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 151:sc= -0.548 USER MOD Set 1.2: A 358 CYS SG : rot -146:sc= -0.0578 USER MOD Set 1.3: A 371 HIS : no HE2:sc= -0.2 K(o=-0.75,f=-2.3) USER MOD Set 1.4: A 375 HIS : no HD1:sc= 0.0601 K(o=-0.75,f=-1.4) 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 USER MOD Single : A 365 SER OG : rot 180:sc= -0.163 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 10.360 2.763 1.725 1.00 0.00 N ATOM 103 CA LYS A 349 9.190 2.079 1.188 1.00 0.00 C ATOM 104 C LYS A 349 8.544 2.898 0.075 1.00 0.00 C ATOM 105 O LYS A 349 7.707 3.769 0.317 1.00 0.00 O ATOM 106 CB LYS A 349 8.171 1.817 2.300 1.00 0.00 C ATOM 107 CG LYS A 349 8.753 1.089 3.499 1.00 0.00 C ATOM 108 CD LYS A 349 7.765 1.034 4.652 1.00 0.00 C ATOM 109 CE LYS A 349 8.324 0.248 5.828 1.00 0.00 C ATOM 110 NZ LYS A 349 7.564 0.510 7.081 1.00 0.00 N ATOM 0 HA LYS A 349 9.517 1.126 0.771 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.754 2.768 2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.346 1.231 1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 349 9.033 0.076 3.210 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.664 1.591 3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.522 2.047 4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.836 0.575 4.315 1.00 0.00 H new ATOM 0 HE2 LYS A 349 8.293 -0.818 5.600 1.00 0.00 H new ATOM 0 HE3 LYS A 349 9.371 0.512 5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 7.976 -0.044 7.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 7.615 1.523 7.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 6.570 0.235 6.948 1.00 0.00 H new ATOM 124 N PRO A 350 8.938 2.614 -1.175 1.00 0.00 N ATOM 125 CA PRO A 350 8.408 3.312 -2.350 1.00 0.00 C ATOM 126 C PRO A 350 6.950 2.960 -2.625 1.00 0.00 C ATOM 127 O PRO A 350 6.188 3.781 -3.136 1.00 0.00 O ATOM 128 CB PRO A 350 9.302 2.816 -3.490 1.00 0.00 C ATOM 129 CG PRO A 350 9.798 1.488 -3.032 1.00 0.00 C ATOM 130 CD PRO A 350 9.931 1.589 -1.538 1.00 0.00 C ATOM 0 HA PRO A 350 8.419 4.394 -2.221 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.744 2.730 -4.422 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.127 3.504 -3.675 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.103 0.695 -3.309 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.756 1.249 -3.494 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.722 0.637 -1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 350 10.938 1.883 -1.243 1.00 0.00 H new ATOM 138 N PHE A 351 6.567 1.734 -2.283 1.00 0.00 N ATOM 139 CA PHE A 351 5.200 1.273 -2.493 1.00 0.00 C ATOM 140 C PHE A 351 4.249 1.914 -1.487 1.00 0.00 C ATOM 141 O PHE A 351 4.122 1.451 -0.354 1.00 0.00 O ATOM 142 CB PHE A 351 5.130 -0.251 -2.379 1.00 0.00 C ATOM 143 CG PHE A 351 5.970 -0.968 -3.397 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.466 -1.250 -4.656 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.264 -1.360 -3.094 1.00 0.00 C ATOM 146 CE1 PHE A 351 6.237 -1.909 -5.595 1.00 0.00 C ATOM 147 CE2 PHE A 351 8.039 -2.020 -4.029 1.00 0.00 C ATOM 148 CZ PHE A 351 7.525 -2.295 -5.280 1.00 0.00 C ATOM 0 H PHE A 351 7.185 1.042 -1.859 1.00 0.00 H new ATOM 0 HA PHE A 351 4.893 1.570 -3.496 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.451 -0.548 -1.381 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.093 -0.568 -2.487 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.459 -0.951 -4.907 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.671 -1.148 -2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.833 -2.122 -6.574 1.00 0.00 H new ATOM 0 HE2 PHE A 351 9.046 -2.320 -3.781 1.00 0.00 H new ATOM 0 HZ PHE A 351 8.129 -2.811 -6.011 1.00 0.00 H new ATOM 158 N ALA A 352 3.583 2.984 -1.910 1.00 0.00 N ATOM 159 CA ALA A 352 2.643 3.689 -1.047 1.00 0.00 C ATOM 160 C ALA A 352 1.204 3.449 -1.493 1.00 0.00 C ATOM 161 O ALA A 352 0.920 3.355 -2.687 1.00 0.00 O ATOM 162 CB ALA A 352 2.952 5.178 -1.035 1.00 0.00 C ATOM 0 H ALA A 352 3.677 3.381 -2.845 1.00 0.00 H new ATOM 0 HA ALA A 352 2.753 3.299 -0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.242 5.692 -0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 352 3.964 5.337 -0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 352 2.871 5.574 -2.047 1.00 0.00 H new ATOM 168 N CYS A 353 0.299 3.351 -0.525 1.00 0.00 N ATOM 169 CA CYS A 353 -1.111 3.121 -0.816 1.00 0.00 C ATOM 170 C CYS A 353 -1.679 4.246 -1.676 1.00 0.00 C ATOM 171 O CYS A 353 -1.257 5.398 -1.570 1.00 0.00 O ATOM 172 CB CYS A 353 -1.910 3.004 0.483 1.00 0.00 C ATOM 173 SG CYS A 353 -3.692 2.720 0.238 1.00 0.00 S ATOM 0 H CYS A 353 0.517 3.427 0.468 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.194 2.186 -1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.501 2.186 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.775 3.917 1.063 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.165 2.043 1.242 1.00 0.00 H new ATOM 178 N THR A 354 -2.641 3.905 -2.529 1.00 0.00 N ATOM 179 CA THR A 354 -3.266 4.885 -3.407 1.00 0.00 C ATOM 180 C THR A 354 -4.489 5.512 -2.749 1.00 0.00 C ATOM 181 O THR A 354 -4.833 6.661 -3.025 1.00 0.00 O ATOM 182 CB THR A 354 -3.688 4.250 -4.746 1.00 0.00 C ATOM 183 OG1 THR A 354 -2.559 3.627 -5.370 1.00 0.00 O ATOM 184 CG2 THR A 354 -4.275 5.297 -5.680 1.00 0.00 C ATOM 0 H THR A 354 -3.004 2.957 -2.630 1.00 0.00 H new ATOM 0 HA THR A 354 -2.522 5.659 -3.597 1.00 0.00 H new ATOM 0 HB THR A 354 -4.451 3.499 -4.542 1.00 0.00 H new ATOM 0 HG1 THR A 354 -2.836 3.224 -6.220 1.00 0.00 H new ATOM 0 HG21 THR A 354 -4.566 4.825 -6.619 1.00 0.00 H new ATOM 0 HG22 THR A 354 -5.151 5.749 -5.215 1.00 0.00 H new ATOM 0 HG23 THR A 354 -3.530 6.068 -5.877 1.00 0.00 H new ATOM 192 N TRP A 355 -5.141 4.752 -1.877 1.00 0.00 N ATOM 193 CA TRP A 355 -6.326 5.235 -1.177 1.00 0.00 C ATOM 194 C TRP A 355 -6.082 6.618 -0.584 1.00 0.00 C ATOM 195 O TRP A 355 -5.008 6.914 -0.061 1.00 0.00 O ATOM 196 CB TRP A 355 -6.727 4.256 -0.073 1.00 0.00 C ATOM 197 CG TRP A 355 -7.969 4.663 0.660 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.045 5.470 1.759 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.313 4.280 0.348 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.355 5.612 2.148 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.153 4.893 1.298 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.889 3.481 -0.644 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.535 4.729 1.285 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.261 3.319 -0.655 1.00 0.00 C ATOM 205 CH2 TRP A 355 -12.072 3.941 0.303 1.00 0.00 C ATOM 0 H TRP A 355 -4.869 3.798 -1.637 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.139 5.308 -1.899 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.879 3.269 -0.510 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.906 4.167 0.639 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.200 5.929 2.250 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.681 6.164 2.942 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.273 2.999 -1.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.162 5.207 2.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.716 2.702 -1.416 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.142 3.796 0.266 1.00 0.00 H new ATOM 216 N PRO A 356 -7.101 7.486 -0.664 1.00 0.00 N ATOM 217 CA PRO A 356 -7.021 8.852 -0.139 1.00 0.00 C ATOM 218 C PRO A 356 -6.984 8.886 1.385 1.00 0.00 C ATOM 219 O PRO A 356 -7.681 8.121 2.049 1.00 0.00 O ATOM 220 CB PRO A 356 -8.303 9.508 -0.658 1.00 0.00 C ATOM 221 CG PRO A 356 -9.252 8.377 -0.860 1.00 0.00 C ATOM 222 CD PRO A 356 -8.411 7.201 -1.274 1.00 0.00 C ATOM 0 HA PRO A 356 -6.109 9.358 -0.457 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.695 10.231 0.057 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.124 10.046 -1.589 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.802 8.161 0.056 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -9.990 8.618 -1.625 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.827 6.262 -0.911 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.340 7.120 -2.359 1.00 0.00 H new ATOM 230 N GLY A 357 -6.166 9.780 1.933 1.00 0.00 N ATOM 231 CA GLY A 357 -6.054 9.897 3.375 1.00 0.00 C ATOM 232 C GLY A 357 -5.096 8.882 3.966 1.00 0.00 C ATOM 233 O GLY A 357 -4.371 9.181 4.916 1.00 0.00 O ATOM 0 H GLY A 357 -5.579 10.425 1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.717 10.902 3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.039 9.768 3.825 1.00 0.00 H new ATOM 237 N CYS A 358 -5.093 7.677 3.406 1.00 0.00 N ATOM 238 CA CYS A 358 -4.219 6.613 3.885 1.00 0.00 C ATOM 239 C CYS A 358 -2.752 6.977 3.671 1.00 0.00 C ATOM 240 O CYS A 358 -2.416 7.738 2.765 1.00 0.00 O ATOM 241 CB CYS A 358 -4.540 5.300 3.168 1.00 0.00 C ATOM 242 SG CYS A 358 -3.586 3.871 3.772 1.00 0.00 S ATOM 0 H CYS A 358 -5.686 7.413 2.620 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.392 6.487 4.954 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.603 5.087 3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.351 5.425 2.102 1.00 0.00 H new ATOM 0 HG CYS A 358 -3.339 3.065 2.783 1.00 0.00 H new ATOM 247 N GLY A 359 -1.883 6.426 4.513 1.00 0.00 N ATOM 248 CA GLY A 359 -0.463 6.704 4.400 1.00 0.00 C ATOM 249 C GLY A 359 0.391 5.484 4.685 1.00 0.00 C ATOM 250 O GLY A 359 1.443 5.588 5.315 1.00 0.00 O ATOM 0 H GLY A 359 -2.137 5.792 5.271 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.246 7.069 3.396 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.196 7.501 5.094 1.00 0.00 H new ATOM 254 N TRP A 360 -0.063 4.325 4.222 1.00 0.00 N ATOM 255 CA TRP A 360 0.666 3.079 4.432 1.00 0.00 C ATOM 256 C TRP A 360 1.620 2.805 3.275 1.00 0.00 C ATOM 257 O TRP A 360 1.218 2.821 2.111 1.00 0.00 O ATOM 258 CB TRP A 360 -0.311 1.913 4.592 1.00 0.00 C ATOM 259 CG TRP A 360 -0.774 1.716 6.004 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.823 2.339 6.617 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.201 0.836 6.978 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.937 1.900 7.914 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.955 0.977 8.160 1.00 0.00 C ATOM 264 CE3 TRP A 360 0.873 -0.058 6.966 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.666 0.258 9.317 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.158 -0.771 8.115 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.391 -0.610 9.277 1.00 0.00 C ATOM 0 H TRP A 360 -0.932 4.222 3.699 1.00 0.00 H new ATOM 0 HA TRP A 360 1.252 3.180 5.345 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.178 2.084 3.953 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.166 0.998 4.243 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.468 3.069 6.151 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.639 2.211 8.585 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.469 -0.189 6.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.255 0.381 10.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 1.986 -1.464 8.118 1.00 0.00 H new ATOM 0 HH2 TRP A 360 0.639 -1.183 10.158 1.00 0.00 H new ATOM 278 N ARG A 361 2.883 2.553 3.602 1.00 0.00 N ATOM 279 CA ARG A 361 3.893 2.276 2.588 1.00 0.00 C ATOM 280 C ARG A 361 4.558 0.925 2.838 1.00 0.00 C ATOM 281 O ARG A 361 4.490 0.383 3.941 1.00 0.00 O ATOM 282 CB ARG A 361 4.950 3.382 2.575 1.00 0.00 C ATOM 283 CG ARG A 361 4.423 4.722 2.089 1.00 0.00 C ATOM 284 CD ARG A 361 5.545 5.605 1.565 1.00 0.00 C ATOM 285 NE ARG A 361 5.219 7.024 1.670 1.00 0.00 N ATOM 286 CZ ARG A 361 6.131 7.990 1.670 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.419 7.690 1.571 1.00 0.00 N ATOM 288 NH2 ARG A 361 5.756 9.259 1.769 1.00 0.00 N ATOM 0 H ARG A 361 3.231 2.535 4.561 1.00 0.00 H new ATOM 0 HA ARG A 361 3.398 2.244 1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.350 3.502 3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.778 3.074 1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.687 4.561 1.301 1.00 0.00 H new ATOM 0 HG3 ARG A 361 3.910 5.230 2.905 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.458 5.401 2.124 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.746 5.355 0.523 1.00 0.00 H new ATOM 0 HE ARG A 361 4.237 7.288 1.748 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.711 6.716 1.495 1.00 0.00 H new ATOM 0 HH12 ARG A 361 8.117 8.433 1.571 1.00 0.00 H new ATOM 0 HH21 ARG A 361 4.766 9.494 1.845 1.00 0.00 H new ATOM 0 HH22 ARG A 361 6.457 10.000 1.769 1.00 0.00 H new ATOM 302 N PHE A 362 5.200 0.387 1.806 1.00 0.00 N ATOM 303 CA PHE A 362 5.876 -0.901 1.913 1.00 0.00 C ATOM 304 C PHE A 362 7.108 -0.945 1.014 1.00 0.00 C ATOM 305 O PHE A 362 7.175 -0.249 0.001 1.00 0.00 O ATOM 306 CB PHE A 362 4.919 -2.035 1.542 1.00 0.00 C ATOM 307 CG PHE A 362 3.558 -1.899 2.163 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.657 -0.959 1.690 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.180 -2.710 3.221 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.404 -0.831 2.260 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.928 -2.587 3.795 1.00 0.00 C ATOM 312 CZ PHE A 362 1.039 -1.647 3.313 1.00 0.00 C ATOM 0 H PHE A 362 5.266 0.823 0.886 1.00 0.00 H new ATOM 0 HA PHE A 362 6.198 -1.030 2.946 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.813 -2.070 0.458 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.357 -2.984 1.850 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.937 -0.319 0.866 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.871 -3.447 3.602 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.711 -0.094 1.882 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.646 -3.225 4.619 1.00 0.00 H new ATOM 0 HZ PHE A 362 0.060 -1.550 3.758 1.00 0.00 H new ATOM 322 N SER A 363 8.080 -1.768 1.393 1.00 0.00 N ATOM 323 CA SER A 363 9.312 -1.900 0.624 1.00 0.00 C ATOM 324 C SER A 363 9.080 -2.731 -0.634 1.00 0.00 C ATOM 325 O SER A 363 9.680 -2.476 -1.679 1.00 0.00 O ATOM 326 CB SER A 363 10.405 -2.544 1.479 1.00 0.00 C ATOM 327 OG SER A 363 11.578 -2.777 0.718 1.00 0.00 O ATOM 0 H SER A 363 8.039 -2.353 2.227 1.00 0.00 H new ATOM 0 HA SER A 363 9.634 -0.902 0.326 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.639 -1.896 2.324 1.00 0.00 H new ATOM 0 HB3 SER A 363 10.042 -3.486 1.890 1.00 0.00 H new ATOM 0 HG SER A 363 12.261 -3.188 1.288 1.00 0.00 H new ATOM 333 N ARG A 364 8.206 -3.726 -0.526 1.00 0.00 N ATOM 334 CA ARG A 364 7.895 -4.596 -1.654 1.00 0.00 C ATOM 335 C ARG A 364 6.490 -4.321 -2.182 1.00 0.00 C ATOM 336 O ARG A 364 5.703 -3.620 -1.545 1.00 0.00 O ATOM 337 CB ARG A 364 8.019 -6.064 -1.243 1.00 0.00 C ATOM 338 CG ARG A 364 9.400 -6.439 -0.730 1.00 0.00 C ATOM 339 CD ARG A 364 9.350 -7.677 0.151 1.00 0.00 C ATOM 340 NE ARG A 364 10.652 -7.985 0.737 1.00 0.00 N ATOM 341 CZ ARG A 364 10.878 -9.039 1.513 1.00 0.00 C ATOM 342 NH1 ARG A 364 9.894 -9.882 1.794 1.00 0.00 N ATOM 343 NH2 ARG A 364 12.090 -9.251 2.009 1.00 0.00 N ATOM 0 H ARG A 364 7.701 -3.950 0.331 1.00 0.00 H new ATOM 0 HA ARG A 364 8.610 -4.387 -2.449 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.282 -6.279 -0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.775 -6.694 -2.099 1.00 0.00 H new ATOM 0 HG2 ARG A 364 10.066 -6.618 -1.574 1.00 0.00 H new ATOM 0 HG3 ARG A 364 9.818 -5.606 -0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 364 8.621 -7.526 0.947 1.00 0.00 H new ATOM 0 HD3 ARG A 364 9.007 -8.528 -0.438 1.00 0.00 H new ATOM 0 HE ARG A 364 11.430 -7.356 0.539 1.00 0.00 H new ATOM 0 HH11 ARG A 364 8.961 -9.722 1.414 1.00 0.00 H new ATOM 0 HH12 ARG A 364 10.070 -10.691 2.390 1.00 0.00 H new ATOM 0 HH21 ARG A 364 12.849 -8.604 1.795 1.00 0.00 H new ATOM 0 HH22 ARG A 364 12.263 -10.061 2.605 1.00 0.00 H new ATOM 357 N SER A 365 6.182 -4.877 -3.349 1.00 0.00 N ATOM 358 CA SER A 365 4.874 -4.688 -3.964 1.00 0.00 C ATOM 359 C SER A 365 3.815 -5.527 -3.257 1.00 0.00 C ATOM 360 O SER A 365 2.811 -5.002 -2.774 1.00 0.00 O ATOM 361 CB SER A 365 4.926 -5.058 -5.448 1.00 0.00 C ATOM 362 OG SER A 365 5.348 -6.399 -5.625 1.00 0.00 O ATOM 0 H SER A 365 6.821 -5.462 -3.888 1.00 0.00 H new ATOM 0 HA SER A 365 4.604 -3.636 -3.868 1.00 0.00 H new ATOM 0 HB2 SER A 365 3.941 -4.921 -5.895 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.608 -4.387 -5.970 1.00 0.00 H new ATOM 0 HG SER A 365 5.371 -6.611 -6.581 1.00 0.00 H new ATOM 368 N ASP A 366 4.046 -6.834 -3.199 1.00 0.00 N ATOM 369 CA ASP A 366 3.113 -7.748 -2.550 1.00 0.00 C ATOM 370 C ASP A 366 2.676 -7.205 -1.193 1.00 0.00 C ATOM 371 O ASP A 366 1.504 -7.290 -0.829 1.00 0.00 O ATOM 372 CB ASP A 366 3.752 -9.127 -2.380 1.00 0.00 C ATOM 373 CG ASP A 366 4.837 -9.136 -1.321 1.00 0.00 C ATOM 374 OD1 ASP A 366 5.869 -8.462 -1.524 1.00 0.00 O ATOM 375 OD2 ASP A 366 4.654 -9.815 -0.290 1.00 0.00 O ATOM 0 H ASP A 366 4.872 -7.285 -3.594 1.00 0.00 H new ATOM 0 HA ASP A 366 2.232 -7.840 -3.185 1.00 0.00 H new ATOM 0 HB2 ASP A 366 2.982 -9.851 -2.113 1.00 0.00 H new ATOM 0 HB3 ASP A 366 4.175 -9.448 -3.332 1.00 0.00 H new ATOM 380 N GLU A 367 3.627 -6.649 -0.450 1.00 0.00 N ATOM 381 CA GLU A 367 3.340 -6.094 0.868 1.00 0.00 C ATOM 382 C GLU A 367 2.314 -4.968 0.772 1.00 0.00 C ATOM 383 O GLU A 367 1.480 -4.795 1.662 1.00 0.00 O ATOM 384 CB GLU A 367 4.624 -5.574 1.518 1.00 0.00 C ATOM 385 CG GLU A 367 5.672 -6.652 1.741 1.00 0.00 C ATOM 386 CD GLU A 367 5.523 -7.343 3.082 1.00 0.00 C ATOM 387 OE1 GLU A 367 5.808 -6.700 4.115 1.00 0.00 O ATOM 388 OE2 GLU A 367 5.122 -8.525 3.100 1.00 0.00 O ATOM 0 H GLU A 367 4.602 -6.571 -0.738 1.00 0.00 H new ATOM 0 HA GLU A 367 2.925 -6.890 1.486 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.048 -4.791 0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.377 -5.115 2.475 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.600 -7.393 0.945 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.665 -6.207 1.674 1.00 0.00 H new ATOM 395 N LEU A 368 2.381 -4.205 -0.313 1.00 0.00 N ATOM 396 CA LEU A 368 1.459 -3.095 -0.527 1.00 0.00 C ATOM 397 C LEU A 368 0.124 -3.593 -1.070 1.00 0.00 C ATOM 398 O LEU A 368 -0.939 -3.164 -0.622 1.00 0.00 O ATOM 399 CB LEU A 368 2.069 -2.078 -1.493 1.00 0.00 C ATOM 400 CG LEU A 368 1.084 -1.137 -2.186 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.527 -0.124 -1.198 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.754 -0.430 -3.356 1.00 0.00 C ATOM 0 H LEU A 368 3.065 -4.335 -1.059 1.00 0.00 H new ATOM 0 HA LEU A 368 1.282 -2.612 0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.793 -1.475 -0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.622 -2.621 -2.259 1.00 0.00 H new ATOM 0 HG LEU A 368 0.255 -1.731 -2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 368 -0.172 0.537 -1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 368 0.009 -0.647 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.344 0.465 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 368 1.038 0.236 -3.837 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.602 0.151 -2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 368 2.103 -1.170 -4.077 1.00 0.00 H new ATOM 414 N SER A 369 0.187 -4.503 -2.038 1.00 0.00 N ATOM 415 CA SER A 369 -1.017 -5.059 -2.644 1.00 0.00 C ATOM 416 C SER A 369 -1.903 -5.715 -1.589 1.00 0.00 C ATOM 417 O SER A 369 -3.115 -5.501 -1.560 1.00 0.00 O ATOM 418 CB SER A 369 -0.647 -6.079 -3.722 1.00 0.00 C ATOM 419 OG SER A 369 -1.780 -6.826 -4.129 1.00 0.00 O ATOM 0 H SER A 369 1.059 -4.870 -2.419 1.00 0.00 H new ATOM 0 HA SER A 369 -1.573 -4.242 -3.103 1.00 0.00 H new ATOM 0 HB2 SER A 369 -0.219 -5.564 -4.582 1.00 0.00 H new ATOM 0 HB3 SER A 369 0.119 -6.754 -3.341 1.00 0.00 H new ATOM 0 HG SER A 369 -1.517 -7.470 -4.820 1.00 0.00 H new ATOM 425 N ARG A 370 -1.288 -6.517 -0.726 1.00 0.00 N ATOM 426 CA ARG A 370 -2.020 -7.207 0.330 1.00 0.00 C ATOM 427 C ARG A 370 -2.735 -6.210 1.237 1.00 0.00 C ATOM 428 O ARG A 370 -3.765 -6.525 1.834 1.00 0.00 O ATOM 429 CB ARG A 370 -1.068 -8.073 1.157 1.00 0.00 C ATOM 430 CG ARG A 370 -0.029 -7.274 1.926 1.00 0.00 C ATOM 431 CD ARG A 370 0.653 -8.123 2.987 1.00 0.00 C ATOM 432 NE ARG A 370 -0.308 -8.717 3.914 1.00 0.00 N ATOM 433 CZ ARG A 370 -0.057 -9.804 4.634 1.00 0.00 C ATOM 434 NH1 ARG A 370 1.116 -10.413 4.536 1.00 0.00 N ATOM 435 NH2 ARG A 370 -0.982 -10.285 5.455 1.00 0.00 N ATOM 0 H ARG A 370 -0.286 -6.705 -0.737 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.768 -7.846 -0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.650 -8.668 1.861 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.558 -8.772 0.494 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.718 -6.885 1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.505 -6.414 2.397 1.00 0.00 H new ATOM 0 HD2 ARG A 370 1.228 -8.914 2.504 1.00 0.00 H new ATOM 0 HD3 ARG A 370 1.361 -7.509 3.543 1.00 0.00 H new ATOM 0 HE ARG A 370 -1.221 -8.273 4.013 1.00 0.00 H new ATOM 0 HH11 ARG A 370 1.830 -10.047 3.906 1.00 0.00 H new ATOM 0 HH12 ARG A 370 1.305 -11.248 5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 370 -1.886 -9.820 5.533 1.00 0.00 H new ATOM 0 HH22 ARG A 370 -0.789 -11.120 6.008 1.00 0.00 H new ATOM 449 N HIS A 371 -2.180 -5.005 1.337 1.00 0.00 N ATOM 450 CA HIS A 371 -2.765 -3.962 2.172 1.00 0.00 C ATOM 451 C HIS A 371 -3.977 -3.335 1.489 1.00 0.00 C ATOM 452 O HIS A 371 -5.025 -3.154 2.109 1.00 0.00 O ATOM 453 CB HIS A 371 -1.725 -2.884 2.480 1.00 0.00 C ATOM 454 CG HIS A 371 -2.324 -1.556 2.829 1.00 0.00 C ATOM 455 ND1 HIS A 371 -2.966 -1.311 4.024 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.374 -0.397 2.132 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.387 -0.059 4.047 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.040 0.518 2.910 1.00 0.00 N ATOM 0 H HIS A 371 -1.327 -4.728 0.851 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.092 -4.419 3.106 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.100 -3.220 3.307 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.072 -2.763 1.616 1.00 0.00 H new ATOM 0 HD1 HIS A 371 -3.096 -1.990 4.774 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.966 -0.224 1.147 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -3.923 0.413 4.857 1.00 0.00 H new ATOM 466 N ARG A 372 -3.826 -3.007 0.210 1.00 0.00 N ATOM 467 CA ARG A 372 -4.908 -2.400 -0.556 1.00 0.00 C ATOM 468 C ARG A 372 -6.234 -3.101 -0.274 1.00 0.00 C ATOM 469 O ARG A 372 -7.300 -2.492 -0.362 1.00 0.00 O ATOM 470 CB ARG A 372 -4.596 -2.456 -2.052 1.00 0.00 C ATOM 471 CG ARG A 372 -3.328 -1.712 -2.439 1.00 0.00 C ATOM 472 CD ARG A 372 -3.566 -0.212 -2.520 1.00 0.00 C ATOM 473 NE ARG A 372 -4.288 0.163 -3.733 1.00 0.00 N ATOM 474 CZ ARG A 372 -3.710 0.293 -4.922 1.00 0.00 C ATOM 475 NH1 ARG A 372 -2.408 0.079 -5.057 1.00 0.00 N ATOM 476 NH2 ARG A 372 -4.434 0.637 -5.979 1.00 0.00 N ATOM 0 H ARG A 372 -2.965 -3.151 -0.318 1.00 0.00 H new ATOM 0 HA ARG A 372 -4.996 -1.358 -0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.502 -3.499 -2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.436 -2.037 -2.606 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.546 -1.919 -1.708 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -2.970 -2.077 -3.401 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.131 0.113 -1.647 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.609 0.309 -2.492 1.00 0.00 H new ATOM 0 HE ARG A 372 -5.291 0.334 -3.663 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -1.848 -0.186 -4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -1.967 0.179 -5.971 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -5.436 0.802 -5.879 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -3.989 0.737 -6.891 1.00 0.00 H new ATOM 490 N ARG A 373 -6.158 -4.384 0.063 1.00 0.00 N ATOM 491 CA ARG A 373 -7.352 -5.169 0.355 1.00 0.00 C ATOM 492 C ARG A 373 -8.241 -4.450 1.367 1.00 0.00 C ATOM 493 O ARG A 373 -9.457 -4.372 1.194 1.00 0.00 O ATOM 494 CB ARG A 373 -6.963 -6.548 0.891 1.00 0.00 C ATOM 495 CG ARG A 373 -6.169 -7.384 -0.099 1.00 0.00 C ATOM 496 CD ARG A 373 -6.136 -8.849 0.308 1.00 0.00 C ATOM 497 NE ARG A 373 -5.619 -9.702 -0.758 1.00 0.00 N ATOM 498 CZ ARG A 373 -5.213 -10.952 -0.566 1.00 0.00 C ATOM 499 NH1 ARG A 373 -5.263 -11.492 0.644 1.00 0.00 N ATOM 500 NH2 ARG A 373 -4.755 -11.666 -1.587 1.00 0.00 N ATOM 0 H ARG A 373 -5.283 -4.902 0.141 1.00 0.00 H new ATOM 0 HA ARG A 373 -7.912 -5.292 -0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.376 -6.423 1.801 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.868 -7.089 1.168 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.610 -7.291 -1.091 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.151 -7.001 -0.166 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -5.516 -8.964 1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -7.141 -9.173 0.576 1.00 0.00 H new ATOM 0 HE ARG A 373 -5.567 -9.317 -1.701 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -5.614 -10.947 1.432 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -4.950 -12.452 0.787 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -4.715 -11.255 -2.520 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -4.443 -12.626 -1.439 1.00 0.00 H new ATOM 514 N SER A 374 -7.624 -3.928 2.422 1.00 0.00 N ATOM 515 CA SER A 374 -8.360 -3.220 3.464 1.00 0.00 C ATOM 516 C SER A 374 -9.376 -2.260 2.854 1.00 0.00 C ATOM 517 O SER A 374 -10.494 -2.122 3.351 1.00 0.00 O ATOM 518 CB SER A 374 -7.393 -2.452 4.367 1.00 0.00 C ATOM 519 OG SER A 374 -7.919 -2.314 5.676 1.00 0.00 O ATOM 0 H SER A 374 -6.617 -3.982 2.578 1.00 0.00 H new ATOM 0 HA SER A 374 -8.896 -3.957 4.062 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.437 -2.974 4.409 1.00 0.00 H new ATOM 0 HB3 SER A 374 -7.200 -1.466 3.943 1.00 0.00 H new ATOM 0 HG SER A 374 -7.282 -1.821 6.234 1.00 0.00 H new ATOM 525 N HIS A 375 -8.979 -1.597 1.772 1.00 0.00 N ATOM 526 CA HIS A 375 -9.855 -0.649 1.092 1.00 0.00 C ATOM 527 C HIS A 375 -10.636 -1.335 -0.024 1.00 0.00 C ATOM 528 O HIS A 375 -10.202 -2.352 -0.564 1.00 0.00 O ATOM 529 CB HIS A 375 -9.040 0.512 0.521 1.00 0.00 C ATOM 530 CG HIS A 375 -8.008 1.042 1.468 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.314 1.862 2.534 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.666 0.863 1.507 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.206 2.166 3.185 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.192 1.572 2.583 1.00 0.00 N ATOM 0 H HIS A 375 -8.057 -1.699 1.348 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.565 -0.260 1.822 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.547 0.184 -0.394 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.718 1.320 0.246 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -6.078 0.273 0.820 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -7.140 2.794 4.061 1.00 0.00 H new ATOM 0 HE2 HIS A 375 -5.215 1.630 2.871 1.00 0.00 H new