USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=9 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 -167:sc= -0.376 USER MOD Set 1.2: A 358 CYS SG : rot 157:sc= 0.0965 USER MOD Set 1.3: A 371 HIS : no HE2:sc= -0.369 K(o=0.68,f=-0.63) USER MOD Set 1.4: A 374 SER OG : rot -68:sc= 1.12 USER MOD Set 1.5: A 375 HIS : no HE2:sc= 0.206 K(o=0.68,f=-1.5) USER MOD Single : A 349 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 354 THR OG1 : rot 180:sc= 0 USER MOD Single : A 363 SER OG : rot 180:sc= -0.395 USER MOD Single : A 365 SER OG : rot 68:sc= 0.19 USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 349 10.435 2.779 1.543 1.00 0.00 N ATOM 103 CA LYS A 349 9.260 2.088 1.027 1.00 0.00 C ATOM 104 C LYS A 349 8.622 2.876 -0.113 1.00 0.00 C ATOM 105 O LYS A 349 7.793 3.760 0.100 1.00 0.00 O ATOM 106 CB LYS A 349 8.238 1.871 2.145 1.00 0.00 C ATOM 107 CG LYS A 349 8.814 1.182 3.370 1.00 0.00 C ATOM 108 CD LYS A 349 7.792 1.092 4.491 1.00 0.00 C ATOM 109 CE LYS A 349 8.282 0.200 5.622 1.00 0.00 C ATOM 110 NZ LYS A 349 9.393 0.833 6.386 1.00 0.00 N ATOM 0 HA LYS A 349 9.579 1.120 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.826 2.836 2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.411 1.276 1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 349 9.150 0.180 3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.690 1.729 3.718 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.585 2.090 4.877 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.853 0.701 4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 349 7.455 -0.018 6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 349 8.619 -0.753 5.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 9.699 0.194 7.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 10.193 1.018 5.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 9.064 1.730 6.798 1.00 0.00 H new ATOM 124 N PRO A 350 9.016 2.548 -1.353 1.00 0.00 N ATOM 125 CA PRO A 350 8.493 3.212 -2.551 1.00 0.00 C ATOM 126 C PRO A 350 7.033 2.863 -2.816 1.00 0.00 C ATOM 127 O PRO A 350 6.307 3.628 -3.452 1.00 0.00 O ATOM 128 CB PRO A 350 9.384 2.672 -3.673 1.00 0.00 C ATOM 129 CG PRO A 350 9.869 1.356 -3.171 1.00 0.00 C ATOM 130 CD PRO A 350 10.001 1.503 -1.681 1.00 0.00 C ATOM 0 HA PRO A 350 8.513 4.298 -2.457 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.826 2.560 -4.603 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.214 3.348 -3.879 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.169 0.560 -3.424 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.826 1.094 -3.623 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.783 0.569 -1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 350 11.010 1.798 -1.394 1.00 0.00 H new ATOM 138 N PHE A 351 6.607 1.704 -2.325 1.00 0.00 N ATOM 139 CA PHE A 351 5.233 1.254 -2.510 1.00 0.00 C ATOM 140 C PHE A 351 4.300 1.927 -1.508 1.00 0.00 C ATOM 141 O PHE A 351 4.122 1.446 -0.389 1.00 0.00 O ATOM 142 CB PHE A 351 5.147 -0.267 -2.362 1.00 0.00 C ATOM 143 CG PHE A 351 6.019 -1.014 -3.330 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.540 -1.372 -4.580 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.317 -1.358 -2.990 1.00 0.00 C ATOM 146 CE1 PHE A 351 6.340 -2.059 -5.474 1.00 0.00 C ATOM 147 CE2 PHE A 351 8.122 -2.045 -3.880 1.00 0.00 C ATOM 148 CZ PHE A 351 7.633 -2.397 -5.122 1.00 0.00 C ATOM 0 H PHE A 351 7.194 1.059 -1.796 1.00 0.00 H new ATOM 0 HA PHE A 351 4.919 1.533 -3.516 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.428 -0.542 -1.345 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.112 -0.580 -2.502 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.530 -1.111 -4.859 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.705 -1.087 -2.019 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.955 -2.331 -6.446 1.00 0.00 H new ATOM 0 HE2 PHE A 351 9.133 -2.306 -3.604 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.260 -2.936 -5.817 1.00 0.00 H new ATOM 158 N ALA A 352 3.708 3.044 -1.917 1.00 0.00 N ATOM 159 CA ALA A 352 2.793 3.784 -1.057 1.00 0.00 C ATOM 160 C ALA A 352 1.344 3.557 -1.473 1.00 0.00 C ATOM 161 O ALA A 352 1.027 3.526 -2.662 1.00 0.00 O ATOM 162 CB ALA A 352 3.127 5.268 -1.084 1.00 0.00 C ATOM 0 H ALA A 352 3.846 3.457 -2.840 1.00 0.00 H new ATOM 0 HA ALA A 352 2.912 3.415 -0.038 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.436 5.808 -0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.147 5.418 -0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 352 3.038 5.643 -2.104 1.00 0.00 H new ATOM 168 N CYS A 353 0.468 3.399 -0.487 1.00 0.00 N ATOM 169 CA CYS A 353 -0.948 3.173 -0.750 1.00 0.00 C ATOM 170 C CYS A 353 -1.509 4.255 -1.669 1.00 0.00 C ATOM 171 O CYS A 353 -1.060 5.401 -1.645 1.00 0.00 O ATOM 172 CB CYS A 353 -1.734 3.146 0.562 1.00 0.00 C ATOM 173 SG CYS A 353 -3.513 2.809 0.357 1.00 0.00 S ATOM 0 H CYS A 353 0.714 3.423 0.503 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.051 2.208 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.304 2.386 1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.613 4.105 1.066 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.136 3.075 1.467 1.00 0.00 H new ATOM 178 N THR A 354 -2.495 3.881 -2.480 1.00 0.00 N ATOM 179 CA THR A 354 -3.117 4.817 -3.408 1.00 0.00 C ATOM 180 C THR A 354 -4.373 5.435 -2.805 1.00 0.00 C ATOM 181 O THR A 354 -4.765 6.545 -3.167 1.00 0.00 O ATOM 182 CB THR A 354 -3.483 4.131 -4.737 1.00 0.00 C ATOM 183 OG1 THR A 354 -4.413 3.068 -4.500 1.00 0.00 O ATOM 184 CG2 THR A 354 -2.241 3.581 -5.422 1.00 0.00 C ATOM 0 H THR A 354 -2.879 2.937 -2.512 1.00 0.00 H new ATOM 0 HA THR A 354 -2.386 5.602 -3.603 1.00 0.00 H new ATOM 0 HB THR A 354 -3.940 4.874 -5.390 1.00 0.00 H new ATOM 0 HG1 THR A 354 -4.642 2.638 -5.350 1.00 0.00 H new ATOM 0 HG21 THR A 354 -2.524 3.101 -6.359 1.00 0.00 H new ATOM 0 HG22 THR A 354 -1.548 4.396 -5.627 1.00 0.00 H new ATOM 0 HG23 THR A 354 -1.760 2.851 -4.771 1.00 0.00 H new ATOM 192 N TRP A 355 -5.001 4.711 -1.886 1.00 0.00 N ATOM 193 CA TRP A 355 -6.214 5.190 -1.233 1.00 0.00 C ATOM 194 C TRP A 355 -6.004 6.582 -0.648 1.00 0.00 C ATOM 195 O TRP A 355 -4.950 6.898 -0.097 1.00 0.00 O ATOM 196 CB TRP A 355 -6.641 4.219 -0.130 1.00 0.00 C ATOM 197 CG TRP A 355 -7.899 4.633 0.571 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.001 5.462 1.652 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.234 4.236 0.240 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.319 5.603 2.013 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.096 4.862 1.162 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.786 3.414 -0.746 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.477 4.690 1.126 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.157 3.244 -0.780 1.00 0.00 C ATOM 205 CH2 TRP A 355 -11.990 3.880 0.150 1.00 0.00 C ATOM 0 H TRP A 355 -4.691 3.790 -1.576 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.003 5.247 -1.983 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.784 3.229 -0.563 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.837 4.135 0.601 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.168 5.937 2.150 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.663 6.168 2.789 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.153 2.921 -1.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.120 5.178 1.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.594 2.610 -1.537 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.058 3.728 0.095 1.00 0.00 H new ATOM 216 N PRO A 356 -7.031 7.437 -0.770 1.00 0.00 N ATOM 217 CA PRO A 356 -6.982 8.810 -0.259 1.00 0.00 C ATOM 218 C PRO A 356 -6.992 8.862 1.265 1.00 0.00 C ATOM 219 O PRO A 356 -7.722 8.116 1.916 1.00 0.00 O ATOM 220 CB PRO A 356 -8.256 9.444 -0.824 1.00 0.00 C ATOM 221 CG PRO A 356 -9.184 8.299 -1.042 1.00 0.00 C ATOM 222 CD PRO A 356 -8.318 7.129 -1.416 1.00 0.00 C ATOM 0 HA PRO A 356 -6.067 9.323 -0.555 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.679 10.170 -0.129 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.055 9.974 -1.755 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.759 8.086 -0.141 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -9.900 8.523 -1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.734 6.189 -1.054 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.213 7.036 -2.497 1.00 0.00 H new ATOM 230 N GLY A 357 -6.178 9.750 1.828 1.00 0.00 N ATOM 231 CA GLY A 357 -6.109 9.882 3.271 1.00 0.00 C ATOM 232 C GLY A 357 -5.164 8.879 3.901 1.00 0.00 C ATOM 233 O GLY A 357 -4.457 9.197 4.858 1.00 0.00 O ATOM 0 H GLY A 357 -5.565 10.380 1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.785 10.891 3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.106 9.752 3.693 1.00 0.00 H new ATOM 237 N CYS A 358 -5.151 7.663 3.366 1.00 0.00 N ATOM 238 CA CYS A 358 -4.287 6.608 3.882 1.00 0.00 C ATOM 239 C CYS A 358 -2.817 6.978 3.712 1.00 0.00 C ATOM 240 O CYS A 358 -2.462 7.774 2.845 1.00 0.00 O ATOM 241 CB CYS A 358 -4.578 5.287 3.169 1.00 0.00 C ATOM 242 SG CYS A 358 -3.676 3.859 3.851 1.00 0.00 S ATOM 0 H CYS A 358 -5.730 7.383 2.574 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.493 6.491 4.946 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.648 5.086 3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.325 5.393 2.114 1.00 0.00 H new ATOM 0 HG CYS A 358 -4.314 2.764 3.562 1.00 0.00 H new ATOM 247 N GLY A 359 -1.964 6.392 4.548 1.00 0.00 N ATOM 248 CA GLY A 359 -0.542 6.671 4.475 1.00 0.00 C ATOM 249 C GLY A 359 0.305 5.443 4.743 1.00 0.00 C ATOM 250 O GLY A 359 1.352 5.532 5.385 1.00 0.00 O ATOM 0 H GLY A 359 -2.233 5.729 5.275 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.303 7.065 3.487 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.290 7.447 5.198 1.00 0.00 H new ATOM 254 N TRP A 360 -0.149 4.295 4.254 1.00 0.00 N ATOM 255 CA TRP A 360 0.574 3.043 4.447 1.00 0.00 C ATOM 256 C TRP A 360 1.525 2.779 3.284 1.00 0.00 C ATOM 257 O TRP A 360 1.127 2.833 2.121 1.00 0.00 O ATOM 258 CB TRP A 360 -0.409 1.880 4.592 1.00 0.00 C ATOM 259 CG TRP A 360 -0.833 1.635 6.009 1.00 0.00 C ATOM 260 CD1 TRP A 360 -2.004 2.023 6.593 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.087 0.947 7.019 1.00 0.00 C ATOM 262 NE1 TRP A 360 -2.032 1.619 7.905 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.869 0.955 8.192 1.00 0.00 C ATOM 264 CE3 TRP A 360 1.163 0.323 7.048 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.438 0.365 9.377 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.589 -0.262 8.225 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.790 -0.238 9.376 1.00 0.00 C ATOM 0 H TRP A 360 -1.014 4.205 3.721 1.00 0.00 H new ATOM 0 HA TRP A 360 1.162 3.129 5.361 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.292 2.082 3.986 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.050 0.974 4.195 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.793 2.568 6.096 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.796 1.786 8.560 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.785 0.298 6.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.051 0.383 10.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 2.554 -0.746 8.259 1.00 0.00 H new ATOM 0 HH2 TRP A 360 1.151 -0.705 10.280 1.00 0.00 H new ATOM 278 N ARG A 361 2.782 2.495 3.607 1.00 0.00 N ATOM 279 CA ARG A 361 3.789 2.223 2.589 1.00 0.00 C ATOM 280 C ARG A 361 4.448 0.867 2.823 1.00 0.00 C ATOM 281 O ARG A 361 4.322 0.281 3.899 1.00 0.00 O ATOM 282 CB ARG A 361 4.852 3.324 2.586 1.00 0.00 C ATOM 283 CG ARG A 361 4.303 4.700 2.245 1.00 0.00 C ATOM 284 CD ARG A 361 5.380 5.600 1.661 1.00 0.00 C ATOM 285 NE ARG A 361 4.983 7.005 1.670 1.00 0.00 N ATOM 286 CZ ARG A 361 5.803 8.003 1.358 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.058 7.751 1.013 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.367 9.256 1.389 1.00 0.00 N ATOM 0 H ARG A 361 3.127 2.447 4.566 1.00 0.00 H new ATOM 0 HA ARG A 361 3.292 2.203 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.325 3.364 3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.630 3.064 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.485 4.600 1.532 1.00 0.00 H new ATOM 0 HG3 ARG A 361 3.889 5.161 3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.301 5.480 2.231 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.596 5.291 0.638 1.00 0.00 H new ATOM 0 HE ARG A 361 4.023 7.233 1.930 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.396 6.789 0.987 1.00 0.00 H new ATOM 0 HH12 ARG A 361 7.685 8.519 0.774 1.00 0.00 H new ATOM 0 HH21 ARG A 361 4.402 9.454 1.653 1.00 0.00 H new ATOM 0 HH22 ARG A 361 5.997 10.021 1.149 1.00 0.00 H new ATOM 302 N PHE A 362 5.149 0.372 1.808 1.00 0.00 N ATOM 303 CA PHE A 362 5.826 -0.916 1.903 1.00 0.00 C ATOM 304 C PHE A 362 7.076 -0.939 1.027 1.00 0.00 C ATOM 305 O PHE A 362 7.152 -0.240 0.017 1.00 0.00 O ATOM 306 CB PHE A 362 4.879 -2.045 1.490 1.00 0.00 C ATOM 307 CG PHE A 362 3.524 -1.955 2.131 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.601 -1.015 1.701 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.172 -2.811 3.162 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.353 -0.929 2.289 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.925 -2.730 3.754 1.00 0.00 C ATOM 312 CZ PHE A 362 1.015 -1.789 3.316 1.00 0.00 C ATOM 0 H PHE A 362 5.263 0.843 0.911 1.00 0.00 H new ATOM 0 HA PHE A 362 6.127 -1.065 2.940 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.761 -2.032 0.406 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.332 -3.002 1.750 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.860 -0.342 0.897 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.880 -3.550 3.507 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.643 -0.191 1.946 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.663 -3.402 4.558 1.00 0.00 H new ATOM 0 HZ PHE A 362 0.040 -1.725 3.776 1.00 0.00 H new ATOM 322 N SER A 363 8.053 -1.748 1.424 1.00 0.00 N ATOM 323 CA SER A 363 9.302 -1.860 0.678 1.00 0.00 C ATOM 324 C SER A 363 9.120 -2.735 -0.558 1.00 0.00 C ATOM 325 O SER A 363 9.879 -2.633 -1.522 1.00 0.00 O ATOM 326 CB SER A 363 10.402 -2.440 1.570 1.00 0.00 C ATOM 327 OG SER A 363 10.616 -1.626 2.710 1.00 0.00 O ATOM 0 H SER A 363 8.004 -2.335 2.257 1.00 0.00 H new ATOM 0 HA SER A 363 9.595 -0.861 0.354 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.127 -3.447 1.885 1.00 0.00 H new ATOM 0 HB3 SER A 363 11.328 -2.526 1.002 1.00 0.00 H new ATOM 0 HG SER A 363 11.322 -2.019 3.265 1.00 0.00 H new ATOM 333 N ARG A 364 8.108 -3.595 -0.523 1.00 0.00 N ATOM 334 CA ARG A 364 7.826 -4.490 -1.639 1.00 0.00 C ATOM 335 C ARG A 364 6.438 -4.221 -2.213 1.00 0.00 C ATOM 336 O ARG A 364 5.621 -3.539 -1.596 1.00 0.00 O ATOM 337 CB ARG A 364 7.930 -5.948 -1.190 1.00 0.00 C ATOM 338 CG ARG A 364 9.356 -6.402 -0.922 1.00 0.00 C ATOM 339 CD ARG A 364 9.772 -6.113 0.511 1.00 0.00 C ATOM 340 NE ARG A 364 10.791 -7.046 0.984 1.00 0.00 N ATOM 341 CZ ARG A 364 10.536 -8.307 1.317 1.00 0.00 C ATOM 342 NH1 ARG A 364 9.301 -8.782 1.229 1.00 0.00 N ATOM 343 NH2 ARG A 364 11.517 -9.095 1.739 1.00 0.00 N ATOM 0 H ARG A 364 7.469 -3.691 0.266 1.00 0.00 H new ATOM 0 HA ARG A 364 8.565 -4.304 -2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.338 -6.084 -0.285 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.492 -6.588 -1.956 1.00 0.00 H new ATOM 0 HG2 ARG A 364 9.442 -7.471 -1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 364 10.035 -5.896 -1.608 1.00 0.00 H new ATOM 0 HD2 ARG A 364 10.154 -5.094 0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.899 -6.170 1.161 1.00 0.00 H new ATOM 0 HE ARG A 364 11.751 -6.711 1.063 1.00 0.00 H new ATOM 0 HH11 ARG A 364 8.545 -8.179 0.905 1.00 0.00 H new ATOM 0 HH12 ARG A 364 9.108 -9.750 1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 364 12.468 -8.733 1.808 1.00 0.00 H new ATOM 0 HH22 ARG A 364 11.320 -10.063 1.994 1.00 0.00 H new ATOM 357 N SER A 365 6.179 -4.763 -3.399 1.00 0.00 N ATOM 358 CA SER A 365 4.892 -4.578 -4.059 1.00 0.00 C ATOM 359 C SER A 365 3.811 -5.419 -3.386 1.00 0.00 C ATOM 360 O SER A 365 2.781 -4.898 -2.957 1.00 0.00 O ATOM 361 CB SER A 365 4.996 -4.951 -5.540 1.00 0.00 C ATOM 362 OG SER A 365 4.064 -4.218 -6.316 1.00 0.00 O ATOM 0 H SER A 365 6.843 -5.334 -3.922 1.00 0.00 H new ATOM 0 HA SER A 365 4.616 -3.527 -3.975 1.00 0.00 H new ATOM 0 HB2 SER A 365 6.007 -4.754 -5.898 1.00 0.00 H new ATOM 0 HB3 SER A 365 4.816 -6.019 -5.663 1.00 0.00 H new ATOM 0 HG SER A 365 4.321 -3.272 -6.328 1.00 0.00 H new ATOM 368 N ASP A 366 4.053 -6.722 -3.298 1.00 0.00 N ATOM 369 CA ASP A 366 3.102 -7.636 -2.677 1.00 0.00 C ATOM 370 C ASP A 366 2.654 -7.112 -1.316 1.00 0.00 C ATOM 371 O ASP A 366 1.464 -7.114 -1.001 1.00 0.00 O ATOM 372 CB ASP A 366 3.723 -9.025 -2.523 1.00 0.00 C ATOM 373 CG ASP A 366 3.492 -9.900 -3.739 1.00 0.00 C ATOM 374 OD1 ASP A 366 3.205 -9.348 -4.822 1.00 0.00 O ATOM 375 OD2 ASP A 366 3.596 -11.138 -3.609 1.00 0.00 O ATOM 0 H ASP A 366 4.900 -7.169 -3.649 1.00 0.00 H new ATOM 0 HA ASP A 366 2.228 -7.707 -3.325 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.794 -8.924 -2.350 1.00 0.00 H new ATOM 0 HB3 ASP A 366 3.303 -9.512 -1.643 1.00 0.00 H new ATOM 380 N GLU A 367 3.615 -6.665 -0.514 1.00 0.00 N ATOM 381 CA GLU A 367 3.319 -6.140 0.814 1.00 0.00 C ATOM 382 C GLU A 367 2.283 -5.023 0.738 1.00 0.00 C ATOM 383 O GLU A 367 1.436 -4.885 1.622 1.00 0.00 O ATOM 384 CB GLU A 367 4.596 -5.623 1.479 1.00 0.00 C ATOM 385 CG GLU A 367 5.659 -6.691 1.670 1.00 0.00 C ATOM 386 CD GLU A 367 5.311 -7.668 2.777 1.00 0.00 C ATOM 387 OE1 GLU A 367 4.282 -8.364 2.653 1.00 0.00 O ATOM 388 OE2 GLU A 367 6.069 -7.737 3.767 1.00 0.00 O ATOM 0 H GLU A 367 4.605 -6.656 -0.760 1.00 0.00 H new ATOM 0 HA GLU A 367 2.909 -6.952 1.415 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.009 -4.816 0.874 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.343 -5.197 2.450 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.792 -7.238 0.736 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.612 -6.213 1.898 1.00 0.00 H new ATOM 395 N LEU A 368 2.357 -4.226 -0.322 1.00 0.00 N ATOM 396 CA LEU A 368 1.427 -3.119 -0.514 1.00 0.00 C ATOM 397 C LEU A 368 0.095 -3.617 -1.066 1.00 0.00 C ATOM 398 O LEU A 368 -0.971 -3.184 -0.628 1.00 0.00 O ATOM 399 CB LEU A 368 2.028 -2.080 -1.462 1.00 0.00 C ATOM 400 CG LEU A 368 1.040 -1.102 -2.099 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.502 -0.132 -1.059 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.701 -0.347 -3.243 1.00 0.00 C ATOM 0 H LEU A 368 3.052 -4.326 -1.062 1.00 0.00 H new ATOM 0 HA LEU A 368 1.247 -2.655 0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.774 -1.506 -0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.553 -2.606 -2.259 1.00 0.00 H new ATOM 0 HG LEU A 368 0.202 -1.672 -2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.199 0.556 -1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 368 -0.009 -0.688 -0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.328 0.432 -0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 368 0.984 0.345 -3.685 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.557 0.211 -2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 368 2.036 -1.055 -4.001 1.00 0.00 H new ATOM 414 N SER A 369 0.163 -4.532 -2.028 1.00 0.00 N ATOM 415 CA SER A 369 -1.037 -5.088 -2.641 1.00 0.00 C ATOM 416 C SER A 369 -1.934 -5.734 -1.590 1.00 0.00 C ATOM 417 O SER A 369 -3.137 -5.476 -1.541 1.00 0.00 O ATOM 418 CB SER A 369 -0.660 -6.117 -3.709 1.00 0.00 C ATOM 419 OG SER A 369 -1.816 -6.693 -4.293 1.00 0.00 O ATOM 0 H SER A 369 1.037 -4.904 -2.400 1.00 0.00 H new ATOM 0 HA SER A 369 -1.587 -4.272 -3.111 1.00 0.00 H new ATOM 0 HB2 SER A 369 -0.058 -5.640 -4.482 1.00 0.00 H new ATOM 0 HB3 SER A 369 -0.045 -6.899 -3.264 1.00 0.00 H new ATOM 0 HG SER A 369 -1.548 -7.346 -4.973 1.00 0.00 H new ATOM 425 N ARG A 370 -1.340 -6.576 -0.751 1.00 0.00 N ATOM 426 CA ARG A 370 -2.084 -7.261 0.299 1.00 0.00 C ATOM 427 C ARG A 370 -2.806 -6.259 1.196 1.00 0.00 C ATOM 428 O ARG A 370 -3.877 -6.547 1.730 1.00 0.00 O ATOM 429 CB ARG A 370 -1.144 -8.128 1.138 1.00 0.00 C ATOM 430 CG ARG A 370 -0.056 -7.337 1.846 1.00 0.00 C ATOM 431 CD ARG A 370 0.804 -8.234 2.722 1.00 0.00 C ATOM 432 NE ARG A 370 0.092 -8.679 3.917 1.00 0.00 N ATOM 433 CZ ARG A 370 0.516 -9.663 4.702 1.00 0.00 C ATOM 434 NH1 ARG A 370 1.644 -10.300 4.421 1.00 0.00 N ATOM 435 NH2 ARG A 370 -0.188 -10.010 5.772 1.00 0.00 N ATOM 0 H ARG A 370 -0.345 -6.800 -0.778 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.828 -7.900 -0.176 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.729 -8.670 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.678 -8.873 0.493 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.572 -6.838 1.108 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.511 -6.557 2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 370 1.124 -9.103 2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 370 1.705 -7.696 3.016 1.00 0.00 H new ATOM 0 HE ARG A 370 -0.779 -8.208 4.162 1.00 0.00 H new ATOM 0 HH11 ARG A 370 2.189 -10.035 3.600 1.00 0.00 H new ATOM 0 HH12 ARG A 370 1.967 -11.055 5.025 1.00 0.00 H new ATOM 0 HH21 ARG A 370 -1.056 -9.521 5.992 1.00 0.00 H new ATOM 0 HH22 ARG A 370 0.138 -10.766 6.374 1.00 0.00 H new ATOM 449 N HIS A 371 -2.211 -5.082 1.358 1.00 0.00 N ATOM 450 CA HIS A 371 -2.796 -4.037 2.190 1.00 0.00 C ATOM 451 C HIS A 371 -4.004 -3.407 1.502 1.00 0.00 C ATOM 452 O HIS A 371 -5.052 -3.217 2.118 1.00 0.00 O ATOM 453 CB HIS A 371 -1.755 -2.962 2.504 1.00 0.00 C ATOM 454 CG HIS A 371 -2.353 -1.643 2.887 1.00 0.00 C ATOM 455 ND1 HIS A 371 -3.059 -1.447 4.055 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.344 -0.449 2.249 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.461 -0.191 4.118 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.040 0.437 3.035 1.00 0.00 N ATOM 0 H HIS A 371 -1.324 -4.828 0.924 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.128 -4.493 3.123 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.117 -3.312 3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.115 -2.822 1.633 1.00 0.00 H new ATOM 0 HD1 HIS A 371 -3.242 -2.161 4.760 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.877 -0.233 1.299 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -4.037 0.248 4.919 1.00 0.00 H new ATOM 466 N ARG A 372 -3.847 -3.084 0.222 1.00 0.00 N ATOM 467 CA ARG A 372 -4.924 -2.474 -0.549 1.00 0.00 C ATOM 468 C ARG A 372 -6.263 -3.131 -0.228 1.00 0.00 C ATOM 469 O ARG A 372 -7.312 -2.492 -0.300 1.00 0.00 O ATOM 470 CB ARG A 372 -4.634 -2.586 -2.047 1.00 0.00 C ATOM 471 CG ARG A 372 -3.424 -1.784 -2.495 1.00 0.00 C ATOM 472 CD ARG A 372 -3.691 -0.288 -2.426 1.00 0.00 C ATOM 473 NE ARG A 372 -4.524 0.171 -3.535 1.00 0.00 N ATOM 474 CZ ARG A 372 -5.851 0.205 -3.492 1.00 0.00 C ATOM 475 NH1 ARG A 372 -6.492 -0.191 -2.401 1.00 0.00 N ATOM 476 NH2 ARG A 372 -6.539 0.636 -4.541 1.00 0.00 N ATOM 0 H ARG A 372 -2.985 -3.234 -0.302 1.00 0.00 H new ATOM 0 HA ARG A 372 -4.982 -1.421 -0.275 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.478 -3.635 -2.301 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.509 -2.250 -2.604 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.569 -2.032 -1.866 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -3.160 -2.061 -3.516 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.181 -0.050 -1.482 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.743 0.250 -2.437 1.00 0.00 H new ATOM 0 HE ARG A 372 -4.061 0.482 -4.389 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -5.966 -0.523 -1.592 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -7.511 -0.164 -2.370 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -6.049 0.942 -5.382 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -7.558 0.662 -4.507 1.00 0.00 H new ATOM 490 N ARG A 373 -6.218 -4.411 0.126 1.00 0.00 N ATOM 491 CA ARG A 373 -7.427 -5.155 0.456 1.00 0.00 C ATOM 492 C ARG A 373 -8.264 -4.403 1.487 1.00 0.00 C ATOM 493 O ARG A 373 -9.478 -4.266 1.335 1.00 0.00 O ATOM 494 CB ARG A 373 -7.068 -6.543 0.991 1.00 0.00 C ATOM 495 CG ARG A 373 -6.234 -7.370 0.026 1.00 0.00 C ATOM 496 CD ARG A 373 -5.916 -8.742 0.599 1.00 0.00 C ATOM 497 NE ARG A 373 -5.290 -9.617 -0.389 1.00 0.00 N ATOM 498 CZ ARG A 373 -5.260 -10.941 -0.285 1.00 0.00 C ATOM 499 NH1 ARG A 373 -5.818 -11.539 0.759 1.00 0.00 N ATOM 500 NH2 ARG A 373 -4.672 -11.668 -1.225 1.00 0.00 N ATOM 0 H ARG A 373 -5.357 -4.954 0.192 1.00 0.00 H new ATOM 0 HA ARG A 373 -8.015 -5.265 -0.455 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.521 -6.432 1.928 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.986 -7.084 1.220 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.771 -7.483 -0.916 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.306 -6.844 -0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.253 -8.632 1.457 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -6.834 -9.204 0.963 1.00 0.00 H new ATOM 0 HE ARG A 373 -4.852 -9.188 -1.204 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -6.271 -10.982 1.484 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -5.794 -12.556 0.837 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -4.242 -11.211 -2.029 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -4.650 -12.685 -1.144 1.00 0.00 H new ATOM 514 N SER A 374 -7.607 -3.918 2.535 1.00 0.00 N ATOM 515 CA SER A 374 -8.291 -3.183 3.593 1.00 0.00 C ATOM 516 C SER A 374 -9.291 -2.191 3.007 1.00 0.00 C ATOM 517 O SER A 374 -10.379 -1.996 3.548 1.00 0.00 O ATOM 518 CB SER A 374 -7.276 -2.444 4.468 1.00 0.00 C ATOM 519 OG SER A 374 -6.539 -1.502 3.709 1.00 0.00 O ATOM 0 H SER A 374 -6.602 -4.020 2.675 1.00 0.00 H new ATOM 0 HA SER A 374 -8.835 -3.901 4.207 1.00 0.00 H new ATOM 0 HB2 SER A 374 -7.794 -1.935 5.281 1.00 0.00 H new ATOM 0 HB3 SER A 374 -6.594 -3.161 4.924 1.00 0.00 H new ATOM 0 HG SER A 374 -5.962 -1.974 3.073 1.00 0.00 H new ATOM 525 N HIS A 375 -8.913 -1.566 1.896 1.00 0.00 N ATOM 526 CA HIS A 375 -9.776 -0.594 1.234 1.00 0.00 C ATOM 527 C HIS A 375 -10.587 -1.255 0.124 1.00 0.00 C ATOM 528 O HIS A 375 -10.376 -2.423 -0.202 1.00 0.00 O ATOM 529 CB HIS A 375 -8.942 0.551 0.659 1.00 0.00 C ATOM 530 CG HIS A 375 -7.881 1.047 1.593 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.142 1.902 2.642 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.551 0.801 1.631 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.017 2.162 3.285 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.036 1.506 2.691 1.00 0.00 N ATOM 0 H HIS A 375 -8.015 -1.715 1.436 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.467 -0.194 1.976 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.473 0.218 -0.267 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.604 1.378 0.402 1.00 0.00 H new ATOM 0 HD1 HIS A 375 -9.060 2.276 2.884 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.997 0.168 0.954 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -6.917 2.802 4.149 1.00 0.00 H new