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 148:sc= -0.479 USER MOD Set 1.2: A 358 CYS SG : rot -144:sc= -0.227 USER MOD Set 1.3: A 371 HIS : no HE2:sc= -0.506 K(o=0.29,f=-2.1) USER MOD Set 1.4: A 374 SER OG : rot -77:sc= 1.2 USER MOD Set 1.5: A 375 HIS : no HD1:sc= 0.298 K(o=0.29,f=-2.5) USER MOD Single : A 349 LYS NZ :NH3+ 155:sc= -0.114 (180deg=-0.581) 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 -49:sc= 1.32 USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 349 10.377 2.679 1.854 1.00 0.00 N ATOM 103 CA LYS A 349 9.186 2.059 1.285 1.00 0.00 C ATOM 104 C LYS A 349 8.580 2.941 0.198 1.00 0.00 C ATOM 105 O LYS A 349 7.773 3.831 0.466 1.00 0.00 O ATOM 106 CB LYS A 349 8.150 1.797 2.381 1.00 0.00 C ATOM 107 CG LYS A 349 8.708 1.048 3.579 1.00 0.00 C ATOM 108 CD LYS A 349 7.730 1.048 4.742 1.00 0.00 C ATOM 109 CE LYS A 349 8.420 0.694 6.050 1.00 0.00 C ATOM 110 NZ LYS A 349 9.444 1.706 6.429 1.00 0.00 N ATOM 0 HA LYS A 349 9.479 1.110 0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.740 2.749 2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.323 1.226 1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 349 8.935 0.021 3.293 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.646 1.507 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.266 2.030 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.930 0.334 4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 349 7.676 0.615 6.843 1.00 0.00 H new ATOM 0 HE3 LYS A 349 8.893 -0.284 5.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 9.584 1.689 7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 10.342 1.486 5.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 9.122 2.651 6.139 1.00 0.00 H new ATOM 124 N PRO A 350 8.975 2.688 -1.058 1.00 0.00 N ATOM 125 CA PRO A 350 8.481 3.447 -2.211 1.00 0.00 C ATOM 126 C PRO A 350 7.013 3.158 -2.510 1.00 0.00 C ATOM 127 O PRO A 350 6.280 4.032 -2.973 1.00 0.00 O ATOM 128 CB PRO A 350 9.366 2.962 -3.361 1.00 0.00 C ATOM 129 CG PRO A 350 9.811 1.601 -2.949 1.00 0.00 C ATOM 130 CD PRO A 350 9.934 1.642 -1.451 1.00 0.00 C ATOM 0 HA PRO A 350 8.530 4.523 -2.042 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.813 2.930 -4.300 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.216 3.627 -3.514 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.091 0.844 -3.261 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.764 1.345 -3.412 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.687 0.681 -1.001 1.00 0.00 H new ATOM 0 HD3 PRO A 350 10.948 1.889 -1.138 1.00 0.00 H new ATOM 138 N PHE A 351 6.592 1.926 -2.242 1.00 0.00 N ATOM 139 CA PHE A 351 5.211 1.522 -2.483 1.00 0.00 C ATOM 140 C PHE A 351 4.266 2.199 -1.495 1.00 0.00 C ATOM 141 O PHE A 351 4.109 1.747 -0.361 1.00 0.00 O ATOM 142 CB PHE A 351 5.077 0.002 -2.375 1.00 0.00 C ATOM 143 CG PHE A 351 5.909 -0.746 -3.378 1.00 0.00 C ATOM 144 CD1 PHE A 351 7.256 -0.976 -3.147 1.00 0.00 C ATOM 145 CD2 PHE A 351 5.344 -1.220 -4.551 1.00 0.00 C ATOM 146 CE1 PHE A 351 8.023 -1.663 -4.068 1.00 0.00 C ATOM 147 CE2 PHE A 351 6.106 -1.909 -5.476 1.00 0.00 C ATOM 148 CZ PHE A 351 7.447 -2.131 -5.234 1.00 0.00 C ATOM 0 H PHE A 351 7.186 1.191 -1.858 1.00 0.00 H new ATOM 0 HA PHE A 351 4.938 1.834 -3.491 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.365 -0.310 -1.371 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.030 -0.273 -2.506 1.00 0.00 H new ATOM 0 HD1 PHE A 351 7.711 -0.614 -2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 351 4.295 -1.049 -4.745 1.00 0.00 H new ATOM 0 HE1 PHE A 351 9.072 -1.834 -3.877 1.00 0.00 H new ATOM 0 HE2 PHE A 351 5.653 -2.273 -6.386 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.045 -2.669 -5.954 1.00 0.00 H new ATOM 158 N ALA A 352 3.639 3.285 -1.935 1.00 0.00 N ATOM 159 CA ALA A 352 2.708 4.024 -1.091 1.00 0.00 C ATOM 160 C ALA A 352 1.265 3.770 -1.512 1.00 0.00 C ATOM 161 O ALA A 352 0.934 3.829 -2.697 1.00 0.00 O ATOM 162 CB ALA A 352 3.020 5.512 -1.138 1.00 0.00 C ATOM 0 H ALA A 352 3.759 3.673 -2.871 1.00 0.00 H new ATOM 0 HA ALA A 352 2.827 3.672 -0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.317 6.051 -0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.036 5.682 -0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 352 2.931 5.870 -2.164 1.00 0.00 H new ATOM 168 N CYS A 353 0.409 3.486 -0.536 1.00 0.00 N ATOM 169 CA CYS A 353 -0.999 3.222 -0.805 1.00 0.00 C ATOM 170 C CYS A 353 -1.607 4.330 -1.660 1.00 0.00 C ATOM 171 O CYS A 353 -1.251 5.502 -1.524 1.00 0.00 O ATOM 172 CB CYS A 353 -1.775 3.091 0.507 1.00 0.00 C ATOM 173 SG CYS A 353 -3.565 2.832 0.289 1.00 0.00 S ATOM 0 H CYS A 353 0.667 3.433 0.449 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.068 2.284 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.365 2.258 1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.619 3.992 1.101 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.018 2.096 1.260 1.00 0.00 H new ATOM 178 N THR A 354 -2.527 3.953 -2.542 1.00 0.00 N ATOM 179 CA THR A 354 -3.184 4.913 -3.420 1.00 0.00 C ATOM 180 C THR A 354 -4.404 5.529 -2.745 1.00 0.00 C ATOM 181 O THR A 354 -4.729 6.695 -2.974 1.00 0.00 O ATOM 182 CB THR A 354 -3.620 4.257 -4.744 1.00 0.00 C ATOM 183 OG1 THR A 354 -2.483 3.695 -5.410 1.00 0.00 O ATOM 184 CG2 THR A 354 -4.296 5.272 -5.654 1.00 0.00 C ATOM 0 H THR A 354 -2.834 2.988 -2.667 1.00 0.00 H new ATOM 0 HA THR A 354 -2.456 5.696 -3.634 1.00 0.00 H new ATOM 0 HB THR A 354 -4.334 3.466 -4.514 1.00 0.00 H new ATOM 0 HG1 THR A 354 -2.769 3.278 -6.250 1.00 0.00 H new ATOM 0 HG21 THR A 354 -4.595 4.786 -6.583 1.00 0.00 H new ATOM 0 HG22 THR A 354 -5.177 5.677 -5.156 1.00 0.00 H new ATOM 0 HG23 THR A 354 -3.601 6.082 -5.876 1.00 0.00 H new ATOM 192 N TRP A 355 -5.075 4.741 -1.913 1.00 0.00 N ATOM 193 CA TRP A 355 -6.260 5.211 -1.204 1.00 0.00 C ATOM 194 C TRP A 355 -6.037 6.610 -0.640 1.00 0.00 C ATOM 195 O TRP A 355 -4.965 6.936 -0.130 1.00 0.00 O ATOM 196 CB TRP A 355 -6.621 4.244 -0.076 1.00 0.00 C ATOM 197 CG TRP A 355 -7.917 4.577 0.600 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.086 5.351 1.712 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.224 4.145 0.207 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.419 5.425 2.035 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.139 4.695 1.126 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.712 3.349 -0.833 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.510 4.473 1.036 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.073 3.129 -0.922 1.00 0.00 C ATOM 205 CH2 TRP A 355 -11.959 3.689 0.008 1.00 0.00 C ATOM 0 H TRP A 355 -4.819 3.774 -1.713 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.086 5.253 -1.914 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.679 3.233 -0.479 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.822 4.247 0.665 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.289 5.834 2.257 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.810 5.940 2.824 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.037 2.913 -1.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.195 4.904 1.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.461 2.515 -1.722 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.018 3.498 -0.088 1.00 0.00 H new ATOM 216 N PRO A 356 -7.073 7.458 -0.731 1.00 0.00 N ATOM 217 CA PRO A 356 -7.014 8.835 -0.233 1.00 0.00 C ATOM 218 C PRO A 356 -6.968 8.900 1.290 1.00 0.00 C ATOM 219 O PRO A 356 -7.671 8.157 1.974 1.00 0.00 O ATOM 220 CB PRO A 356 -8.311 9.457 -0.756 1.00 0.00 C ATOM 221 CG PRO A 356 -9.240 8.305 -0.930 1.00 0.00 C ATOM 222 CD PRO A 356 -8.381 7.137 -1.326 1.00 0.00 C ATOM 0 HA PRO A 356 -6.113 9.350 -0.566 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.712 10.186 -0.052 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.148 9.980 -1.698 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.781 8.097 -0.007 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -9.986 8.518 -1.695 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.778 6.198 -0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.316 7.035 -2.409 1.00 0.00 H new ATOM 230 N GLY A 357 -6.136 9.794 1.815 1.00 0.00 N ATOM 231 CA GLY A 357 -6.015 9.939 3.254 1.00 0.00 C ATOM 232 C GLY A 357 -5.057 8.933 3.860 1.00 0.00 C ATOM 233 O GLY A 357 -4.219 9.285 4.691 1.00 0.00 O ATOM 0 H GLY A 357 -5.544 10.420 1.270 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.673 10.947 3.487 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -6.997 9.822 3.712 1.00 0.00 H new ATOM 237 N CYS A 358 -5.179 7.677 3.444 1.00 0.00 N ATOM 238 CA CYS A 358 -4.319 6.616 3.952 1.00 0.00 C ATOM 239 C CYS A 358 -2.847 6.989 3.800 1.00 0.00 C ATOM 240 O CYS A 358 -2.490 7.823 2.969 1.00 0.00 O ATOM 241 CB CYS A 358 -4.602 5.305 3.216 1.00 0.00 C ATOM 242 SG CYS A 358 -3.589 3.900 3.781 1.00 0.00 S ATOM 0 H CYS A 358 -5.866 7.369 2.756 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.535 6.484 5.012 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.655 5.052 3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.432 5.456 2.150 1.00 0.00 H new ATOM 0 HG CYS A 358 -3.295 3.141 2.767 1.00 0.00 H new ATOM 247 N GLY A 359 -1.997 6.365 4.610 1.00 0.00 N ATOM 248 CA GLY A 359 -0.574 6.645 4.550 1.00 0.00 C ATOM 249 C GLY A 359 0.270 5.418 4.834 1.00 0.00 C ATOM 250 O GLY A 359 1.241 5.486 5.588 1.00 0.00 O ATOM 0 H GLY A 359 -2.268 5.671 5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.324 7.033 3.563 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.330 7.425 5.271 1.00 0.00 H new ATOM 254 N TRP A 360 -0.100 4.295 4.231 1.00 0.00 N ATOM 255 CA TRP A 360 0.630 3.047 4.425 1.00 0.00 C ATOM 256 C TRP A 360 1.613 2.809 3.285 1.00 0.00 C ATOM 257 O TRP A 360 1.245 2.875 2.112 1.00 0.00 O ATOM 258 CB TRP A 360 -0.345 1.873 4.528 1.00 0.00 C ATOM 259 CG TRP A 360 -0.795 1.595 5.931 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.835 2.186 6.590 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.217 0.658 6.846 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.938 1.673 7.860 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.958 0.733 8.042 1.00 0.00 C ATOM 264 CE3 TRP A 360 0.852 -0.239 6.772 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.662 -0.054 9.152 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.145 -1.019 7.874 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.390 -0.923 9.051 1.00 0.00 C ATOM 0 H TRP A 360 -0.901 4.222 3.604 1.00 0.00 H new ATOM 0 HA TRP A 360 1.193 3.125 5.355 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.218 2.079 3.908 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.130 0.979 4.123 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.481 2.945 6.174 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.632 1.948 8.555 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.439 -0.321 5.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.242 0.019 10.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 1.970 -1.715 7.828 1.00 0.00 H new ATOM 0 HH2 TRP A 360 0.644 -1.547 9.895 1.00 0.00 H new ATOM 278 N ARG A 361 2.865 2.532 3.637 1.00 0.00 N ATOM 279 CA ARG A 361 3.901 2.285 2.642 1.00 0.00 C ATOM 280 C ARG A 361 4.535 0.912 2.846 1.00 0.00 C ATOM 281 O ARG A 361 4.439 0.326 3.924 1.00 0.00 O ATOM 282 CB ARG A 361 4.977 3.371 2.714 1.00 0.00 C ATOM 283 CG ARG A 361 4.474 4.753 2.330 1.00 0.00 C ATOM 284 CD ARG A 361 5.598 5.626 1.796 1.00 0.00 C ATOM 285 NE ARG A 361 5.181 7.016 1.632 1.00 0.00 N ATOM 286 CZ ARG A 361 6.024 8.042 1.636 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.324 7.835 1.796 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.568 9.278 1.480 1.00 0.00 N ATOM 0 H ARG A 361 3.186 2.473 4.604 1.00 0.00 H new ATOM 0 HA ARG A 361 3.436 2.309 1.657 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.377 3.408 3.727 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.802 3.098 2.056 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.694 4.660 1.575 1.00 0.00 H new ATOM 0 HG3 ARG A 361 4.022 5.231 3.199 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.447 5.580 2.478 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.937 5.234 0.837 1.00 0.00 H new ATOM 0 HE ARG A 361 4.187 7.209 1.508 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.678 6.886 1.916 1.00 0.00 H new ATOM 0 HH12 ARG A 361 7.970 8.625 1.799 1.00 0.00 H new ATOM 0 HH21 ARG A 361 4.569 9.441 1.357 1.00 0.00 H new ATOM 0 HH22 ARG A 361 6.217 10.065 1.483 1.00 0.00 H new ATOM 302 N PHE A 362 5.182 0.403 1.802 1.00 0.00 N ATOM 303 CA PHE A 362 5.830 -0.901 1.866 1.00 0.00 C ATOM 304 C PHE A 362 7.079 -0.931 0.991 1.00 0.00 C ATOM 305 O PHE A 362 7.201 -0.163 0.036 1.00 0.00 O ATOM 306 CB PHE A 362 4.859 -1.999 1.426 1.00 0.00 C ATOM 307 CG PHE A 362 3.487 -1.859 2.021 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.599 -0.913 1.535 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.085 -2.675 3.066 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.336 -0.782 2.082 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.823 -2.549 3.617 1.00 0.00 C ATOM 312 CZ PHE A 362 0.947 -1.602 3.123 1.00 0.00 C ATOM 0 H PHE A 362 5.271 0.874 0.902 1.00 0.00 H new ATOM 0 HA PHE A 362 6.127 -1.081 2.899 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.778 -1.987 0.339 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.270 -2.969 1.704 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.897 -0.271 0.720 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.765 -3.418 3.455 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.654 -0.039 1.696 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.523 -3.190 4.433 1.00 0.00 H new ATOM 0 HZ PHE A 362 -0.040 -1.503 3.550 1.00 0.00 H new ATOM 322 N SER A 363 8.006 -1.824 1.324 1.00 0.00 N ATOM 323 CA SER A 363 9.249 -1.952 0.572 1.00 0.00 C ATOM 324 C SER A 363 9.055 -2.842 -0.652 1.00 0.00 C ATOM 325 O SER A 363 9.729 -2.675 -1.668 1.00 0.00 O ATOM 326 CB SER A 363 10.353 -2.525 1.463 1.00 0.00 C ATOM 327 OG SER A 363 11.572 -2.647 0.751 1.00 0.00 O ATOM 0 H SER A 363 7.920 -2.469 2.109 1.00 0.00 H new ATOM 0 HA SER A 363 9.544 -0.958 0.234 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.497 -1.879 2.329 1.00 0.00 H new ATOM 0 HB3 SER A 363 10.050 -3.501 1.841 1.00 0.00 H new ATOM 0 HG SER A 363 12.261 -3.014 1.343 1.00 0.00 H new ATOM 333 N ARG A 364 8.127 -3.788 -0.546 1.00 0.00 N ATOM 334 CA ARG A 364 7.843 -4.705 -1.643 1.00 0.00 C ATOM 335 C ARG A 364 6.444 -4.468 -2.202 1.00 0.00 C ATOM 336 O ARG A 364 5.621 -3.797 -1.579 1.00 0.00 O ATOM 337 CB ARG A 364 7.977 -6.154 -1.171 1.00 0.00 C ATOM 338 CG ARG A 364 9.378 -6.518 -0.708 1.00 0.00 C ATOM 339 CD ARG A 364 9.365 -7.728 0.212 1.00 0.00 C ATOM 340 NE ARG A 364 9.407 -8.983 -0.533 1.00 0.00 N ATOM 341 CZ ARG A 364 9.626 -10.166 0.031 1.00 0.00 C ATOM 342 NH1 ARG A 364 9.820 -10.254 1.339 1.00 0.00 N ATOM 343 NH2 ARG A 364 9.649 -11.264 -0.715 1.00 0.00 N ATOM 0 H ARG A 364 7.560 -3.939 0.288 1.00 0.00 H new ATOM 0 HA ARG A 364 8.568 -4.519 -2.436 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.277 -6.327 -0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.688 -6.820 -1.984 1.00 0.00 H new ATOM 0 HG2 ARG A 364 10.006 -6.725 -1.574 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.822 -5.669 -0.188 1.00 0.00 H new ATOM 0 HD2 ARG A 364 10.219 -7.679 0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.468 -7.703 0.830 1.00 0.00 H new ATOM 0 HE ARG A 364 9.260 -8.950 -1.542 1.00 0.00 H new ATOM 0 HH11 ARG A 364 9.801 -9.412 1.915 1.00 0.00 H new ATOM 0 HH12 ARG A 364 9.988 -11.163 1.770 1.00 0.00 H new ATOM 0 HH21 ARG A 364 9.499 -11.200 -1.722 1.00 0.00 H new ATOM 0 HH22 ARG A 364 9.817 -12.172 -0.281 1.00 0.00 H new ATOM 357 N SER A 365 6.181 -5.023 -3.381 1.00 0.00 N ATOM 358 CA SER A 365 4.883 -4.868 -4.027 1.00 0.00 C ATOM 359 C SER A 365 3.807 -5.649 -3.277 1.00 0.00 C ATOM 360 O SER A 365 2.852 -5.070 -2.759 1.00 0.00 O ATOM 361 CB SER A 365 4.953 -5.340 -5.480 1.00 0.00 C ATOM 362 OG SER A 365 6.213 -5.039 -6.054 1.00 0.00 O ATOM 0 H SER A 365 6.850 -5.584 -3.908 1.00 0.00 H new ATOM 0 HA SER A 365 4.619 -3.811 -4.009 1.00 0.00 H new ATOM 0 HB2 SER A 365 4.777 -6.415 -5.525 1.00 0.00 H new ATOM 0 HB3 SER A 365 4.163 -4.863 -6.059 1.00 0.00 H new ATOM 0 HG SER A 365 6.435 -4.100 -5.881 1.00 0.00 H new ATOM 368 N ASP A 366 3.970 -6.966 -3.225 1.00 0.00 N ATOM 369 CA ASP A 366 3.014 -7.828 -2.539 1.00 0.00 C ATOM 370 C ASP A 366 2.638 -7.248 -1.179 1.00 0.00 C ATOM 371 O ASP A 366 1.484 -7.325 -0.759 1.00 0.00 O ATOM 372 CB ASP A 366 3.595 -9.232 -2.365 1.00 0.00 C ATOM 373 CG ASP A 366 4.189 -9.776 -3.649 1.00 0.00 C ATOM 374 OD1 ASP A 366 5.349 -9.432 -3.958 1.00 0.00 O ATOM 375 OD2 ASP A 366 3.494 -10.545 -4.346 1.00 0.00 O ATOM 0 H ASP A 366 4.755 -7.460 -3.649 1.00 0.00 H new ATOM 0 HA ASP A 366 2.113 -7.889 -3.150 1.00 0.00 H new ATOM 0 HB2 ASP A 366 4.364 -9.211 -1.593 1.00 0.00 H new ATOM 0 HB3 ASP A 366 2.812 -9.905 -2.016 1.00 0.00 H new ATOM 380 N GLU A 367 3.621 -6.668 -0.496 1.00 0.00 N ATOM 381 CA GLU A 367 3.392 -6.076 0.817 1.00 0.00 C ATOM 382 C GLU A 367 2.357 -4.958 0.737 1.00 0.00 C ATOM 383 O GLU A 367 1.536 -4.790 1.640 1.00 0.00 O ATOM 384 CB GLU A 367 4.702 -5.534 1.392 1.00 0.00 C ATOM 385 CG GLU A 367 5.729 -6.614 1.690 1.00 0.00 C ATOM 386 CD GLU A 367 5.482 -7.301 3.019 1.00 0.00 C ATOM 387 OE1 GLU A 367 5.685 -6.654 4.068 1.00 0.00 O ATOM 388 OE2 GLU A 367 5.088 -8.486 3.011 1.00 0.00 O ATOM 0 H GLU A 367 4.582 -6.596 -0.830 1.00 0.00 H new ATOM 0 HA GLU A 367 3.009 -6.855 1.477 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.131 -4.821 0.688 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.487 -4.986 2.309 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.712 -7.357 0.892 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.725 -6.172 1.693 1.00 0.00 H new ATOM 395 N LEU A 368 2.403 -4.194 -0.349 1.00 0.00 N ATOM 396 CA LEU A 368 1.470 -3.090 -0.548 1.00 0.00 C ATOM 397 C LEU A 368 0.131 -3.597 -1.073 1.00 0.00 C ATOM 398 O LEU A 368 -0.928 -3.185 -0.600 1.00 0.00 O ATOM 399 CB LEU A 368 2.059 -2.068 -1.522 1.00 0.00 C ATOM 400 CG LEU A 368 1.052 -1.178 -2.251 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.380 -0.223 -1.276 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.735 -0.407 -3.371 1.00 0.00 C ATOM 0 H LEU A 368 3.076 -4.319 -1.105 1.00 0.00 H new ATOM 0 HA LEU A 368 1.303 -2.609 0.416 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.749 -1.427 -0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.647 -2.603 -2.268 1.00 0.00 H new ATOM 0 HG LEU A 368 0.285 -1.815 -2.691 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.333 0.403 -1.813 1.00 0.00 H new ATOM 0 HD12 LEU A 368 -0.143 -0.794 -0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.135 0.408 -0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 368 1.003 0.221 -3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.523 0.219 -2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 368 2.168 -1.108 -4.084 1.00 0.00 H new ATOM 414 N SER A 369 0.186 -4.494 -2.051 1.00 0.00 N ATOM 415 CA SER A 369 -1.024 -5.057 -2.641 1.00 0.00 C ATOM 416 C SER A 369 -1.899 -5.705 -1.573 1.00 0.00 C ATOM 417 O SER A 369 -3.105 -5.468 -1.515 1.00 0.00 O ATOM 418 CB SER A 369 -0.662 -6.086 -3.714 1.00 0.00 C ATOM 419 OG SER A 369 0.002 -5.473 -4.806 1.00 0.00 O ATOM 0 H SER A 369 1.055 -4.847 -2.452 1.00 0.00 H new ATOM 0 HA SER A 369 -1.586 -4.244 -3.102 1.00 0.00 H new ATOM 0 HB2 SER A 369 -0.023 -6.857 -3.282 1.00 0.00 H new ATOM 0 HB3 SER A 369 -1.566 -6.582 -4.066 1.00 0.00 H new ATOM 0 HG SER A 369 0.224 -6.152 -5.477 1.00 0.00 H new ATOM 425 N ARG A 370 -1.281 -6.525 -0.729 1.00 0.00 N ATOM 426 CA ARG A 370 -2.003 -7.209 0.337 1.00 0.00 C ATOM 427 C ARG A 370 -2.730 -6.209 1.231 1.00 0.00 C ATOM 428 O ARG A 370 -3.779 -6.515 1.798 1.00 0.00 O ATOM 429 CB ARG A 370 -1.039 -8.051 1.176 1.00 0.00 C ATOM 430 CG ARG A 370 -0.071 -7.224 2.005 1.00 0.00 C ATOM 431 CD ARG A 370 0.352 -7.961 3.266 1.00 0.00 C ATOM 432 NE ARG A 370 -0.655 -7.866 4.320 1.00 0.00 N ATOM 433 CZ ARG A 370 -0.722 -8.701 5.350 1.00 0.00 C ATOM 434 NH1 ARG A 370 0.155 -9.689 5.465 1.00 0.00 N ATOM 435 NH2 ARG A 370 -1.668 -8.550 6.269 1.00 0.00 N ATOM 0 H ARG A 370 -0.283 -6.732 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.743 -7.864 -0.123 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.616 -8.694 1.841 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.471 -8.705 0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.810 -6.986 1.408 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.538 -6.277 2.275 1.00 0.00 H new ATOM 0 HD2 ARG A 370 0.532 -9.010 3.030 1.00 0.00 H new ATOM 0 HD3 ARG A 370 1.295 -7.550 3.627 1.00 0.00 H new ATOM 0 HE ARG A 370 -1.345 -7.117 4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 370 0.883 -9.809 4.761 1.00 0.00 H new ATOM 0 HH12 ARG A 370 0.101 -10.329 6.257 1.00 0.00 H new ATOM 0 HH21 ARG A 370 -2.345 -7.792 6.184 1.00 0.00 H new ATOM 0 HH22 ARG A 370 -1.718 -9.192 7.060 1.00 0.00 H new ATOM 449 N HIS A 371 -2.165 -5.012 1.352 1.00 0.00 N ATOM 450 CA HIS A 371 -2.759 -3.965 2.177 1.00 0.00 C ATOM 451 C HIS A 371 -3.986 -3.367 1.495 1.00 0.00 C ATOM 452 O HIS A 371 -5.028 -3.182 2.123 1.00 0.00 O ATOM 453 CB HIS A 371 -1.734 -2.868 2.463 1.00 0.00 C ATOM 454 CG HIS A 371 -2.350 -1.558 2.847 1.00 0.00 C ATOM 455 ND1 HIS A 371 -3.014 -1.360 4.039 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.400 -0.376 2.190 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.446 -0.113 4.098 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.086 0.506 2.988 1.00 0.00 N ATOM 0 H HIS A 371 -1.297 -4.743 0.889 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.072 -4.413 3.120 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.074 -3.199 3.265 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.113 -2.723 1.579 1.00 0.00 H new ATOM 0 HD1 HIS A 371 -3.150 -2.066 4.762 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.978 -0.165 1.218 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -3.999 0.326 4.915 1.00 0.00 H new ATOM 466 N ARG A 372 -3.853 -3.067 0.207 1.00 0.00 N ATOM 467 CA ARG A 372 -4.950 -2.488 -0.559 1.00 0.00 C ATOM 468 C ARG A 372 -6.266 -3.190 -0.240 1.00 0.00 C ATOM 469 O ARG A 372 -7.337 -2.588 -0.319 1.00 0.00 O ATOM 470 CB ARG A 372 -4.659 -2.583 -2.058 1.00 0.00 C ATOM 471 CG ARG A 372 -3.397 -1.850 -2.482 1.00 0.00 C ATOM 472 CD ARG A 372 -3.619 -0.347 -2.542 1.00 0.00 C ATOM 473 NE ARG A 372 -4.503 0.032 -3.641 1.00 0.00 N ATOM 474 CZ ARG A 372 -4.164 -0.061 -4.922 1.00 0.00 C ATOM 475 NH1 ARG A 372 -2.967 -0.519 -5.263 1.00 0.00 N ATOM 476 NH2 ARG A 372 -5.023 0.303 -5.865 1.00 0.00 N ATOM 0 H ARG A 372 -2.997 -3.215 -0.328 1.00 0.00 H new ATOM 0 HA ARG A 372 -5.041 -1.438 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.570 -3.633 -2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.507 -2.178 -2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.593 -2.072 -1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -3.076 -2.211 -3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.046 -0.006 -1.599 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.659 0.157 -2.658 1.00 0.00 H new ATOM 0 HE ARG A 372 -5.431 0.387 -3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -2.304 -0.801 -4.541 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -2.709 -0.589 -6.247 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -5.945 0.655 -5.607 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -4.762 0.231 -6.848 1.00 0.00 H new ATOM 490 N ARG A 373 -6.178 -4.466 0.121 1.00 0.00 N ATOM 491 CA ARG A 373 -7.362 -5.250 0.451 1.00 0.00 C ATOM 492 C ARG A 373 -8.246 -4.507 1.448 1.00 0.00 C ATOM 493 O ARG A 373 -9.460 -4.412 1.266 1.00 0.00 O ATOM 494 CB ARG A 373 -6.956 -6.608 1.026 1.00 0.00 C ATOM 495 CG ARG A 373 -6.162 -7.468 0.056 1.00 0.00 C ATOM 496 CD ARG A 373 -6.133 -8.923 0.497 1.00 0.00 C ATOM 497 NE ARG A 373 -5.772 -9.819 -0.599 1.00 0.00 N ATOM 498 CZ ARG A 373 -6.007 -11.127 -0.586 1.00 0.00 C ATOM 499 NH1 ARG A 373 -6.600 -11.687 0.459 1.00 0.00 N ATOM 500 NH2 ARG A 373 -5.649 -11.876 -1.621 1.00 0.00 N ATOM 0 H ARG A 373 -5.299 -4.979 0.192 1.00 0.00 H new ATOM 0 HA ARG A 373 -7.931 -5.406 -0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.363 -6.449 1.927 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.853 -7.149 1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.602 -7.397 -0.939 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.143 -7.089 -0.018 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.419 -9.041 1.312 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -7.111 -9.203 0.887 1.00 0.00 H new ATOM 0 HE ARG A 373 -5.315 -9.419 -1.418 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -6.877 -11.114 1.256 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -6.779 -12.691 0.466 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -5.193 -11.448 -2.427 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -5.829 -12.880 -1.611 1.00 0.00 H new ATOM 514 N SER A 374 -7.629 -3.983 2.502 1.00 0.00 N ATOM 515 CA SER A 374 -8.360 -3.252 3.531 1.00 0.00 C ATOM 516 C SER A 374 -9.349 -2.274 2.903 1.00 0.00 C ATOM 517 O SER A 374 -10.463 -2.096 3.397 1.00 0.00 O ATOM 518 CB SER A 374 -7.388 -2.499 4.440 1.00 0.00 C ATOM 519 OG SER A 374 -6.542 -1.647 3.688 1.00 0.00 O ATOM 0 H SER A 374 -6.625 -4.051 2.666 1.00 0.00 H new ATOM 0 HA SER A 374 -8.918 -3.974 4.128 1.00 0.00 H new ATOM 0 HB2 SER A 374 -7.947 -1.911 5.168 1.00 0.00 H new ATOM 0 HB3 SER A 374 -6.785 -3.212 5.002 1.00 0.00 H new ATOM 0 HG SER A 374 -5.847 -2.181 3.250 1.00 0.00 H new ATOM 525 N HIS A 375 -8.932 -1.640 1.811 1.00 0.00 N ATOM 526 CA HIS A 375 -9.780 -0.680 1.114 1.00 0.00 C ATOM 527 C HIS A 375 -10.578 -1.362 0.007 1.00 0.00 C ATOM 528 O HIS A 375 -10.180 -2.409 -0.503 1.00 0.00 O ATOM 529 CB HIS A 375 -8.932 0.448 0.526 1.00 0.00 C ATOM 530 CG HIS A 375 -7.891 0.969 1.469 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.185 1.791 2.536 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.551 0.778 1.501 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.072 2.085 3.183 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.065 1.482 2.575 1.00 0.00 N ATOM 0 H HIS A 375 -8.013 -1.774 1.390 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.480 -0.260 1.836 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.443 0.090 -0.380 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.587 1.268 0.232 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.972 0.183 0.810 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -6.997 2.711 4.060 1.00 0.00 H new ATOM 0 HE2 HIS A 375 -5.086 1.532 2.858 1.00 0.00 H new