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 -166:sc= -0.249 USER MOD Set 1.2: A 358 CYS SG : rot 154:sc= 0.0953 USER MOD Set 1.3: A 371 HIS : no HD1:sc= -0.81 K(o=-1.1,f=-2.9) USER MOD Set 1.4: A 375 HIS : no HE2:sc= -0.116 K(o=-1.1,f=-3.9) 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= -0.536 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 10.595 2.575 1.490 1.00 0.00 N ATOM 103 CA LYS A 349 9.378 1.965 0.969 1.00 0.00 C ATOM 104 C LYS A 349 8.755 2.835 -0.118 1.00 0.00 C ATOM 105 O LYS A 349 7.975 3.748 0.154 1.00 0.00 O ATOM 106 CB LYS A 349 8.370 1.744 2.099 1.00 0.00 C ATOM 107 CG LYS A 349 8.931 0.956 3.270 1.00 0.00 C ATOM 108 CD LYS A 349 7.961 0.926 4.439 1.00 0.00 C ATOM 109 CE LYS A 349 8.529 0.144 5.614 1.00 0.00 C ATOM 110 NZ LYS A 349 9.470 0.965 6.424 1.00 0.00 N ATOM 0 HA LYS A 349 9.643 1.002 0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 349 8.021 2.712 2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.501 1.219 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 349 9.150 -0.063 2.952 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.874 1.400 3.590 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.736 1.945 4.753 1.00 0.00 H new ATOM 0 HD3 LYS A 349 7.020 0.476 4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 349 7.713 -0.204 6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 349 9.046 -0.742 5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 9.835 0.396 7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 10.262 1.276 5.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 8.971 1.797 6.798 1.00 0.00 H new ATOM 124 N PRO A 350 9.106 2.548 -1.381 1.00 0.00 N ATOM 125 CA PRO A 350 8.592 3.292 -2.534 1.00 0.00 C ATOM 126 C PRO A 350 7.111 3.026 -2.781 1.00 0.00 C ATOM 127 O PRO A 350 6.397 3.877 -3.314 1.00 0.00 O ATOM 128 CB PRO A 350 9.432 2.764 -3.700 1.00 0.00 C ATOM 129 CG PRO A 350 9.862 1.404 -3.271 1.00 0.00 C ATOM 130 CD PRO A 350 10.032 1.474 -1.779 1.00 0.00 C ATOM 0 HA PRO A 350 8.667 4.370 -2.391 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.850 2.723 -4.621 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.290 3.408 -3.893 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.118 0.655 -3.544 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.795 1.118 -3.757 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.779 0.528 -1.301 1.00 0.00 H new ATOM 0 HD3 PRO A 350 11.060 1.707 -1.502 1.00 0.00 H new ATOM 138 N PHE A 351 6.654 1.841 -2.391 1.00 0.00 N ATOM 139 CA PHE A 351 5.257 1.463 -2.572 1.00 0.00 C ATOM 140 C PHE A 351 4.364 2.185 -1.567 1.00 0.00 C ATOM 141 O PHE A 351 4.296 1.807 -0.398 1.00 0.00 O ATOM 142 CB PHE A 351 5.093 -0.051 -2.421 1.00 0.00 C ATOM 143 CG PHE A 351 5.922 -0.843 -3.391 1.00 0.00 C ATOM 144 CD1 PHE A 351 7.231 -1.183 -3.087 1.00 0.00 C ATOM 145 CD2 PHE A 351 5.393 -1.249 -4.606 1.00 0.00 C ATOM 146 CE1 PHE A 351 7.997 -1.911 -3.978 1.00 0.00 C ATOM 147 CE2 PHE A 351 6.154 -1.978 -5.500 1.00 0.00 C ATOM 148 CZ PHE A 351 7.457 -2.310 -5.186 1.00 0.00 C ATOM 0 H PHE A 351 7.230 1.126 -1.948 1.00 0.00 H new ATOM 0 HA PHE A 351 4.954 1.756 -3.577 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.364 -0.338 -1.405 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.043 -0.310 -2.557 1.00 0.00 H new ATOM 0 HD1 PHE A 351 7.657 -0.876 -2.143 1.00 0.00 H new ATOM 0 HD2 PHE A 351 4.374 -0.993 -4.857 1.00 0.00 H new ATOM 0 HE1 PHE A 351 9.016 -2.168 -3.730 1.00 0.00 H new ATOM 0 HE2 PHE A 351 5.730 -2.288 -6.444 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.053 -2.880 -5.883 1.00 0.00 H new ATOM 158 N ALA A 352 3.682 3.226 -2.031 1.00 0.00 N ATOM 159 CA ALA A 352 2.793 4.001 -1.175 1.00 0.00 C ATOM 160 C ALA A 352 1.332 3.765 -1.544 1.00 0.00 C ATOM 161 O ALA A 352 0.960 3.825 -2.717 1.00 0.00 O ATOM 162 CB ALA A 352 3.130 5.482 -1.266 1.00 0.00 C ATOM 0 H ALA A 352 3.728 3.553 -2.996 1.00 0.00 H new ATOM 0 HA ALA A 352 2.939 3.669 -0.147 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.458 6.048 -0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.160 5.641 -0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 352 3.014 5.819 -2.296 1.00 0.00 H new ATOM 168 N CYS A 353 0.508 3.497 -0.537 1.00 0.00 N ATOM 169 CA CYS A 353 -0.912 3.251 -0.756 1.00 0.00 C ATOM 170 C CYS A 353 -1.520 4.329 -1.648 1.00 0.00 C ATOM 171 O CYS A 353 -1.104 5.488 -1.613 1.00 0.00 O ATOM 172 CB CYS A 353 -1.654 3.201 0.581 1.00 0.00 C ATOM 173 SG CYS A 353 -3.445 2.906 0.427 1.00 0.00 S ATOM 0 H CYS A 353 0.799 3.445 0.439 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.015 2.289 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.219 2.414 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.496 4.142 1.108 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.026 3.160 1.562 1.00 0.00 H new ATOM 178 N THR A 354 -2.508 3.940 -2.448 1.00 0.00 N ATOM 179 CA THR A 354 -3.173 4.871 -3.350 1.00 0.00 C ATOM 180 C THR A 354 -4.399 5.495 -2.692 1.00 0.00 C ATOM 181 O THR A 354 -4.719 6.659 -2.931 1.00 0.00 O ATOM 182 CB THR A 354 -3.604 4.178 -4.657 1.00 0.00 C ATOM 183 OG1 THR A 354 -2.464 3.604 -5.305 1.00 0.00 O ATOM 184 CG2 THR A 354 -4.284 5.164 -5.594 1.00 0.00 C ATOM 0 H THR A 354 -2.865 2.985 -2.489 1.00 0.00 H new ATOM 0 HA THR A 354 -2.451 5.653 -3.583 1.00 0.00 H new ATOM 0 HB THR A 354 -4.315 3.390 -4.408 1.00 0.00 H new ATOM 0 HG1 THR A 354 -2.746 3.164 -6.134 1.00 0.00 H new ATOM 0 HG21 THR A 354 -4.579 4.652 -6.510 1.00 0.00 H new ATOM 0 HG22 THR A 354 -5.168 5.577 -5.108 1.00 0.00 H new ATOM 0 HG23 THR A 354 -3.593 5.971 -5.837 1.00 0.00 H new ATOM 192 N TRP A 355 -5.079 4.713 -1.861 1.00 0.00 N ATOM 193 CA TRP A 355 -6.270 5.190 -1.167 1.00 0.00 C ATOM 194 C TRP A 355 -6.048 6.589 -0.602 1.00 0.00 C ATOM 195 O TRP A 355 -4.979 6.912 -0.083 1.00 0.00 O ATOM 196 CB TRP A 355 -6.649 4.227 -0.041 1.00 0.00 C ATOM 197 CG TRP A 355 -7.931 4.591 0.646 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.073 5.389 1.745 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.249 4.169 0.281 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.401 5.488 2.085 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.143 4.749 1.202 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.762 3.358 -0.736 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.518 4.543 1.135 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.127 3.155 -0.800 1.00 0.00 C ATOM 205 CH2 TRP A 355 -11.993 3.746 0.130 1.00 0.00 C ATOM 0 H TRP A 355 -4.827 3.747 -1.652 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.086 5.235 -1.888 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.737 3.220 -0.448 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.845 4.205 0.694 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.261 5.871 2.270 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.774 6.025 2.868 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.103 2.899 -1.458 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.187 4.997 1.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.534 2.530 -1.581 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.055 3.569 0.052 1.00 0.00 H new ATOM 216 N PRO A 356 -7.079 7.440 -0.703 1.00 0.00 N ATOM 217 CA PRO A 356 -7.020 8.818 -0.206 1.00 0.00 C ATOM 218 C PRO A 356 -6.987 8.885 1.317 1.00 0.00 C ATOM 219 O PRO A 356 -7.704 8.151 1.995 1.00 0.00 O ATOM 220 CB PRO A 356 -8.310 9.444 -0.741 1.00 0.00 C ATOM 221 CG PRO A 356 -9.242 8.295 -0.922 1.00 0.00 C ATOM 222 CD PRO A 356 -8.383 7.123 -1.309 1.00 0.00 C ATOM 0 HA PRO A 356 -6.115 9.330 -0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.715 10.176 -0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.136 9.965 -1.683 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.792 8.090 -0.003 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -9.981 8.509 -1.694 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.787 6.186 -0.926 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.308 7.020 -2.392 1.00 0.00 H new ATOM 230 N GLY A 357 -6.149 9.770 1.848 1.00 0.00 N ATOM 231 CA GLY A 357 -6.039 9.916 3.288 1.00 0.00 C ATOM 232 C GLY A 357 -5.086 8.910 3.901 1.00 0.00 C ATOM 233 O GLY A 357 -4.302 9.248 4.789 1.00 0.00 O ATOM 0 H GLY A 357 -5.544 10.388 1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.698 10.924 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.025 9.799 3.738 1.00 0.00 H new ATOM 237 N CYS A 358 -5.154 7.670 3.430 1.00 0.00 N ATOM 238 CA CYS A 358 -4.292 6.610 3.938 1.00 0.00 C ATOM 239 C CYS A 358 -2.821 6.952 3.718 1.00 0.00 C ATOM 240 O CYS A 358 -2.474 7.676 2.786 1.00 0.00 O ATOM 241 CB CYS A 358 -4.625 5.281 3.257 1.00 0.00 C ATOM 242 SG CYS A 358 -3.753 3.845 3.960 1.00 0.00 S ATOM 0 H CYS A 358 -5.798 7.374 2.696 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.469 6.516 5.009 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.699 5.109 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.381 5.357 2.197 1.00 0.00 H new ATOM 0 HG CYS A 358 -4.444 2.767 3.739 1.00 0.00 H new ATOM 247 N GLY A 359 -1.960 6.424 4.584 1.00 0.00 N ATOM 248 CA GLY A 359 -0.537 6.685 4.467 1.00 0.00 C ATOM 249 C GLY A 359 0.303 5.459 4.767 1.00 0.00 C ATOM 250 O GLY A 359 1.286 5.538 5.503 1.00 0.00 O ATOM 0 H GLY A 359 -2.223 5.821 5.364 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.316 7.035 3.459 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.260 7.488 5.151 1.00 0.00 H new ATOM 254 N TRP A 360 -0.085 4.324 4.198 1.00 0.00 N ATOM 255 CA TRP A 360 0.639 3.076 4.411 1.00 0.00 C ATOM 256 C TRP A 360 1.594 2.797 3.256 1.00 0.00 C ATOM 257 O TRP A 360 1.204 2.849 2.089 1.00 0.00 O ATOM 258 CB TRP A 360 -0.343 1.913 4.568 1.00 0.00 C ATOM 259 CG TRP A 360 -0.786 1.697 5.984 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.817 2.323 6.625 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.209 0.794 6.934 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.916 1.863 7.916 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.941 0.925 8.130 1.00 0.00 C ATOM 264 CE3 TRP A 360 0.853 -0.112 6.890 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.643 0.182 9.270 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.148 -0.848 8.022 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.402 -0.698 9.198 1.00 0.00 C ATOM 0 H TRP A 360 -0.897 4.242 3.586 1.00 0.00 H new ATOM 0 HA TRP A 360 1.223 3.176 5.326 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.218 2.099 3.945 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.124 1.000 4.197 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.460 3.070 6.182 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.604 2.170 8.604 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.433 -0.235 5.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.216 0.297 10.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 1.968 -1.551 7.999 1.00 0.00 H new ATOM 0 HH2 TRP A 360 0.657 -1.289 10.065 1.00 0.00 H new ATOM 278 N ARG A 361 2.847 2.502 3.588 1.00 0.00 N ATOM 279 CA ARG A 361 3.858 2.216 2.577 1.00 0.00 C ATOM 280 C ARG A 361 4.443 0.821 2.773 1.00 0.00 C ATOM 281 O ARG A 361 4.233 0.187 3.808 1.00 0.00 O ATOM 282 CB ARG A 361 4.974 3.261 2.632 1.00 0.00 C ATOM 283 CG ARG A 361 4.503 4.672 2.321 1.00 0.00 C ATOM 284 CD ARG A 361 5.662 5.570 1.918 1.00 0.00 C ATOM 285 NE ARG A 361 5.260 6.971 1.819 1.00 0.00 N ATOM 286 CZ ARG A 361 6.120 7.983 1.807 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.423 7.751 1.887 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.677 9.230 1.714 1.00 0.00 N ATOM 0 H ARG A 361 3.186 2.455 4.549 1.00 0.00 H new ATOM 0 HA ARG A 361 3.379 2.256 1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.424 3.248 3.625 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.755 2.984 1.924 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.768 4.642 1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 361 4.003 5.091 3.195 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.466 5.474 2.648 1.00 0.00 H new ATOM 0 HD3 ARG A 361 6.061 5.239 0.959 1.00 0.00 H new ATOM 0 HE ARG A 361 4.264 7.184 1.756 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.767 6.793 1.958 1.00 0.00 H new ATOM 0 HH12 ARG A 361 8.081 8.530 1.878 1.00 0.00 H new ATOM 0 HH21 ARG A 361 4.675 9.412 1.652 1.00 0.00 H new ATOM 0 HH22 ARG A 361 6.338 10.007 1.705 1.00 0.00 H new ATOM 302 N PHE A 362 5.179 0.347 1.773 1.00 0.00 N ATOM 303 CA PHE A 362 5.793 -0.974 1.834 1.00 0.00 C ATOM 304 C PHE A 362 7.046 -1.031 0.966 1.00 0.00 C ATOM 305 O PHE A 362 7.130 -0.366 -0.067 1.00 0.00 O ATOM 306 CB PHE A 362 4.797 -2.044 1.383 1.00 0.00 C ATOM 307 CG PHE A 362 3.431 -1.884 1.986 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.559 -0.916 1.513 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.018 -2.701 3.026 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.302 -0.766 2.067 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.761 -2.556 3.583 1.00 0.00 C ATOM 312 CZ PHE A 362 0.902 -1.588 3.102 1.00 0.00 C ATOM 0 H PHE A 362 5.365 0.859 0.910 1.00 0.00 H new ATOM 0 HA PHE A 362 6.079 -1.167 2.868 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.712 -2.015 0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.188 -3.027 1.645 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.865 -0.272 0.702 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.686 -3.460 3.406 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.633 -0.006 1.691 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.451 -3.199 4.393 1.00 0.00 H new ATOM 0 HZ PHE A 362 -0.081 -1.474 3.534 1.00 0.00 H new ATOM 322 N SER A 363 8.019 -1.831 1.393 1.00 0.00 N ATOM 323 CA SER A 363 9.270 -1.973 0.657 1.00 0.00 C ATOM 324 C SER A 363 9.064 -2.791 -0.613 1.00 0.00 C ATOM 325 O SER A 363 9.715 -2.553 -1.631 1.00 0.00 O ATOM 326 CB SER A 363 10.331 -2.635 1.538 1.00 0.00 C ATOM 327 OG SER A 363 10.617 -1.842 2.677 1.00 0.00 O ATOM 0 H SER A 363 7.965 -2.390 2.244 1.00 0.00 H new ATOM 0 HA SER A 363 9.612 -0.977 0.374 1.00 0.00 H new ATOM 0 HB2 SER A 363 9.983 -3.619 1.854 1.00 0.00 H new ATOM 0 HB3 SER A 363 11.243 -2.789 0.961 1.00 0.00 H new ATOM 0 HG SER A 363 11.297 -2.288 3.224 1.00 0.00 H new ATOM 333 N ARG A 364 8.153 -3.757 -0.546 1.00 0.00 N ATOM 334 CA ARG A 364 7.861 -4.612 -1.690 1.00 0.00 C ATOM 335 C ARG A 364 6.472 -4.317 -2.249 1.00 0.00 C ATOM 336 O ARG A 364 5.695 -3.575 -1.649 1.00 0.00 O ATOM 337 CB ARG A 364 7.959 -6.085 -1.291 1.00 0.00 C ATOM 338 CG ARG A 364 9.351 -6.503 -0.843 1.00 0.00 C ATOM 339 CD ARG A 364 9.389 -7.968 -0.437 1.00 0.00 C ATOM 340 NE ARG A 364 10.752 -8.490 -0.398 1.00 0.00 N ATOM 341 CZ ARG A 364 11.055 -9.727 -0.020 1.00 0.00 C ATOM 342 NH1 ARG A 364 10.095 -10.565 0.347 1.00 0.00 N ATOM 343 NH2 ARG A 364 12.320 -10.129 -0.011 1.00 0.00 N ATOM 0 H ARG A 364 7.605 -3.967 0.288 1.00 0.00 H new ATOM 0 HA ARG A 364 8.598 -4.403 -2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.252 -6.282 -0.485 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.658 -6.703 -2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 364 10.062 -6.330 -1.651 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.666 -5.883 -0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 364 8.928 -8.084 0.544 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.796 -8.554 -1.139 1.00 0.00 H new ATOM 0 HE ARG A 364 11.513 -7.871 -0.676 1.00 0.00 H new ATOM 0 HH11 ARG A 364 9.122 -10.260 0.339 1.00 0.00 H new ATOM 0 HH12 ARG A 364 10.330 -11.514 0.637 1.00 0.00 H new ATOM 0 HH21 ARG A 364 13.061 -9.488 -0.295 1.00 0.00 H new ATOM 0 HH22 ARG A 364 12.551 -11.079 0.279 1.00 0.00 H new ATOM 357 N SER A 365 6.166 -4.904 -3.402 1.00 0.00 N ATOM 358 CA SER A 365 4.873 -4.701 -4.044 1.00 0.00 C ATOM 359 C SER A 365 3.782 -5.496 -3.332 1.00 0.00 C ATOM 360 O SER A 365 2.769 -4.939 -2.908 1.00 0.00 O ATOM 361 CB SER A 365 4.940 -5.112 -5.516 1.00 0.00 C ATOM 362 OG SER A 365 3.705 -4.876 -6.168 1.00 0.00 O ATOM 0 H SER A 365 6.796 -5.524 -3.910 1.00 0.00 H new ATOM 0 HA SER A 365 4.627 -3.641 -3.981 1.00 0.00 H new ATOM 0 HB2 SER A 365 5.732 -4.554 -6.017 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.198 -6.168 -5.590 1.00 0.00 H new ATOM 0 HG SER A 365 3.774 -5.145 -7.108 1.00 0.00 H new ATOM 368 N ASP A 366 3.998 -6.800 -3.204 1.00 0.00 N ATOM 369 CA ASP A 366 3.035 -7.673 -2.543 1.00 0.00 C ATOM 370 C ASP A 366 2.623 -7.102 -1.190 1.00 0.00 C ATOM 371 O ASP A 366 1.437 -7.030 -0.872 1.00 0.00 O ATOM 372 CB ASP A 366 3.624 -9.073 -2.362 1.00 0.00 C ATOM 373 CG ASP A 366 2.556 -10.126 -2.140 1.00 0.00 C ATOM 374 OD1 ASP A 366 1.455 -9.766 -1.672 1.00 0.00 O ATOM 375 OD2 ASP A 366 2.821 -11.310 -2.436 1.00 0.00 O ATOM 0 H ASP A 366 4.831 -7.276 -3.549 1.00 0.00 H new ATOM 0 HA ASP A 366 2.149 -7.739 -3.174 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.210 -9.334 -3.243 1.00 0.00 H new ATOM 0 HB3 ASP A 366 4.308 -9.069 -1.514 1.00 0.00 H new ATOM 380 N GLU A 367 3.611 -6.698 -0.398 1.00 0.00 N ATOM 381 CA GLU A 367 3.351 -6.135 0.921 1.00 0.00 C ATOM 382 C GLU A 367 2.340 -4.995 0.836 1.00 0.00 C ATOM 383 O GLU A 367 1.549 -4.782 1.756 1.00 0.00 O ATOM 384 CB GLU A 367 4.651 -5.631 1.552 1.00 0.00 C ATOM 385 CG GLU A 367 5.604 -6.745 1.952 1.00 0.00 C ATOM 386 CD GLU A 367 5.356 -7.246 3.362 1.00 0.00 C ATOM 387 OE1 GLU A 367 4.317 -7.901 3.586 1.00 0.00 O ATOM 388 OE2 GLU A 367 6.202 -6.982 4.242 1.00 0.00 O ATOM 0 H GLU A 367 4.599 -6.750 -0.647 1.00 0.00 H new ATOM 0 HA GLU A 367 2.934 -6.923 1.547 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.154 -4.969 0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.411 -5.036 2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.502 -7.574 1.252 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.630 -6.386 1.873 1.00 0.00 H new ATOM 395 N LEU A 368 2.372 -4.265 -0.273 1.00 0.00 N ATOM 396 CA LEU A 368 1.459 -3.146 -0.479 1.00 0.00 C ATOM 397 C LEU A 368 0.121 -3.629 -1.029 1.00 0.00 C ATOM 398 O LEU A 368 -0.940 -3.184 -0.590 1.00 0.00 O ATOM 399 CB LEU A 368 2.079 -2.127 -1.437 1.00 0.00 C ATOM 400 CG LEU A 368 1.102 -1.172 -2.125 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.587 -0.134 -1.139 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.766 -0.496 -3.315 1.00 0.00 C ATOM 0 H LEU A 368 3.020 -4.428 -1.044 1.00 0.00 H new ATOM 0 HA LEU A 368 1.284 -2.670 0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.807 -1.534 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.629 -2.669 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 368 0.253 -1.751 -2.489 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.107 0.537 -1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 368 0.073 -0.635 -0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.425 0.441 -0.745 1.00 0.00 H new ATOM 0 HD21 LEU A 368 1.056 0.180 -3.792 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.633 0.070 -2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 368 2.085 -1.253 -4.032 1.00 0.00 H new ATOM 414 N SER A 369 0.178 -4.544 -1.992 1.00 0.00 N ATOM 415 CA SER A 369 -1.030 -5.087 -2.603 1.00 0.00 C ATOM 416 C SER A 369 -1.926 -5.735 -1.552 1.00 0.00 C ATOM 417 O SER A 369 -3.140 -5.526 -1.542 1.00 0.00 O ATOM 418 CB SER A 369 -0.665 -6.111 -3.680 1.00 0.00 C ATOM 419 OG SER A 369 -1.799 -6.462 -4.455 1.00 0.00 O ATOM 0 H SER A 369 1.047 -4.925 -2.366 1.00 0.00 H new ATOM 0 HA SER A 369 -1.577 -4.264 -3.064 1.00 0.00 H new ATOM 0 HB2 SER A 369 0.110 -5.701 -4.328 1.00 0.00 H new ATOM 0 HB3 SER A 369 -0.250 -7.004 -3.212 1.00 0.00 H new ATOM 0 HG SER A 369 -1.539 -7.116 -5.137 1.00 0.00 H new ATOM 425 N ARG A 370 -1.320 -6.522 -0.670 1.00 0.00 N ATOM 426 CA ARG A 370 -2.062 -7.202 0.385 1.00 0.00 C ATOM 427 C ARG A 370 -2.795 -6.197 1.268 1.00 0.00 C ATOM 428 O ARG A 370 -3.864 -6.490 1.805 1.00 0.00 O ATOM 429 CB ARG A 370 -1.118 -8.052 1.236 1.00 0.00 C ATOM 430 CG ARG A 370 -0.091 -7.237 2.006 1.00 0.00 C ATOM 431 CD ARG A 370 0.736 -8.114 2.932 1.00 0.00 C ATOM 432 NE ARG A 370 -0.096 -8.833 3.893 1.00 0.00 N ATOM 433 CZ ARG A 370 -0.687 -9.993 3.631 1.00 0.00 C ATOM 434 NH1 ARG A 370 -0.539 -10.563 2.443 1.00 0.00 N ATOM 435 NH2 ARG A 370 -1.429 -10.585 4.558 1.00 0.00 N ATOM 0 H ARG A 370 -0.317 -6.705 -0.665 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.800 -7.852 -0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.707 -8.638 1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.598 -8.759 0.590 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.567 -6.724 1.305 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.598 -6.468 2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 370 1.306 -8.830 2.340 1.00 0.00 H new ATOM 0 HD3 ARG A 370 1.457 -7.497 3.468 1.00 0.00 H new ATOM 0 HE ARG A 370 -0.231 -8.421 4.817 1.00 0.00 H new ATOM 0 HH11 ARG A 370 0.030 -10.110 1.728 1.00 0.00 H new ATOM 0 HH12 ARG A 370 -0.994 -11.454 2.245 1.00 0.00 H new ATOM 0 HH21 ARG A 370 -1.546 -10.149 5.473 1.00 0.00 H new ATOM 0 HH22 ARG A 370 -1.883 -11.476 4.356 1.00 0.00 H new ATOM 449 N HIS A 371 -2.213 -5.011 1.415 1.00 0.00 N ATOM 450 CA HIS A 371 -2.811 -3.962 2.234 1.00 0.00 C ATOM 451 C HIS A 371 -4.023 -3.352 1.535 1.00 0.00 C ATOM 452 O HIS A 371 -5.081 -3.186 2.141 1.00 0.00 O ATOM 453 CB HIS A 371 -1.781 -2.873 2.537 1.00 0.00 C ATOM 454 CG HIS A 371 -2.392 -1.554 2.895 1.00 0.00 C ATOM 455 ND1 HIS A 371 -3.201 -1.373 3.996 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.307 -0.346 2.290 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.589 -0.111 4.053 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.059 0.534 3.029 1.00 0.00 N ATOM 0 H HIS A 371 -1.328 -4.752 0.978 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.141 -4.410 3.171 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.145 -3.204 3.358 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.137 -2.742 1.668 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.751 -0.117 1.393 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -4.230 0.320 4.808 1.00 0.00 H new ATOM 0 HE2 HIS A 371 -3.187 1.524 2.821 1.00 0.00 H new ATOM 466 N ARG A 372 -3.859 -3.020 0.259 1.00 0.00 N ATOM 467 CA ARG A 372 -4.939 -2.427 -0.521 1.00 0.00 C ATOM 468 C ARG A 372 -6.258 -3.147 -0.258 1.00 0.00 C ATOM 469 O ARG A 372 -7.332 -2.556 -0.369 1.00 0.00 O ATOM 470 CB ARG A 372 -4.606 -2.478 -2.013 1.00 0.00 C ATOM 471 CG ARG A 372 -3.330 -1.737 -2.378 1.00 0.00 C ATOM 472 CD ARG A 372 -3.579 -0.246 -2.544 1.00 0.00 C ATOM 473 NE ARG A 372 -4.173 0.068 -3.841 1.00 0.00 N ATOM 474 CZ ARG A 372 -3.540 -0.095 -4.998 1.00 0.00 C ATOM 475 NH1 ARG A 372 -2.302 -0.568 -5.019 1.00 0.00 N ATOM 476 NH2 ARG A 372 -4.147 0.214 -6.137 1.00 0.00 N ATOM 0 H ARG A 372 -2.989 -3.151 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 372 -5.046 -1.386 -0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.512 -3.520 -2.320 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.437 -2.053 -2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.580 -1.898 -1.603 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -2.924 -2.144 -3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.239 0.102 -1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.638 0.293 -2.436 1.00 0.00 H new ATOM 0 HE ARG A 372 -5.126 0.432 -3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -1.833 -0.808 -4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -1.818 -0.692 -5.909 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -5.100 0.577 -6.125 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -3.660 0.089 -7.025 1.00 0.00 H new ATOM 490 N ARG A 373 -6.169 -4.426 0.090 1.00 0.00 N ATOM 491 CA ARG A 373 -7.355 -5.227 0.367 1.00 0.00 C ATOM 492 C ARG A 373 -8.257 -4.531 1.383 1.00 0.00 C ATOM 493 O ARG A 373 -9.474 -4.473 1.210 1.00 0.00 O ATOM 494 CB ARG A 373 -6.954 -6.609 0.889 1.00 0.00 C ATOM 495 CG ARG A 373 -6.164 -7.432 -0.115 1.00 0.00 C ATOM 496 CD ARG A 373 -6.111 -8.898 0.286 1.00 0.00 C ATOM 497 NE ARG A 373 -5.103 -9.636 -0.470 1.00 0.00 N ATOM 498 CZ ARG A 373 -5.036 -10.963 -0.505 1.00 0.00 C ATOM 499 NH1 ARG A 373 -5.915 -11.692 0.167 1.00 0.00 N ATOM 500 NH2 ARG A 373 -4.089 -11.562 -1.216 1.00 0.00 N ATOM 0 H ARG A 373 -5.288 -4.930 0.187 1.00 0.00 H new ATOM 0 HA ARG A 373 -7.908 -5.344 -0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.360 -6.488 1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.853 -7.158 1.169 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.619 -7.340 -1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.151 -7.038 -0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.893 -8.975 1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -7.089 -9.353 0.127 1.00 0.00 H new ATOM 0 HE ARG A 373 -4.413 -9.104 -1.000 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -6.645 -11.235 0.713 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -5.861 -12.710 0.138 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -3.412 -11.004 -1.736 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -4.038 -12.580 -1.242 1.00 0.00 H new ATOM 514 N SER A 374 -7.650 -4.004 2.441 1.00 0.00 N ATOM 515 CA SER A 374 -8.398 -3.315 3.487 1.00 0.00 C ATOM 516 C SER A 374 -9.365 -2.300 2.884 1.00 0.00 C ATOM 517 O SER A 374 -10.439 -2.049 3.430 1.00 0.00 O ATOM 518 CB SER A 374 -7.440 -2.614 4.451 1.00 0.00 C ATOM 519 OG SER A 374 -8.073 -2.336 5.688 1.00 0.00 O ATOM 0 H SER A 374 -6.643 -4.041 2.597 1.00 0.00 H new ATOM 0 HA SER A 374 -8.975 -4.058 4.037 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.565 -3.242 4.620 1.00 0.00 H new ATOM 0 HB3 SER A 374 -7.085 -1.685 4.004 1.00 0.00 H new ATOM 0 HG SER A 374 -7.439 -1.889 6.287 1.00 0.00 H new ATOM 525 N HIS A 375 -8.974 -1.719 1.754 1.00 0.00 N ATOM 526 CA HIS A 375 -9.805 -0.731 1.076 1.00 0.00 C ATOM 527 C HIS A 375 -10.636 -1.384 -0.025 1.00 0.00 C ATOM 528 O HIS A 375 -10.181 -2.315 -0.690 1.00 0.00 O ATOM 529 CB HIS A 375 -8.936 0.379 0.484 1.00 0.00 C ATOM 530 CG HIS A 375 -7.898 0.896 1.433 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.196 1.716 2.500 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.559 0.705 1.470 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.085 2.008 3.153 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.077 1.406 2.548 1.00 0.00 N ATOM 0 H HIS A 375 -8.088 -1.915 1.289 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.483 -0.298 1.811 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.443 0.004 -0.413 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.577 1.205 0.174 1.00 0.00 H new ATOM 0 HD1 HIS A 375 -9.129 2.046 2.747 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.977 0.112 0.780 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -7.013 2.632 4.031 1.00 0.00 H new