USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 214 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: A1189 THR OG1 : rot -62:sc= 1.01 USER MOD Set 1.2: A1192 GLN : amide:sc= 0.663 K(o=1.7,f=-0.039) USER MOD Single : A1190 SER OG : rot 180:sc= 0.0864 USER MOD Single : A1194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A1199 SER OG : rot -92:sc= 0.8 USER MOD Single : A1200 SER OG : rot 180:sc= 0 USER MOD Single : A1201 CYS SG : rot 180:sc= 0 USER MOD Single : A1203 ASN : amide:sc= -0.204 K(o=-0.2,f=-4.3!) USER MOD Single : A1204 SER OG : rot -113:sc= 1.22 USER MOD Single : A1206 TYR OH : rot 180:sc= 0 USER MOD Single : A1208 CYS SG : rot 180:sc= 0 USER MOD Single : A1212 TYR OH : rot 180:sc= 0 USER MOD Single : A1217 ASN : amide:sc=-0.00939 X(o=-0.0094,f=-0.24) USER MOD Single : A1218 SER OG : rot 103:sc= 0.265 USER MOD ----------------------------------------------------------------- ATOM 96 N THR A1189 -9.041 8.596 -2.119 1.00 0.00 N ATOM 97 CA THR A1189 -8.918 9.512 -3.237 1.00 0.00 C ATOM 98 C THR A1189 -8.184 8.843 -4.393 1.00 0.00 C ATOM 99 O THR A1189 -7.820 7.664 -4.307 1.00 0.00 O ATOM 100 CB THR A1189 -8.163 10.793 -2.826 1.00 0.00 C ATOM 101 OG1 THR A1189 -6.894 10.453 -2.253 1.00 0.00 O ATOM 102 CG2 THR A1189 -8.975 11.606 -1.828 1.00 0.00 C ATOM 0 HA THR A1189 -9.925 9.785 -3.554 1.00 0.00 H new ATOM 0 HB THR A1189 -8.007 11.397 -3.720 1.00 0.00 H new ATOM 0 HG1 THR A1189 -7.033 9.923 -1.441 1.00 0.00 H new ATOM 0 HG21 THR A1189 -8.421 12.504 -1.554 1.00 0.00 H new ATOM 0 HG22 THR A1189 -9.926 11.890 -2.278 1.00 0.00 H new ATOM 0 HG23 THR A1189 -9.160 11.007 -0.936 1.00 0.00 H new ATOM 110 N SER A1190 -7.978 9.589 -5.470 1.00 0.00 N ATOM 111 CA SER A1190 -7.200 9.107 -6.603 1.00 0.00 C ATOM 112 C SER A1190 -5.707 9.140 -6.276 1.00 0.00 C ATOM 113 O SER A1190 -4.912 8.417 -6.874 1.00 0.00 O ATOM 114 CB SER A1190 -7.494 9.970 -7.832 1.00 0.00 C ATOM 115 OG SER A1190 -8.544 10.894 -7.565 1.00 0.00 O ATOM 0 H SER A1190 -8.341 10.535 -5.583 1.00 0.00 H new ATOM 0 HA SER A1190 -7.482 8.076 -6.815 1.00 0.00 H new ATOM 0 HB2 SER A1190 -6.594 10.511 -8.125 1.00 0.00 H new ATOM 0 HB3 SER A1190 -7.770 9.332 -8.672 1.00 0.00 H new ATOM 0 HG SER A1190 -8.714 11.436 -8.364 1.00 0.00 H new ATOM 121 N ALA A1191 -5.340 9.980 -5.309 1.00 0.00 N ATOM 122 CA ALA A1191 -3.952 10.119 -4.892 1.00 0.00 C ATOM 123 C ALA A1191 -3.563 9.047 -3.877 1.00 0.00 C ATOM 124 O ALA A1191 -2.383 8.720 -3.734 1.00 0.00 O ATOM 125 CB ALA A1191 -3.711 11.505 -4.315 1.00 0.00 C ATOM 0 H ALA A1191 -5.992 10.576 -4.799 1.00 0.00 H new ATOM 0 HA ALA A1191 -3.324 9.987 -5.773 1.00 0.00 H new ATOM 0 HB1 ALA A1191 -2.669 11.595 -4.007 1.00 0.00 H new ATOM 0 HB2 ALA A1191 -3.932 12.258 -5.072 1.00 0.00 H new ATOM 0 HB3 ALA A1191 -4.359 11.657 -3.452 1.00 0.00 H new ATOM 131 N GLN A1192 -4.553 8.504 -3.167 1.00 0.00 N ATOM 132 CA GLN A1192 -4.299 7.446 -2.196 1.00 0.00 C ATOM 133 C GLN A1192 -4.029 6.127 -2.903 1.00 0.00 C ATOM 134 O GLN A1192 -4.527 5.884 -4.003 1.00 0.00 O ATOM 135 CB GLN A1192 -5.475 7.283 -1.229 1.00 0.00 C ATOM 136 CG GLN A1192 -5.213 7.890 0.141 1.00 0.00 C ATOM 137 CD GLN A1192 -6.462 8.442 0.794 1.00 0.00 C ATOM 138 OE1 GLN A1192 -7.328 9.005 0.131 1.00 0.00 O ATOM 139 NE2 GLN A1192 -6.561 8.285 2.100 1.00 0.00 N ATOM 0 H GLN A1192 -5.532 8.779 -3.247 1.00 0.00 H new ATOM 0 HA GLN A1192 -3.418 7.732 -1.621 1.00 0.00 H new ATOM 0 HB2 GLN A1192 -6.360 7.748 -1.662 1.00 0.00 H new ATOM 0 HB3 GLN A1192 -5.697 6.222 -1.113 1.00 0.00 H new ATOM 0 HG2 GLN A1192 -4.776 7.132 0.790 1.00 0.00 H new ATOM 0 HG3 GLN A1192 -4.478 8.689 0.043 1.00 0.00 H new ATOM 0 HE21 GLN A1192 -5.819 7.811 2.614 1.00 0.00 H new ATOM 0 HE22 GLN A1192 -7.380 8.638 2.595 1.00 0.00 H new ATOM 148 N PHE A1193 -3.241 5.283 -2.264 1.00 0.00 N ATOM 149 CA PHE A1193 -2.877 3.996 -2.826 1.00 0.00 C ATOM 150 C PHE A1193 -3.867 2.926 -2.382 1.00 0.00 C ATOM 151 O PHE A1193 -3.981 2.624 -1.194 1.00 0.00 O ATOM 152 CB PHE A1193 -1.452 3.610 -2.401 1.00 0.00 C ATOM 153 CG PHE A1193 -0.997 2.274 -2.928 1.00 0.00 C ATOM 154 CD1 PHE A1193 -0.779 2.089 -4.284 1.00 0.00 C ATOM 155 CD2 PHE A1193 -0.793 1.203 -2.070 1.00 0.00 C ATOM 156 CE1 PHE A1193 -0.366 0.863 -4.772 1.00 0.00 C ATOM 157 CE2 PHE A1193 -0.385 -0.023 -2.554 1.00 0.00 C ATOM 158 CZ PHE A1193 -0.170 -0.194 -3.906 1.00 0.00 C ATOM 0 H PHE A1193 -2.837 5.469 -1.346 1.00 0.00 H new ATOM 0 HA PHE A1193 -2.908 4.071 -3.913 1.00 0.00 H new ATOM 0 HB2 PHE A1193 -0.760 4.379 -2.744 1.00 0.00 H new ATOM 0 HB3 PHE A1193 -1.399 3.597 -1.312 1.00 0.00 H new ATOM 0 HD1 PHE A1193 -0.933 2.911 -4.967 1.00 0.00 H new ATOM 0 HD2 PHE A1193 -0.956 1.331 -1.010 1.00 0.00 H new ATOM 0 HE1 PHE A1193 -0.197 0.732 -5.831 1.00 0.00 H new ATOM 0 HE2 PHE A1193 -0.234 -0.849 -1.874 1.00 0.00 H new ATOM 0 HZ PHE A1193 0.151 -1.153 -4.286 1.00 0.00 H new ATOM 168 N LYS A1194 -4.596 2.378 -3.336 1.00 0.00 N ATOM 169 CA LYS A1194 -5.486 1.267 -3.064 1.00 0.00 C ATOM 170 C LYS A1194 -4.682 -0.023 -2.986 1.00 0.00 C ATOM 171 O LYS A1194 -3.752 -0.222 -3.767 1.00 0.00 O ATOM 172 CB LYS A1194 -6.549 1.152 -4.150 1.00 0.00 C ATOM 173 CG LYS A1194 -7.766 0.357 -3.715 1.00 0.00 C ATOM 174 CD LYS A1194 -8.694 1.181 -2.840 1.00 0.00 C ATOM 175 CE LYS A1194 -10.092 1.265 -3.427 1.00 0.00 C ATOM 176 NZ LYS A1194 -10.258 2.458 -4.299 1.00 0.00 N ATOM 0 H LYS A1194 -4.589 2.686 -4.308 1.00 0.00 H new ATOM 0 HA LYS A1194 -5.985 1.443 -2.111 1.00 0.00 H new ATOM 0 HB2 LYS A1194 -6.864 2.152 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS A1194 -6.111 0.681 -5.030 1.00 0.00 H new ATOM 0 HG2 LYS A1194 -8.308 0.011 -4.595 1.00 0.00 H new ATOM 0 HG3 LYS A1194 -7.445 -0.530 -3.170 1.00 0.00 H new ATOM 0 HD2 LYS A1194 -8.743 0.739 -1.845 1.00 0.00 H new ATOM 0 HD3 LYS A1194 -8.287 2.186 -2.723 1.00 0.00 H new ATOM 0 HE2 LYS A1194 -10.298 0.363 -4.003 1.00 0.00 H new ATOM 0 HE3 LYS A1194 -10.823 1.301 -2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A1194 -11.226 2.478 -4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A1194 -10.086 3.320 -3.744 1.00 0.00 H new ATOM 0 HZ3 LYS A1194 -9.578 2.411 -5.085 1.00 0.00 H new ATOM 190 N CYS A1195 -5.021 -0.875 -2.030 1.00 0.00 N ATOM 191 CA CYS A1195 -4.409 -2.189 -1.929 1.00 0.00 C ATOM 192 C CYS A1195 -4.757 -3.009 -3.167 1.00 0.00 C ATOM 193 O CYS A1195 -5.869 -2.900 -3.686 1.00 0.00 O ATOM 194 CB CYS A1195 -4.902 -2.901 -0.670 1.00 0.00 C ATOM 195 SG CYS A1195 -3.639 -3.110 0.622 1.00 0.00 S ATOM 0 H CYS A1195 -5.718 -0.678 -1.312 1.00 0.00 H new ATOM 0 HA CYS A1195 -3.327 -2.078 -1.865 1.00 0.00 H new ATOM 0 HB2 CYS A1195 -5.739 -2.340 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A1195 -5.284 -3.883 -0.949 1.00 0.00 H new ATOM 200 N ALA A1196 -3.808 -3.819 -3.631 1.00 0.00 N ATOM 201 CA ALA A1196 -3.983 -4.604 -4.856 1.00 0.00 C ATOM 202 C ALA A1196 -5.129 -5.604 -4.725 1.00 0.00 C ATOM 203 O ALA A1196 -5.791 -5.938 -5.709 1.00 0.00 O ATOM 204 CB ALA A1196 -2.692 -5.324 -5.209 1.00 0.00 C ATOM 0 H ALA A1196 -2.905 -3.951 -3.176 1.00 0.00 H new ATOM 0 HA ALA A1196 -4.237 -3.913 -5.660 1.00 0.00 H new ATOM 0 HB1 ALA A1196 -2.836 -5.903 -6.121 1.00 0.00 H new ATOM 0 HB2 ALA A1196 -1.899 -4.593 -5.365 1.00 0.00 H new ATOM 0 HB3 ALA A1196 -2.414 -5.993 -4.394 1.00 0.00 H new ATOM 210 N ASP A1197 -5.367 -6.054 -3.496 1.00 0.00 N ATOM 211 CA ASP A1197 -6.447 -6.990 -3.201 1.00 0.00 C ATOM 212 C ASP A1197 -7.814 -6.301 -3.298 1.00 0.00 C ATOM 213 O ASP A1197 -8.841 -6.951 -3.516 1.00 0.00 O ATOM 214 CB ASP A1197 -6.247 -7.576 -1.801 1.00 0.00 C ATOM 215 CG ASP A1197 -7.243 -8.665 -1.471 1.00 0.00 C ATOM 216 OD1 ASP A1197 -7.178 -9.748 -2.089 1.00 0.00 O ATOM 217 OD2 ASP A1197 -8.086 -8.449 -0.576 1.00 0.00 O ATOM 0 H ASP A1197 -4.819 -5.781 -2.680 1.00 0.00 H new ATOM 0 HA ASP A1197 -6.424 -7.793 -3.938 1.00 0.00 H new ATOM 0 HB2 ASP A1197 -5.237 -7.978 -1.722 1.00 0.00 H new ATOM 0 HB3 ASP A1197 -6.331 -6.778 -1.063 1.00 0.00 H new ATOM 222 N GLY A1198 -7.812 -4.977 -3.160 1.00 0.00 N ATOM 223 CA GLY A1198 -9.043 -4.209 -3.224 1.00 0.00 C ATOM 224 C GLY A1198 -9.817 -4.247 -1.922 1.00 0.00 C ATOM 225 O GLY A1198 -11.042 -4.150 -1.919 1.00 0.00 O ATOM 0 H GLY A1198 -6.972 -4.420 -3.004 1.00 0.00 H new ATOM 0 HA2 GLY A1198 -8.810 -3.174 -3.474 1.00 0.00 H new ATOM 0 HA3 GLY A1198 -9.669 -4.598 -4.027 1.00 0.00 H new ATOM 229 N SER A1199 -9.101 -4.408 -0.820 1.00 0.00 N ATOM 230 CA SER A1199 -9.720 -4.467 0.495 1.00 0.00 C ATOM 231 C SER A1199 -9.826 -3.075 1.119 1.00 0.00 C ATOM 232 O SER A1199 -10.898 -2.664 1.566 1.00 0.00 O ATOM 233 CB SER A1199 -8.901 -5.393 1.398 1.00 0.00 C ATOM 234 OG SER A1199 -7.786 -5.928 0.697 1.00 0.00 O ATOM 0 H SER A1199 -8.085 -4.501 -0.811 1.00 0.00 H new ATOM 0 HA SER A1199 -10.731 -4.860 0.388 1.00 0.00 H new ATOM 0 HB2 SER A1199 -8.556 -4.842 2.273 1.00 0.00 H new ATOM 0 HB3 SER A1199 -9.531 -6.205 1.761 1.00 0.00 H new ATOM 0 HG SER A1199 -8.033 -6.788 0.298 1.00 0.00 H new ATOM 240 N SER A1200 -8.710 -2.355 1.144 1.00 0.00 N ATOM 241 CA SER A1200 -8.659 -1.044 1.773 1.00 0.00 C ATOM 242 C SER A1200 -7.728 -0.106 1.008 1.00 0.00 C ATOM 243 O SER A1200 -7.095 -0.505 0.025 1.00 0.00 O ATOM 244 CB SER A1200 -8.185 -1.186 3.225 1.00 0.00 C ATOM 245 OG SER A1200 -7.644 -2.477 3.463 1.00 0.00 O ATOM 0 H SER A1200 -7.827 -2.660 0.734 1.00 0.00 H new ATOM 0 HA SER A1200 -9.661 -0.614 1.758 1.00 0.00 H new ATOM 0 HB2 SER A1200 -7.432 -0.428 3.441 1.00 0.00 H new ATOM 0 HB3 SER A1200 -9.020 -1.008 3.902 1.00 0.00 H new ATOM 0 HG SER A1200 -7.348 -2.541 4.395 1.00 0.00 H new ATOM 251 N CYS A1201 -7.661 1.139 1.460 1.00 0.00 N ATOM 252 CA CYS A1201 -6.774 2.134 0.872 1.00 0.00 C ATOM 253 C CYS A1201 -5.840 2.699 1.930 1.00 0.00 C ATOM 254 O CYS A1201 -6.239 2.900 3.079 1.00 0.00 O ATOM 255 CB CYS A1201 -7.577 3.279 0.251 1.00 0.00 C ATOM 256 SG CYS A1201 -9.381 3.027 0.259 1.00 0.00 S ATOM 0 H CYS A1201 -8.217 1.487 2.241 1.00 0.00 H new ATOM 0 HA CYS A1201 -6.191 1.643 0.093 1.00 0.00 H new ATOM 0 HB2 CYS A1201 -7.349 4.199 0.789 1.00 0.00 H new ATOM 0 HB3 CYS A1201 -7.247 3.421 -0.778 1.00 0.00 H new ATOM 0 HG CYS A1201 -9.965 4.053 -0.286 1.00 0.00 H new ATOM 261 N ILE A1202 -4.598 2.942 1.547 1.00 0.00 N ATOM 262 CA ILE A1202 -3.638 3.598 2.419 1.00 0.00 C ATOM 263 C ILE A1202 -3.121 4.856 1.741 1.00 0.00 C ATOM 264 O ILE A1202 -3.395 5.091 0.566 1.00 0.00 O ATOM 265 CB ILE A1202 -2.445 2.685 2.790 1.00 0.00 C ATOM 266 CG1 ILE A1202 -1.888 1.974 1.550 1.00 0.00 C ATOM 267 CG2 ILE A1202 -2.862 1.671 3.845 1.00 0.00 C ATOM 268 CD1 ILE A1202 -0.376 1.959 1.494 1.00 0.00 C ATOM 0 H ILE A1202 -4.228 2.692 0.630 1.00 0.00 H new ATOM 0 HA ILE A1202 -4.156 3.844 3.346 1.00 0.00 H new ATOM 0 HB ILE A1202 -1.654 3.311 3.202 1.00 0.00 H new ATOM 0 HG12 ILE A1202 -2.255 0.948 1.533 1.00 0.00 H new ATOM 0 HG13 ILE A1202 -2.272 2.465 0.656 1.00 0.00 H new ATOM 0 HG21 ILE A1202 -2.012 1.036 4.095 1.00 0.00 H new ATOM 0 HG22 ILE A1202 -3.200 2.195 4.739 1.00 0.00 H new ATOM 0 HG23 ILE A1202 -3.673 1.055 3.457 1.00 0.00 H new ATOM 0 HD11 ILE A1202 -0.050 1.441 0.592 1.00 0.00 H new ATOM 0 HD12 ILE A1202 -0.002 2.983 1.479 1.00 0.00 H new ATOM 0 HD13 ILE A1202 0.015 1.442 2.370 1.00 0.00 H new ATOM 280 N ASN A1203 -2.391 5.672 2.475 1.00 0.00 N ATOM 281 CA ASN A1203 -1.856 6.900 1.921 1.00 0.00 C ATOM 282 C ASN A1203 -0.637 6.620 1.054 1.00 0.00 C ATOM 283 O ASN A1203 0.041 5.606 1.225 1.00 0.00 O ATOM 284 CB ASN A1203 -1.483 7.871 3.033 1.00 0.00 C ATOM 285 CG ASN A1203 -1.574 9.317 2.587 1.00 0.00 C ATOM 286 OD1 ASN A1203 -0.614 9.875 2.053 1.00 0.00 O ATOM 287 ND2 ASN A1203 -2.726 9.931 2.796 1.00 0.00 N ATOM 0 H ASN A1203 -2.155 5.508 3.454 1.00 0.00 H new ATOM 0 HA ASN A1203 -2.630 7.350 1.300 1.00 0.00 H new ATOM 0 HB2 ASN A1203 -2.143 7.714 3.886 1.00 0.00 H new ATOM 0 HB3 ASN A1203 -0.469 7.660 3.371 1.00 0.00 H new ATOM 0 HD21 ASN A1203 -2.845 10.903 2.512 1.00 0.00 H new ATOM 0 HD22 ASN A1203 -3.496 9.432 3.242 1.00 0.00 H new ATOM 294 N SER A1204 -0.352 7.534 0.135 1.00 0.00 N ATOM 295 CA SER A1204 0.791 7.411 -0.757 1.00 0.00 C ATOM 296 C SER A1204 2.106 7.616 -0.003 1.00 0.00 C ATOM 297 O SER A1204 3.171 7.233 -0.483 1.00 0.00 O ATOM 298 CB SER A1204 0.656 8.427 -1.888 1.00 0.00 C ATOM 299 OG SER A1204 -0.510 9.223 -1.712 1.00 0.00 O ATOM 0 H SER A1204 -0.905 8.378 -0.012 1.00 0.00 H new ATOM 0 HA SER A1204 0.807 6.404 -1.173 1.00 0.00 H new ATOM 0 HB2 SER A1204 1.538 9.067 -1.916 1.00 0.00 H new ATOM 0 HB3 SER A1204 0.607 7.908 -2.846 1.00 0.00 H new ATOM 0 HG SER A1204 -1.149 9.031 -2.430 1.00 0.00 H new ATOM 305 N ARG A1205 2.025 8.201 1.195 1.00 0.00 N ATOM 306 CA ARG A1205 3.197 8.370 2.037 1.00 0.00 C ATOM 307 C ARG A1205 3.534 7.053 2.738 1.00 0.00 C ATOM 308 O ARG A1205 4.620 6.883 3.290 1.00 0.00 O ATOM 309 CB ARG A1205 2.941 9.471 3.060 1.00 0.00 C ATOM 310 CG ARG A1205 1.901 9.102 4.101 1.00 0.00 C ATOM 311 CD ARG A1205 2.327 9.535 5.485 1.00 0.00 C ATOM 312 NE ARG A1205 3.748 9.275 5.734 1.00 0.00 N ATOM 313 CZ ARG A1205 4.247 8.884 6.906 1.00 0.00 C ATOM 314 NH1 ARG A1205 3.459 8.747 7.968 1.00 0.00 N ATOM 315 NH2 ARG A1205 5.544 8.644 7.014 1.00 0.00 N ATOM 0 H ARG A1205 1.160 8.562 1.597 1.00 0.00 H new ATOM 0 HA ARG A1205 4.047 8.657 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A1205 3.877 9.713 3.563 1.00 0.00 H new ATOM 0 HB3 ARG A1205 2.618 10.372 2.539 1.00 0.00 H new ATOM 0 HG2 ARG A1205 0.950 9.570 3.849 1.00 0.00 H new ATOM 0 HG3 ARG A1205 1.739 8.024 4.089 1.00 0.00 H new ATOM 0 HD2 ARG A1205 2.127 10.599 5.608 1.00 0.00 H new ATOM 0 HD3 ARG A1205 1.728 9.010 6.229 1.00 0.00 H new ATOM 0 HE ARG A1205 4.398 9.402 4.958 1.00 0.00 H new ATOM 0 HH11 ARG A1205 2.461 8.942 7.891 1.00 0.00 H new ATOM 0 HH12 ARG A1205 3.853 8.447 8.860 1.00 0.00 H new ATOM 0 HH21 ARG A1205 6.153 8.759 6.204 1.00 0.00 H new ATOM 0 HH22 ARG A1205 5.935 8.344 7.907 1.00 0.00 H new ATOM 329 N TYR A1206 2.586 6.121 2.693 1.00 0.00 N ATOM 330 CA TYR A1206 2.767 4.798 3.269 1.00 0.00 C ATOM 331 C TYR A1206 3.140 3.810 2.179 1.00 0.00 C ATOM 332 O TYR A1206 2.937 2.607 2.303 1.00 0.00 O ATOM 333 CB TYR A1206 1.496 4.350 3.975 1.00 0.00 C ATOM 334 CG TYR A1206 1.346 4.953 5.350 1.00 0.00 C ATOM 335 CD1 TYR A1206 2.139 4.526 6.407 1.00 0.00 C ATOM 336 CD2 TYR A1206 0.417 5.954 5.588 1.00 0.00 C ATOM 337 CE1 TYR A1206 2.015 5.088 7.662 1.00 0.00 C ATOM 338 CE2 TYR A1206 0.286 6.522 6.839 1.00 0.00 C ATOM 339 CZ TYR A1206 1.085 6.083 7.873 1.00 0.00 C ATOM 340 OH TYR A1206 0.960 6.644 9.123 1.00 0.00 O ATOM 0 H TYR A1206 1.675 6.264 2.257 1.00 0.00 H new ATOM 0 HA TYR A1206 3.572 4.838 4.002 1.00 0.00 H new ATOM 0 HB2 TYR A1206 0.633 4.623 3.368 1.00 0.00 H new ATOM 0 HB3 TYR A1206 1.496 3.263 4.058 1.00 0.00 H new ATOM 0 HD1 TYR A1206 2.864 3.742 6.245 1.00 0.00 H new ATOM 0 HD2 TYR A1206 -0.215 6.295 4.781 1.00 0.00 H new ATOM 0 HE1 TYR A1206 2.643 4.750 8.473 1.00 0.00 H new ATOM 0 HE2 TYR A1206 -0.438 7.306 7.007 1.00 0.00 H new ATOM 0 HH TYR A1206 0.262 7.331 9.105 1.00 0.00 H new ATOM 350 N ARG A1207 3.633 4.340 1.089 1.00 0.00 N ATOM 351 CA ARG A1207 4.261 3.535 0.067 1.00 0.00 C ATOM 352 C ARG A1207 5.766 3.544 0.313 1.00 0.00 C ATOM 353 O ARG A1207 6.393 4.606 0.250 1.00 0.00 O ATOM 354 CB ARG A1207 3.922 4.086 -1.323 1.00 0.00 C ATOM 355 CG ARG A1207 4.429 3.225 -2.464 1.00 0.00 C ATOM 356 CD ARG A1207 3.322 2.350 -3.022 1.00 0.00 C ATOM 357 NE ARG A1207 3.354 2.290 -4.480 1.00 0.00 N ATOM 358 CZ ARG A1207 3.260 1.161 -5.183 1.00 0.00 C ATOM 359 NH1 ARG A1207 3.150 -0.005 -4.562 1.00 0.00 N ATOM 360 NH2 ARG A1207 3.291 1.199 -6.507 1.00 0.00 N ATOM 0 H ARG A1207 3.612 5.339 0.883 1.00 0.00 H new ATOM 0 HA ARG A1207 3.893 2.510 0.109 1.00 0.00 H new ATOM 0 HB2 ARG A1207 2.840 4.187 -1.409 1.00 0.00 H new ATOM 0 HB3 ARG A1207 4.344 5.086 -1.420 1.00 0.00 H new ATOM 0 HG2 ARG A1207 4.827 3.861 -3.254 1.00 0.00 H new ATOM 0 HG3 ARG A1207 5.250 2.599 -2.114 1.00 0.00 H new ATOM 0 HD2 ARG A1207 3.416 1.343 -2.616 1.00 0.00 H new ATOM 0 HD3 ARG A1207 2.356 2.736 -2.696 1.00 0.00 H new ATOM 0 HE ARG A1207 3.454 3.166 -4.993 1.00 0.00 H new ATOM 0 HH11 ARG A1207 3.137 -0.041 -3.543 1.00 0.00 H new ATOM 0 HH12 ARG A1207 3.078 -0.866 -5.103 1.00 0.00 H new ATOM 0 HH21 ARG A1207 3.387 2.093 -6.989 1.00 0.00 H new ATOM 0 HH22 ARG A1207 3.219 0.335 -7.044 1.00 0.00 H new ATOM 374 N CYS A1208 6.312 2.366 0.643 1.00 0.00 N ATOM 375 CA CYS A1208 7.733 2.194 0.982 1.00 0.00 C ATOM 376 C CYS A1208 8.070 2.839 2.330 1.00 0.00 C ATOM 377 O CYS A1208 8.550 3.971 2.391 1.00 0.00 O ATOM 378 CB CYS A1208 8.647 2.744 -0.120 1.00 0.00 C ATOM 379 SG CYS A1208 8.495 1.871 -1.709 1.00 0.00 S ATOM 0 H CYS A1208 5.777 1.499 0.683 1.00 0.00 H new ATOM 0 HA CYS A1208 7.912 1.122 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A1208 8.420 3.799 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A1208 9.682 2.686 0.217 1.00 0.00 H new ATOM 0 HG CYS A1208 9.301 2.406 -2.577 1.00 0.00 H new ATOM 384 N ASP A1209 7.810 2.107 3.412 1.00 0.00 N ATOM 385 CA ASP A1209 8.135 2.583 4.757 1.00 0.00 C ATOM 386 C ASP A1209 8.739 1.470 5.614 1.00 0.00 C ATOM 387 O ASP A1209 9.519 1.746 6.523 1.00 0.00 O ATOM 388 CB ASP A1209 6.905 3.181 5.459 1.00 0.00 C ATOM 389 CG ASP A1209 5.714 2.248 5.483 1.00 0.00 C ATOM 390 OD1 ASP A1209 5.634 1.389 6.383 1.00 0.00 O ATOM 391 OD2 ASP A1209 4.848 2.368 4.599 1.00 0.00 O ATOM 0 H ASP A1209 7.376 1.184 3.385 1.00 0.00 H new ATOM 0 HA ASP A1209 8.879 3.371 4.641 1.00 0.00 H new ATOM 0 HB2 ASP A1209 7.172 3.444 6.483 1.00 0.00 H new ATOM 0 HB3 ASP A1209 6.623 4.106 4.956 1.00 0.00 H new ATOM 396 N GLY A1210 8.380 0.221 5.334 1.00 0.00 N ATOM 397 CA GLY A1210 8.955 -0.893 6.071 1.00 0.00 C ATOM 398 C GLY A1210 7.909 -1.782 6.719 1.00 0.00 C ATOM 399 O GLY A1210 8.186 -2.941 7.041 1.00 0.00 O ATOM 0 H GLY A1210 7.706 -0.040 4.615 1.00 0.00 H new ATOM 0 HA2 GLY A1210 9.564 -1.493 5.395 1.00 0.00 H new ATOM 0 HA3 GLY A1210 9.622 -0.506 6.841 1.00 0.00 H new ATOM 403 N VAL A1211 6.716 -1.242 6.927 1.00 0.00 N ATOM 404 CA VAL A1211 5.618 -1.999 7.513 1.00 0.00 C ATOM 405 C VAL A1211 4.576 -2.296 6.444 1.00 0.00 C ATOM 406 O VAL A1211 4.043 -1.379 5.829 1.00 0.00 O ATOM 407 CB VAL A1211 4.958 -1.227 8.678 1.00 0.00 C ATOM 408 CG1 VAL A1211 3.852 -2.049 9.323 1.00 0.00 C ATOM 409 CG2 VAL A1211 5.996 -0.824 9.716 1.00 0.00 C ATOM 0 H VAL A1211 6.483 -0.276 6.697 1.00 0.00 H new ATOM 0 HA VAL A1211 6.022 -2.930 7.910 1.00 0.00 H new ATOM 0 HB VAL A1211 4.512 -0.322 8.267 1.00 0.00 H new ATOM 0 HG11 VAL A1211 3.406 -1.481 10.139 1.00 0.00 H new ATOM 0 HG12 VAL A1211 3.088 -2.278 8.580 1.00 0.00 H new ATOM 0 HG13 VAL A1211 4.269 -2.978 9.713 1.00 0.00 H new ATOM 0 HG21 VAL A1211 5.509 -0.282 10.526 1.00 0.00 H new ATOM 0 HG22 VAL A1211 6.478 -1.717 10.115 1.00 0.00 H new ATOM 0 HG23 VAL A1211 6.746 -0.184 9.251 1.00 0.00 H new ATOM 419 N TYR A1212 4.294 -3.575 6.218 1.00 0.00 N ATOM 420 CA TYR A1212 3.376 -3.979 5.158 1.00 0.00 C ATOM 421 C TYR A1212 1.936 -3.623 5.514 1.00 0.00 C ATOM 422 O TYR A1212 1.409 -4.056 6.542 1.00 0.00 O ATOM 423 CB TYR A1212 3.508 -5.476 4.878 1.00 0.00 C ATOM 424 CG TYR A1212 4.877 -5.872 4.366 1.00 0.00 C ATOM 425 CD1 TYR A1212 5.435 -5.247 3.254 1.00 0.00 C ATOM 426 CD2 TYR A1212 5.613 -6.864 4.997 1.00 0.00 C ATOM 427 CE1 TYR A1212 6.685 -5.608 2.789 1.00 0.00 C ATOM 428 CE2 TYR A1212 6.862 -7.229 4.537 1.00 0.00 C ATOM 429 CZ TYR A1212 7.394 -6.597 3.434 1.00 0.00 C ATOM 430 OH TYR A1212 8.638 -6.961 2.972 1.00 0.00 O ATOM 0 H TYR A1212 4.687 -4.349 6.754 1.00 0.00 H new ATOM 0 HA TYR A1212 3.642 -3.433 4.253 1.00 0.00 H new ATOM 0 HB2 TYR A1212 3.296 -6.030 5.793 1.00 0.00 H new ATOM 0 HB3 TYR A1212 2.755 -5.769 4.146 1.00 0.00 H new ATOM 0 HD1 TYR A1212 4.883 -4.469 2.748 1.00 0.00 H new ATOM 0 HD2 TYR A1212 5.201 -7.360 5.864 1.00 0.00 H new ATOM 0 HE1 TYR A1212 7.104 -5.117 1.923 1.00 0.00 H new ATOM 0 HE2 TYR A1212 7.420 -8.006 5.039 1.00 0.00 H new ATOM 0 HH TYR A1212 9.003 -7.671 3.540 1.00 0.00 H new ATOM 440 N ASP A1213 1.314 -2.837 4.646 1.00 0.00 N ATOM 441 CA ASP A1213 -0.025 -2.305 4.888 1.00 0.00 C ATOM 442 C ASP A1213 -1.082 -3.125 4.168 1.00 0.00 C ATOM 443 O ASP A1213 -2.239 -3.164 4.581 1.00 0.00 O ATOM 444 CB ASP A1213 -0.109 -0.853 4.412 1.00 0.00 C ATOM 445 CG ASP A1213 0.486 0.120 5.400 1.00 0.00 C ATOM 446 OD1 ASP A1213 -0.127 0.350 6.461 1.00 0.00 O ATOM 447 OD2 ASP A1213 1.579 0.655 5.117 1.00 0.00 O ATOM 0 H ASP A1213 1.720 -2.549 3.756 1.00 0.00 H new ATOM 0 HA ASP A1213 -0.212 -2.356 5.961 1.00 0.00 H new ATOM 0 HB2 ASP A1213 0.409 -0.757 3.458 1.00 0.00 H new ATOM 0 HB3 ASP A1213 -1.153 -0.593 4.236 1.00 0.00 H new ATOM 452 N CYS A1214 -0.682 -3.768 3.083 1.00 0.00 N ATOM 453 CA CYS A1214 -1.592 -4.581 2.296 1.00 0.00 C ATOM 454 C CYS A1214 -1.772 -5.958 2.928 1.00 0.00 C ATOM 455 O CYS A1214 -1.089 -6.300 3.899 1.00 0.00 O ATOM 456 CB CYS A1214 -1.065 -4.718 0.865 1.00 0.00 C ATOM 457 SG CYS A1214 -2.002 -3.772 -0.381 1.00 0.00 S ATOM 0 H CYS A1214 0.273 -3.741 2.726 1.00 0.00 H new ATOM 0 HA CYS A1214 -2.564 -4.089 2.271 1.00 0.00 H new ATOM 0 HB2 CYS A1214 -0.025 -4.394 0.842 1.00 0.00 H new ATOM 0 HB3 CYS A1214 -1.076 -5.772 0.587 1.00 0.00 H new ATOM 462 N ARG A1215 -2.695 -6.745 2.375 1.00 0.00 N ATOM 463 CA ARG A1215 -2.948 -8.099 2.861 1.00 0.00 C ATOM 464 C ARG A1215 -1.720 -8.978 2.637 1.00 0.00 C ATOM 465 O ARG A1215 -1.394 -9.840 3.455 1.00 0.00 O ATOM 466 CB ARG A1215 -4.165 -8.698 2.158 1.00 0.00 C ATOM 467 CG ARG A1215 -5.488 -8.110 2.626 1.00 0.00 C ATOM 468 CD ARG A1215 -6.538 -9.188 2.838 1.00 0.00 C ATOM 469 NE ARG A1215 -6.889 -9.864 1.589 1.00 0.00 N ATOM 470 CZ ARG A1215 -6.777 -11.177 1.385 1.00 0.00 C ATOM 471 NH1 ARG A1215 -6.370 -11.979 2.364 1.00 0.00 N ATOM 472 NH2 ARG A1215 -7.079 -11.689 0.199 1.00 0.00 N ATOM 0 H ARG A1215 -3.281 -6.466 1.588 1.00 0.00 H new ATOM 0 HA ARG A1215 -3.154 -8.053 3.930 1.00 0.00 H new ATOM 0 HB2 ARG A1215 -4.067 -8.542 1.084 1.00 0.00 H new ATOM 0 HB3 ARG A1215 -4.177 -9.775 2.324 1.00 0.00 H new ATOM 0 HG2 ARG A1215 -5.335 -7.563 3.556 1.00 0.00 H new ATOM 0 HG3 ARG A1215 -5.848 -7.391 1.890 1.00 0.00 H new ATOM 0 HD2 ARG A1215 -6.166 -9.920 3.555 1.00 0.00 H new ATOM 0 HD3 ARG A1215 -7.433 -8.742 3.273 1.00 0.00 H new ATOM 0 HE ARG A1215 -7.243 -9.292 0.822 1.00 0.00 H new ATOM 0 HH11 ARG A1215 -6.141 -11.591 3.279 1.00 0.00 H new ATOM 0 HH12 ARG A1215 -6.287 -12.982 2.200 1.00 0.00 H new ATOM 0 HH21 ARG A1215 -7.396 -11.079 -0.554 1.00 0.00 H new ATOM 0 HH22 ARG A1215 -6.994 -12.693 0.040 1.00 0.00 H new ATOM 486 N ASP A1216 -1.045 -8.744 1.522 1.00 0.00 N ATOM 487 CA ASP A1216 0.233 -9.380 1.256 1.00 0.00 C ATOM 488 C ASP A1216 1.365 -8.393 1.519 1.00 0.00 C ATOM 489 O ASP A1216 1.718 -8.141 2.670 1.00 0.00 O ATOM 490 CB ASP A1216 0.295 -9.904 -0.174 1.00 0.00 C ATOM 491 CG ASP A1216 -0.119 -11.356 -0.273 1.00 0.00 C ATOM 492 OD1 ASP A1216 0.453 -12.196 0.455 1.00 0.00 O ATOM 493 OD2 ASP A1216 -1.019 -11.666 -1.076 1.00 0.00 O ATOM 0 H ASP A1216 -1.364 -8.115 0.785 1.00 0.00 H new ATOM 0 HA ASP A1216 0.345 -10.233 1.926 1.00 0.00 H new ATOM 0 HB2 ASP A1216 -0.354 -9.300 -0.808 1.00 0.00 H new ATOM 0 HB3 ASP A1216 1.310 -9.791 -0.556 1.00 0.00 H new ATOM 498 N ASN A1217 1.909 -7.811 0.457 1.00 0.00 N ATOM 499 CA ASN A1217 3.000 -6.849 0.581 1.00 0.00 C ATOM 500 C ASN A1217 3.010 -5.899 -0.615 1.00 0.00 C ATOM 501 O ASN A1217 4.026 -5.282 -0.921 1.00 0.00 O ATOM 502 CB ASN A1217 4.354 -7.578 0.711 1.00 0.00 C ATOM 503 CG ASN A1217 4.856 -8.184 -0.592 1.00 0.00 C ATOM 504 OD1 ASN A1217 4.199 -9.034 -1.193 1.00 0.00 O ATOM 505 ND2 ASN A1217 6.028 -7.748 -1.032 1.00 0.00 N ATOM 0 H ASN A1217 1.612 -7.988 -0.503 1.00 0.00 H new ATOM 0 HA ASN A1217 2.842 -6.261 1.485 1.00 0.00 H new ATOM 0 HB2 ASN A1217 5.099 -6.876 1.084 1.00 0.00 H new ATOM 0 HB3 ASN A1217 4.260 -8.369 1.455 1.00 0.00 H new ATOM 0 HD21 ASN A1217 6.417 -8.118 -1.899 1.00 0.00 H new ATOM 0 HD22 ASN A1217 6.541 -7.042 -0.503 1.00 0.00 H new ATOM 512 N SER A1218 1.848 -5.759 -1.250 1.00 0.00 N ATOM 513 CA SER A1218 1.708 -5.021 -2.503 1.00 0.00 C ATOM 514 C SER A1218 2.076 -3.540 -2.371 1.00 0.00 C ATOM 515 O SER A1218 2.483 -2.908 -3.348 1.00 0.00 O ATOM 516 CB SER A1218 0.275 -5.165 -2.997 1.00 0.00 C ATOM 517 OG SER A1218 -0.386 -6.225 -2.318 1.00 0.00 O ATOM 0 H SER A1218 0.973 -6.156 -0.908 1.00 0.00 H new ATOM 0 HA SER A1218 2.409 -5.446 -3.221 1.00 0.00 H new ATOM 0 HB2 SER A1218 -0.265 -4.232 -2.838 1.00 0.00 H new ATOM 0 HB3 SER A1218 0.272 -5.356 -4.070 1.00 0.00 H new ATOM 0 HG SER A1218 -0.980 -5.854 -1.632 1.00 0.00 H new ATOM 523 N ASP A1219 1.947 -2.997 -1.164 1.00 0.00 N ATOM 524 CA ASP A1219 2.313 -1.608 -0.887 1.00 0.00 C ATOM 525 C ASP A1219 3.813 -1.389 -1.067 1.00 0.00 C ATOM 526 O ASP A1219 4.238 -0.350 -1.572 1.00 0.00 O ATOM 527 CB ASP A1219 1.897 -1.197 0.535 1.00 0.00 C ATOM 528 CG ASP A1219 2.248 -2.235 1.595 1.00 0.00 C ATOM 529 OD1 ASP A1219 1.703 -3.365 1.537 1.00 0.00 O ATOM 530 OD2 ASP A1219 3.046 -1.938 2.488 1.00 0.00 O ATOM 0 H ASP A1219 1.588 -3.502 -0.354 1.00 0.00 H new ATOM 0 HA ASP A1219 1.778 -0.984 -1.603 1.00 0.00 H new ATOM 0 HB2 ASP A1219 2.380 -0.253 0.788 1.00 0.00 H new ATOM 0 HB3 ASP A1219 0.822 -1.020 0.554 1.00 0.00 H new ATOM 535 N GLU A1220 4.606 -2.381 -0.681 1.00 0.00 N ATOM 536 CA GLU A1220 6.054 -2.279 -0.763 1.00 0.00 C ATOM 537 C GLU A1220 6.600 -3.120 -1.918 1.00 0.00 C ATOM 538 O GLU A1220 7.810 -3.201 -2.126 1.00 0.00 O ATOM 539 CB GLU A1220 6.682 -2.708 0.563 1.00 0.00 C ATOM 540 CG GLU A1220 7.360 -1.570 1.307 1.00 0.00 C ATOM 541 CD GLU A1220 6.396 -0.750 2.145 1.00 0.00 C ATOM 542 OE1 GLU A1220 5.424 -0.189 1.592 1.00 0.00 O ATOM 543 OE2 GLU A1220 6.611 -0.634 3.367 1.00 0.00 O ATOM 0 H GLU A1220 4.267 -3.267 -0.307 1.00 0.00 H new ATOM 0 HA GLU A1220 6.317 -1.239 -0.958 1.00 0.00 H new ATOM 0 HB2 GLU A1220 5.909 -3.139 1.200 1.00 0.00 H new ATOM 0 HB3 GLU A1220 7.413 -3.494 0.373 1.00 0.00 H new ATOM 0 HG2 GLU A1220 8.137 -1.978 1.953 1.00 0.00 H new ATOM 0 HG3 GLU A1220 7.854 -0.917 0.588 1.00 0.00 H new ATOM 550 N ALA A1221 5.695 -3.738 -2.673 1.00 0.00 N ATOM 551 CA ALA A1221 6.072 -4.518 -3.845 1.00 0.00 C ATOM 552 C ALA A1221 6.371 -3.597 -5.022 1.00 0.00 C ATOM 553 O ALA A1221 7.136 -3.944 -5.922 1.00 0.00 O ATOM 554 CB ALA A1221 4.974 -5.508 -4.209 1.00 0.00 C ATOM 0 H ALA A1221 4.692 -3.712 -2.491 1.00 0.00 H new ATOM 0 HA ALA A1221 6.974 -5.081 -3.607 1.00 0.00 H new ATOM 0 HB1 ALA A1221 5.276 -6.080 -5.086 1.00 0.00 H new ATOM 0 HB2 ALA A1221 4.805 -6.187 -3.374 1.00 0.00 H new ATOM 0 HB3 ALA A1221 4.054 -4.966 -4.428 1.00 0.00 H new