1.766 7.969 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.682 1.070 8.239 1.00 0.00 C ATOM 264 CE3 TRP A 360 1.302 0.357 7.061 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.245 0.482 9.423 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.735 -0.226 8.236 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.963 -0.162 9.404 1.00 0.00 C ATOM 0 H TRP A 360 -0.888 4.223 3.616 1.00 0.00 H new ATOM 0 HA TRP A 360 1.281 3.234 5.334 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.166 2.104 4.019 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.195 1.023 4.240 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.599 2.717 6.163 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.574 1.965 8.638 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.903 0.301 6.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -0.838 0.532 10.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 2.685 -0.740 8.255 1.00 0.00 H new ATOM 0 HH2 TRP A 360 1.328 -0.630 10.306 1.00 0.00 H new ATOM 278 N ARG A 361 2.904 2.560 3.599 1.00 0.00 N ATOM 279 CA ARG A 361 3.913 2.269 2.587 1.00 0.00 C ATOM 280 C ARG A 361 4.542 0.899 2.826 1.00 0.00 C ATOM 281 O ARG A 361 4.460 0.350 3.924 1.00 0.00 O ATOM 282 CB ARG A 361 4.997 3.348 2.591 1.00 0.00 C ATOM 283 CG ARG A 361 4.472 4.740 2.281 1.00 0.00 C ATOM 284 CD ARG A 361 5.525 5.592 1.591 1.00 0.00 C ATOM 285 NE ARG A 361 5.360 7.013 1.885 1.00 0.00 N ATOM 286 CZ ARG A 361 6.098 7.969 1.333 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.047 7.658 0.461 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.888 9.239 1.652 1.00 0.00 N ATOM 0 H ARG A 361 3.253 2.549 4.558 1.00 0.00 H new ATOM 0 HA ARG A 361 3.423 2.261 1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.481 3.361 3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.761 3.086 1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.590 4.664 1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 361 4.158 5.226 3.205 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.517 5.269 1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.468 5.436 0.514 1.00 0.00 H new ATOM 0 HE ARG A 361 4.638 7.286 2.551 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.212 6.682 0.213 1.00 0.00 H new ATOM 0 HH12 ARG A 361 7.612 8.394 0.038 1.00 0.00 H new ATOM 0 HH21 ARG A 361 5.159 9.483 2.322 1.00 0.00 H new ATOM 0 HH22 ARG A 361 6.456 9.972 1.227 1.00 0.00 H new ATOM 302 N PHE A 362 5.170 0.354 1.789 1.00 0.00 N ATOM 303 CA PHE A 362 5.812 -0.952 1.885 1.00 0.00 C ATOM 304 C PHE A 362 7.067 -1.005 1.019 1.00 0.00 C ATOM 305 O PHE A 362 7.178 -0.291 0.023 1.00 0.00 O ATOM 306 CB PHE A 362 4.839 -2.054 1.461 1.00 0.00 C ATOM 307 CG PHE A 362 3.480 -1.929 2.089 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.568 -0.998 1.616 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.114 -2.740 3.150 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.317 -0.880 2.192 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.865 -2.627 3.730 1.00 0.00 C ATOM 312 CZ PHE A 362 0.965 -1.696 3.249 1.00 0.00 C ATOM 0 H PHE A 362 5.248 0.796 0.873 1.00 0.00 H new ATOM 0 HA PHE A 362 6.101 -1.112 2.924 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.732 -2.036 0.376 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.264 -3.023 1.723 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.838 -0.358 0.789 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.814 -3.470 3.529 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.615 -0.150 1.816 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.593 -3.265 4.558 1.00 0.00 H new ATOM 0 HZ PHE A 362 -0.013 -1.606 3.699 1.00 0.00 H new ATOM 322 N SER A 363 8.011 -1.857 1.408 1.00 0.00 N ATOM 323 CA SER A 363 9.261 -2.001 0.671 1.00 0.00 C ATOM 324 C SER A 363 9.059 -2.854 -0.578 1.00 0.00 C ATOM 325 O SER A 363 9.750 -2.676 -1.582 1.00 0.00 O ATOM 326 CB SER A 363 10.334 -2.629 1.563 1.00 0.00 C ATOM 327 OG SER A 363 11.561 -2.762 0.868 1.00 0.00 O ATOM 0 H SER A 363 7.934 -2.457 2.229 1.00 0.00 H new ATOM 0 HA SER A 363 9.590 -1.008 0.363 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.480 -2.013 2.450 1.00 0.00 H new ATOM 0 HB3 SER A 363 9.999 -3.608 1.906 1.00 0.00 H new ATOM 0 HG SER A 363 12.230 -3.164 1.460 1.00 0.00 H new ATOM 333 N ARG A 364 8.109 -3.780 -0.508 1.00 0.00 N ATOM 334 CA ARG A 364 7.817 -4.662 -1.631 1.00 0.00 C ATOM 335 C ARG A 364 6.440 -4.359 -2.216 1.00 0.00 C ATOM 336 O ARG A 364 5.632 -3.664 -1.601 1.00 0.00 O ATOM 337 CB ARG A 364 7.884 -6.125 -1.190 1.00 0.00 C ATOM 338 CG ARG A 364 9.288 -6.593 -0.845 1.00 0.00 C ATOM 339 CD ARG A 364 9.605 -6.368 0.625 1.00 0.00 C ATOM 340 NE ARG A 364 11.031 -6.144 0.850 1.00 0.00 N ATOM 341 CZ ARG A 364 11.632 -6.352 2.016 1.00 0.00 C ATOM 342 NH1 ARG A 364 10.935 -6.787 3.057 1.00 0.00 N ATOM 343 NH2 ARG A 364 12.933 -6.126 2.143 1.00 0.00 N ATOM 0 H ARG A 364 7.528 -3.939 0.315 1.00 0.00 H new ATOM 0 HA ARG A 364 8.568 -4.488 -2.402 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.240 -6.264 -0.321 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.486 -6.754 -1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 364 9.388 -7.652 -1.082 1.00 0.00 H new ATOM 0 HG3 ARG A 364 10.012 -6.059 -1.460 1.00 0.00 H new ATOM 0 HD2 ARG A 364 9.041 -5.509 0.990 1.00 0.00 H new ATOM 0 HD3 ARG A 364 9.278 -7.233 1.203 1.00 0.00 H new ATOM 0 HE ARG A 364 11.596 -5.810 0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 364 9.935 -6.963 2.963 1.00 0.00 H new ATOM 0 HH12 ARG A 364 11.399 -6.946 3.951 1.00 0.00 H new ATOM 0 HH21 ARG A 364 13.473 -5.792 1.345 1.00 0.00 H new ATOM 0 HH22 ARG A 364 13.393 -6.286 3.039 1.00 0.00 H new ATOM 357 N SER A 365 6.181 -4.885 -3.409 1.00 0.00 N ATOM 358 CA SER A 365 4.905 -4.667 -4.080 1.00 0.00 C ATOM 359 C SER A 365 3.798 -5.485 -3.421 1.00 0.00 C ATOM 360 O SER A 365 2.718 -4.970 -3.132 1.00 0.00 O ATOM 361 CB SER A 365 5.013 -5.035 -5.561 1.00 0.00 C ATOM 362 OG SER A 365 3.797 -4.776 -6.241 1.00 0.00 O ATOM 0 H SER A 365 6.838 -5.465 -3.931 1.00 0.00 H new ATOM 0 HA SER A 365 4.654 -3.610 -3.993 1.00 0.00 H new ATOM 0 HB2 SER A 365 5.820 -4.466 -6.023 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.271 -6.090 -5.659 1.00 0.00 H new ATOM 0 HG SER A 365 3.893 -5.018 -7.186 1.00 0.00 H new ATOM 368 N ASP A 366 4.077 -6.762 -3.185 1.00 0.00 N ATOM 369 CA ASP A 366 3.106 -7.653 -2.559 1.00 0.00 C ATOM 370 C ASP A 366 2.650 -7.100 -1.212 1.00 0.00 C ATOM 371 O ASP A 366 1.456 -7.064 -0.919 1.00 0.00 O ATOM 372 CB ASP A 366 3.708 -9.047 -2.374 1.00 0.00 C ATOM 373 CG ASP A 366 2.652 -10.101 -2.100 1.00 0.00 C ATOM 374 OD1 ASP A 366 1.809 -10.341 -2.989 1.00 0.00 O ATOM 375 OD2 ASP A 366 2.669 -10.686 -0.996 1.00 0.00 O ATOM 0 H ASP A 366 4.967 -7.204 -3.417 1.00 0.00 H new ATOM 0 HA ASP A 366 2.238 -7.724 -3.215 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.267 -9.320 -3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 366 4.419 -9.026 -1.548 1.00 0.00 H new ATOM 380 N GLU A 367 3.610 -6.670 -0.399 1.00 0.00 N ATOM 381 CA GLU A 367 3.306 -6.121 0.917 1.00 0.00 C ATOM 382 C GLU A 367 2.296 -4.981 0.810 1.00 0.00 C ATOM 383 O GLU A 367 1.491 -4.763 1.717 1.00 0.00 O ATOM 384 CB GLU A 367 4.584 -5.622 1.594 1.00 0.00 C ATOM 385 CG GLU A 367 5.621 -6.711 1.812 1.00 0.00 C ATOM 386 CD GLU A 367 5.411 -7.466 3.110 1.00 0.00 C ATOM 387 OE1 GLU A 367 4.623 -8.435 3.112 1.00 0.00 O ATOM 388 OE2 GLU A 367 6.035 -7.088 4.124 1.00 0.00 O ATOM 0 H GLU A 367 4.604 -6.691 -0.628 1.00 0.00 H new ATOM 0 HA GLU A 367 2.870 -6.916 1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.022 -4.831 0.986 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.327 -5.179 2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.586 -7.412 0.978 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.616 -6.265 1.812 1.00 0.00 H new ATOM 395 N LEU A 368 2.345 -4.258 -0.302 1.00 0.00 N ATOM 396 CA LEU A 368 1.436 -3.140 -0.529 1.00 0.00 C ATOM 397 C LEU A 368 0.103 -3.626 -1.089 1.00 0.00 C ATOM 398 O LEU A 368 -0.962 -3.187 -0.655 1.00 0.00 O ATOM 399 CB LEU A 368 2.067 -2.130 -1.489 1.00 0.00 C ATOM 400 CG LEU A 368 1.096 -1.211 -2.231 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.546 -0.147 -1.293 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.779 -0.568 -3.428 1.00 0.00 C ATOM 0 H LEU A 368 3.005 -4.426 -1.062 1.00 0.00 H new ATOM 0 HA LEU A 368 1.251 -2.655 0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.764 -1.510 -0.925 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.653 -2.678 -2.227 1.00 0.00 H new ATOM 0 HG LEU A 368 0.262 -1.812 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.143 0.498 -1.838 1.00 0.00 H new ATOM 0 HD12 LEU A 368 0.019 -0.626 -0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.368 0.451 -0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 368 1.073 0.083 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.632 0.020 -3.088 1.00 0.00 H new ATOM 0 HD23 LEU A 368 2.123 -1.345 -4.111 1.00 0.00 H new ATOM 414 N SER A 369 0.170 -4.539 -2.053 1.00 0.00 N ATOM 415 CA SER A 369 -1.031 -5.085 -2.674 1.00 0.00 C ATOM 416 C SER A 369 -1.939 -5.725 -1.629 1.00 0.00 C ATOM 417 O SER A 369 -3.147 -5.488 -1.611 1.00 0.00 O ATOM 418 CB SER A 369 -0.656 -6.115 -3.741 1.00 0.00 C ATOM 419 OG SER A 369 -1.732 -6.337 -4.636 1.00 0.00 O ATOM 0 H SER A 369 1.043 -4.916 -2.421 1.00 0.00 H new ATOM 0 HA SER A 369 -1.572 -4.265 -3.146 1.00 0.00 H new ATOM 0 HB2 SER A 369 0.216 -5.768 -4.295 1.00 0.00 H new ATOM 0 HB3 SER A 369 -0.377 -7.054 -3.263 1.00 0.00 H new ATOM 0 HG SER A 369 -1.467 -6.998 -5.309 1.00 0.00 H new ATOM 425 N ARG A 370 -1.348 -6.539 -0.760 1.00 0.00 N ATOM 426 CA ARG A 370 -2.103 -7.216 0.288 1.00 0.00 C ATOM 427 C ARG A 370 -2.827 -6.207 1.175 1.00 0.00 C ATOM 428 O ARG A 370 -3.917 -6.477 1.679 1.00 0.00 O ATOM 429 CB ARG A 370 -1.172 -8.082 1.138 1.00 0.00 C ATOM 430 CG ARG A 370 -0.165 -7.282 1.948 1.00 0.00 C ATOM 431 CD ARG A 370 0.699 -8.186 2.812 1.00 0.00 C ATOM 432 NE ARG A 370 1.271 -7.472 3.951 1.00 0.00 N ATOM 433 CZ ARG A 370 2.050 -8.044 4.862 1.00 0.00 C ATOM 434 NH1 ARG A 370 2.348 -9.332 4.768 1.00 0.00 N ATOM 435 NH2 ARG A 370 2.532 -7.327 5.869 1.00 0.00 N ATOM 0 H ARG A 370 -0.349 -6.746 -0.761 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.847 -7.854 -0.189 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.772 -8.687 1.817 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.635 -8.771 0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.469 -6.706 1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.691 -6.567 2.580 1.00 0.00 H new ATOM 0 HD2 ARG A 370 0.101 -9.023 3.172 1.00 0.00 H new ATOM 0 HD3 ARG A 370 1.502 -8.606 2.207 1.00 0.00 H new ATOM 0 HE ARG A 370 1.060 -6.479 4.052 1.00 0.00 H new ATOM 0 HH11 ARG A 370 1.979 -9.886 3.995 1.00 0.00 H new ATOM 0 HH12 ARG A 370 2.946 -9.769 5.469 1.00 0.00 H new ATOM 0 HH21 ARG A 370 2.304 -6.336 5.944 1.00 0.00 H new ATOM 0 HH22 ARG A 370 3.130 -7.767 6.568 1.00 0.00 H new ATOM 449 N HIS A 371 -2.212 -5.043 1.361 1.00 0.00 N ATOM 450 CA HIS A 371 -2.798 -3.993 2.187 1.00 0.00 C ATOM 451 C HIS A 371 -3.988 -3.348 1.483 1.00 0.00 C ATOM 452 O HIS A 371 -5.029 -3.109 2.096 1.00 0.00 O ATOM 453 CB HIS A 371 -1.749 -2.931 2.519 1.00 0.00 C ATOM 454 CG HIS A 371 -2.337 -1.599 2.870 1.00 0.00 C ATOM 455 ND1 HIS A 371 -2.966 -1.347 4.071 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.386 -0.441 2.171 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.378 -0.092 4.095 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.038 0.480 2.954 1.00 0.00 N ATOM 0 H HIS A 371 -1.309 -4.803 0.951 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.150 -4.447 3.113 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.140 -3.281 3.352 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.082 -2.811 1.665 1.00 0.00 H new ATOM 0 HD1 HIS A 371 -3.093 -2.024 4.823 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.987 -0.273 1.182 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -3.903 0.385 4.909 1.00 0.00 H new ATOM 466 N ARG A 372 -3.826 -3.068 0.194 1.00 0.00 N ATOM 467 CA ARG A 372 -4.886 -2.449 -0.592 1.00 0.00 C ATOM 468 C ARG A 372 -6.231 -3.111 -0.309 1.00 0.00 C ATOM 469 O ARG A 372 -7.281 -2.478 -0.420 1.00 0.00 O ATOM 470 CB ARG A 372 -4.564 -2.543 -2.085 1.00 0.00 C ATOM 471 CG ARG A 372 -3.314 -1.778 -2.488 1.00 0.00 C ATOM 472 CD ARG A 372 -3.527 -0.275 -2.398 1.00 0.00 C ATOM 473 NE ARG A 372 -4.107 0.269 -3.623 1.00 0.00 N ATOM 474 CZ ARG A 372 -5.414 0.362 -3.840 1.00 0.00 C ATOM 475 NH1 ARG A 372 -6.273 -0.050 -2.918 1.00 0.00 N ATOM 476 NH2 ARG A 372 -5.865 0.869 -4.980 1.00 0.00 N ATOM 0 H ARG A 372 -2.971 -3.260 -0.328 1.00 0.00 H new ATOM 0 HA ARG A 372 -4.950 -1.399 -0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.441 -3.592 -2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.412 -2.163 -2.655 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.485 -2.068 -1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -3.034 -2.047 -3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.182 -0.051 -1.556 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.574 0.215 -2.199 1.00 0.00 H new ATOM 0 HE ARG A 372 -3.473 0.596 -4.352 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -5.931 -0.439 -2.040 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -7.276 0.022 -3.087 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -5.208 1.188 -5.692 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -6.869 0.940 -5.145 1.00 0.00 H new ATOM 490 N ARG A 373 -6.191 -4.388 0.058 1.00 0.00 N ATOM 491 CA ARG A 373 -7.406 -5.136 0.356 1.00 0.00 C ATOM 492 C ARG A 373 -8.228 -4.432 1.431 1.00 0.00 C ATOM 493 O ARG A 373 -9.451 -4.337 1.329 1.00 0.00 O ATOM 494 CB ARG A 373 -7.058 -6.554 0.812 1.00 0.00 C ATOM 495 CG ARG A 373 -6.319 -7.368 -0.238 1.00 0.00 C ATOM 496 CD ARG A 373 -6.013 -8.772 0.259 1.00 0.00 C ATOM 497 NE ARG A 373 -7.109 -9.699 -0.009 1.00 0.00 N ATOM 498 CZ ARG A 373 -8.142 -9.871 0.808 1.00 0.00 C ATOM 499 NH1 ARG A 373 -8.220 -9.182 1.938 1.00 0.00 N ATOM 500 NH2 ARG A 373 -9.101 -10.733 0.495 1.00 0.00 N ATOM 0 H ARG A 373 -5.330 -4.926 0.156 1.00 0.00 H new ATOM 0 HA ARG A 373 -8.002 -5.190 -0.555 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.446 -6.497 1.712 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.976 -7.075 1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.920 -7.425 -1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.390 -6.864 -0.503 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.105 -9.136 -0.221 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -5.817 -8.742 1.331 1.00 0.00 H new ATOM 0 HE ARG A 373 -7.080 -10.244 -0.871 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -7.485 -8.518 2.182 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -9.015 -9.316 2.563 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -9.045 -11.264 -0.374 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -9.894 -10.864 1.123 1.00 0.00 H new ATOM 514 N SER A 374 -7.548 -3.940 2.462 1.00 0.00 N ATOM 515 CA SER A 374 -8.216 -3.248 3.558 1.00 0.00 C ATOM 516 C SER A 374 -9.208 -2.218 3.026 1.00 0.00 C ATOM 517 O SER A 374 -10.234 -1.947 3.651 1.00 0.00 O ATOM 518 CB SER A 374 -7.186 -2.563 4.459 1.00 0.00 C ATOM 519 OG SER A 374 -6.427 -3.517 5.182 1.00 0.00 O ATOM 0 H SER A 374 -6.535 -4.008 2.561 1.00 0.00 H new ATOM 0 HA SER A 374 -8.765 -3.987 4.142 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.521 -1.947 3.854 1.00 0.00 H new ATOM 0 HB3 SER A 374 -7.694 -1.895 5.155 1.00 0.00 H new ATOM 0 HG SER A 374 -5.775 -3.055 5.749 1.00 0.00 H new ATOM 525 N HIS A 375 -8.894 -1.646 1.868 1.00 0.00 N ATOM 526 CA HIS A 375 -9.758 -0.646 1.251 1.00 0.00 C ATOM 527 C HIS A 375 -10.623 -1.273 0.161 1.00 0.00 C ATOM 528 O HIS A 375 -10.371 -2.396 -0.276 1.00 0.00 O ATOM 529 CB HIS A 375 -8.919 0.489 0.662 1.00 0.00 C ATOM 530 CG HIS A 375 -7.861 0.996 1.592 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.139 1.777 2.694 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.518 0.829 1.580 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.013 2.070 3.319 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.014 1.506 2.664 1.00 0.00 N ATOM 0 H HIS A 375 -8.048 -1.858 1.338 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.413 -0.242 2.023 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.447 0.142 -0.257 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.578 1.314 0.390 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.949 0.268 0.854 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -6.924 2.669 4.213 1.00 0.00 H new ATOM 0 HE2 HIS A 375 -5.029 1.564 2.921 1.00 0.00 H new