USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 24 LYS NZ :NH3+ -175:sc= 0.331 (180deg=0.319) USER MOD Set 1.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 14 CYS SG : rot -160:sc= -0.443 USER MOD Set 2.2: A 16 ASN : amide:sc= -2.56 X(o=-11,f=-11!) USER MOD Set 2.3: A 23 CYS SG : rot -131:sc= -1.86! USER MOD Set 2.4: A 30 CYS SG : rot -159:sc= 0.357 USER MOD Set 2.5: A 34 HIS : no HD1:sc= -6.83! C(o=-11!,f=-15!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= -0.0076 (180deg=-0.13) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 113 N TRP A 8 10.542 -2.345 -0.483 1.00 0.00 N ATOM 114 CA TRP A 8 9.970 -3.100 0.625 1.00 0.00 C ATOM 115 C TRP A 8 8.448 -3.014 0.631 1.00 0.00 C ATOM 116 O TRP A 8 7.756 -4.029 0.708 1.00 0.00 O ATOM 117 CB TRP A 8 10.533 -2.586 1.958 1.00 0.00 C ATOM 118 CG TRP A 8 9.825 -1.371 2.506 1.00 0.00 C ATOM 119 CD1 TRP A 8 10.059 -0.060 2.191 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.760 -1.363 3.461 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.207 0.755 2.895 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.401 -0.020 3.680 1.00 0.00 C ATOM 123 CE3 TRP A 8 8.077 -2.362 4.151 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.387 0.346 4.562 1.00 0.00 C ATOM 125 CZ3 TRP A 8 7.073 -1.998 5.025 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.736 -0.655 5.225 1.00 0.00 C ATOM 0 HA TRP A 8 10.246 -4.147 0.496 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.478 -3.387 2.695 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.588 -2.348 1.825 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.805 0.284 1.490 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.180 1.773 2.841 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.329 -3.402 4.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.125 1.382 4.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.537 -2.765 5.565 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.946 -0.405 5.917 1.00 0.00 H new ATOM 137 N ALA A 9 7.936 -1.792 0.564 1.00 0.00 N ATOM 138 CA ALA A 9 6.499 -1.569 0.579 1.00 0.00 C ATOM 139 C ALA A 9 5.826 -2.213 -0.626 1.00 0.00 C ATOM 140 O ALA A 9 4.691 -2.683 -0.543 1.00 0.00 O ATOM 141 CB ALA A 9 6.202 -0.076 0.621 1.00 0.00 C ATOM 0 H ALA A 9 8.495 -0.941 0.499 1.00 0.00 H new ATOM 0 HA ALA A 9 6.092 -2.037 1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.123 0.080 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.641 0.357 1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.629 0.405 -0.259 1.00 0.00 H new ATOM 147 N LYS A 10 6.533 -2.232 -1.746 1.00 0.00 N ATOM 148 CA LYS A 10 6.002 -2.816 -2.971 1.00 0.00 C ATOM 149 C LYS A 10 5.840 -4.328 -2.844 1.00 0.00 C ATOM 150 O LYS A 10 5.115 -4.947 -3.623 1.00 0.00 O ATOM 151 CB LYS A 10 6.903 -2.484 -4.160 1.00 0.00 C ATOM 152 CG LYS A 10 6.153 -2.386 -5.479 1.00 0.00 C ATOM 153 CD LYS A 10 6.830 -3.205 -6.567 1.00 0.00 C ATOM 154 CE LYS A 10 8.083 -2.518 -7.086 1.00 0.00 C ATOM 155 NZ LYS A 10 9.222 -3.467 -7.222 1.00 0.00 N ATOM 0 H LYS A 10 7.475 -1.850 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 10 5.016 -2.382 -3.141 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.411 -1.539 -3.968 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.675 -3.249 -4.246 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.129 -2.735 -5.343 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.096 -1.343 -5.790 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.089 -4.188 -6.175 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.134 -3.364 -7.390 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.873 -2.063 -8.054 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.362 -1.711 -6.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.057 -2.959 -7.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.440 -3.883 -6.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.966 -4.223 -7.889 1.00 0.00 H new ATOM 169 N ASP A 11 6.511 -4.919 -1.862 1.00 0.00 N ATOM 170 CA ASP A 11 6.424 -6.357 -1.647 1.00 0.00 C ATOM 171 C ASP A 11 5.445 -6.689 -0.522 1.00 0.00 C ATOM 172 O ASP A 11 5.226 -7.859 -0.207 1.00 0.00 O ATOM 173 CB ASP A 11 7.806 -6.929 -1.321 1.00 0.00 C ATOM 174 CG ASP A 11 7.932 -8.389 -1.710 1.00 0.00 C ATOM 175 OD1 ASP A 11 8.415 -9.185 -0.877 1.00 0.00 O ATOM 176 OD2 ASP A 11 7.548 -8.736 -2.847 1.00 0.00 O ATOM 0 H ASP A 11 7.118 -4.427 -1.206 1.00 0.00 H new ATOM 0 HA ASP A 11 6.055 -6.811 -2.566 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.568 -6.350 -1.842 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.998 -6.822 -0.253 1.00 0.00 H new ATOM 181 N ILE A 12 4.860 -5.657 0.082 1.00 0.00 N ATOM 182 CA ILE A 12 3.910 -5.850 1.169 1.00 0.00 C ATOM 183 C ILE A 12 2.574 -5.169 0.860 1.00 0.00 C ATOM 184 O ILE A 12 2.454 -3.949 0.961 1.00 0.00 O ATOM 185 CB ILE A 12 4.479 -5.310 2.497 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.707 -6.121 2.910 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.426 -5.343 3.597 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.791 -5.289 3.558 1.00 0.00 C ATOM 0 H ILE A 12 5.028 -4.682 -0.164 1.00 0.00 H new ATOM 0 HA ILE A 12 3.738 -6.922 1.270 1.00 0.00 H new ATOM 0 HB ILE A 12 4.775 -4.272 2.346 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.399 -6.904 3.602 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.118 -6.617 2.030 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.854 -4.957 4.522 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.576 -4.726 3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.094 -6.369 3.752 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.631 -5.930 3.825 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.127 -4.522 2.860 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.397 -4.814 4.457 1.00 0.00 H new ATOM 200 N PRO A 13 1.549 -5.953 0.477 1.00 0.00 N ATOM 201 CA PRO A 13 0.222 -5.414 0.154 1.00 0.00 C ATOM 202 C PRO A 13 -0.407 -4.677 1.331 1.00 0.00 C ATOM 203 O PRO A 13 -0.459 -5.193 2.448 1.00 0.00 O ATOM 204 CB PRO A 13 -0.603 -6.658 -0.196 1.00 0.00 C ATOM 205 CG PRO A 13 0.401 -7.707 -0.531 1.00 0.00 C ATOM 206 CD PRO A 13 1.598 -7.416 0.325 1.00 0.00 C ATOM 0 HA PRO A 13 0.271 -4.681 -0.651 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.229 -6.965 0.642 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.269 -6.466 -1.038 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.008 -8.703 -0.328 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.660 -7.676 -1.589 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.539 -7.924 1.288 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.523 -7.742 -0.151 1.00 0.00 H new ATOM 214 N CYS A 14 -0.891 -3.470 1.067 1.00 0.00 N ATOM 215 CA CYS A 14 -1.529 -2.653 2.092 1.00 0.00 C ATOM 216 C CYS A 14 -2.821 -3.300 2.576 1.00 0.00 C ATOM 217 O CYS A 14 -3.609 -3.805 1.777 1.00 0.00 O ATOM 218 CB CYS A 14 -1.819 -1.250 1.562 1.00 0.00 C ATOM 219 SG CYS A 14 -2.444 -0.113 2.822 1.00 0.00 S ATOM 0 H CYS A 14 -0.853 -3.033 0.146 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.840 -2.577 2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.906 -0.837 1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.548 -1.320 0.754 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.043 0.886 2.246 1.00 0.00 H new ATOM 224 N ARG A 15 -3.032 -3.290 3.890 1.00 0.00 N ATOM 225 CA ARG A 15 -4.232 -3.883 4.472 1.00 0.00 C ATOM 226 C ARG A 15 -5.485 -3.324 3.805 1.00 0.00 C ATOM 227 O ARG A 15 -6.524 -3.979 3.769 1.00 0.00 O ATOM 228 CB ARG A 15 -4.282 -3.606 5.975 1.00 0.00 C ATOM 229 CG ARG A 15 -3.263 -4.401 6.773 1.00 0.00 C ATOM 230 CD ARG A 15 -3.763 -4.693 8.179 1.00 0.00 C ATOM 231 NE ARG A 15 -2.697 -5.182 9.050 1.00 0.00 N ATOM 232 CZ ARG A 15 -2.766 -5.178 10.379 1.00 0.00 C ATOM 233 NH1 ARG A 15 -3.845 -4.710 10.993 1.00 0.00 N ATOM 234 NH2 ARG A 15 -1.752 -5.643 11.096 1.00 0.00 N ATOM 0 H ARG A 15 -2.391 -2.880 4.569 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.196 -4.960 4.306 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.116 -2.542 6.146 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.281 -3.836 6.346 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.048 -5.338 6.260 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.327 -3.845 6.826 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.193 -3.787 8.606 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.562 -5.433 8.133 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.850 -5.548 8.614 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.627 -4.351 10.446 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.892 -4.710 12.012 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.920 -6.003 10.629 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.804 -5.640 12.115 1.00 0.00 H new ATOM 248 N ASN A 16 -5.373 -2.118 3.264 1.00 0.00 N ATOM 249 CA ASN A 16 -6.487 -1.480 2.579 1.00 0.00 C ATOM 250 C ASN A 16 -6.873 -2.283 1.349 1.00 0.00 C ATOM 251 O ASN A 16 -8.028 -2.651 1.173 1.00 0.00 O ATOM 252 CB ASN A 16 -6.113 -0.057 2.174 1.00 0.00 C ATOM 253 CG ASN A 16 -5.839 0.829 3.367 1.00 0.00 C ATOM 254 OD1 ASN A 16 -4.926 0.575 4.152 1.00 0.00 O ATOM 255 ND2 ASN A 16 -6.637 1.875 3.513 1.00 0.00 N ATOM 0 H ASN A 16 -4.519 -1.561 3.287 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.338 -1.441 3.259 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.230 -0.084 1.535 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.921 0.374 1.583 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.507 2.509 4.301 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.381 2.047 2.837 1.00 0.00 H new ATOM 262 N ILE A 17 -5.891 -2.555 0.506 1.00 0.00 N ATOM 263 CA ILE A 17 -6.118 -3.330 -0.709 1.00 0.00 C ATOM 264 C ILE A 17 -6.483 -4.771 -0.364 1.00 0.00 C ATOM 265 O ILE A 17 -7.217 -5.433 -1.095 1.00 0.00 O ATOM 266 CB ILE A 17 -4.872 -3.349 -1.618 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.242 -1.958 -1.708 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.237 -3.858 -3.004 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.197 -0.895 -2.197 1.00 0.00 C ATOM 0 H ILE A 17 -4.926 -2.251 0.638 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.938 -2.848 -1.241 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.139 -4.026 -1.179 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.866 -1.674 -0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.383 -1.999 -2.378 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.348 -3.866 -3.635 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.636 -4.869 -2.927 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.989 -3.204 -3.445 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.683 0.066 -2.236 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.554 -1.157 -3.193 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.044 -0.826 -1.515 1.00 0.00 H new ATOM 281 N THR A 18 -5.942 -5.251 0.749 1.00 0.00 N ATOM 282 CA THR A 18 -6.184 -6.620 1.199 1.00 0.00 C ATOM 283 C THR A 18 -7.545 -6.775 1.887 1.00 0.00 C ATOM 284 O THR A 18 -8.224 -7.786 1.708 1.00 0.00 O ATOM 285 CB THR A 18 -5.059 -7.054 2.147 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.887 -7.372 1.419 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.406 -8.258 3.000 1.00 0.00 C ATOM 0 H THR A 18 -5.330 -4.711 1.360 1.00 0.00 H new ATOM 0 HA THR A 18 -6.197 -7.262 0.318 1.00 0.00 H new ATOM 0 HB THR A 18 -4.903 -6.201 2.807 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.180 -7.645 2.040 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.561 -8.504 3.643 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.276 -8.029 3.615 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.631 -9.108 2.356 1.00 0.00 H new ATOM 295 N ILE A 19 -7.923 -5.788 2.692 1.00 0.00 N ATOM 296 CA ILE A 19 -9.184 -5.839 3.428 1.00 0.00 C ATOM 297 C ILE A 19 -10.299 -5.085 2.708 1.00 0.00 C ATOM 298 O ILE A 19 -11.372 -5.632 2.457 1.00 0.00 O ATOM 299 CB ILE A 19 -9.001 -5.249 4.850 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.198 -6.213 5.723 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.340 -4.933 5.509 1.00 0.00 C ATOM 302 CD1 ILE A 19 -7.078 -5.545 6.490 1.00 0.00 C ATOM 0 H ILE A 19 -7.375 -4.943 2.852 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.473 -6.888 3.495 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.453 -4.312 4.750 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.872 -6.698 6.429 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.778 -6.997 5.093 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.168 -4.522 6.504 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.881 -4.205 4.904 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.930 -5.846 5.591 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.552 -6.289 7.087 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.382 -5.084 5.789 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.492 -4.780 7.146 1.00 0.00 H new ATOM 314 N TYR A 20 -10.042 -3.825 2.403 1.00 0.00 N ATOM 315 CA TYR A 20 -11.024 -2.977 1.739 1.00 0.00 C ATOM 316 C TYR A 20 -10.983 -3.135 0.223 1.00 0.00 C ATOM 317 O TYR A 20 -11.872 -2.654 -0.478 1.00 0.00 O ATOM 318 CB TYR A 20 -10.767 -1.510 2.098 1.00 0.00 C ATOM 319 CG TYR A 20 -10.430 -1.280 3.557 1.00 0.00 C ATOM 320 CD1 TYR A 20 -9.521 -0.297 3.934 1.00 0.00 C ATOM 321 CD2 TYR A 20 -11.022 -2.043 4.557 1.00 0.00 C ATOM 322 CE1 TYR A 20 -9.212 -0.084 5.265 1.00 0.00 C ATOM 323 CE2 TYR A 20 -10.717 -1.834 5.889 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.812 -0.855 6.237 1.00 0.00 C ATOM 325 OH TYR A 20 -9.507 -0.645 7.562 1.00 0.00 O ATOM 0 H TYR A 20 -9.156 -3.362 2.605 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.010 -3.286 2.085 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.949 -1.135 1.484 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.651 -0.925 1.844 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -9.049 0.310 3.175 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.732 -2.812 4.289 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.504 0.683 5.541 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.186 -2.435 6.654 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.016 -1.271 8.118 1.00 0.00 H new ATOM 335 N GLY A 21 -9.940 -3.782 -0.287 1.00 0.00 N ATOM 336 CA GLY A 21 -9.813 -3.945 -1.720 1.00 0.00 C ATOM 337 C GLY A 21 -9.500 -2.627 -2.407 1.00 0.00 C ATOM 338 O GLY A 21 -9.494 -2.543 -3.636 1.00 0.00 O ATOM 0 H GLY A 21 -9.186 -4.193 0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.024 -4.665 -1.936 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.739 -4.356 -2.124 1.00 0.00 H new ATOM 342 N TYR A 22 -9.249 -1.591 -1.604 1.00 0.00 N ATOM 343 CA TYR A 22 -8.942 -0.266 -2.123 1.00 0.00 C ATOM 344 C TYR A 22 -8.238 0.574 -1.064 1.00 0.00 C ATOM 345 O TYR A 22 -8.575 0.504 0.117 1.00 0.00 O ATOM 346 CB TYR A 22 -10.235 0.439 -2.547 1.00 0.00 C ATOM 347 CG TYR A 22 -11.013 1.004 -1.373 1.00 0.00 C ATOM 348 CD1 TYR A 22 -12.074 0.304 -0.813 1.00 0.00 C ATOM 349 CD2 TYR A 22 -10.665 2.227 -0.812 1.00 0.00 C ATOM 350 CE1 TYR A 22 -12.767 0.806 0.272 1.00 0.00 C ATOM 351 CE2 TYR A 22 -11.354 2.739 0.272 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.403 2.025 0.809 1.00 0.00 C ATOM 353 OH TYR A 22 -13.092 2.529 1.890 1.00 0.00 O ATOM 0 H TYR A 22 -9.254 -1.650 -0.586 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.283 -0.378 -2.984 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.993 1.247 -3.238 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.866 -0.266 -3.089 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.362 -0.649 -1.233 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.842 2.787 -1.230 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.588 0.248 0.697 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.072 3.692 0.695 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.710 3.394 2.147 1.00 0.00 H new ATOM 363 N CYS A 23 -7.286 1.393 -1.490 1.00 0.00 N ATOM 364 CA CYS A 23 -6.578 2.265 -0.567 1.00 0.00 C ATOM 365 C CYS A 23 -6.759 3.722 -0.973 1.00 0.00 C ATOM 366 O CYS A 23 -5.882 4.315 -1.602 1.00 0.00 O ATOM 367 CB CYS A 23 -5.092 1.928 -0.508 1.00 0.00 C ATOM 368 SG CYS A 23 -4.212 2.812 0.802 1.00 0.00 S ATOM 0 H CYS A 23 -6.989 1.471 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.002 2.109 0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.975 0.855 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.634 2.165 -1.468 1.00 0.00 H new ATOM 0 HG CYS A 23 -3.135 3.352 0.313 1.00 0.00 H new ATOM 373 N LYS A 24 -7.903 4.298 -0.616 1.00 0.00 N ATOM 374 CA LYS A 24 -8.193 5.688 -0.951 1.00 0.00 C ATOM 375 C LYS A 24 -7.103 6.612 -0.417 1.00 0.00 C ATOM 376 O LYS A 24 -6.911 7.719 -0.923 1.00 0.00 O ATOM 377 CB LYS A 24 -9.556 6.098 -0.386 1.00 0.00 C ATOM 378 CG LYS A 24 -10.533 6.575 -1.447 1.00 0.00 C ATOM 379 CD LYS A 24 -10.180 7.966 -1.947 1.00 0.00 C ATOM 380 CE LYS A 24 -9.457 7.913 -3.285 1.00 0.00 C ATOM 381 NZ LYS A 24 -8.329 8.882 -3.344 1.00 0.00 N ATOM 0 H LYS A 24 -8.642 3.825 -0.096 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.220 5.779 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.991 5.250 0.143 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.413 6.891 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.533 5.876 -2.283 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.543 6.581 -1.037 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.089 8.559 -2.047 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.551 8.469 -1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.079 6.905 -3.454 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.162 8.127 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.916 8.876 -4.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.679 9.836 -3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.603 8.612 -2.651 1.00 0.00 H new ATOM 395 N LYS A 25 -6.392 6.150 0.605 1.00 0.00 N ATOM 396 CA LYS A 25 -5.319 6.933 1.204 1.00 0.00 C ATOM 397 C LYS A 25 -3.994 6.698 0.478 1.00 0.00 C ATOM 398 O LYS A 25 -2.957 7.223 0.883 1.00 0.00 O ATOM 399 CB LYS A 25 -5.167 6.586 2.689 1.00 0.00 C ATOM 400 CG LYS A 25 -6.487 6.272 3.388 1.00 0.00 C ATOM 401 CD LYS A 25 -6.438 4.932 4.108 1.00 0.00 C ATOM 402 CE LYS A 25 -6.805 5.073 5.576 1.00 0.00 C ATOM 403 NZ LYS A 25 -8.191 5.589 5.756 1.00 0.00 N ATOM 0 H LYS A 25 -6.539 5.237 1.036 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.582 7.986 1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.503 5.727 2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.686 7.420 3.200 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.717 7.061 4.104 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.294 6.262 2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.123 4.234 3.626 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.438 4.508 4.021 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.712 4.105 6.068 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.101 5.747 6.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.526 5.359 6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.197 6.621 5.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.819 5.148 5.054 1.00 0.00 H new ATOM 417 N GLU A 26 -4.033 5.910 -0.598 1.00 0.00 N ATOM 418 CA GLU A 26 -2.830 5.621 -1.373 1.00 0.00 C ATOM 419 C GLU A 26 -2.165 6.919 -1.827 1.00 0.00 C ATOM 420 O GLU A 26 -0.938 7.020 -1.864 1.00 0.00 O ATOM 421 CB GLU A 26 -3.173 4.734 -2.578 1.00 0.00 C ATOM 422 CG GLU A 26 -2.169 4.819 -3.721 1.00 0.00 C ATOM 423 CD GLU A 26 -2.605 5.780 -4.810 1.00 0.00 C ATOM 424 OE1 GLU A 26 -2.897 5.313 -5.931 1.00 0.00 O ATOM 425 OE2 GLU A 26 -2.651 6.999 -4.543 1.00 0.00 O ATOM 0 H GLU A 26 -4.880 5.464 -0.949 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.127 5.081 -0.739 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.241 3.698 -2.245 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.158 5.014 -2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.203 5.135 -3.328 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.029 3.827 -4.151 1.00 0.00 H new ATOM 432 N LYS A 27 -2.984 7.916 -2.153 1.00 0.00 N ATOM 433 CA LYS A 27 -2.474 9.213 -2.584 1.00 0.00 C ATOM 434 C LYS A 27 -1.782 9.926 -1.423 1.00 0.00 C ATOM 435 O LYS A 27 -1.066 10.908 -1.620 1.00 0.00 O ATOM 436 CB LYS A 27 -3.611 10.079 -3.128 1.00 0.00 C ATOM 437 CG LYS A 27 -3.847 9.908 -4.619 1.00 0.00 C ATOM 438 CD LYS A 27 -5.036 10.728 -5.095 1.00 0.00 C ATOM 439 CE LYS A 27 -5.978 9.898 -5.953 1.00 0.00 C ATOM 440 NZ LYS A 27 -7.266 10.602 -6.204 1.00 0.00 N ATOM 0 H LYS A 27 -4.002 7.850 -2.127 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.746 9.050 -3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.529 9.836 -2.593 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.390 11.126 -2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.954 10.209 -5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.018 8.855 -4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.577 11.120 -4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.682 11.586 -5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.497 9.671 -6.904 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.175 8.946 -5.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.880 10.003 -6.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.738 10.797 -5.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.081 11.499 -6.698 1.00 0.00 H new ATOM 454 N GLU A 28 -1.993 9.412 -0.214 1.00 0.00 N ATOM 455 CA GLU A 28 -1.395 9.970 0.984 1.00 0.00 C ATOM 456 C GLU A 28 -0.103 9.234 1.299 1.00 0.00 C ATOM 457 O GLU A 28 0.278 8.309 0.581 1.00 0.00 O ATOM 458 CB GLU A 28 -2.363 9.868 2.164 1.00 0.00 C ATOM 459 CG GLU A 28 -3.756 10.391 1.854 1.00 0.00 C ATOM 460 CD GLU A 28 -3.970 11.809 2.346 1.00 0.00 C ATOM 461 OE1 GLU A 28 -4.449 12.646 1.553 1.00 0.00 O ATOM 462 OE2 GLU A 28 -3.656 12.082 3.523 1.00 0.00 O ATOM 0 H GLU A 28 -2.583 8.598 -0.043 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.175 11.024 0.812 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.436 8.826 2.475 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.954 10.424 3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.922 10.355 0.777 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.496 9.736 2.313 1.00 0.00 H new ATOM 469 N GLY A 29 0.573 9.643 2.362 1.00 0.00 N ATOM 470 CA GLY A 29 1.819 9.002 2.739 1.00 0.00 C ATOM 471 C GLY A 29 1.669 7.524 3.094 1.00 0.00 C ATOM 472 O GLY A 29 2.534 6.964 3.766 1.00 0.00 O ATOM 0 H GLY A 29 0.282 10.407 2.972 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.529 9.099 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.245 9.530 3.593 1.00 0.00 H new ATOM 476 N CYS A 30 0.584 6.883 2.646 1.00 0.00 N ATOM 477 CA CYS A 30 0.370 5.470 2.935 1.00 0.00 C ATOM 478 C CYS A 30 1.424 4.610 2.242 1.00 0.00 C ATOM 479 O CYS A 30 1.548 4.640 1.018 1.00 0.00 O ATOM 480 CB CYS A 30 -1.021 5.036 2.473 1.00 0.00 C ATOM 481 SG CYS A 30 -1.704 3.648 3.409 1.00 0.00 S ATOM 0 H CYS A 30 -0.150 7.319 2.088 1.00 0.00 H new ATOM 0 HA CYS A 30 0.452 5.332 4.013 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.701 5.884 2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.974 4.763 1.419 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.640 3.074 2.713 1.00 0.00 H new ATOM 486 N PRO A 31 2.199 3.827 3.012 1.00 0.00 N ATOM 487 CA PRO A 31 3.236 2.962 2.452 1.00 0.00 C ATOM 488 C PRO A 31 2.661 1.692 1.837 1.00 0.00 C ATOM 489 O PRO A 31 1.596 1.234 2.242 1.00 0.00 O ATOM 490 CB PRO A 31 4.097 2.622 3.668 1.00 0.00 C ATOM 491 CG PRO A 31 3.151 2.667 4.818 1.00 0.00 C ATOM 492 CD PRO A 31 2.126 3.720 4.483 1.00 0.00 C ATOM 0 HA PRO A 31 3.782 3.447 1.643 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.554 1.638 3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.908 3.339 3.793 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.677 1.697 4.969 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.674 2.914 5.742 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.129 3.428 4.814 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.356 4.670 4.965 1.00 0.00 H new ATOM 500 N PHE A 32 3.390 1.144 0.859 1.00 0.00 N ATOM 501 CA PHE A 32 3.014 -0.084 0.142 1.00 0.00 C ATOM 502 C PHE A 32 2.577 0.225 -1.281 1.00 0.00 C ATOM 503 O PHE A 32 2.116 1.326 -1.576 1.00 0.00 O ATOM 504 CB PHE A 32 1.916 -0.875 0.867 1.00 0.00 C ATOM 505 CG PHE A 32 2.344 -1.362 2.221 1.00 0.00 C ATOM 506 CD1 PHE A 32 3.580 -1.959 2.384 1.00 0.00 C ATOM 507 CD2 PHE A 32 1.523 -1.214 3.327 1.00 0.00 C ATOM 508 CE1 PHE A 32 3.994 -2.403 3.623 1.00 0.00 C ATOM 509 CE2 PHE A 32 1.930 -1.657 4.572 1.00 0.00 C ATOM 510 CZ PHE A 32 3.169 -2.252 4.720 1.00 0.00 C ATOM 0 H PHE A 32 4.271 1.545 0.537 1.00 0.00 H new ATOM 0 HA PHE A 32 3.907 -0.709 0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.033 -0.245 0.975 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.626 -1.729 0.255 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.230 -2.080 1.530 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.555 -0.748 3.216 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.962 -2.868 3.735 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.281 -1.538 5.427 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.491 -2.598 5.691 1.00 0.00 H new ATOM 520 N LYS A 33 2.732 -0.754 -2.163 1.00 0.00 N ATOM 521 CA LYS A 33 2.350 -0.583 -3.560 1.00 0.00 C ATOM 522 C LYS A 33 0.870 -0.883 -3.744 1.00 0.00 C ATOM 523 O LYS A 33 0.470 -2.039 -3.881 1.00 0.00 O ATOM 524 CB LYS A 33 3.189 -1.488 -4.467 1.00 0.00 C ATOM 525 CG LYS A 33 2.812 -1.400 -5.938 1.00 0.00 C ATOM 526 CD LYS A 33 3.574 -0.289 -6.644 1.00 0.00 C ATOM 527 CE LYS A 33 2.659 0.537 -7.535 1.00 0.00 C ATOM 528 NZ LYS A 33 2.088 1.707 -6.812 1.00 0.00 N ATOM 0 H LYS A 33 3.118 -1.671 -1.938 1.00 0.00 H new ATOM 0 HA LYS A 33 2.537 0.454 -3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.241 -1.225 -4.355 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.081 -2.521 -4.135 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.021 -2.352 -6.426 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.740 -1.223 -6.030 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.044 0.359 -5.904 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.375 -0.721 -7.244 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.216 0.885 -8.405 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.849 -0.091 -7.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.470 2.244 -7.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.535 1.375 -5.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.860 2.320 -6.480 1.00 0.00 H new ATOM 542 N HIS A 34 0.060 0.167 -3.740 1.00 0.00 N ATOM 543 CA HIS A 34 -1.379 0.020 -3.901 1.00 0.00 C ATOM 544 C HIS A 34 -1.764 0.073 -5.376 1.00 0.00 C ATOM 545 O HIS A 34 -2.229 1.100 -5.871 1.00 0.00 O ATOM 546 CB HIS A 34 -2.113 1.119 -3.128 1.00 0.00 C ATOM 547 CG HIS A 34 -1.531 1.399 -1.773 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.314 2.015 -1.569 1.00 0.00 N ATOM 549 CD2 HIS A 34 -2.023 1.129 -0.536 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.106 2.094 -0.247 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.114 1.572 0.423 1.00 0.00 N ATOM 0 H HIS A 34 0.376 1.130 -3.627 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.671 -0.951 -3.501 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.097 2.036 -3.716 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.158 0.832 -3.012 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.968 0.648 -0.329 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.772 2.528 0.209 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -1.209 1.506 1.436 1.00 0.00 H new