USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 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 -160:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 9:sc= -0.464 USER MOD Single : A 16 SER OG : rot 75:sc= -0.0387 USER MOD Single : A 21 LYS NZ :NH3+ 163:sc=-0.000741 (180deg=-0.0748) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.3) USER MOD Single : A 34 SER OG : rot -138:sc= 0.382! USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -10.550 -0.077 -0.550 1.00 0.00 N ATOM 150 CA GLY A 12 -9.392 0.773 -0.755 1.00 0.00 C ATOM 151 C GLY A 12 -8.113 0.148 -0.234 1.00 0.00 C ATOM 152 O GLY A 12 -7.312 0.813 0.422 1.00 0.00 O ATOM 0 HA2 GLY A 12 -9.283 0.982 -1.819 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.554 1.729 -0.257 1.00 0.00 H new ATOM 156 N SER A 13 -7.919 -1.134 -0.525 1.00 0.00 N ATOM 157 CA SER A 13 -6.728 -1.848 -0.081 1.00 0.00 C ATOM 158 C SER A 13 -5.780 -2.103 -1.249 1.00 0.00 C ATOM 159 O SER A 13 -6.208 -2.195 -2.400 1.00 0.00 O ATOM 160 CB SER A 13 -7.115 -3.173 0.577 1.00 0.00 C ATOM 161 OG SER A 13 -8.398 -3.091 1.172 1.00 0.00 O ATOM 0 H SER A 13 -8.572 -1.700 -1.067 1.00 0.00 H new ATOM 0 HA SER A 13 -6.214 -1.225 0.651 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.106 -3.969 -0.168 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.376 -3.436 1.334 1.00 0.00 H new ATOM 0 HG SER A 13 -8.623 -3.951 1.584 1.00 0.00 H new ATOM 167 N SER A 14 -4.491 -2.211 -0.946 1.00 0.00 N ATOM 168 CA SER A 14 -3.482 -2.449 -1.962 1.00 0.00 C ATOM 169 C SER A 14 -3.276 -3.942 -2.199 1.00 0.00 C ATOM 170 O SER A 14 -3.346 -4.744 -1.268 1.00 0.00 O ATOM 171 CB SER A 14 -2.160 -1.798 -1.554 1.00 0.00 C ATOM 172 OG SER A 14 -1.866 -2.052 -0.191 1.00 0.00 O ATOM 0 H SER A 14 -4.122 -2.136 0.002 1.00 0.00 H new ATOM 0 HA SER A 14 -3.831 -2.003 -2.893 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.354 -2.180 -2.181 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.213 -0.723 -1.724 1.00 0.00 H new ATOM 0 HG SER A 14 -2.503 -2.706 0.165 1.00 0.00 H new ATOM 178 N TRP A 15 -3.020 -4.306 -3.451 1.00 0.00 N ATOM 179 CA TRP A 15 -2.799 -5.701 -3.814 1.00 0.00 C ATOM 180 C TRP A 15 -1.397 -6.147 -3.398 1.00 0.00 C ATOM 181 O TRP A 15 -0.516 -5.320 -3.170 1.00 0.00 O ATOM 182 CB TRP A 15 -3.001 -5.888 -5.325 1.00 0.00 C ATOM 183 CG TRP A 15 -2.376 -7.135 -5.878 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.229 -7.217 -6.614 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.865 -8.475 -5.743 1.00 0.00 C ATOM 186 NE1 TRP A 15 -0.974 -8.526 -6.944 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.962 -9.317 -6.421 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.975 -9.046 -5.115 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.139 -10.696 -6.487 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -4.148 -10.415 -5.181 1.00 0.00 C ATOM 191 CH2 TRP A 15 -3.233 -11.227 -5.863 1.00 0.00 C ATOM 0 H TRP A 15 -2.960 -3.653 -4.232 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.523 -6.321 -3.285 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.070 -5.905 -5.538 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.586 -5.025 -5.846 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.613 -6.376 -6.896 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.178 -8.855 -7.490 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.686 -8.428 -4.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.436 -11.325 -7.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.003 -10.866 -4.699 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.395 -12.294 -5.897 1.00 0.00 H new ATOM 202 N SER A 16 -1.198 -7.458 -3.305 1.00 0.00 N ATOM 203 CA SER A 16 0.090 -8.007 -2.922 1.00 0.00 C ATOM 204 C SER A 16 0.431 -9.234 -3.761 1.00 0.00 C ATOM 205 O SER A 16 -0.254 -10.254 -3.696 1.00 0.00 O ATOM 206 CB SER A 16 0.095 -8.372 -1.436 1.00 0.00 C ATOM 207 OG SER A 16 -0.873 -7.623 -0.723 1.00 0.00 O ATOM 0 H SER A 16 -1.916 -8.158 -3.491 1.00 0.00 H new ATOM 0 HA SER A 16 0.848 -7.244 -3.102 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.107 -9.437 -1.319 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.084 -8.187 -1.016 1.00 0.00 H new ATOM 0 HG SER A 16 -1.767 -7.972 -0.921 1.00 0.00 H new ATOM 213 N ALA A 17 1.495 -9.126 -4.548 1.00 0.00 N ATOM 214 CA ALA A 17 1.930 -10.226 -5.400 1.00 0.00 C ATOM 215 C ALA A 17 2.829 -11.192 -4.635 1.00 0.00 C ATOM 216 O ALA A 17 2.948 -12.362 -4.999 1.00 0.00 O ATOM 217 CB ALA A 17 2.650 -9.689 -6.627 1.00 0.00 C ATOM 0 H ALA A 17 2.072 -8.288 -4.614 1.00 0.00 H new ATOM 0 HA ALA A 17 1.045 -10.775 -5.723 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.969 -10.521 -7.255 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.975 -9.046 -7.192 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.522 -9.114 -6.315 1.00 0.00 H new ATOM 223 N ASP A 18 3.462 -10.696 -3.575 1.00 0.00 N ATOM 224 CA ASP A 18 4.350 -11.517 -2.760 1.00 0.00 C ATOM 225 C ASP A 18 3.632 -12.770 -2.264 1.00 0.00 C ATOM 226 O ASP A 18 4.253 -13.814 -2.061 1.00 0.00 O ATOM 227 CB ASP A 18 4.879 -10.710 -1.572 1.00 0.00 C ATOM 228 CG ASP A 18 6.364 -10.426 -1.681 1.00 0.00 C ATOM 229 OD1 ASP A 18 6.781 -9.829 -2.696 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.110 -10.802 -0.752 1.00 0.00 O ATOM 0 H ASP A 18 3.376 -9.729 -3.261 1.00 0.00 H new ATOM 0 HA ASP A 18 5.191 -11.826 -3.381 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.336 -9.767 -1.506 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.683 -11.256 -0.649 1.00 0.00 H new ATOM 235 N LEU A 19 2.321 -12.660 -2.072 1.00 0.00 N ATOM 236 CA LEU A 19 1.522 -13.787 -1.601 1.00 0.00 C ATOM 237 C LEU A 19 0.130 -13.778 -2.225 1.00 0.00 C ATOM 238 O LEU A 19 -0.794 -14.405 -1.707 1.00 0.00 O ATOM 239 CB LEU A 19 1.408 -13.755 -0.076 1.00 0.00 C ATOM 240 CG LEU A 19 0.880 -12.439 0.504 1.00 0.00 C ATOM 241 CD1 LEU A 19 -0.222 -12.703 1.519 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.012 -11.644 1.139 1.00 0.00 C ATOM 0 H LEU A 19 1.790 -11.804 -2.235 1.00 0.00 H new ATOM 0 HA LEU A 19 2.027 -14.704 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.751 -14.565 0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.390 -13.955 0.352 1.00 0.00 H new ATOM 0 HG LEU A 19 0.460 -11.850 -0.311 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.583 -11.755 1.919 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.044 -13.229 1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.171 -13.314 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.619 -10.712 1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.462 -12.229 1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.767 -11.421 0.385 1.00 0.00 H new ATOM 254 N ASP A 20 -0.011 -13.066 -3.340 1.00 0.00 N ATOM 255 CA ASP A 20 -1.288 -12.970 -4.047 1.00 0.00 C ATOM 256 C ASP A 20 -2.455 -12.801 -3.077 1.00 0.00 C ATOM 257 O ASP A 20 -3.173 -13.755 -2.780 1.00 0.00 O ATOM 258 CB ASP A 20 -1.508 -14.212 -4.913 1.00 0.00 C ATOM 259 CG ASP A 20 -0.837 -14.100 -6.267 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.083 -13.265 -6.407 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.229 -14.845 -7.188 1.00 0.00 O ATOM 0 H ASP A 20 0.748 -12.543 -3.777 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.248 -12.086 -4.684 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.123 -15.088 -4.391 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.578 -14.369 -5.053 1.00 0.00 H new ATOM 266 N LYS A 21 -2.637 -11.579 -2.588 1.00 0.00 N ATOM 267 CA LYS A 21 -3.717 -11.283 -1.654 1.00 0.00 C ATOM 268 C LYS A 21 -3.752 -9.796 -1.316 1.00 0.00 C ATOM 269 O LYS A 21 -2.732 -9.207 -0.965 1.00 0.00 O ATOM 270 CB LYS A 21 -3.551 -12.108 -0.373 1.00 0.00 C ATOM 271 CG LYS A 21 -4.428 -13.349 -0.331 1.00 0.00 C ATOM 272 CD LYS A 21 -4.897 -13.650 1.084 1.00 0.00 C ATOM 273 CE LYS A 21 -6.310 -13.145 1.322 1.00 0.00 C ATOM 274 NZ LYS A 21 -7.323 -13.974 0.613 1.00 0.00 N ATOM 0 H LYS A 21 -2.051 -10.778 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.660 -11.550 -2.130 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.507 -12.407 -0.276 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.784 -11.480 0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.292 -13.208 -0.980 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.873 -14.202 -0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.859 -14.725 1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.218 -13.186 1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.522 -13.149 2.391 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.387 -12.111 0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.264 -13.791 1.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.325 -13.730 -0.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.088 -14.981 0.726 1.00 0.00 H new ATOM 288 N CYS A 22 -4.934 -9.198 -1.423 1.00 0.00 N ATOM 289 CA CYS A 22 -5.102 -7.779 -1.128 1.00 0.00 C ATOM 290 C CYS A 22 -4.682 -7.468 0.306 1.00 0.00 C ATOM 291 O CYS A 22 -4.582 -8.365 1.142 1.00 0.00 O ATOM 292 CB CYS A 22 -6.556 -7.359 -1.349 1.00 0.00 C ATOM 293 SG CYS A 22 -6.896 -6.698 -3.013 1.00 0.00 S ATOM 0 H CYS A 22 -5.789 -9.673 -1.712 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.462 -7.214 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -7.202 -8.219 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.821 -6.604 -0.609 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.152 -6.373 -3.103 1.00 0.00 H new ATOM 298 N MET A 23 -4.437 -6.191 0.582 1.00 0.00 N ATOM 299 CA MET A 23 -4.032 -5.763 1.913 1.00 0.00 C ATOM 300 C MET A 23 -4.130 -4.248 2.051 1.00 0.00 C ATOM 301 O MET A 23 -3.719 -3.505 1.160 1.00 0.00 O ATOM 302 CB MET A 23 -2.602 -6.225 2.206 1.00 0.00 C ATOM 303 CG MET A 23 -2.433 -6.828 3.592 1.00 0.00 C ATOM 304 SD MET A 23 -0.944 -7.836 3.733 1.00 0.00 S ATOM 305 CE MET A 23 -0.801 -7.981 5.512 1.00 0.00 C ATOM 0 H MET A 23 -4.512 -5.436 -0.099 1.00 0.00 H new ATOM 0 HA MET A 23 -4.708 -6.218 2.636 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.306 -6.962 1.459 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.926 -5.376 2.102 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.396 -6.027 4.331 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.305 -7.439 3.827 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.076 -8.579 5.759 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.699 -6.989 5.951 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.693 -8.464 5.911 1.00 0.00 H new ATOM 315 N ASP A 24 -4.678 -3.796 3.175 1.00 0.00 N ATOM 316 CA ASP A 24 -4.831 -2.368 3.430 1.00 0.00 C ATOM 317 C ASP A 24 -3.481 -1.658 3.392 1.00 0.00 C ATOM 318 O ASP A 24 -2.439 -2.270 3.627 1.00 0.00 O ATOM 319 CB ASP A 24 -5.506 -2.140 4.785 1.00 0.00 C ATOM 320 CG ASP A 24 -6.939 -1.662 4.642 1.00 0.00 C ATOM 321 OD1 ASP A 24 -7.210 -0.869 3.717 1.00 0.00 O ATOM 322 OD2 ASP A 24 -7.788 -2.081 5.457 1.00 0.00 O ATOM 0 H ASP A 24 -5.023 -4.398 3.923 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.460 -1.950 2.644 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.490 -3.068 5.357 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.935 -1.406 5.354 1.00 0.00 H new ATOM 327 N CYS A 25 -3.509 -0.363 3.093 1.00 0.00 N ATOM 328 CA CYS A 25 -2.289 0.434 3.023 1.00 0.00 C ATOM 329 C CYS A 25 -1.528 0.401 4.347 1.00 0.00 C ATOM 330 O CYS A 25 -0.329 0.681 4.389 1.00 0.00 O ATOM 331 CB CYS A 25 -2.622 1.880 2.650 1.00 0.00 C ATOM 332 SG CYS A 25 -1.167 2.970 2.524 1.00 0.00 S ATOM 0 H CYS A 25 -4.364 0.157 2.895 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.651 0.001 2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.150 1.885 1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.305 2.288 3.395 1.00 0.00 H new ATOM 337 N ALA A 26 -2.226 0.061 5.426 1.00 0.00 N ATOM 338 CA ALA A 26 -1.611 -0.006 6.744 1.00 0.00 C ATOM 339 C ALA A 26 -0.521 -1.079 6.782 1.00 0.00 C ATOM 340 O ALA A 26 0.173 -1.302 5.790 1.00 0.00 O ATOM 341 CB ALA A 26 -2.679 -0.264 7.799 1.00 0.00 C ATOM 0 H ALA A 26 -3.219 -0.172 5.412 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.134 0.950 6.962 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.214 -0.313 8.783 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.409 0.545 7.783 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.179 -1.209 7.587 1.00 0.00 H new ATOM 347 N SER A 27 -0.373 -1.743 7.927 1.00 0.00 N ATOM 348 CA SER A 27 0.635 -2.789 8.086 1.00 0.00 C ATOM 349 C SER A 27 2.039 -2.193 8.129 1.00 0.00 C ATOM 350 O SER A 27 2.731 -2.288 9.142 1.00 0.00 O ATOM 351 CB SER A 27 0.534 -3.808 6.947 1.00 0.00 C ATOM 352 OG SER A 27 0.640 -5.133 7.438 1.00 0.00 O ATOM 0 H SER A 27 -0.939 -1.575 8.759 1.00 0.00 H new ATOM 0 HA SER A 27 0.446 -3.295 9.033 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.416 -3.684 6.427 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.323 -3.623 6.218 1.00 0.00 H new ATOM 0 HG SER A 27 0.890 -5.734 6.706 1.00 0.00 H new ATOM 358 N CYS A 28 2.452 -1.578 7.025 1.00 0.00 N ATOM 359 CA CYS A 28 3.770 -0.968 6.936 1.00 0.00 C ATOM 360 C CYS A 28 3.757 0.446 7.511 1.00 0.00 C ATOM 361 O CYS A 28 4.180 1.399 6.855 1.00 0.00 O ATOM 362 CB CYS A 28 4.242 -0.936 5.481 1.00 0.00 C ATOM 363 SG CYS A 28 4.387 -2.579 4.708 1.00 0.00 S ATOM 0 H CYS A 28 1.890 -1.490 6.179 1.00 0.00 H new ATOM 0 HA CYS A 28 4.463 -1.572 7.523 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.546 -0.333 4.898 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.211 -0.439 5.436 1.00 0.00 H new ATOM 368 N ARG A 29 3.270 0.575 8.740 1.00 0.00 N ATOM 369 CA ARG A 29 3.202 1.873 9.402 1.00 0.00 C ATOM 370 C ARG A 29 4.532 2.229 10.068 1.00 0.00 C ATOM 371 O ARG A 29 4.651 3.275 10.705 1.00 0.00 O ATOM 372 CB ARG A 29 2.079 1.874 10.443 1.00 0.00 C ATOM 373 CG ARG A 29 1.803 3.245 11.043 1.00 0.00 C ATOM 374 CD ARG A 29 1.564 4.289 9.965 1.00 0.00 C ATOM 375 NE ARG A 29 1.075 5.548 10.521 1.00 0.00 N ATOM 376 CZ ARG A 29 1.121 6.712 9.874 1.00 0.00 C ATOM 377 NH1 ARG A 29 1.630 6.779 8.651 1.00 0.00 N ATOM 378 NH2 ARG A 29 0.654 7.810 10.453 1.00 0.00 N ATOM 0 H ARG A 29 2.917 -0.202 9.298 1.00 0.00 H new ATOM 0 HA ARG A 29 2.992 2.626 8.643 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.166 1.499 9.980 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.338 1.182 11.244 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.932 3.189 11.695 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.647 3.548 11.663 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.492 4.469 9.422 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.842 3.907 9.244 1.00 0.00 H new ATOM 0 HE ARG A 29 0.675 5.535 11.459 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.989 5.937 8.201 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.663 7.673 8.160 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.260 7.763 11.393 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.689 8.701 9.959 1.00 0.00 H new ATOM 392 N ALA A 30 5.529 1.360 9.920 1.00 0.00 N ATOM 393 CA ALA A 30 6.839 1.599 10.513 1.00 0.00 C ATOM 394 C ALA A 30 7.933 0.845 9.764 1.00 0.00 C ATOM 395 O ALA A 30 8.971 1.413 9.424 1.00 0.00 O ATOM 396 CB ALA A 30 6.835 1.201 11.981 1.00 0.00 C ATOM 0 H ALA A 30 5.454 0.488 9.396 1.00 0.00 H new ATOM 0 HA ALA A 30 7.052 2.665 10.435 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.820 1.385 12.411 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.090 1.790 12.516 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.592 0.142 12.070 1.00 0.00 H new ATOM 402 N ARG A 31 7.696 -0.439 9.511 1.00 0.00 N ATOM 403 CA ARG A 31 8.666 -1.270 8.805 1.00 0.00 C ATOM 404 C ARG A 31 8.178 -1.607 7.398 1.00 0.00 C ATOM 405 O ARG A 31 7.570 -2.654 7.177 1.00 0.00 O ATOM 406 CB ARG A 31 8.930 -2.558 9.588 1.00 0.00 C ATOM 407 CG ARG A 31 10.074 -2.441 10.584 1.00 0.00 C ATOM 408 CD ARG A 31 9.632 -2.808 11.992 1.00 0.00 C ATOM 409 NE ARG A 31 9.825 -4.229 12.274 1.00 0.00 N ATOM 410 CZ ARG A 31 9.844 -4.744 13.501 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.683 -3.961 14.561 1.00 0.00 N ATOM 412 NH2 ARG A 31 10.024 -6.047 13.669 1.00 0.00 N ATOM 0 H ARG A 31 6.842 -0.926 9.784 1.00 0.00 H new ATOM 0 HA ARG A 31 9.595 -0.706 8.720 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.023 -2.842 10.121 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.151 -3.362 8.886 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.892 -3.093 10.277 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.460 -1.422 10.577 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.194 -2.216 12.714 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.580 -2.553 12.120 1.00 0.00 H new ATOM 0 HE ARG A 31 9.952 -4.863 11.485 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.544 -2.958 14.438 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.699 -4.362 15.499 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.148 -6.653 12.858 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.039 -6.443 14.609 1.00 0.00 H new ATOM 426 N PRO A 32 8.442 -0.720 6.422 1.00 0.00 N ATOM 427 CA PRO A 32 8.029 -0.930 5.032 1.00 0.00 C ATOM 428 C PRO A 32 8.872 -1.990 4.333 1.00 0.00 C ATOM 429 O PRO A 32 10.034 -1.754 4.000 1.00 0.00 O ATOM 430 CB PRO A 32 8.249 0.439 4.391 1.00 0.00 C ATOM 431 CG PRO A 32 9.342 1.057 5.191 1.00 0.00 C ATOM 432 CD PRO A 32 9.164 0.555 6.599 1.00 0.00 C ATOM 0 HA PRO A 32 7.003 -1.291 4.958 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.530 0.345 3.342 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.342 1.043 4.425 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.319 0.776 4.798 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.284 2.145 5.155 1.00 0.00 H new ATOM 0 HD2 PRO A 32 10.122 0.408 7.097 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.594 1.258 7.207 1.00 0.00 H new ATOM 440 N HIS A 33 8.279 -3.159 4.111 1.00 0.00 N ATOM 441 CA HIS A 33 8.976 -4.256 3.451 1.00 0.00 C ATOM 442 C HIS A 33 7.983 -5.211 2.794 1.00 0.00 C ATOM 443 O HIS A 33 7.930 -6.395 3.126 1.00 0.00 O ATOM 444 CB HIS A 33 9.847 -5.013 4.454 1.00 0.00 C ATOM 445 CG HIS A 33 11.019 -5.703 3.827 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.800 -5.122 2.850 1.00 0.00 N ATOM 447 CD2 HIS A 33 11.543 -6.933 4.042 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.753 -5.964 2.491 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.619 -7.070 3.200 1.00 0.00 N ATOM 0 H HIS A 33 7.318 -3.370 4.379 1.00 0.00 H new ATOM 0 HA HIS A 33 9.615 -3.835 2.675 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.208 -4.315 5.209 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.234 -5.752 4.970 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.182 -7.669 4.745 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.512 -5.779 1.745 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.218 -7.893 3.133 1.00 0.00 H new ATOM 458 N SER A 34 7.200 -4.688 1.858 1.00 0.00 N ATOM 459 CA SER A 34 6.215 -5.484 1.152 1.00 0.00 C ATOM 460 C SER A 34 5.944 -4.899 -0.231 1.00 0.00 C ATOM 461 O SER A 34 6.729 -4.102 -0.743 1.00 0.00 O ATOM 462 CB SER A 34 4.918 -5.563 1.962 1.00 0.00 C ATOM 463 OG SER A 34 4.531 -6.910 2.177 1.00 0.00 O ATOM 0 H SER A 34 7.232 -3.709 1.572 1.00 0.00 H new ATOM 0 HA SER A 34 6.610 -6.492 1.027 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.054 -5.063 2.921 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.124 -5.033 1.436 1.00 0.00 H new ATOM 0 HG SER A 34 3.562 -6.994 2.060 1.00 0.00 H new ATOM 469 N ASP A 35 4.831 -5.303 -0.830 1.00 0.00 N ATOM 470 CA ASP A 35 4.456 -4.827 -2.149 1.00 0.00 C ATOM 471 C ASP A 35 3.174 -4.001 -2.088 1.00 0.00 C ATOM 472 O ASP A 35 3.054 -2.973 -2.755 1.00 0.00 O ATOM 473 CB ASP A 35 4.277 -6.003 -3.109 1.00 0.00 C ATOM 474 CG ASP A 35 5.536 -6.300 -3.899 1.00 0.00 C ATOM 475 OD1 ASP A 35 6.641 -6.031 -3.380 1.00 0.00 O ATOM 476 OD2 ASP A 35 5.419 -6.800 -5.038 1.00 0.00 O ATOM 0 H ASP A 35 4.171 -5.963 -0.418 1.00 0.00 H new ATOM 0 HA ASP A 35 5.259 -4.188 -2.517 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.988 -6.889 -2.544 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.461 -5.785 -3.799 1.00 0.00 H new ATOM 481 N PHE A 36 2.218 -4.459 -1.287 1.00 0.00 N ATOM 482 CA PHE A 36 0.944 -3.764 -1.141 1.00 0.00 C ATOM 483 C PHE A 36 1.143 -2.369 -0.557 1.00 0.00 C ATOM 484 O PHE A 36 0.595 -1.391 -1.065 1.00 0.00 O ATOM 485 CB PHE A 36 -0.002 -4.573 -0.251 1.00 0.00 C ATOM 486 CG PHE A 36 0.489 -4.738 1.158 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.157 -3.812 2.135 1.00 0.00 C ATOM 488 CD2 PHE A 36 1.282 -5.819 1.507 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.608 -3.962 3.432 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.736 -5.974 2.803 1.00 0.00 C ATOM 491 CZ PHE A 36 1.398 -5.044 3.767 1.00 0.00 C ATOM 0 H PHE A 36 2.301 -5.309 -0.729 1.00 0.00 H new ATOM 0 HA PHE A 36 0.502 -3.660 -2.132 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.976 -4.084 -0.232 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.149 -5.558 -0.693 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.461 -2.964 1.879 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.549 -6.549 0.757 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.343 -3.233 4.184 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.354 -6.821 3.062 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.751 -5.163 4.781 1.00 0.00 H new ATOM 501 N CYS A 37 1.926 -2.285 0.513 1.00 0.00 N ATOM 502 CA CYS A 37 2.191 -1.007 1.163 1.00 0.00 C ATOM 503 C CYS A 37 3.225 -0.201 0.382 1.00 0.00 C ATOM 504 O CYS A 37 3.233 1.029 0.432 1.00 0.00 O ATOM 505 CB CYS A 37 2.676 -1.229 2.596 1.00 0.00 C ATOM 506 SG CYS A 37 4.216 -2.195 2.721 1.00 0.00 S ATOM 0 H CYS A 37 2.387 -3.084 0.948 1.00 0.00 H new ATOM 0 HA CYS A 37 1.259 -0.442 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.829 -0.260 3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.894 -1.739 3.158 1.00 0.00 H new ATOM 511 N LEU A 38 4.095 -0.902 -0.339 1.00 0.00 N ATOM 512 CA LEU A 38 5.131 -0.248 -1.130 1.00 0.00 C ATOM 513 C LEU A 38 4.525 0.575 -2.266 1.00 0.00 C ATOM 514 O LEU A 38 5.201 1.414 -2.861 1.00 0.00 O ATOM 515 CB LEU A 38 6.099 -1.289 -1.699 1.00 0.00 C ATOM 516 CG LEU A 38 7.289 -0.713 -2.471 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.583 -1.394 -2.048 1.00 0.00 C ATOM 518 CD2 LEU A 38 7.074 -0.859 -3.970 1.00 0.00 C ATOM 0 H LEU A 38 4.103 -1.921 -0.392 1.00 0.00 H new ATOM 0 HA LEU A 38 5.676 0.429 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.478 -1.897 -0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.545 -1.955 -2.360 1.00 0.00 H new ATOM 0 HG LEU A 38 7.368 0.349 -2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.417 -0.971 -2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.745 -1.237 -0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.515 -2.463 -2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.930 -0.444 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.967 -1.914 -4.221 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.171 -0.323 -4.262 1.00 0.00 H new ATOM 530 N GLY A 39 3.252 0.331 -2.565 1.00 0.00 N ATOM 531 CA GLY A 39 2.589 1.061 -3.631 1.00 0.00 C ATOM 532 C GLY A 39 1.501 1.984 -3.121 1.00 0.00 C ATOM 533 O GLY A 39 1.214 3.013 -3.734 1.00 0.00 O ATOM 0 H GLY A 39 2.669 -0.358 -2.089 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.328 1.646 -4.179 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.156 0.352 -4.337 1.00 0.00 H new ATOM 537 N CYS A 40 0.889 1.618 -2.001 1.00 0.00 N ATOM 538 CA CYS A 40 -0.177 2.423 -1.414 1.00 0.00 C ATOM 539 C CYS A 40 0.340 3.801 -1.008 1.00 0.00 C ATOM 540 O CYS A 40 -0.386 4.792 -1.077 1.00 0.00 O ATOM 541 CB CYS A 40 -0.788 1.701 -0.206 1.00 0.00 C ATOM 542 SG CYS A 40 0.123 1.922 1.359 1.00 0.00 S ATOM 0 H CYS A 40 1.112 0.769 -1.481 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.953 2.561 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.810 2.054 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.846 0.636 -0.429 1.00 0.00 H new ATOM 547 N ALA A 41 1.598 3.852 -0.581 1.00 0.00 N ATOM 548 CA ALA A 41 2.216 5.103 -0.160 1.00 0.00 C ATOM 549 C ALA A 41 2.107 6.168 -1.248 1.00 0.00 C ATOM 550 O ALA A 41 1.284 7.079 -1.158 1.00 0.00 O ATOM 551 CB ALA A 41 3.673 4.870 0.210 1.00 0.00 C ATOM 0 H ALA A 41 2.210 3.039 -0.518 1.00 0.00 H new ATOM 0 HA ALA A 41 1.681 5.466 0.718 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.124 5.812 0.523 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.730 4.151 1.027 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.210 4.480 -0.655 1.00 0.00 H new