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= -0.818 USER MOD Set 1.2: A 358 CYS SG : rot 120:sc= 0.167 USER MOD Set 1.3: A 371 HIS : no HE2:sc= -0.468 K(o=-0.85,f=-2.7) USER MOD Set 1.4: A 375 HIS : no HD1:sc= 0.27 K(o=-0.85,f=-3.8) USER MOD Single : A 349 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00835) USER MOD Single : A 354 THR OG1 : rot 180:sc= 0 USER MOD Single : A 363 SER OG : rot 180:sc= 0 USER MOD Single : A 365 SER OG : rot 180:sc= -0.0174 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 10.442 2.344 1.967 1.00 0.00 N ATOM 103 CA LYS A 349 9.221 1.787 1.397 1.00 0.00 C ATOM 104 C LYS A 349 8.679 2.686 0.290 1.00 0.00 C ATOM 105 O LYS A 349 7.928 3.630 0.537 1.00 0.00 O ATOM 106 CB LYS A 349 8.162 1.605 2.486 1.00 0.00 C ATOM 107 CG LYS A 349 8.648 0.799 3.678 1.00 0.00 C ATOM 108 CD LYS A 349 7.690 0.909 4.853 1.00 0.00 C ATOM 109 CE LYS A 349 8.248 0.226 6.092 1.00 0.00 C ATOM 110 NZ LYS A 349 8.318 -1.252 5.928 1.00 0.00 N ATOM 0 HA LYS A 349 9.461 0.815 0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.835 2.586 2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.291 1.111 2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 349 8.755 -0.247 3.392 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.635 1.150 3.978 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.498 1.960 5.071 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.733 0.459 4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 349 9.244 0.615 6.303 1.00 0.00 H new ATOM 0 HE3 LYS A 349 7.623 0.467 6.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 8.655 -1.684 6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 7.373 -1.621 5.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 8.975 -1.485 5.156 1.00 0.00 H new ATOM 124 N PRO A 350 9.065 2.388 -0.959 1.00 0.00 N ATOM 125 CA PRO A 350 8.627 3.156 -2.128 1.00 0.00 C ATOM 126 C PRO A 350 7.147 2.954 -2.433 1.00 0.00 C ATOM 127 O PRO A 350 6.462 3.877 -2.875 1.00 0.00 O ATOM 128 CB PRO A 350 9.488 2.596 -3.263 1.00 0.00 C ATOM 129 CG PRO A 350 9.844 1.218 -2.824 1.00 0.00 C ATOM 130 CD PRO A 350 9.959 1.277 -1.326 1.00 0.00 C ATOM 0 HA PRO A 350 8.742 4.229 -1.977 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.940 2.582 -4.205 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.379 3.204 -3.421 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.081 0.502 -3.129 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.782 0.895 -3.275 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.648 0.341 -0.862 1.00 0.00 H new ATOM 0 HD3 PRO A 350 10.985 1.465 -1.009 1.00 0.00 H new ATOM 138 N PHE A 351 6.658 1.742 -2.193 1.00 0.00 N ATOM 139 CA PHE A 351 5.258 1.419 -2.443 1.00 0.00 C ATOM 140 C PHE A 351 4.347 2.161 -1.470 1.00 0.00 C ATOM 141 O PHE A 351 4.227 1.784 -0.304 1.00 0.00 O ATOM 142 CB PHE A 351 5.031 -0.089 -2.323 1.00 0.00 C ATOM 143 CG PHE A 351 5.788 -0.893 -3.342 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.220 -1.190 -4.570 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.067 -1.351 -3.071 1.00 0.00 C ATOM 146 CE1 PHE A 351 5.913 -1.928 -5.510 1.00 0.00 C ATOM 147 CE2 PHE A 351 7.766 -2.089 -4.007 1.00 0.00 C ATOM 148 CZ PHE A 351 7.188 -2.380 -5.228 1.00 0.00 C ATOM 0 H PHE A 351 7.210 0.967 -1.826 1.00 0.00 H new ATOM 0 HA PHE A 351 5.013 1.736 -3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.324 -0.414 -1.325 1.00 0.00 H new ATOM 0 HB3 PHE A 351 3.966 -0.297 -2.426 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.223 -0.840 -4.795 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.523 -1.129 -2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.459 -2.151 -6.464 1.00 0.00 H new ATOM 0 HE2 PHE A 351 8.763 -2.438 -3.784 1.00 0.00 H new ATOM 0 HZ PHE A 351 7.731 -2.959 -5.960 1.00 0.00 H new ATOM 158 N ALA A 352 3.706 3.219 -1.957 1.00 0.00 N ATOM 159 CA ALA A 352 2.805 4.013 -1.132 1.00 0.00 C ATOM 160 C ALA A 352 1.350 3.775 -1.523 1.00 0.00 C ATOM 161 O ALA A 352 0.992 3.852 -2.698 1.00 0.00 O ATOM 162 CB ALA A 352 3.149 5.491 -1.246 1.00 0.00 C ATOM 0 H ALA A 352 3.795 3.546 -2.919 1.00 0.00 H new ATOM 0 HA ALA A 352 2.931 3.701 -0.095 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.468 6.072 -0.624 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.174 5.653 -0.911 1.00 0.00 H new ATOM 0 HB3 ALA A 352 3.052 5.808 -2.284 1.00 0.00 H new ATOM 168 N CYS A 353 0.516 3.485 -0.530 1.00 0.00 N ATOM 169 CA CYS A 353 -0.900 3.235 -0.769 1.00 0.00 C ATOM 170 C CYS A 353 -1.497 4.309 -1.674 1.00 0.00 C ATOM 171 O CYS A 353 -1.100 5.473 -1.621 1.00 0.00 O ATOM 172 CB CYS A 353 -1.662 3.188 0.557 1.00 0.00 C ATOM 173 SG CYS A 353 -3.459 2.950 0.373 1.00 0.00 S ATOM 0 H CYS A 353 0.797 3.417 0.448 1.00 0.00 H new ATOM 0 HA CYS A 353 -0.994 2.271 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.260 2.379 1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.483 4.116 1.100 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.047 3.194 1.506 1.00 0.00 H new ATOM 178 N THR A 354 -2.454 3.909 -2.506 1.00 0.00 N ATOM 179 CA THR A 354 -3.106 4.835 -3.423 1.00 0.00 C ATOM 180 C THR A 354 -4.351 5.448 -2.793 1.00 0.00 C ATOM 181 O THR A 354 -4.701 6.594 -3.075 1.00 0.00 O ATOM 182 CB THR A 354 -3.500 4.138 -4.739 1.00 0.00 C ATOM 183 OG1 THR A 354 -2.349 3.532 -5.336 1.00 0.00 O ATOM 184 CG2 THR A 354 -4.120 5.131 -5.712 1.00 0.00 C ATOM 0 H THR A 354 -2.795 2.949 -2.563 1.00 0.00 H new ATOM 0 HA THR A 354 -2.386 5.624 -3.640 1.00 0.00 H new ATOM 0 HB THR A 354 -4.237 3.368 -4.511 1.00 0.00 H new ATOM 0 HG1 THR A 354 -2.608 3.090 -6.171 1.00 0.00 H new ATOM 0 HG21 THR A 354 -4.390 4.616 -6.634 1.00 0.00 H new ATOM 0 HG22 THR A 354 -5.013 5.569 -5.266 1.00 0.00 H new ATOM 0 HG23 THR A 354 -3.401 5.920 -5.934 1.00 0.00 H new ATOM 192 N TRP A 355 -5.016 4.679 -1.939 1.00 0.00 N ATOM 193 CA TRP A 355 -6.223 5.148 -1.268 1.00 0.00 C ATOM 194 C TRP A 355 -6.017 6.544 -0.690 1.00 0.00 C ATOM 195 O TRP A 355 -4.956 6.872 -0.159 1.00 0.00 O ATOM 196 CB TRP A 355 -6.624 4.177 -0.156 1.00 0.00 C ATOM 197 CG TRP A 355 -7.864 4.591 0.576 1.00 0.00 C ATOM 198 CD1 TRP A 355 -7.940 5.430 1.651 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.206 4.182 0.288 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.248 5.568 2.048 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.044 4.814 1.228 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.781 3.347 -0.673 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.425 4.633 1.233 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.151 3.169 -0.667 1.00 0.00 C ATOM 205 CH2 TRP A 355 -11.961 3.810 0.280 1.00 0.00 C ATOM 0 H TRP A 355 -4.740 3.728 -1.695 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.024 5.195 -2.006 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.778 3.187 -0.586 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.802 4.091 0.555 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.096 5.914 2.120 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.573 6.140 2.828 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.165 2.849 -1.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.051 5.125 1.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.606 2.525 -1.405 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.029 3.651 0.257 1.00 0.00 H new ATOM 216 N PRO A 356 -7.055 7.388 -0.795 1.00 0.00 N ATOM 217 CA PRO A 356 -7.011 8.762 -0.287 1.00 0.00 C ATOM 218 C PRO A 356 -6.994 8.817 1.236 1.00 0.00 C ATOM 219 O PRO A 356 -7.696 8.058 1.903 1.00 0.00 O ATOM 220 CB PRO A 356 -8.301 9.382 -0.830 1.00 0.00 C ATOM 221 CG PRO A 356 -9.222 8.227 -1.029 1.00 0.00 C ATOM 222 CD PRO A 356 -8.350 7.065 -1.416 1.00 0.00 C ATOM 0 HA PRO A 356 -6.106 9.283 -0.600 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.718 10.105 -0.129 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.122 9.912 -1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.779 8.010 -0.118 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -9.955 8.441 -1.807 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.750 6.122 -1.044 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.264 6.970 -2.498 1.00 0.00 H new ATOM 230 N GLY A 357 -6.187 9.722 1.782 1.00 0.00 N ATOM 231 CA GLY A 357 -6.093 9.859 3.224 1.00 0.00 C ATOM 232 C GLY A 357 -5.132 8.863 3.841 1.00 0.00 C ATOM 233 O GLY A 357 -4.366 9.204 4.742 1.00 0.00 O ATOM 0 H GLY A 357 -5.597 10.363 1.251 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.769 10.871 3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.081 9.725 3.663 1.00 0.00 H new ATOM 237 N CYS A 358 -5.171 7.627 3.355 1.00 0.00 N ATOM 238 CA CYS A 358 -4.299 6.576 3.865 1.00 0.00 C ATOM 239 C CYS A 358 -2.832 6.934 3.646 1.00 0.00 C ATOM 240 O CYS A 358 -2.487 7.632 2.694 1.00 0.00 O ATOM 241 CB CYS A 358 -4.617 5.244 3.183 1.00 0.00 C ATOM 242 SG CYS A 358 -3.759 3.812 3.911 1.00 0.00 S ATOM 0 H CYS A 358 -5.798 7.329 2.608 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.476 6.479 4.936 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.692 5.072 3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.351 5.316 2.128 1.00 0.00 H new ATOM 0 HG CYS A 358 -4.635 2.955 4.344 1.00 0.00 H new ATOM 247 N GLY A 359 -1.971 6.449 4.536 1.00 0.00 N ATOM 248 CA GLY A 359 -0.551 6.727 4.423 1.00 0.00 C ATOM 249 C GLY A 359 0.305 5.521 4.754 1.00 0.00 C ATOM 250 O GLY A 359 1.290 5.632 5.483 1.00 0.00 O ATOM 0 H GLY A 359 -2.232 5.869 5.333 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.329 7.059 3.409 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.291 7.548 5.091 1.00 0.00 H new ATOM 254 N TRP A 360 -0.073 4.365 4.219 1.00 0.00 N ATOM 255 CA TRP A 360 0.667 3.132 4.464 1.00 0.00 C ATOM 256 C TRP A 360 1.626 2.836 3.316 1.00 0.00 C ATOM 257 O TRP A 360 1.240 2.873 2.148 1.00 0.00 O ATOM 258 CB TRP A 360 -0.300 1.962 4.652 1.00 0.00 C ATOM 259 CG TRP A 360 -0.756 1.791 6.069 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.791 2.439 6.681 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.192 0.915 7.051 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.903 2.020 7.985 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.935 1.084 8.236 1.00 0.00 C ATOM 264 CE3 TRP A 360 0.867 0.003 7.045 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.651 0.375 9.400 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.148 -0.699 8.201 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.392 -0.511 9.365 1.00 0.00 C ATOM 0 H TRP A 360 -0.887 4.256 3.614 1.00 0.00 H new ATOM 0 HA TRP A 360 1.250 3.262 5.376 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.170 2.113 4.013 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.183 1.043 4.320 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.428 3.173 6.209 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.595 2.352 8.657 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.455 -0.150 6.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.233 0.519 10.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 1.965 -1.405 8.207 1.00 0.00 H new ATOM 0 HH2 TRP A 360 0.637 -1.076 10.252 1.00 0.00 H new ATOM 278 N ARG A 361 2.877 2.542 3.656 1.00 0.00 N ATOM 279 CA ARG A 361 3.891 2.240 2.653 1.00 0.00 C ATOM 280 C ARG A 361 4.480 0.851 2.877 1.00 0.00 C ATOM 281 O ARG A 361 4.296 0.250 3.935 1.00 0.00 O ATOM 282 CB ARG A 361 5.003 3.290 2.690 1.00 0.00 C ATOM 283 CG ARG A 361 4.526 4.695 2.362 1.00 0.00 C ATOM 284 CD ARG A 361 5.684 5.598 1.965 1.00 0.00 C ATOM 285 NE ARG A 361 5.334 7.012 2.062 1.00 0.00 N ATOM 286 CZ ARG A 361 6.216 7.998 1.942 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.494 7.724 1.721 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.820 9.260 2.043 1.00 0.00 N ATOM 0 H ARG A 361 3.212 2.507 4.619 1.00 0.00 H new ATOM 0 HA ARG A 361 3.415 2.260 1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.456 3.292 3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.783 3.006 1.983 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.800 4.654 1.550 1.00 0.00 H new ATOM 0 HG3 ARG A 361 4.013 5.117 3.226 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.541 5.392 2.607 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.988 5.369 0.944 1.00 0.00 H new ATOM 0 HE ARG A 361 4.358 7.256 2.231 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.802 6.755 1.643 1.00 0.00 H new ATOM 0 HH12 ARG A 361 8.170 8.483 1.629 1.00 0.00 H new ATOM 0 HH21 ARG A 361 4.837 9.474 2.213 1.00 0.00 H new ATOM 0 HH22 ARG A 361 6.498 10.016 1.951 1.00 0.00 H new ATOM 302 N PHE A 362 5.189 0.346 1.872 1.00 0.00 N ATOM 303 CA PHE A 362 5.804 -0.974 1.958 1.00 0.00 C ATOM 304 C PHE A 362 7.066 -1.042 1.103 1.00 0.00 C ATOM 305 O PHE A 362 7.226 -0.278 0.151 1.00 0.00 O ATOM 306 CB PHE A 362 4.813 -2.051 1.512 1.00 0.00 C ATOM 307 CG PHE A 362 3.457 -1.917 2.144 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.545 -0.988 1.668 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.093 -2.720 3.213 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.297 -0.862 2.248 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.846 -2.599 3.797 1.00 0.00 C ATOM 312 CZ PHE A 362 0.947 -1.669 3.313 1.00 0.00 C ATOM 0 H PHE A 362 5.352 0.831 0.989 1.00 0.00 H new ATOM 0 HA PHE A 362 6.080 -1.152 2.997 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.706 -2.008 0.428 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.222 -3.032 1.753 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.813 -0.356 0.835 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.792 -3.449 3.595 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.596 -0.133 1.869 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.575 -3.231 4.630 1.00 0.00 H new ATOM 0 HZ PHE A 362 -0.028 -1.573 3.767 1.00 0.00 H new ATOM 322 N SER A 363 7.959 -1.963 1.450 1.00 0.00 N ATOM 323 CA SER A 363 9.209 -2.129 0.718 1.00 0.00 C ATOM 324 C SER A 363 8.983 -2.909 -0.574 1.00 0.00 C ATOM 325 O SER A 363 9.596 -2.619 -1.601 1.00 0.00 O ATOM 326 CB SER A 363 10.242 -2.850 1.588 1.00 0.00 C ATOM 327 OG SER A 363 11.360 -3.257 0.819 1.00 0.00 O ATOM 0 H SER A 363 7.840 -2.606 2.233 1.00 0.00 H new ATOM 0 HA SER A 363 9.586 -1.139 0.463 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.570 -2.190 2.391 1.00 0.00 H new ATOM 0 HB3 SER A 363 9.783 -3.720 2.057 1.00 0.00 H new ATOM 0 HG SER A 363 12.006 -3.714 1.397 1.00 0.00 H new ATOM 333 N ARG A 364 8.098 -3.899 -0.513 1.00 0.00 N ATOM 334 CA ARG A 364 7.791 -4.721 -1.676 1.00 0.00 C ATOM 335 C ARG A 364 6.412 -4.380 -2.235 1.00 0.00 C ATOM 336 O ARG A 364 5.584 -3.784 -1.547 1.00 0.00 O ATOM 337 CB ARG A 364 7.852 -6.205 -1.309 1.00 0.00 C ATOM 338 CG ARG A 364 9.237 -6.674 -0.896 1.00 0.00 C ATOM 339 CD ARG A 364 9.169 -7.944 -0.062 1.00 0.00 C ATOM 340 NE ARG A 364 10.474 -8.312 0.481 1.00 0.00 N ATOM 341 CZ ARG A 364 10.669 -9.350 1.287 1.00 0.00 C ATOM 342 NH1 ARG A 364 9.648 -10.118 1.642 1.00 0.00 N ATOM 343 NH2 ARG A 364 11.886 -9.621 1.740 1.00 0.00 N ATOM 0 H ARG A 364 7.581 -4.151 0.330 1.00 0.00 H new ATOM 0 HA ARG A 364 8.536 -4.513 -2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.154 -6.398 -0.494 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.517 -6.795 -2.162 1.00 0.00 H new ATOM 0 HG2 ARG A 364 9.842 -6.853 -1.785 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.733 -5.889 -0.326 1.00 0.00 H new ATOM 0 HD2 ARG A 364 8.462 -7.803 0.756 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.788 -8.761 -0.675 1.00 0.00 H new ATOM 0 HE ARG A 364 11.280 -7.741 0.227 1.00 0.00 H new ATOM 0 HH11 ARG A 364 8.711 -9.912 1.296 1.00 0.00 H new ATOM 0 HH12 ARG A 364 9.800 -10.914 2.261 1.00 0.00 H new ATOM 0 HH21 ARG A 364 12.674 -9.032 1.470 1.00 0.00 H new ATOM 0 HH22 ARG A 364 12.034 -10.418 2.359 1.00 0.00 H new ATOM 357 N SER A 365 6.175 -4.763 -3.485 1.00 0.00 N ATOM 358 CA SER A 365 4.898 -4.494 -4.137 1.00 0.00 C ATOM 359 C SER A 365 3.793 -5.366 -3.549 1.00 0.00 C ATOM 360 O SER A 365 2.658 -4.921 -3.384 1.00 0.00 O ATOM 361 CB SER A 365 5.010 -4.738 -5.643 1.00 0.00 C ATOM 362 OG SER A 365 5.060 -6.125 -5.933 1.00 0.00 O ATOM 0 H SER A 365 6.849 -5.260 -4.067 1.00 0.00 H new ATOM 0 HA SER A 365 4.642 -3.449 -3.963 1.00 0.00 H new ATOM 0 HB2 SER A 365 4.158 -4.287 -6.152 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.906 -4.250 -6.028 1.00 0.00 H new ATOM 0 HG SER A 365 5.130 -6.254 -6.902 1.00 0.00 H new ATOM 368 N ASP A 366 4.135 -6.611 -3.236 1.00 0.00 N ATOM 369 CA ASP A 366 3.174 -7.547 -2.665 1.00 0.00 C ATOM 370 C ASP A 366 2.670 -7.052 -1.313 1.00 0.00 C ATOM 371 O ASP A 366 1.471 -7.081 -1.038 1.00 0.00 O ATOM 372 CB ASP A 366 3.806 -8.931 -2.513 1.00 0.00 C ATOM 373 CG ASP A 366 2.859 -9.935 -1.885 1.00 0.00 C ATOM 374 OD1 ASP A 366 2.351 -9.659 -0.777 1.00 0.00 O ATOM 375 OD2 ASP A 366 2.625 -10.995 -2.501 1.00 0.00 O ATOM 0 H ASP A 366 5.071 -6.995 -3.368 1.00 0.00 H new ATOM 0 HA ASP A 366 2.325 -7.617 -3.345 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.118 -9.294 -3.492 1.00 0.00 H new ATOM 0 HB3 ASP A 366 4.704 -8.852 -1.901 1.00 0.00 H new ATOM 380 N GLU A 367 3.595 -6.600 -0.472 1.00 0.00 N ATOM 381 CA GLU A 367 3.245 -6.101 0.852 1.00 0.00 C ATOM 382 C GLU A 367 2.208 -4.985 0.756 1.00 0.00 C ATOM 383 O GLU A 367 1.341 -4.851 1.622 1.00 0.00 O ATOM 384 CB GLU A 367 4.492 -5.592 1.577 1.00 0.00 C ATOM 385 CG GLU A 367 5.456 -6.696 1.978 1.00 0.00 C ATOM 386 CD GLU A 367 6.241 -6.359 3.231 1.00 0.00 C ATOM 387 OE1 GLU A 367 5.659 -5.745 4.149 1.00 0.00 O ATOM 388 OE2 GLU A 367 7.439 -6.709 3.292 1.00 0.00 O ATOM 0 H GLU A 367 4.592 -6.569 -0.684 1.00 0.00 H new ATOM 0 HA GLU A 367 2.815 -6.926 1.420 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.012 -4.883 0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.186 -5.047 2.470 1.00 0.00 H new ATOM 0 HG2 GLU A 367 4.899 -7.619 2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.150 -6.883 1.158 1.00 0.00 H new ATOM 395 N LEU A 368 2.304 -4.187 -0.301 1.00 0.00 N ATOM 396 CA LEU A 368 1.375 -3.081 -0.511 1.00 0.00 C ATOM 397 C LEU A 368 0.053 -3.582 -1.083 1.00 0.00 C ATOM 398 O LEU A 368 -1.020 -3.155 -0.657 1.00 0.00 O ATOM 399 CB LEU A 368 1.991 -2.045 -1.452 1.00 0.00 C ATOM 400 CG LEU A 368 1.008 -1.103 -2.148 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.517 -0.034 -1.183 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.654 -0.465 -3.370 1.00 0.00 C ATOM 0 H LEU A 368 3.015 -4.284 -1.026 1.00 0.00 H new ATOM 0 HA LEU A 368 1.178 -2.615 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.700 -1.443 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.562 -2.572 -2.217 1.00 0.00 H new ATOM 0 HG LEU A 368 0.149 -1.686 -2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.181 0.627 -1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 368 0.015 -0.508 -0.340 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.365 0.546 -0.820 1.00 0.00 H new ATOM 0 HD21 LEU A 368 0.940 0.202 -3.853 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.531 0.104 -3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 368 1.954 -1.244 -4.071 1.00 0.00 H new ATOM 414 N SER A 369 0.138 -4.493 -2.047 1.00 0.00 N ATOM 415 CA SER A 369 -1.052 -5.051 -2.679 1.00 0.00 C ATOM 416 C SER A 369 -1.957 -5.711 -1.643 1.00 0.00 C ATOM 417 O SER A 369 -3.174 -5.521 -1.654 1.00 0.00 O ATOM 418 CB SER A 369 -0.657 -6.069 -3.750 1.00 0.00 C ATOM 419 OG SER A 369 -1.781 -6.467 -4.515 1.00 0.00 O ATOM 0 H SER A 369 1.019 -4.860 -2.408 1.00 0.00 H new ATOM 0 HA SER A 369 -1.601 -4.235 -3.149 1.00 0.00 H new ATOM 0 HB2 SER A 369 0.099 -5.637 -4.406 1.00 0.00 H new ATOM 0 HB3 SER A 369 -0.207 -6.942 -3.278 1.00 0.00 H new ATOM 0 HG SER A 369 -1.502 -7.117 -5.193 1.00 0.00 H new ATOM 425 N ARG A 370 -1.355 -6.488 -0.749 1.00 0.00 N ATOM 426 CA ARG A 370 -2.105 -7.178 0.294 1.00 0.00 C ATOM 427 C ARG A 370 -2.809 -6.179 1.208 1.00 0.00 C ATOM 428 O ARG A 370 -3.872 -6.467 1.759 1.00 0.00 O ATOM 429 CB ARG A 370 -1.175 -8.071 1.116 1.00 0.00 C ATOM 430 CG ARG A 370 -0.111 -7.301 1.881 1.00 0.00 C ATOM 431 CD ARG A 370 0.318 -8.042 3.137 1.00 0.00 C ATOM 432 NE ARG A 370 1.291 -7.282 3.917 1.00 0.00 N ATOM 433 CZ ARG A 370 0.981 -6.205 4.631 1.00 0.00 C ATOM 434 NH1 ARG A 370 -0.269 -5.766 4.664 1.00 0.00 N ATOM 435 NH2 ARG A 370 1.922 -5.567 5.314 1.00 0.00 N ATOM 0 H ARG A 370 -0.349 -6.656 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.860 -7.799 -0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.771 -8.650 1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.688 -8.784 0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.755 -7.139 1.239 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.496 -6.317 2.151 1.00 0.00 H new ATOM 0 HD2 ARG A 370 -0.558 -8.249 3.752 1.00 0.00 H new ATOM 0 HD3 ARG A 370 0.748 -9.005 2.861 1.00 0.00 H new ATOM 0 HE ARG A 370 2.262 -7.595 3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 370 -0.995 -6.255 4.141 1.00 0.00 H new ATOM 0 HH12 ARG A 370 -0.505 -4.939 5.213 1.00 0.00 H new ATOM 0 HH21 ARG A 370 2.885 -5.903 5.292 1.00 0.00 H new ATOM 0 HH22 ARG A 370 1.683 -4.740 5.862 1.00 0.00 H new ATOM 449 N HIS A 371 -2.208 -5.004 1.366 1.00 0.00 N ATOM 450 CA HIS A 371 -2.777 -3.962 2.214 1.00 0.00 C ATOM 451 C HIS A 371 -3.976 -3.305 1.537 1.00 0.00 C ATOM 452 O HIS A 371 -4.972 -2.988 2.188 1.00 0.00 O ATOM 453 CB HIS A 371 -1.719 -2.907 2.541 1.00 0.00 C ATOM 454 CG HIS A 371 -2.296 -1.578 2.918 1.00 0.00 C ATOM 455 ND1 HIS A 371 -2.902 -1.337 4.133 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.356 -0.412 2.232 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.311 -0.082 4.178 1.00 0.00 C ATOM 458 NE2 HIS A 371 -2.991 0.502 3.037 1.00 0.00 N ATOM 0 H HIS A 371 -1.328 -4.749 0.918 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.115 -4.426 3.141 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.097 -3.269 3.360 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.066 -2.779 1.677 1.00 0.00 H new ATOM 0 HD1 HIS A 371 -3.017 -2.021 4.881 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.975 -0.234 1.237 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -3.820 0.387 5.007 1.00 0.00 H new ATOM 466 N ARG A 372 -3.872 -3.103 0.228 1.00 0.00 N ATOM 467 CA ARG A 372 -4.947 -2.481 -0.536 1.00 0.00 C ATOM 468 C ARG A 372 -6.278 -3.177 -0.267 1.00 0.00 C ATOM 469 O ARG A 372 -7.344 -2.579 -0.416 1.00 0.00 O ATOM 470 CB ARG A 372 -4.630 -2.526 -2.032 1.00 0.00 C ATOM 471 CG ARG A 372 -3.378 -1.754 -2.413 1.00 0.00 C ATOM 472 CD ARG A 372 -3.653 -0.262 -2.516 1.00 0.00 C ATOM 473 NE ARG A 372 -4.176 0.109 -3.828 1.00 0.00 N ATOM 474 CZ ARG A 372 -3.433 0.155 -4.928 1.00 0.00 C ATOM 475 NH1 ARG A 372 -2.143 -0.147 -4.875 1.00 0.00 N ATOM 476 NH2 ARG A 372 -3.981 0.501 -6.086 1.00 0.00 N ATOM 0 H ARG A 372 -3.055 -3.361 -0.326 1.00 0.00 H new ATOM 0 HA ARG A 372 -5.029 -1.441 -0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.513 -3.565 -2.339 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.478 -2.123 -2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.600 -1.931 -1.670 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -2.999 -2.122 -3.366 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.367 0.029 -1.746 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.733 0.290 -2.323 1.00 0.00 H new ATOM 0 HE ARG A 372 -5.165 0.346 -3.904 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -1.718 -0.416 -3.987 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -1.575 -0.111 -5.722 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -4.973 0.732 -6.132 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -3.410 0.536 -6.930 1.00 0.00 H new ATOM 490 N ARG A 373 -6.208 -4.443 0.131 1.00 0.00 N ATOM 491 CA ARG A 373 -7.408 -5.220 0.420 1.00 0.00 C ATOM 492 C ARG A 373 -8.248 -4.543 1.498 1.00 0.00 C ATOM 493 O ARG A 373 -9.475 -4.504 1.410 1.00 0.00 O ATOM 494 CB ARG A 373 -7.030 -6.634 0.865 1.00 0.00 C ATOM 495 CG ARG A 373 -6.303 -7.435 -0.202 1.00 0.00 C ATOM 496 CD ARG A 373 -6.563 -8.926 -0.054 1.00 0.00 C ATOM 497 NE ARG A 373 -6.318 -9.651 -1.297 1.00 0.00 N ATOM 498 CZ ARG A 373 -5.107 -10.004 -1.716 1.00 0.00 C ATOM 499 NH1 ARG A 373 -4.038 -9.701 -0.994 1.00 0.00 N ATOM 500 NH2 ARG A 373 -4.965 -10.662 -2.859 1.00 0.00 N ATOM 0 H ARG A 373 -5.334 -4.952 0.261 1.00 0.00 H new ATOM 0 HA ARG A 373 -8.001 -5.280 -0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.399 -6.570 1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.935 -7.168 1.155 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.626 -7.105 -1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.232 -7.243 -0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.925 -9.329 0.732 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -7.595 -9.084 0.261 1.00 0.00 H new ATOM 0 HE ARG A 373 -7.120 -9.900 -1.876 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -4.143 -9.196 -0.114 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -3.110 -9.973 -1.318 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -5.786 -10.897 -3.417 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -4.035 -10.932 -3.180 1.00 0.00 H new ATOM 514 N SER A 374 -7.578 -4.010 2.515 1.00 0.00 N ATOM 515 CA SER A 374 -8.263 -3.338 3.613 1.00 0.00 C ATOM 516 C SER A 374 -9.254 -2.306 3.085 1.00 0.00 C ATOM 517 O SER A 374 -10.284 -2.042 3.706 1.00 0.00 O ATOM 518 CB SER A 374 -7.249 -2.662 4.538 1.00 0.00 C ATOM 519 OG SER A 374 -6.482 -3.622 5.243 1.00 0.00 O ATOM 0 H SER A 374 -6.562 -4.031 2.601 1.00 0.00 H new ATOM 0 HA SER A 374 -8.815 -4.089 4.178 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.588 -2.023 3.953 1.00 0.00 H new ATOM 0 HB3 SER A 374 -7.771 -2.018 5.246 1.00 0.00 H new ATOM 0 HG SER A 374 -5.841 -3.164 5.826 1.00 0.00 H new ATOM 525 N HIS A 375 -8.935 -1.723 1.933 1.00 0.00 N ATOM 526 CA HIS A 375 -9.796 -0.719 1.319 1.00 0.00 C ATOM 527 C HIS A 375 -10.728 -1.357 0.293 1.00 0.00 C ATOM 528 O HIS A 375 -10.563 -2.522 -0.071 1.00 0.00 O ATOM 529 CB HIS A 375 -8.953 0.368 0.652 1.00 0.00 C ATOM 530 CG HIS A 375 -7.861 0.901 1.529 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.092 1.769 2.575 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.526 0.682 1.511 1.00 0.00 C ATOM 533 CE1 HIS A 375 -6.946 2.063 3.161 1.00 0.00 C ATOM 534 NE2 HIS A 375 -5.979 1.416 2.535 1.00 0.00 N ATOM 0 H HIS A 375 -8.086 -1.929 1.406 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.402 -0.267 2.104 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.512 -0.034 -0.260 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.604 1.191 0.355 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.990 0.048 0.820 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -6.820 2.721 4.008 1.00 0.00 H new ATOM 0 HE2 HIS A 375 -4.988 1.455 2.773 1.00 0.00 H new