USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 181 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 15 CYS SG : rot 167:sc= -0.0877 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.519 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.6 K(o=-3.1,f=-4.2) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-3.1,f=-3.1) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.891 K(o=-3.1,f=-4) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.165 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.133 (180deg=-0.611) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 123:sc= -0.125 (180deg=-0.68) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= -0.159 (180deg=-0.772) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0393 USER MOD Single : A 29 HIS : no HD1:sc= -0.0391 X(o=-0.039,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.93 K(o=-0.93,f=-4!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -2.960 15.376 -3.114 1.00 0.00 N ATOM 125 CA PRO A 12 -2.904 14.848 -4.480 1.00 0.00 C ATOM 126 C PRO A 12 -2.470 13.386 -4.519 1.00 0.00 C ATOM 127 O PRO A 12 -2.320 12.802 -5.592 1.00 0.00 O ATOM 128 CB PRO A 12 -1.858 15.734 -5.161 1.00 0.00 C ATOM 129 CG PRO A 12 -0.994 16.222 -4.050 1.00 0.00 C ATOM 130 CD PRO A 12 -1.896 16.361 -2.854 1.00 0.00 C ATOM 0 HA PRO A 12 -3.880 14.868 -4.965 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.280 15.172 -5.894 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.326 16.563 -5.692 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.184 15.521 -3.849 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.533 17.177 -4.304 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.368 16.146 -1.925 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.296 17.371 -2.767 1.00 0.00 H new ATOM 138 N TYR A 13 -2.271 12.802 -3.343 1.00 0.00 N ATOM 139 CA TYR A 13 -1.852 11.409 -3.243 1.00 0.00 C ATOM 140 C TYR A 13 -2.929 10.564 -2.569 1.00 0.00 C ATOM 141 O TYR A 13 -3.408 10.895 -1.485 1.00 0.00 O ATOM 142 CB TYR A 13 -0.542 11.303 -2.461 1.00 0.00 C ATOM 143 CG TYR A 13 0.455 12.389 -2.799 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.897 12.570 -4.104 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.954 13.232 -1.815 1.00 0.00 C ATOM 146 CE1 TYR A 13 1.808 13.560 -4.418 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.864 14.226 -2.120 1.00 0.00 C ATOM 148 CZ TYR A 13 2.288 14.386 -3.423 1.00 0.00 C ATOM 149 OH TYR A 13 3.196 15.373 -3.730 1.00 0.00 O ATOM 0 H TYR A 13 -2.393 13.271 -2.446 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.696 11.030 -4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.761 11.342 -1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.089 10.331 -2.658 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.522 11.926 -4.886 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.625 13.109 -0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.143 13.687 -5.437 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.241 14.874 -1.343 1.00 0.00 H new ATOM 0 HH TYR A 13 3.432 15.865 -2.916 1.00 0.00 H new ATOM 159 N LYS A 14 -3.306 9.469 -3.221 1.00 0.00 N ATOM 160 CA LYS A 14 -4.324 8.572 -2.687 1.00 0.00 C ATOM 161 C LYS A 14 -3.965 7.116 -2.962 1.00 0.00 C ATOM 162 O LYS A 14 -3.900 6.688 -4.115 1.00 0.00 O ATOM 163 CB LYS A 14 -5.689 8.896 -3.299 1.00 0.00 C ATOM 164 CG LYS A 14 -6.760 7.869 -2.974 1.00 0.00 C ATOM 165 CD LYS A 14 -7.170 7.933 -1.513 1.00 0.00 C ATOM 166 CE LYS A 14 -8.323 8.902 -1.299 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.565 8.446 -1.983 1.00 0.00 N ATOM 0 H LYS A 14 -2.921 9.181 -4.121 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.372 8.718 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.015 9.873 -2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.584 8.970 -4.381 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.632 8.040 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.390 6.870 -3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.460 6.939 -1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.317 8.241 -0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.515 9.008 -0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.044 9.887 -1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.395 8.823 -1.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.567 8.789 -2.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.602 7.407 -1.979 1.00 0.00 H new ATOM 181 N CYS A 15 -3.735 6.357 -1.896 1.00 0.00 N ATOM 182 CA CYS A 15 -3.383 4.947 -2.021 1.00 0.00 C ATOM 183 C CYS A 15 -4.411 4.204 -2.870 1.00 0.00 C ATOM 184 O CYS A 15 -5.617 4.362 -2.682 1.00 0.00 O ATOM 185 CB CYS A 15 -3.284 4.300 -0.638 1.00 0.00 C ATOM 186 SG CYS A 15 -3.355 2.480 -0.663 1.00 0.00 S ATOM 0 H CYS A 15 -3.786 6.695 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.414 4.882 -2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.350 4.610 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.094 4.676 -0.014 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.992 2.016 0.496 1.00 0.00 H new ATOM 191 N SER A 16 -3.923 3.394 -3.804 1.00 0.00 N ATOM 192 CA SER A 16 -4.798 2.628 -4.684 1.00 0.00 C ATOM 193 C SER A 16 -4.813 1.155 -4.289 1.00 0.00 C ATOM 194 O SER A 16 -4.703 0.272 -5.140 1.00 0.00 O ATOM 195 CB SER A 16 -4.347 2.774 -6.139 1.00 0.00 C ATOM 196 OG SER A 16 -3.014 2.325 -6.307 1.00 0.00 O ATOM 0 H SER A 16 -2.927 3.251 -3.971 1.00 0.00 H new ATOM 0 HA SER A 16 -5.809 3.022 -4.583 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.011 2.203 -6.788 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.424 3.818 -6.444 1.00 0.00 H new ATOM 0 HG SER A 16 -2.750 2.427 -7.245 1.00 0.00 H new ATOM 202 N ASP A 17 -4.949 0.898 -2.993 1.00 0.00 N ATOM 203 CA ASP A 17 -4.978 -0.468 -2.484 1.00 0.00 C ATOM 204 C ASP A 17 -6.153 -0.668 -1.531 1.00 0.00 C ATOM 205 O ASP A 17 -6.970 -1.571 -1.715 1.00 0.00 O ATOM 206 CB ASP A 17 -3.666 -0.798 -1.771 1.00 0.00 C ATOM 207 CG ASP A 17 -3.549 -2.269 -1.425 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.449 -2.790 -0.733 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.558 -2.901 -1.846 1.00 0.00 O ATOM 0 H ASP A 17 -5.041 1.617 -2.276 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.101 -1.142 -3.332 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.828 -0.509 -2.406 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.593 -0.206 -0.859 1.00 0.00 H new ATOM 214 N CYS A 18 -6.232 0.181 -0.512 1.00 0.00 N ATOM 215 CA CYS A 18 -7.305 0.098 0.472 1.00 0.00 C ATOM 216 C CYS A 18 -8.228 1.310 0.373 1.00 0.00 C ATOM 217 O CYS A 18 -9.450 1.173 0.354 1.00 0.00 O ATOM 218 CB CYS A 18 -6.725 -0.002 1.884 1.00 0.00 C ATOM 219 SG CYS A 18 -5.680 1.412 2.360 1.00 0.00 S ATOM 0 H CYS A 18 -5.565 0.935 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.888 -0.799 0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.545 -0.090 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.137 -0.917 1.960 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.923 1.749 1.358 1.00 0.00 H new ATOM 224 N GLY A 19 -7.632 2.497 0.311 1.00 0.00 N ATOM 225 CA GLY A 19 -8.414 3.716 0.216 1.00 0.00 C ATOM 226 C GLY A 19 -8.006 4.749 1.248 1.00 0.00 C ATOM 227 O GLY A 19 -8.823 5.179 2.063 1.00 0.00 O ATOM 0 H GLY A 19 -6.622 2.636 0.325 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.301 4.140 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.470 3.477 0.343 1.00 0.00 H new ATOM 231 N LYS A 20 -6.739 5.147 1.215 1.00 0.00 N ATOM 232 CA LYS A 20 -6.223 6.136 2.155 1.00 0.00 C ATOM 233 C LYS A 20 -5.598 7.314 1.415 1.00 0.00 C ATOM 234 O LYS A 20 -4.952 7.139 0.383 1.00 0.00 O ATOM 235 CB LYS A 20 -5.189 5.495 3.084 1.00 0.00 C ATOM 236 CG LYS A 20 -4.769 6.392 4.236 1.00 0.00 C ATOM 237 CD LYS A 20 -4.017 5.613 5.302 1.00 0.00 C ATOM 238 CE LYS A 20 -4.077 6.315 6.651 1.00 0.00 C ATOM 239 NZ LYS A 20 -5.468 6.387 7.177 1.00 0.00 N ATOM 0 H LYS A 20 -6.050 4.800 0.548 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.057 6.506 2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.599 4.569 3.486 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.307 5.227 2.503 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.139 7.198 3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.651 6.856 4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.442 4.613 5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.977 5.491 5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.446 5.785 7.365 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.673 7.323 6.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.509 5.938 8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.758 7.383 7.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.111 5.891 6.527 1.00 0.00 H new ATOM 253 N ALA A 21 -5.792 8.514 1.952 1.00 0.00 N ATOM 254 CA ALA A 21 -5.244 9.720 1.345 1.00 0.00 C ATOM 255 C ALA A 21 -4.010 10.203 2.100 1.00 0.00 C ATOM 256 O ALA A 21 -3.820 9.877 3.272 1.00 0.00 O ATOM 257 CB ALA A 21 -6.299 10.816 1.301 1.00 0.00 C ATOM 0 H ALA A 21 -6.325 8.677 2.806 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.943 9.478 0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.875 11.711 0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.151 10.477 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.627 11.046 2.315 1.00 0.00 H new ATOM 263 N PHE A 22 -3.173 10.980 1.420 1.00 0.00 N ATOM 264 CA PHE A 22 -1.955 11.506 2.027 1.00 0.00 C ATOM 265 C PHE A 22 -1.584 12.855 1.418 1.00 0.00 C ATOM 266 O PHE A 22 -1.553 13.012 0.197 1.00 0.00 O ATOM 267 CB PHE A 22 -0.802 10.517 1.846 1.00 0.00 C ATOM 268 CG PHE A 22 -1.194 9.088 2.091 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.859 8.361 1.116 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.897 8.471 3.295 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.221 7.046 1.339 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.255 7.156 3.523 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.919 6.443 2.544 1.00 0.00 C ATOM 0 H PHE A 22 -3.315 11.259 0.449 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.140 11.646 3.092 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.410 10.609 0.833 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.006 10.785 2.526 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.097 8.827 0.171 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.379 9.024 4.065 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.740 6.491 0.572 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.016 6.686 4.466 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.202 5.416 2.721 1.00 0.00 H new ATOM 283 N THR A 23 -1.302 13.828 2.279 1.00 0.00 N ATOM 284 CA THR A 23 -0.935 15.165 1.829 1.00 0.00 C ATOM 285 C THR A 23 0.530 15.220 1.409 1.00 0.00 C ATOM 286 O THR A 23 0.906 16.003 0.537 1.00 0.00 O ATOM 287 CB THR A 23 -1.182 16.216 2.927 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.533 16.129 3.393 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.909 17.618 2.405 1.00 0.00 C ATOM 0 H THR A 23 -1.321 13.715 3.293 1.00 0.00 H new ATOM 0 HA THR A 23 -1.566 15.394 0.970 1.00 0.00 H new ATOM 0 HB THR A 23 -0.500 16.014 3.753 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.682 16.799 4.092 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.090 18.343 3.198 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.129 17.689 2.078 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.569 17.828 1.564 1.00 0.00 H new ATOM 297 N ARG A 24 1.351 14.383 2.033 1.00 0.00 N ATOM 298 CA ARG A 24 2.775 14.337 1.724 1.00 0.00 C ATOM 299 C ARG A 24 3.097 13.152 0.818 1.00 0.00 C ATOM 300 O ARG A 24 2.272 12.257 0.631 1.00 0.00 O ATOM 301 CB ARG A 24 3.596 14.245 3.012 1.00 0.00 C ATOM 302 CG ARG A 24 3.890 15.596 3.644 1.00 0.00 C ATOM 303 CD ARG A 24 4.347 15.448 5.087 1.00 0.00 C ATOM 304 NE ARG A 24 5.787 15.224 5.184 1.00 0.00 N ATOM 305 CZ ARG A 24 6.378 14.696 6.251 1.00 0.00 C ATOM 306 NH1 ARG A 24 5.656 14.341 7.305 1.00 0.00 N ATOM 307 NH2 ARG A 24 7.693 14.523 6.264 1.00 0.00 N ATOM 0 H ARG A 24 1.055 13.727 2.756 1.00 0.00 H new ATOM 0 HA ARG A 24 3.037 15.256 1.199 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.060 13.626 3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.538 13.741 2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.660 16.109 3.068 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.996 16.219 3.606 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.081 16.346 5.645 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.818 14.615 5.551 1.00 0.00 H new ATOM 0 HE ARG A 24 6.371 15.487 4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.645 14.473 7.298 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.112 13.936 8.123 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.251 14.795 5.455 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.146 14.118 7.083 1.00 0.00 H new ATOM 321 N LYS A 25 4.302 13.153 0.257 1.00 0.00 N ATOM 322 CA LYS A 25 4.734 12.079 -0.629 1.00 0.00 C ATOM 323 C LYS A 25 5.134 10.842 0.170 1.00 0.00 C ATOM 324 O LYS A 25 4.763 9.721 -0.177 1.00 0.00 O ATOM 325 CB LYS A 25 5.910 12.543 -1.491 1.00 0.00 C ATOM 326 CG LYS A 25 5.487 13.176 -2.806 1.00 0.00 C ATOM 327 CD LYS A 25 5.244 12.125 -3.877 1.00 0.00 C ATOM 328 CE LYS A 25 5.245 12.738 -5.269 1.00 0.00 C ATOM 329 NZ LYS A 25 6.555 13.366 -5.597 1.00 0.00 N ATOM 0 H LYS A 25 4.997 13.886 0.401 1.00 0.00 H new ATOM 0 HA LYS A 25 3.897 11.818 -1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.503 13.262 -0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.556 11.690 -1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.579 13.760 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.259 13.868 -3.143 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.015 11.357 -3.816 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.288 11.633 -3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.017 11.967 -6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.456 13.487 -5.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.673 13.404 -6.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.584 14.331 -5.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.324 12.802 -5.181 1.00 0.00 H new ATOM 343 N SER A 26 5.892 11.054 1.241 1.00 0.00 N ATOM 344 CA SER A 26 6.343 9.956 2.088 1.00 0.00 C ATOM 345 C SER A 26 5.157 9.224 2.707 1.00 0.00 C ATOM 346 O SER A 26 5.123 7.995 2.744 1.00 0.00 O ATOM 347 CB SER A 26 7.265 10.481 3.191 1.00 0.00 C ATOM 348 OG SER A 26 6.566 11.342 4.073 1.00 0.00 O ATOM 0 H SER A 26 6.207 11.976 1.543 1.00 0.00 H new ATOM 0 HA SER A 26 6.896 9.253 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.682 9.643 3.750 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.104 11.015 2.745 1.00 0.00 H new ATOM 0 HG SER A 26 7.176 11.663 4.769 1.00 0.00 H new ATOM 354 N GLY A 27 4.184 9.990 3.191 1.00 0.00 N ATOM 355 CA GLY A 27 3.008 9.397 3.802 1.00 0.00 C ATOM 356 C GLY A 27 2.479 8.214 3.015 1.00 0.00 C ATOM 357 O GLY A 27 2.135 7.181 3.590 1.00 0.00 O ATOM 0 H GLY A 27 4.189 11.010 3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.251 9.076 4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.226 10.152 3.886 1.00 0.00 H new ATOM 361 N LEU A 28 2.413 8.365 1.697 1.00 0.00 N ATOM 362 CA LEU A 28 1.921 7.301 0.829 1.00 0.00 C ATOM 363 C LEU A 28 3.000 6.249 0.592 1.00 0.00 C ATOM 364 O LEU A 28 2.728 5.048 0.623 1.00 0.00 O ATOM 365 CB LEU A 28 1.454 7.880 -0.507 1.00 0.00 C ATOM 366 CG LEU A 28 1.245 6.873 -1.639 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.065 5.965 -1.334 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.037 7.595 -2.963 1.00 0.00 C ATOM 0 H LEU A 28 2.694 9.214 1.206 1.00 0.00 H new ATOM 0 HA LEU A 28 1.076 6.823 1.325 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.516 8.411 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.185 8.619 -0.835 1.00 0.00 H new ATOM 0 HG LEU A 28 2.140 6.256 -1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.068 5.255 -2.150 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.254 5.422 -0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.838 6.566 -1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.890 6.863 -3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.159 8.237 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.913 8.203 -3.188 1.00 0.00 H new ATOM 380 N HIS A 29 4.225 6.708 0.356 1.00 0.00 N ATOM 381 CA HIS A 29 5.346 5.806 0.116 1.00 0.00 C ATOM 382 C HIS A 29 5.460 4.773 1.233 1.00 0.00 C ATOM 383 O HIS A 29 5.505 3.569 0.975 1.00 0.00 O ATOM 384 CB HIS A 29 6.649 6.598 0.002 1.00 0.00 C ATOM 385 CG HIS A 29 6.909 7.129 -1.373 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.162 7.500 -1.813 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.067 7.350 -2.411 1.00 0.00 C ATOM 388 CE1 HIS A 29 8.080 7.927 -3.060 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.820 7.847 -3.447 1.00 0.00 N ATOM 0 H HIS A 29 4.467 7.699 0.326 1.00 0.00 H new ATOM 0 HA HIS A 29 5.165 5.282 -0.822 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.621 7.431 0.705 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.480 5.958 0.299 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.002 7.169 -2.422 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.904 8.282 -3.661 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.464 8.111 -4.366 1.00 0.00 H new ATOM 397 N ILE A 30 5.508 5.250 2.472 1.00 0.00 N ATOM 398 CA ILE A 30 5.617 4.367 3.626 1.00 0.00 C ATOM 399 C ILE A 30 4.377 3.491 3.767 1.00 0.00 C ATOM 400 O ILE A 30 4.479 2.277 3.950 1.00 0.00 O ATOM 401 CB ILE A 30 5.818 5.165 4.928 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.085 6.019 4.838 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.891 4.224 6.121 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.161 7.101 5.893 1.00 0.00 C ATOM 0 H ILE A 30 5.473 6.243 2.702 1.00 0.00 H new ATOM 0 HA ILE A 30 6.489 3.735 3.458 1.00 0.00 H new ATOM 0 HB ILE A 30 4.964 5.828 5.065 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.957 5.372 4.930 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.133 6.481 3.852 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.033 4.803 7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.964 3.655 6.193 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.728 3.538 5.993 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.085 7.666 5.769 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.308 7.772 5.788 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.145 6.646 6.883 1.00 0.00 H new ATOM 416 N HIS A 31 3.206 4.113 3.679 1.00 0.00 N ATOM 417 CA HIS A 31 1.945 3.389 3.794 1.00 0.00 C ATOM 418 C HIS A 31 1.887 2.237 2.795 1.00 0.00 C ATOM 419 O HIS A 31 1.458 1.134 3.131 1.00 0.00 O ATOM 420 CB HIS A 31 0.766 4.336 3.568 1.00 0.00 C ATOM 421 CG HIS A 31 -0.537 3.630 3.352 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.301 3.128 4.384 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.211 3.344 2.214 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.388 2.563 3.890 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.357 2.681 2.575 1.00 0.00 N ATOM 0 H HIS A 31 3.104 5.117 3.528 1.00 0.00 H new ATOM 0 HA HIS A 31 1.882 2.977 4.801 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.673 4.998 4.429 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.977 4.965 2.703 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.064 3.184 5.374 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.904 3.592 1.209 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.169 2.086 4.464 1.00 0.00 H new ATOM 433 N GLN A 32 2.319 2.504 1.566 1.00 0.00 N ATOM 434 CA GLN A 32 2.314 1.490 0.519 1.00 0.00 C ATOM 435 C GLN A 32 3.033 0.226 0.980 1.00 0.00 C ATOM 436 O GLN A 32 2.495 -0.876 0.882 1.00 0.00 O ATOM 437 CB GLN A 32 2.976 2.033 -0.749 1.00 0.00 C ATOM 438 CG GLN A 32 2.103 3.011 -1.519 1.00 0.00 C ATOM 439 CD GLN A 32 1.215 2.325 -2.538 1.00 0.00 C ATOM 440 OE1 GLN A 32 1.674 1.922 -3.607 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.064 2.187 -2.212 1.00 0.00 N ATOM 0 H GLN A 32 2.676 3.413 1.272 1.00 0.00 H new ATOM 0 HA GLN A 32 1.277 1.236 0.300 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.909 2.527 -0.479 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.234 1.198 -1.401 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.481 3.567 -0.817 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.738 3.737 -2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.402 2.536 -1.315 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.709 1.732 -2.858 1.00 0.00 H new ATOM 450 N GLN A 33 4.252 0.395 1.483 1.00 0.00 N ATOM 451 CA GLN A 33 5.045 -0.732 1.958 1.00 0.00 C ATOM 452 C GLN A 33 4.189 -1.692 2.778 1.00 0.00 C ATOM 453 O GLN A 33 4.313 -2.911 2.653 1.00 0.00 O ATOM 454 CB GLN A 33 6.223 -0.236 2.799 1.00 0.00 C ATOM 455 CG GLN A 33 7.437 0.157 1.972 1.00 0.00 C ATOM 456 CD GLN A 33 8.138 -1.039 1.360 1.00 0.00 C ATOM 457 OE1 GLN A 33 7.546 -1.791 0.585 1.00 0.00 O ATOM 458 NE2 GLN A 33 9.407 -1.223 1.706 1.00 0.00 N ATOM 0 H GLN A 33 4.711 1.301 1.572 1.00 0.00 H new ATOM 0 HA GLN A 33 5.428 -1.266 1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.902 0.623 3.389 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.510 -1.017 3.503 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.127 0.837 1.178 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.140 0.702 2.602 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.859 -0.575 2.352 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.930 -2.012 1.326 1.00 0.00 H new ATOM 467 N SER A 34 3.321 -1.135 3.617 1.00 0.00 N ATOM 468 CA SER A 34 2.448 -1.942 4.460 1.00 0.00 C ATOM 469 C SER A 34 1.769 -3.040 3.646 1.00 0.00 C ATOM 470 O SER A 34 1.636 -4.175 4.104 1.00 0.00 O ATOM 471 CB SER A 34 1.391 -1.060 5.128 1.00 0.00 C ATOM 472 OG SER A 34 1.994 -0.072 5.945 1.00 0.00 O ATOM 0 H SER A 34 3.204 -0.128 3.731 1.00 0.00 H new ATOM 0 HA SER A 34 3.060 -2.411 5.230 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.778 -0.581 4.365 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.725 -1.678 5.730 1.00 0.00 H new ATOM 0 HG SER A 34 1.298 0.480 6.359 1.00 0.00 H new ATOM 478 N HIS A 35 1.342 -2.693 2.436 1.00 0.00 N ATOM 479 CA HIS A 35 0.678 -3.648 1.557 1.00 0.00 C ATOM 480 C HIS A 35 1.694 -4.570 0.890 1.00 0.00 C ATOM 481 O HIS A 35 1.880 -4.531 -0.326 1.00 0.00 O ATOM 482 CB HIS A 35 -0.136 -2.912 0.492 1.00 0.00 C ATOM 483 CG HIS A 35 -1.144 -1.961 1.060 1.00 0.00 C ATOM 484 ND1 HIS A 35 -1.908 -2.249 2.171 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.511 -0.720 0.664 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.702 -1.226 2.434 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.481 -0.285 1.534 1.00 0.00 N ATOM 0 H HIS A 35 1.444 -1.758 2.042 1.00 0.00 H new ATOM 0 HA HIS A 35 0.005 -4.255 2.163 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.544 -2.362 -0.158 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.650 -3.644 -0.131 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.867 -3.116 2.706 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.115 -0.173 -0.179 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.411 -1.169 3.247 1.00 0.00 H new