USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot -140:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 48:sc= 1.24 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 21:sc= 0.0453 USER MOD Single : A 33 HIS : no HD1:sc= -1.66 K(o=-1.7,f=-3!) USER MOD Single : A 34 SER OG : rot 170:sc= 0.559 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -9.879 0.272 0.623 1.00 0.00 N ATOM 150 CA GLY A 12 -8.860 1.240 0.259 1.00 0.00 C ATOM 151 C GLY A 12 -7.459 0.686 0.423 1.00 0.00 C ATOM 152 O GLY A 12 -6.512 1.434 0.668 1.00 0.00 O ATOM 0 HA2 GLY A 12 -9.008 1.549 -0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.971 2.131 0.877 1.00 0.00 H new ATOM 156 N SER A 13 -7.331 -0.630 0.290 1.00 0.00 N ATOM 157 CA SER A 13 -6.039 -1.294 0.427 1.00 0.00 C ATOM 158 C SER A 13 -5.368 -1.467 -0.933 1.00 0.00 C ATOM 159 O SER A 13 -5.772 -0.848 -1.918 1.00 0.00 O ATOM 160 CB SER A 13 -6.219 -2.656 1.101 1.00 0.00 C ATOM 161 OG SER A 13 -7.011 -2.546 2.270 1.00 0.00 O ATOM 0 H SER A 13 -8.108 -1.259 0.087 1.00 0.00 H new ATOM 0 HA SER A 13 -5.397 -0.669 1.048 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.688 -3.351 0.404 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.244 -3.070 1.356 1.00 0.00 H new ATOM 0 HG SER A 13 -7.112 -3.430 2.681 1.00 0.00 H new ATOM 167 N SER A 14 -4.344 -2.314 -0.982 1.00 0.00 N ATOM 168 CA SER A 14 -3.623 -2.569 -2.217 1.00 0.00 C ATOM 169 C SER A 14 -3.282 -4.050 -2.353 1.00 0.00 C ATOM 170 O SER A 14 -3.065 -4.743 -1.359 1.00 0.00 O ATOM 171 CB SER A 14 -2.347 -1.723 -2.277 1.00 0.00 C ATOM 172 OG SER A 14 -2.351 -0.873 -3.411 1.00 0.00 O ATOM 0 H SER A 14 -3.997 -2.835 -0.177 1.00 0.00 H new ATOM 0 HA SER A 14 -4.269 -2.289 -3.049 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.261 -1.124 -1.370 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.475 -2.376 -2.311 1.00 0.00 H new ATOM 0 HG SER A 14 -1.527 -0.343 -3.425 1.00 0.00 H new ATOM 178 N TRP A 15 -3.237 -4.527 -3.593 1.00 0.00 N ATOM 179 CA TRP A 15 -2.923 -5.925 -3.867 1.00 0.00 C ATOM 180 C TRP A 15 -1.423 -6.176 -3.723 1.00 0.00 C ATOM 181 O TRP A 15 -0.628 -5.238 -3.698 1.00 0.00 O ATOM 182 CB TRP A 15 -3.408 -6.297 -5.277 1.00 0.00 C ATOM 183 CG TRP A 15 -2.671 -7.447 -5.901 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.611 -7.369 -6.757 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.941 -8.841 -5.719 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.204 -8.630 -7.119 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.005 -9.549 -6.495 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.880 -9.561 -4.976 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.984 -10.939 -6.549 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.858 -10.941 -5.030 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.916 -11.617 -5.812 1.00 0.00 C ATOM 0 H TRP A 15 -3.414 -3.965 -4.425 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.438 -6.555 -3.142 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.469 -6.543 -5.230 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.311 -5.425 -5.924 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -1.158 -6.450 -7.100 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.432 -8.846 -7.749 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.611 -9.047 -4.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.258 -11.464 -7.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.580 -11.507 -4.459 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.925 -12.697 -5.835 1.00 0.00 H new ATOM 202 N SER A 16 -1.043 -7.447 -3.630 1.00 0.00 N ATOM 203 CA SER A 16 0.355 -7.816 -3.490 1.00 0.00 C ATOM 204 C SER A 16 0.661 -9.099 -4.258 1.00 0.00 C ATOM 205 O SER A 16 -0.148 -10.027 -4.284 1.00 0.00 O ATOM 206 CB SER A 16 0.717 -7.990 -2.014 1.00 0.00 C ATOM 207 OG SER A 16 -0.438 -8.219 -1.227 1.00 0.00 O ATOM 0 H SER A 16 -1.688 -8.237 -3.649 1.00 0.00 H new ATOM 0 HA SER A 16 0.959 -7.011 -3.910 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.408 -8.826 -1.902 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.233 -7.099 -1.656 1.00 0.00 H new ATOM 0 HG SER A 16 -0.993 -8.905 -1.653 1.00 0.00 H new ATOM 213 N ALA A 17 1.832 -9.142 -4.884 1.00 0.00 N ATOM 214 CA ALA A 17 2.246 -10.309 -5.654 1.00 0.00 C ATOM 215 C ALA A 17 3.162 -11.217 -4.837 1.00 0.00 C ATOM 216 O ALA A 17 3.308 -12.400 -5.141 1.00 0.00 O ATOM 217 CB ALA A 17 2.940 -9.874 -6.935 1.00 0.00 C ATOM 0 H ALA A 17 2.512 -8.382 -4.873 1.00 0.00 H new ATOM 0 HA ALA A 17 1.352 -10.878 -5.909 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.244 -10.754 -7.501 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.254 -9.276 -7.535 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.820 -9.279 -6.688 1.00 0.00 H new ATOM 223 N ASP A 18 3.778 -10.657 -3.798 1.00 0.00 N ATOM 224 CA ASP A 18 4.680 -11.420 -2.940 1.00 0.00 C ATOM 225 C ASP A 18 3.995 -12.671 -2.400 1.00 0.00 C ATOM 226 O ASP A 18 4.626 -13.717 -2.242 1.00 0.00 O ATOM 227 CB ASP A 18 5.169 -10.552 -1.780 1.00 0.00 C ATOM 228 CG ASP A 18 4.038 -9.810 -1.096 1.00 0.00 C ATOM 229 OD1 ASP A 18 3.602 -8.767 -1.630 1.00 0.00 O ATOM 230 OD2 ASP A 18 3.587 -10.270 -0.026 1.00 0.00 O ATOM 0 H ASP A 18 3.669 -9.679 -3.531 1.00 0.00 H new ATOM 0 HA ASP A 18 5.535 -11.729 -3.541 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.681 -11.180 -1.051 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.900 -9.833 -2.151 1.00 0.00 H new ATOM 235 N LEU A 19 2.701 -12.558 -2.120 1.00 0.00 N ATOM 236 CA LEU A 19 1.932 -13.683 -1.600 1.00 0.00 C ATOM 237 C LEU A 19 0.563 -13.773 -2.270 1.00 0.00 C ATOM 238 O LEU A 19 -0.346 -14.435 -1.771 1.00 0.00 O ATOM 239 CB LEU A 19 1.773 -13.555 -0.078 1.00 0.00 C ATOM 240 CG LEU A 19 1.218 -14.787 0.653 1.00 0.00 C ATOM 241 CD1 LEU A 19 -0.279 -14.638 0.895 1.00 0.00 C ATOM 242 CD2 LEU A 19 1.512 -16.068 -0.119 1.00 0.00 C ATOM 0 H LEU A 19 2.163 -11.700 -2.244 1.00 0.00 H new ATOM 0 HA LEU A 19 2.477 -14.600 -1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.746 -13.313 0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.116 -12.710 0.128 1.00 0.00 H new ATOM 0 HG LEU A 19 1.720 -14.857 1.618 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.653 -15.521 1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.463 -13.753 1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.793 -14.533 -0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.107 -16.921 0.424 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.050 -16.013 -1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.590 -16.187 -0.229 1.00 0.00 H new ATOM 254 N ASP A 20 0.426 -13.106 -3.411 1.00 0.00 N ATOM 255 CA ASP A 20 -0.828 -13.108 -4.163 1.00 0.00 C ATOM 256 C ASP A 20 -2.028 -12.879 -3.247 1.00 0.00 C ATOM 257 O ASP A 20 -2.823 -13.786 -3.007 1.00 0.00 O ATOM 258 CB ASP A 20 -0.991 -14.429 -4.918 1.00 0.00 C ATOM 259 CG ASP A 20 -0.006 -14.567 -6.062 1.00 0.00 C ATOM 260 OD1 ASP A 20 1.126 -14.055 -5.936 1.00 0.00 O ATOM 261 OD2 ASP A 20 -0.367 -15.188 -7.083 1.00 0.00 O ATOM 0 H ASP A 20 1.170 -12.554 -3.838 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.788 -12.287 -4.879 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.857 -15.259 -4.225 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.007 -14.499 -5.307 1.00 0.00 H new ATOM 266 N LYS A 21 -2.152 -11.656 -2.745 1.00 0.00 N ATOM 267 CA LYS A 21 -3.253 -11.298 -1.863 1.00 0.00 C ATOM 268 C LYS A 21 -3.359 -9.784 -1.722 1.00 0.00 C ATOM 269 O LYS A 21 -2.536 -9.042 -2.259 1.00 0.00 O ATOM 270 CB LYS A 21 -3.071 -11.947 -0.487 1.00 0.00 C ATOM 271 CG LYS A 21 -1.967 -11.318 0.351 1.00 0.00 C ATOM 272 CD LYS A 21 -2.532 -10.374 1.401 1.00 0.00 C ATOM 273 CE LYS A 21 -1.846 -10.558 2.746 1.00 0.00 C ATOM 274 NZ LYS A 21 -2.276 -11.814 3.420 1.00 0.00 N ATOM 0 H LYS A 21 -1.501 -10.894 -2.935 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.178 -11.670 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.011 -11.883 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.852 -13.006 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.388 -12.102 0.839 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.282 -10.773 -0.298 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.410 -9.343 1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.602 -10.549 1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.765 -10.574 2.604 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.070 -9.706 3.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.786 -11.903 4.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.303 -11.788 3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.039 -12.629 2.819 1.00 0.00 H new ATOM 288 N CYS A 22 -4.373 -9.328 -0.996 1.00 0.00 N ATOM 289 CA CYS A 22 -4.578 -7.901 -0.786 1.00 0.00 C ATOM 290 C CYS A 22 -4.375 -7.538 0.680 1.00 0.00 C ATOM 291 O CYS A 22 -4.674 -8.333 1.572 1.00 0.00 O ATOM 292 CB CYS A 22 -5.982 -7.491 -1.240 1.00 0.00 C ATOM 293 SG CYS A 22 -7.328 -8.185 -0.226 1.00 0.00 S ATOM 0 H CYS A 22 -5.065 -9.925 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.843 -7.360 -1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.054 -6.403 -1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.123 -7.804 -2.274 1.00 0.00 H new ATOM 0 HG CYS A 22 -6.862 -8.529 0.938 1.00 0.00 H new ATOM 298 N MET A 23 -3.867 -6.336 0.925 1.00 0.00 N ATOM 299 CA MET A 23 -3.627 -5.876 2.285 1.00 0.00 C ATOM 300 C MET A 23 -3.392 -4.369 2.320 1.00 0.00 C ATOM 301 O MET A 23 -2.652 -3.826 1.499 1.00 0.00 O ATOM 302 CB MET A 23 -2.427 -6.607 2.889 1.00 0.00 C ATOM 303 CG MET A 23 -2.135 -6.213 4.327 1.00 0.00 C ATOM 304 SD MET A 23 -2.812 -7.383 5.520 1.00 0.00 S ATOM 305 CE MET A 23 -2.001 -6.843 7.022 1.00 0.00 C ATOM 0 H MET A 23 -3.614 -5.664 0.200 1.00 0.00 H new ATOM 0 HA MET A 23 -4.515 -6.098 2.877 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.607 -7.681 2.845 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.546 -6.406 2.280 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.057 -6.140 4.468 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.549 -5.223 4.520 1.00 0.00 H new ATOM 0 HE1 MET A 23 -2.319 -7.472 7.853 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.921 -6.921 6.900 1.00 0.00 H new ATOM 0 HE3 MET A 23 -2.269 -5.807 7.228 1.00 0.00 H new ATOM 315 N ASP A 24 -4.029 -3.700 3.275 1.00 0.00 N ATOM 316 CA ASP A 24 -3.893 -2.255 3.420 1.00 0.00 C ATOM 317 C ASP A 24 -2.432 -1.861 3.608 1.00 0.00 C ATOM 318 O ASP A 24 -1.628 -2.640 4.119 1.00 0.00 O ATOM 319 CB ASP A 24 -4.722 -1.759 4.606 1.00 0.00 C ATOM 320 CG ASP A 24 -5.216 -0.339 4.411 1.00 0.00 C ATOM 321 OD1 ASP A 24 -5.330 0.095 3.246 1.00 0.00 O ATOM 322 OD2 ASP A 24 -5.486 0.340 5.425 1.00 0.00 O ATOM 0 H ASP A 24 -4.645 -4.136 3.961 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.262 -1.789 2.507 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.576 -2.421 4.752 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.120 -1.810 5.513 1.00 0.00 H new ATOM 327 N CYS A 25 -2.097 -0.645 3.189 1.00 0.00 N ATOM 328 CA CYS A 25 -0.731 -0.146 3.309 1.00 0.00 C ATOM 329 C CYS A 25 -0.498 0.490 4.674 1.00 0.00 C ATOM 330 O CYS A 25 0.592 0.391 5.237 1.00 0.00 O ATOM 331 CB CYS A 25 -0.430 0.866 2.203 1.00 0.00 C ATOM 332 SG CYS A 25 -1.691 2.169 2.008 1.00 0.00 S ATOM 0 H CYS A 25 -2.751 0.012 2.764 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.056 -0.995 3.205 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.531 1.336 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.327 0.333 1.258 1.00 0.00 H new ATOM 337 N ALA A 26 -1.527 1.142 5.202 1.00 0.00 N ATOM 338 CA ALA A 26 -1.434 1.795 6.505 1.00 0.00 C ATOM 339 C ALA A 26 -0.817 0.867 7.550 1.00 0.00 C ATOM 340 O ALA A 26 -0.201 1.323 8.512 1.00 0.00 O ATOM 341 CB ALA A 26 -2.809 2.261 6.960 1.00 0.00 C ATOM 0 H ALA A 26 -2.436 1.233 4.749 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.781 2.662 6.400 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.725 2.746 7.933 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.212 2.968 6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.476 1.403 7.039 1.00 0.00 H new ATOM 347 N SER A 27 -0.988 -0.436 7.352 1.00 0.00 N ATOM 348 CA SER A 27 -0.449 -1.427 8.276 1.00 0.00 C ATOM 349 C SER A 27 1.070 -1.311 8.380 1.00 0.00 C ATOM 350 O SER A 27 1.636 -1.431 9.466 1.00 0.00 O ATOM 351 CB SER A 27 -0.834 -2.838 7.828 1.00 0.00 C ATOM 352 OG SER A 27 -2.107 -3.203 8.332 1.00 0.00 O ATOM 0 H SER A 27 -1.496 -0.830 6.560 1.00 0.00 H new ATOM 0 HA SER A 27 -0.877 -1.236 9.260 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.842 -2.888 6.739 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.085 -3.550 8.174 1.00 0.00 H new ATOM 0 HG SER A 27 -2.090 -4.141 8.614 1.00 0.00 H new ATOM 358 N CYS A 28 1.725 -1.078 7.246 1.00 0.00 N ATOM 359 CA CYS A 28 3.174 -0.950 7.216 1.00 0.00 C ATOM 360 C CYS A 28 3.606 0.486 7.509 1.00 0.00 C ATOM 361 O CYS A 28 4.369 1.085 6.751 1.00 0.00 O ATOM 362 CB CYS A 28 3.725 -1.406 5.860 1.00 0.00 C ATOM 363 SG CYS A 28 3.291 -0.319 4.462 1.00 0.00 S ATOM 0 H CYS A 28 1.273 -0.974 6.337 1.00 0.00 H new ATOM 0 HA CYS A 28 3.584 -1.593 7.995 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.811 -1.473 5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.356 -2.410 5.651 1.00 0.00 H new ATOM 368 N ARG A 29 3.116 1.031 8.618 1.00 0.00 N ATOM 369 CA ARG A 29 3.452 2.394 9.015 1.00 0.00 C ATOM 370 C ARG A 29 4.596 2.400 10.026 1.00 0.00 C ATOM 371 O ARG A 29 4.624 3.221 10.942 1.00 0.00 O ATOM 372 CB ARG A 29 2.228 3.090 9.611 1.00 0.00 C ATOM 373 CG ARG A 29 2.420 4.583 9.824 1.00 0.00 C ATOM 374 CD ARG A 29 1.159 5.361 9.486 1.00 0.00 C ATOM 375 NE ARG A 29 1.340 6.800 9.660 1.00 0.00 N ATOM 376 CZ ARG A 29 1.292 7.416 10.838 1.00 0.00 C ATOM 377 NH1 ARG A 29 1.070 6.725 11.949 1.00 0.00 N ATOM 378 NH2 ARG A 29 1.468 8.729 10.907 1.00 0.00 N ATOM 0 H ARG A 29 2.485 0.549 9.258 1.00 0.00 H new ATOM 0 HA ARG A 29 3.773 2.936 8.125 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.374 2.932 8.952 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.984 2.624 10.566 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.697 4.771 10.861 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.244 4.937 9.204 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.871 5.154 8.455 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.341 5.019 10.120 1.00 0.00 H new ATOM 0 HE ARG A 29 1.513 7.366 8.829 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.935 5.715 11.903 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.035 7.204 12.849 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.640 9.266 10.057 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.431 9.202 11.810 1.00 0.00 H new ATOM 392 N ALA A 30 5.538 1.479 9.850 1.00 0.00 N ATOM 393 CA ALA A 30 6.685 1.377 10.743 1.00 0.00 C ATOM 394 C ALA A 30 7.726 0.411 10.185 1.00 0.00 C ATOM 395 O ALA A 30 8.927 0.677 10.238 1.00 0.00 O ATOM 396 CB ALA A 30 6.238 0.933 12.128 1.00 0.00 C ATOM 0 H ALA A 30 5.529 0.792 9.096 1.00 0.00 H new ATOM 0 HA ALA A 30 7.144 2.362 10.822 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.105 0.861 12.785 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.535 1.660 12.534 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.753 -0.041 12.059 1.00 0.00 H new ATOM 402 N ARG A 31 7.255 -0.710 9.649 1.00 0.00 N ATOM 403 CA ARG A 31 8.141 -1.717 9.077 1.00 0.00 C ATOM 404 C ARG A 31 7.729 -2.049 7.643 1.00 0.00 C ATOM 405 O ARG A 31 6.972 -2.991 7.409 1.00 0.00 O ATOM 406 CB ARG A 31 8.128 -2.985 9.934 1.00 0.00 C ATOM 407 CG ARG A 31 9.382 -3.164 10.773 1.00 0.00 C ATOM 408 CD ARG A 31 9.344 -2.298 12.021 1.00 0.00 C ATOM 409 NE ARG A 31 10.685 -1.930 12.473 1.00 0.00 N ATOM 410 CZ ARG A 31 11.495 -2.751 13.136 1.00 0.00 C ATOM 411 NH1 ARG A 31 11.107 -3.986 13.428 1.00 0.00 N ATOM 412 NH2 ARG A 31 12.699 -2.337 13.508 1.00 0.00 N ATOM 0 H ARG A 31 6.263 -0.944 9.599 1.00 0.00 H new ATOM 0 HA ARG A 31 9.153 -1.311 9.061 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.260 -2.959 10.593 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.009 -3.852 9.284 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.484 -4.211 11.058 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.259 -2.909 10.178 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.769 -1.394 11.818 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.827 -2.833 12.818 1.00 0.00 H new ATOM 0 HE ARG A 31 11.019 -0.988 12.268 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.183 -4.311 13.144 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.733 -4.610 13.937 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.004 -1.389 13.286 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.320 -2.966 14.016 1.00 0.00 H new ATOM 426 N PRO A 32 8.224 -1.276 6.661 1.00 0.00 N ATOM 427 CA PRO A 32 7.903 -1.493 5.246 1.00 0.00 C ATOM 428 C PRO A 32 8.474 -2.804 4.717 1.00 0.00 C ATOM 429 O PRO A 32 9.687 -2.950 4.571 1.00 0.00 O ATOM 430 CB PRO A 32 8.554 -0.301 4.540 1.00 0.00 C ATOM 431 CG PRO A 32 9.636 0.144 5.461 1.00 0.00 C ATOM 432 CD PRO A 32 9.136 -0.132 6.851 1.00 0.00 C ATOM 0 HA PRO A 32 6.828 -1.563 5.081 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.955 -0.588 3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.832 0.496 4.364 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.562 -0.396 5.265 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.851 1.204 5.327 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.952 -0.376 7.531 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.618 0.730 7.271 1.00 0.00 H new ATOM 440 N HIS A 33 7.591 -3.754 4.431 1.00 0.00 N ATOM 441 CA HIS A 33 8.005 -5.054 3.918 1.00 0.00 C ATOM 442 C HIS A 33 6.850 -5.748 3.202 1.00 0.00 C ATOM 443 O HIS A 33 6.438 -6.845 3.581 1.00 0.00 O ATOM 444 CB HIS A 33 8.523 -5.935 5.056 1.00 0.00 C ATOM 445 CG HIS A 33 9.932 -5.626 5.458 1.00 0.00 C ATOM 446 ND1 HIS A 33 10.922 -5.309 4.551 1.00 0.00 N ATOM 447 CD2 HIS A 33 10.518 -5.589 6.679 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.053 -5.090 5.197 1.00 0.00 C ATOM 449 NE2 HIS A 33 11.835 -5.253 6.489 1.00 0.00 N ATOM 0 H HIS A 33 6.583 -3.648 4.546 1.00 0.00 H new ATOM 0 HA HIS A 33 8.810 -4.895 3.200 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.872 -5.816 5.922 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.461 -6.980 4.753 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.038 -5.787 7.626 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.997 -4.823 4.745 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.532 -5.147 7.226 1.00 0.00 H new ATOM 458 N SER A 34 6.332 -5.101 2.163 1.00 0.00 N ATOM 459 CA SER A 34 5.228 -5.652 1.392 1.00 0.00 C ATOM 460 C SER A 34 5.059 -4.907 0.073 1.00 0.00 C ATOM 461 O SER A 34 5.221 -3.688 0.010 1.00 0.00 O ATOM 462 CB SER A 34 3.929 -5.589 2.198 1.00 0.00 C ATOM 463 OG SER A 34 4.026 -4.647 3.252 1.00 0.00 O ATOM 0 H SER A 34 6.661 -4.193 1.837 1.00 0.00 H new ATOM 0 HA SER A 34 5.459 -6.694 1.172 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.103 -5.319 1.540 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.703 -6.574 2.606 1.00 0.00 H new ATOM 0 HG SER A 34 3.141 -4.509 3.650 1.00 0.00 H new ATOM 469 N ASP A 35 4.733 -5.651 -0.979 1.00 0.00 N ATOM 470 CA ASP A 35 4.544 -5.067 -2.299 1.00 0.00 C ATOM 471 C ASP A 35 3.295 -4.191 -2.338 1.00 0.00 C ATOM 472 O ASP A 35 3.287 -3.135 -2.972 1.00 0.00 O ATOM 473 CB ASP A 35 4.439 -6.168 -3.355 1.00 0.00 C ATOM 474 CG ASP A 35 4.338 -5.612 -4.762 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.203 -4.795 -5.141 1.00 0.00 O ATOM 476 OD2 ASP A 35 3.393 -5.994 -5.484 1.00 0.00 O ATOM 0 H ASP A 35 4.594 -6.661 -0.941 1.00 0.00 H new ATOM 0 HA ASP A 35 5.410 -4.442 -2.517 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.311 -6.818 -3.286 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.565 -6.785 -3.147 1.00 0.00 H new ATOM 481 N PHE A 36 2.241 -4.635 -1.662 1.00 0.00 N ATOM 482 CA PHE A 36 0.988 -3.890 -1.630 1.00 0.00 C ATOM 483 C PHE A 36 1.188 -2.491 -1.051 1.00 0.00 C ATOM 484 O PHE A 36 0.389 -1.589 -1.302 1.00 0.00 O ATOM 485 CB PHE A 36 -0.071 -4.650 -0.827 1.00 0.00 C ATOM 486 CG PHE A 36 0.293 -4.873 0.614 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.215 -3.836 1.529 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.703 -6.121 1.054 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.541 -4.040 2.857 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.032 -6.331 2.380 1.00 0.00 C ATOM 491 CZ PHE A 36 0.950 -5.289 3.283 1.00 0.00 C ATOM 0 H PHE A 36 2.229 -5.505 -1.130 1.00 0.00 H new ATOM 0 HA PHE A 36 0.640 -3.784 -2.657 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.010 -4.099 -0.872 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.246 -5.616 -1.300 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.104 -2.858 1.201 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.766 -6.940 0.353 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.476 -3.224 3.561 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.353 -7.308 2.709 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.205 -5.450 4.320 1.00 0.00 H new ATOM 501 N CYS A 37 2.258 -2.310 -0.281 1.00 0.00 N ATOM 502 CA CYS A 37 2.552 -1.012 0.318 1.00 0.00 C ATOM 503 C CYS A 37 3.229 -0.097 -0.694 1.00 0.00 C ATOM 504 O CYS A 37 2.960 1.104 -0.741 1.00 0.00 O ATOM 505 CB CYS A 37 3.441 -1.179 1.552 1.00 0.00 C ATOM 506 SG CYS A 37 2.531 -1.593 3.075 1.00 0.00 S ATOM 0 H CYS A 37 2.933 -3.042 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 37 1.610 -0.557 0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.174 -1.962 1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.997 -0.255 1.714 1.00 0.00 H new ATOM 511 N LEU A 38 4.108 -0.673 -1.508 1.00 0.00 N ATOM 512 CA LEU A 38 4.821 0.089 -2.525 1.00 0.00 C ATOM 513 C LEU A 38 3.855 0.602 -3.589 1.00 0.00 C ATOM 514 O LEU A 38 4.098 1.632 -4.218 1.00 0.00 O ATOM 515 CB LEU A 38 5.908 -0.774 -3.171 1.00 0.00 C ATOM 516 CG LEU A 38 7.279 -0.105 -3.291 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.362 -1.147 -3.520 1.00 0.00 C ATOM 518 CD2 LEU A 38 7.275 0.920 -4.415 1.00 0.00 C ATOM 0 H LEU A 38 4.343 -1.665 -1.482 1.00 0.00 H new ATOM 0 HA LEU A 38 5.292 0.946 -2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.017 -1.690 -2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.575 -1.066 -4.167 1.00 0.00 H new ATOM 0 HG LEU A 38 7.494 0.412 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.330 -0.653 -3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.380 -1.843 -2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.153 -1.693 -4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.258 1.386 -4.486 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.039 0.426 -5.357 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.525 1.684 -4.208 1.00 0.00 H new ATOM 530 N GLY A 39 2.759 -0.124 -3.786 1.00 0.00 N ATOM 531 CA GLY A 39 1.772 0.272 -4.773 1.00 0.00 C ATOM 532 C GLY A 39 0.749 1.238 -4.212 1.00 0.00 C ATOM 533 O GLY A 39 0.167 2.035 -4.949 1.00 0.00 O ATOM 0 H GLY A 39 2.537 -0.981 -3.279 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.276 0.734 -5.622 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.262 -0.615 -5.149 1.00 0.00 H new ATOM 537 N CYS A 40 0.530 1.169 -2.903 1.00 0.00 N ATOM 538 CA CYS A 40 -0.430 2.045 -2.241 1.00 0.00 C ATOM 539 C CYS A 40 -0.034 3.509 -2.405 1.00 0.00 C ATOM 540 O CYS A 40 -0.887 4.396 -2.405 1.00 0.00 O ATOM 541 CB CYS A 40 -0.527 1.692 -0.757 1.00 0.00 C ATOM 542 SG CYS A 40 -2.109 2.154 0.020 1.00 0.00 S ATOM 0 H CYS A 40 1.004 0.516 -2.280 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.404 1.899 -2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.378 0.619 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.285 2.187 -0.224 1.00 0.00 H new ATOM 547 N ALA A 41 1.265 3.752 -2.545 1.00 0.00 N ATOM 548 CA ALA A 41 1.775 5.108 -2.708 1.00 0.00 C ATOM 549 C ALA A 41 1.176 5.775 -3.942 1.00 0.00 C ATOM 550 O ALA A 41 1.377 5.318 -5.068 1.00 0.00 O ATOM 551 CB ALA A 41 3.293 5.088 -2.799 1.00 0.00 C ATOM 0 H ALA A 41 1.983 3.028 -2.549 1.00 0.00 H new ATOM 0 HA ALA A 41 1.480 5.691 -1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.664 6.106 -2.921 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.707 4.658 -1.887 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.598 4.486 -3.655 1.00 0.00 H new