USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=11 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 Single : A1189 THR OG1 : rot 180:sc=-0.000573 USER MOD Single : A1190 SER OG : rot 180:sc= 0.123 USER MOD Single : A1192 GLN : amide:sc= -0.0428 X(o=-0.043,f=-0.26) USER MOD Single : A1194 LYS NZ :NH3+ 162:sc= -0.135 (180deg=-0.587) USER MOD Single : A1199 SER OG : rot 180:sc= 0.17 USER MOD Single : A1200 SER OG : rot 78:sc= 0.503 USER MOD Single : A1201 CYS SG : rot 180:sc= 0 USER MOD Single : A1203 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A1204 SER OG : rot -103:sc= 1.3 USER MOD Single : A1206 TYR OH : rot 180:sc= 0 USER MOD Single : A1208 CYS SG : rot 180:sc= -1.1 USER MOD Single : A1212 TYR OH : rot 180:sc= 0 USER MOD Single : A1217 ASN : amide:sc= -0.0344 K(o=-0.034,f=-1) USER MOD Single : A1218 SER OG : rot 84:sc= 0.828 USER MOD ----------------------------------------------------------------- ATOM 96 N THR A1189 -9.422 8.111 -1.633 1.00 0.00 N ATOM 97 CA THR A1189 -9.330 9.146 -2.638 1.00 0.00 C ATOM 98 C THR A1189 -8.411 8.678 -3.772 1.00 0.00 C ATOM 99 O THR A1189 -7.722 7.662 -3.636 1.00 0.00 O ATOM 100 CB THR A1189 -8.834 10.483 -2.024 1.00 0.00 C ATOM 101 OG1 THR A1189 -9.005 11.556 -2.959 1.00 0.00 O ATOM 102 CG2 THR A1189 -7.374 10.403 -1.599 1.00 0.00 C ATOM 0 HA THR A1189 -10.324 9.332 -3.046 1.00 0.00 H new ATOM 0 HB THR A1189 -9.435 10.674 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A1189 -8.690 12.393 -2.558 1.00 0.00 H new ATOM 0 HG21 THR A1189 -7.066 11.358 -1.175 1.00 0.00 H new ATOM 0 HG22 THR A1189 -7.255 9.619 -0.852 1.00 0.00 H new ATOM 0 HG23 THR A1189 -6.755 10.175 -2.466 1.00 0.00 H new ATOM 110 N SER A1190 -8.413 9.410 -4.883 1.00 0.00 N ATOM 111 CA SER A1190 -7.611 9.062 -6.054 1.00 0.00 C ATOM 112 C SER A1190 -6.113 9.173 -5.763 1.00 0.00 C ATOM 113 O SER A1190 -5.300 8.495 -6.387 1.00 0.00 O ATOM 114 CB SER A1190 -7.991 9.978 -7.221 1.00 0.00 C ATOM 115 OG SER A1190 -9.104 10.792 -6.874 1.00 0.00 O ATOM 0 H SER A1190 -8.968 10.258 -4.997 1.00 0.00 H new ATOM 0 HA SER A1190 -7.819 8.025 -6.316 1.00 0.00 H new ATOM 0 HB2 SER A1190 -7.142 10.607 -7.488 1.00 0.00 H new ATOM 0 HB3 SER A1190 -8.232 9.378 -8.099 1.00 0.00 H new ATOM 0 HG SER A1190 -9.333 11.372 -7.630 1.00 0.00 H new ATOM 121 N ALA A1191 -5.763 10.019 -4.798 1.00 0.00 N ATOM 122 CA ALA A1191 -4.370 10.233 -4.429 1.00 0.00 C ATOM 123 C ALA A1191 -3.872 9.173 -3.445 1.00 0.00 C ATOM 124 O ALA A1191 -2.697 9.159 -3.082 1.00 0.00 O ATOM 125 CB ALA A1191 -4.197 11.625 -3.844 1.00 0.00 C ATOM 0 H ALA A1191 -6.430 10.569 -4.256 1.00 0.00 H new ATOM 0 HA ALA A1191 -3.767 10.144 -5.333 1.00 0.00 H new ATOM 0 HB1 ALA A1191 -3.153 11.778 -3.571 1.00 0.00 H new ATOM 0 HB2 ALA A1191 -4.491 12.370 -4.584 1.00 0.00 H new ATOM 0 HB3 ALA A1191 -4.823 11.728 -2.958 1.00 0.00 H new ATOM 131 N GLN A1192 -4.765 8.286 -3.016 1.00 0.00 N ATOM 132 CA GLN A1192 -4.394 7.225 -2.089 1.00 0.00 C ATOM 133 C GLN A1192 -3.968 5.977 -2.848 1.00 0.00 C ATOM 134 O GLN A1192 -4.324 5.790 -4.014 1.00 0.00 O ATOM 135 CB GLN A1192 -5.550 6.881 -1.145 1.00 0.00 C ATOM 136 CG GLN A1192 -5.374 7.451 0.252 1.00 0.00 C ATOM 137 CD GLN A1192 -6.614 7.308 1.099 1.00 0.00 C ATOM 138 OE1 GLN A1192 -7.727 7.550 0.640 1.00 0.00 O ATOM 139 NE2 GLN A1192 -6.431 6.912 2.341 1.00 0.00 N ATOM 0 H GLN A1192 -5.746 8.282 -3.295 1.00 0.00 H new ATOM 0 HA GLN A1192 -3.557 7.588 -1.493 1.00 0.00 H new ATOM 0 HB2 GLN A1192 -6.481 7.258 -1.569 1.00 0.00 H new ATOM 0 HB3 GLN A1192 -5.646 5.797 -1.078 1.00 0.00 H new ATOM 0 HG2 GLN A1192 -4.543 6.946 0.744 1.00 0.00 H new ATOM 0 HG3 GLN A1192 -5.108 8.506 0.179 1.00 0.00 H new ATOM 0 HE21 GLN A1192 -5.489 6.722 2.682 1.00 0.00 H new ATOM 0 HE22 GLN A1192 -7.231 6.795 2.962 1.00 0.00 H new ATOM 148 N PHE A1193 -3.206 5.129 -2.180 1.00 0.00 N ATOM 149 CA PHE A1193 -2.768 3.875 -2.763 1.00 0.00 C ATOM 150 C PHE A1193 -3.740 2.766 -2.386 1.00 0.00 C ATOM 151 O PHE A1193 -4.028 2.547 -1.212 1.00 0.00 O ATOM 152 CB PHE A1193 -1.352 3.515 -2.295 1.00 0.00 C ATOM 153 CG PHE A1193 -0.844 2.225 -2.884 1.00 0.00 C ATOM 154 CD1 PHE A1193 -0.497 2.148 -4.223 1.00 0.00 C ATOM 155 CD2 PHE A1193 -0.726 1.088 -2.099 1.00 0.00 C ATOM 156 CE1 PHE A1193 -0.044 0.961 -4.767 1.00 0.00 C ATOM 157 CE2 PHE A1193 -0.273 -0.099 -2.636 1.00 0.00 C ATOM 158 CZ PHE A1193 0.069 -0.164 -3.971 1.00 0.00 C ATOM 0 H PHE A1193 -2.877 5.288 -1.228 1.00 0.00 H new ATOM 0 HA PHE A1193 -2.748 3.987 -3.847 1.00 0.00 H new ATOM 0 HB2 PHE A1193 -0.671 4.323 -2.563 1.00 0.00 H new ATOM 0 HB3 PHE A1193 -1.344 3.439 -1.208 1.00 0.00 H new ATOM 0 HD1 PHE A1193 -0.581 3.025 -4.848 1.00 0.00 H new ATOM 0 HD2 PHE A1193 -0.992 1.132 -1.053 1.00 0.00 H new ATOM 0 HE1 PHE A1193 0.221 0.912 -5.813 1.00 0.00 H new ATOM 0 HE2 PHE A1193 -0.186 -0.976 -2.012 1.00 0.00 H new ATOM 0 HZ PHE A1193 0.424 -1.092 -4.394 1.00 0.00 H new ATOM 168 N LYS A1194 -4.253 2.083 -3.388 1.00 0.00 N ATOM 169 CA LYS A1194 -5.138 0.961 -3.158 1.00 0.00 C ATOM 170 C LYS A1194 -4.338 -0.328 -3.142 1.00 0.00 C ATOM 171 O LYS A1194 -3.330 -0.443 -3.838 1.00 0.00 O ATOM 172 CB LYS A1194 -6.205 0.899 -4.250 1.00 0.00 C ATOM 173 CG LYS A1194 -7.525 0.309 -3.781 1.00 0.00 C ATOM 174 CD LYS A1194 -8.592 1.380 -3.629 1.00 0.00 C ATOM 175 CE LYS A1194 -9.080 1.894 -4.979 1.00 0.00 C ATOM 176 NZ LYS A1194 -9.587 0.795 -5.846 1.00 0.00 N ATOM 0 H LYS A1194 -4.072 2.286 -4.371 1.00 0.00 H new ATOM 0 HA LYS A1194 -5.630 1.089 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A1194 -6.382 1.905 -4.631 1.00 0.00 H new ATOM 0 HB3 LYS A1194 -5.827 0.305 -5.082 1.00 0.00 H new ATOM 0 HG2 LYS A1194 -7.862 -0.443 -4.494 1.00 0.00 H new ATOM 0 HG3 LYS A1194 -7.379 -0.199 -2.827 1.00 0.00 H new ATOM 0 HD2 LYS A1194 -9.435 0.975 -3.069 1.00 0.00 H new ATOM 0 HD3 LYS A1194 -8.192 2.211 -3.048 1.00 0.00 H new ATOM 0 HE2 LYS A1194 -9.872 2.627 -4.823 1.00 0.00 H new ATOM 0 HE3 LYS A1194 -8.265 2.409 -5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A1194 -10.176 1.195 -6.604 1.00 0.00 H new ATOM 0 HZ2 LYS A1194 -8.784 0.284 -6.265 1.00 0.00 H new ATOM 0 HZ3 LYS A1194 -10.156 0.137 -5.276 1.00 0.00 H new ATOM 190 N CYS A1195 -4.782 -1.284 -2.336 1.00 0.00 N ATOM 191 CA CYS A1195 -4.193 -2.601 -2.302 1.00 0.00 C ATOM 192 C CYS A1195 -4.379 -3.292 -3.660 1.00 0.00 C ATOM 193 O CYS A1195 -5.203 -2.854 -4.467 1.00 0.00 O ATOM 194 CB CYS A1195 -4.883 -3.402 -1.205 1.00 0.00 C ATOM 195 SG CYS A1195 -4.218 -3.170 0.482 1.00 0.00 S ATOM 0 H CYS A1195 -5.562 -1.160 -1.690 1.00 0.00 H new ATOM 0 HA CYS A1195 -3.125 -2.532 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A1195 -5.941 -3.138 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A1195 -4.820 -4.460 -1.458 1.00 0.00 H new ATOM 200 N ALA A1196 -3.647 -4.373 -3.904 1.00 0.00 N ATOM 201 CA ALA A1196 -3.717 -5.073 -5.189 1.00 0.00 C ATOM 202 C ALA A1196 -5.112 -5.642 -5.438 1.00 0.00 C ATOM 203 O ALA A1196 -5.637 -5.553 -6.544 1.00 0.00 O ATOM 204 CB ALA A1196 -2.679 -6.179 -5.252 1.00 0.00 C ATOM 0 H ALA A1196 -2.999 -4.786 -3.233 1.00 0.00 H new ATOM 0 HA ALA A1196 -3.505 -4.346 -5.973 1.00 0.00 H new ATOM 0 HB1 ALA A1196 -2.747 -6.687 -6.214 1.00 0.00 H new ATOM 0 HB2 ALA A1196 -1.683 -5.751 -5.137 1.00 0.00 H new ATOM 0 HB3 ALA A1196 -2.861 -6.895 -4.450 1.00 0.00 H new ATOM 210 N ASP A1197 -5.715 -6.201 -4.395 1.00 0.00 N ATOM 211 CA ASP A1197 -7.077 -6.722 -4.483 1.00 0.00 C ATOM 212 C ASP A1197 -8.100 -5.597 -4.293 1.00 0.00 C ATOM 213 O ASP A1197 -9.289 -5.754 -4.584 1.00 0.00 O ATOM 214 CB ASP A1197 -7.286 -7.816 -3.429 1.00 0.00 C ATOM 215 CG ASP A1197 -8.632 -8.507 -3.540 1.00 0.00 C ATOM 216 OD1 ASP A1197 -8.906 -9.128 -4.591 1.00 0.00 O ATOM 217 OD2 ASP A1197 -9.417 -8.439 -2.574 1.00 0.00 O ATOM 0 H ASP A1197 -5.283 -6.306 -3.477 1.00 0.00 H new ATOM 0 HA ASP A1197 -7.223 -7.151 -5.474 1.00 0.00 H new ATOM 0 HB2 ASP A1197 -6.495 -8.559 -3.525 1.00 0.00 H new ATOM 0 HB3 ASP A1197 -7.192 -7.377 -2.436 1.00 0.00 H new ATOM 222 N GLY A1198 -7.620 -4.450 -3.833 1.00 0.00 N ATOM 223 CA GLY A1198 -8.499 -3.342 -3.516 1.00 0.00 C ATOM 224 C GLY A1198 -9.117 -3.499 -2.147 1.00 0.00 C ATOM 225 O GLY A1198 -10.163 -2.922 -1.859 1.00 0.00 O ATOM 0 H GLY A1198 -6.630 -4.266 -3.673 1.00 0.00 H new ATOM 0 HA2 GLY A1198 -7.938 -2.408 -3.558 1.00 0.00 H new ATOM 0 HA3 GLY A1198 -9.287 -3.275 -4.266 1.00 0.00 H new ATOM 229 N SER A1199 -8.463 -4.295 -1.312 1.00 0.00 N ATOM 230 CA SER A1199 -8.947 -4.608 0.024 1.00 0.00 C ATOM 231 C SER A1199 -8.956 -3.379 0.925 1.00 0.00 C ATOM 232 O SER A1199 -9.958 -3.077 1.573 1.00 0.00 O ATOM 233 CB SER A1199 -8.062 -5.693 0.626 1.00 0.00 C ATOM 234 OG SER A1199 -6.984 -6.003 -0.247 1.00 0.00 O ATOM 0 H SER A1199 -7.577 -4.744 -1.545 1.00 0.00 H new ATOM 0 HA SER A1199 -9.976 -4.959 -0.053 1.00 0.00 H new ATOM 0 HB2 SER A1199 -7.673 -5.360 1.588 1.00 0.00 H new ATOM 0 HB3 SER A1199 -8.653 -6.589 0.814 1.00 0.00 H new ATOM 0 HG SER A1199 -6.426 -6.700 0.157 1.00 0.00 H new ATOM 240 N SER A1200 -7.837 -2.681 0.966 1.00 0.00 N ATOM 241 CA SER A1200 -7.709 -1.495 1.784 1.00 0.00 C ATOM 242 C SER A1200 -7.117 -0.352 0.971 1.00 0.00 C ATOM 243 O SER A1200 -6.492 -0.576 -0.070 1.00 0.00 O ATOM 244 CB SER A1200 -6.828 -1.779 3.007 1.00 0.00 C ATOM 245 OG SER A1200 -6.624 -3.172 3.199 1.00 0.00 O ATOM 0 H SER A1200 -6.998 -2.919 0.437 1.00 0.00 H new ATOM 0 HA SER A1200 -8.702 -1.206 2.127 1.00 0.00 H new ATOM 0 HB2 SER A1200 -5.865 -1.284 2.884 1.00 0.00 H new ATOM 0 HB3 SER A1200 -7.293 -1.354 3.896 1.00 0.00 H new ATOM 0 HG SER A1200 -5.953 -3.495 2.562 1.00 0.00 H new ATOM 251 N CYS A1201 -7.333 0.867 1.434 1.00 0.00 N ATOM 252 CA CYS A1201 -6.720 2.033 0.817 1.00 0.00 C ATOM 253 C CYS A1201 -5.889 2.787 1.839 1.00 0.00 C ATOM 254 O CYS A1201 -6.414 3.304 2.826 1.00 0.00 O ATOM 255 CB CYS A1201 -7.773 2.965 0.207 1.00 0.00 C ATOM 256 SG CYS A1201 -9.480 2.330 0.280 1.00 0.00 S ATOM 0 H CYS A1201 -7.928 1.076 2.235 1.00 0.00 H new ATOM 0 HA CYS A1201 -6.074 1.684 0.011 1.00 0.00 H new ATOM 0 HB2 CYS A1201 -7.733 3.924 0.723 1.00 0.00 H new ATOM 0 HB3 CYS A1201 -7.513 3.153 -0.835 1.00 0.00 H new ATOM 0 HG CYS A1201 -10.288 3.194 -0.259 1.00 0.00 H new ATOM 261 N ILE A1202 -4.591 2.828 1.607 1.00 0.00 N ATOM 262 CA ILE A1202 -3.674 3.521 2.492 1.00 0.00 C ATOM 263 C ILE A1202 -3.213 4.809 1.836 1.00 0.00 C ATOM 264 O ILE A1202 -3.321 4.960 0.622 1.00 0.00 O ATOM 265 CB ILE A1202 -2.445 2.652 2.844 1.00 0.00 C ATOM 266 CG1 ILE A1202 -1.980 1.847 1.626 1.00 0.00 C ATOM 267 CG2 ILE A1202 -2.765 1.728 4.010 1.00 0.00 C ATOM 268 CD1 ILE A1202 -0.490 1.921 1.387 1.00 0.00 C ATOM 0 H ILE A1202 -4.144 2.385 0.804 1.00 0.00 H new ATOM 0 HA ILE A1202 -4.205 3.738 3.419 1.00 0.00 H new ATOM 0 HB ILE A1202 -1.631 3.313 3.141 1.00 0.00 H new ATOM 0 HG12 ILE A1202 -2.267 0.804 1.759 1.00 0.00 H new ATOM 0 HG13 ILE A1202 -2.500 2.211 0.740 1.00 0.00 H new ATOM 0 HG21 ILE A1202 -1.890 1.123 4.246 1.00 0.00 H new ATOM 0 HG22 ILE A1202 -3.040 2.323 4.881 1.00 0.00 H new ATOM 0 HG23 ILE A1202 -3.595 1.075 3.740 1.00 0.00 H new ATOM 0 HD11 ILE A1202 -0.232 1.328 0.509 1.00 0.00 H new ATOM 0 HD12 ILE A1202 -0.199 2.958 1.222 1.00 0.00 H new ATOM 0 HD13 ILE A1202 0.038 1.530 2.257 1.00 0.00 H new ATOM 280 N ASN A1203 -2.716 5.740 2.631 1.00 0.00 N ATOM 281 CA ASN A1203 -2.239 7.011 2.105 1.00 0.00 C ATOM 282 C ASN A1203 -0.978 6.807 1.277 1.00 0.00 C ATOM 283 O ASN A1203 -0.278 5.808 1.437 1.00 0.00 O ATOM 284 CB ASN A1203 -1.960 7.991 3.242 1.00 0.00 C ATOM 285 CG ASN A1203 -3.123 8.925 3.499 1.00 0.00 C ATOM 286 OD1 ASN A1203 -3.240 9.975 2.874 1.00 0.00 O ATOM 287 ND2 ASN A1203 -3.988 8.546 4.422 1.00 0.00 N ATOM 0 H ASN A1203 -2.631 5.642 3.643 1.00 0.00 H new ATOM 0 HA ASN A1203 -3.017 7.427 1.465 1.00 0.00 H new ATOM 0 HB2 ASN A1203 -1.738 7.433 4.152 1.00 0.00 H new ATOM 0 HB3 ASN A1203 -1.073 8.577 3.003 1.00 0.00 H new ATOM 0 HD21 ASN A1203 -4.792 9.134 4.640 1.00 0.00 H new ATOM 0 HD22 ASN A1203 -3.852 7.665 4.917 1.00 0.00 H new ATOM 294 N SER A1204 -0.694 7.757 0.395 1.00 0.00 N ATOM 295 CA SER A1204 0.481 7.696 -0.477 1.00 0.00 C ATOM 296 C SER A1204 1.784 7.769 0.322 1.00 0.00 C ATOM 297 O SER A1204 2.835 7.331 -0.147 1.00 0.00 O ATOM 298 CB SER A1204 0.415 8.842 -1.484 1.00 0.00 C ATOM 299 OG SER A1204 -0.696 9.685 -1.209 1.00 0.00 O ATOM 0 H SER A1204 -1.267 8.590 0.261 1.00 0.00 H new ATOM 0 HA SER A1204 0.474 6.739 -0.999 1.00 0.00 H new ATOM 0 HB2 SER A1204 1.337 9.422 -1.444 1.00 0.00 H new ATOM 0 HB3 SER A1204 0.333 8.441 -2.494 1.00 0.00 H new ATOM 0 HG SER A1204 -1.413 9.501 -1.851 1.00 0.00 H new ATOM 305 N ARG A1205 1.698 8.300 1.542 1.00 0.00 N ATOM 306 CA ARG A1205 2.849 8.366 2.449 1.00 0.00 C ATOM 307 C ARG A1205 3.129 7.000 3.090 1.00 0.00 C ATOM 308 O ARG A1205 4.048 6.856 3.897 1.00 0.00 O ATOM 309 CB ARG A1205 2.616 9.422 3.538 1.00 0.00 C ATOM 310 CG ARG A1205 1.320 9.240 4.308 1.00 0.00 C ATOM 311 CD ARG A1205 1.083 10.391 5.272 1.00 0.00 C ATOM 312 NE ARG A1205 -0.245 10.986 5.106 1.00 0.00 N ATOM 313 CZ ARG A1205 -0.479 12.142 4.472 1.00 0.00 C ATOM 314 NH1 ARG A1205 0.529 12.848 3.966 1.00 0.00 N ATOM 315 NH2 ARG A1205 -1.720 12.597 4.364 1.00 0.00 N ATOM 0 H ARG A1205 0.840 8.693 1.928 1.00 0.00 H new ATOM 0 HA ARG A1205 3.721 8.652 1.860 1.00 0.00 H new ATOM 0 HB2 ARG A1205 3.450 9.396 4.239 1.00 0.00 H new ATOM 0 HB3 ARG A1205 2.617 10.410 3.078 1.00 0.00 H new ATOM 0 HG2 ARG A1205 0.486 9.171 3.609 1.00 0.00 H new ATOM 0 HG3 ARG A1205 1.352 8.301 4.861 1.00 0.00 H new ATOM 0 HD2 ARG A1205 1.194 10.034 6.296 1.00 0.00 H new ATOM 0 HD3 ARG A1205 1.844 11.156 5.117 1.00 0.00 H new ATOM 0 HE ARG A1205 -1.043 10.487 5.499 1.00 0.00 H new ATOM 0 HH11 ARG A1205 1.487 12.509 4.060 1.00 0.00 H new ATOM 0 HH12 ARG A1205 0.344 13.728 3.484 1.00 0.00 H new ATOM 0 HH21 ARG A1205 -2.494 12.067 4.764 1.00 0.00 H new ATOM 0 HH22 ARG A1205 -1.900 13.477 3.881 1.00 0.00 H new ATOM 329 N TYR A1206 2.320 6.009 2.732 1.00 0.00 N ATOM 330 CA TYR A1206 2.512 4.640 3.192 1.00 0.00 C ATOM 331 C TYR A1206 2.915 3.744 2.026 1.00 0.00 C ATOM 332 O TYR A1206 2.768 2.525 2.079 1.00 0.00 O ATOM 333 CB TYR A1206 1.238 4.107 3.840 1.00 0.00 C ATOM 334 CG TYR A1206 0.880 4.789 5.140 1.00 0.00 C ATOM 335 CD1 TYR A1206 1.487 4.423 6.335 1.00 0.00 C ATOM 336 CD2 TYR A1206 -0.062 5.803 5.169 1.00 0.00 C ATOM 337 CE1 TYR A1206 1.161 5.054 7.521 1.00 0.00 C ATOM 338 CE2 TYR A1206 -0.394 6.436 6.346 1.00 0.00 C ATOM 339 CZ TYR A1206 0.217 6.060 7.520 1.00 0.00 C ATOM 340 OH TYR A1206 -0.113 6.700 8.691 1.00 0.00 O ATOM 0 H TYR A1206 1.516 6.132 2.117 1.00 0.00 H new ATOM 0 HA TYR A1206 3.309 4.637 3.936 1.00 0.00 H new ATOM 0 HB2 TYR A1206 0.410 4.223 3.140 1.00 0.00 H new ATOM 0 HB3 TYR A1206 1.354 3.039 4.022 1.00 0.00 H new ATOM 0 HD1 TYR A1206 2.224 3.634 6.337 1.00 0.00 H new ATOM 0 HD2 TYR A1206 -0.546 6.103 4.251 1.00 0.00 H new ATOM 0 HE1 TYR A1206 1.642 4.761 8.442 1.00 0.00 H new ATOM 0 HE2 TYR A1206 -1.132 7.225 6.348 1.00 0.00 H new ATOM 0 HH TYR A1206 -0.793 7.382 8.511 1.00 0.00 H new ATOM 350 N ARG A1207 3.386 4.355 0.959 1.00 0.00 N ATOM 351 CA ARG A1207 3.974 3.607 -0.140 1.00 0.00 C ATOM 352 C ARG A1207 5.495 3.629 -0.016 1.00 0.00 C ATOM 353 O ARG A1207 6.103 4.697 -0.120 1.00 0.00 O ATOM 354 CB ARG A1207 3.536 4.192 -1.489 1.00 0.00 C ATOM 355 CG ARG A1207 4.064 3.422 -2.690 1.00 0.00 C ATOM 356 CD ARG A1207 3.122 2.305 -3.095 1.00 0.00 C ATOM 357 NE ARG A1207 3.824 1.039 -3.324 1.00 0.00 N ATOM 358 CZ ARG A1207 3.869 0.408 -4.501 1.00 0.00 C ATOM 359 NH1 ARG A1207 3.303 0.949 -5.571 1.00 0.00 N ATOM 360 NH2 ARG A1207 4.493 -0.760 -4.611 1.00 0.00 N ATOM 0 H ARG A1207 3.375 5.366 0.826 1.00 0.00 H new ATOM 0 HA ARG A1207 3.626 2.575 -0.092 1.00 0.00 H new ATOM 0 HB2 ARG A1207 2.447 4.210 -1.531 1.00 0.00 H new ATOM 0 HB3 ARG A1207 3.875 5.226 -1.554 1.00 0.00 H new ATOM 0 HG2 ARG A1207 4.202 4.105 -3.529 1.00 0.00 H new ATOM 0 HG3 ARG A1207 5.043 3.005 -2.454 1.00 0.00 H new ATOM 0 HD2 ARG A1207 2.372 2.166 -2.317 1.00 0.00 H new ATOM 0 HD3 ARG A1207 2.591 2.592 -4.002 1.00 0.00 H new ATOM 0 HE ARG A1207 4.309 0.612 -2.535 1.00 0.00 H new ATOM 0 HH11 ARG A1207 2.831 1.850 -5.498 1.00 0.00 H new ATOM 0 HH12 ARG A1207 3.340 0.464 -6.468 1.00 0.00 H new ATOM 0 HH21 ARG A1207 4.940 -1.178 -3.795 1.00 0.00 H new ATOM 0 HH22 ARG A1207 4.525 -1.238 -5.511 1.00 0.00 H new ATOM 374 N CYS A1208 6.083 2.447 0.226 1.00 0.00 N ATOM 375 CA CYS A1208 7.537 2.280 0.384 1.00 0.00 C ATOM 376 C CYS A1208 8.052 2.983 1.640 1.00 0.00 C ATOM 377 O CYS A1208 8.433 4.156 1.606 1.00 0.00 O ATOM 378 CB CYS A1208 8.295 2.768 -0.858 1.00 0.00 C ATOM 379 SG CYS A1208 7.564 2.230 -2.439 1.00 0.00 S ATOM 0 H CYS A1208 5.561 1.576 0.318 1.00 0.00 H new ATOM 0 HA CYS A1208 7.725 1.212 0.498 1.00 0.00 H new ATOM 0 HB2 CYS A1208 8.335 3.857 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A1208 9.323 2.411 -0.806 1.00 0.00 H new ATOM 0 HG CYS A1208 8.273 2.694 -3.425 1.00 0.00 H new ATOM 384 N ASP A1209 8.063 2.252 2.749 1.00 0.00 N ATOM 385 CA ASP A1209 8.516 2.789 4.035 1.00 0.00 C ATOM 386 C ASP A1209 9.091 1.697 4.938 1.00 0.00 C ATOM 387 O ASP A1209 9.674 1.993 5.982 1.00 0.00 O ATOM 388 CB ASP A1209 7.378 3.518 4.764 1.00 0.00 C ATOM 389 CG ASP A1209 6.103 2.700 4.861 1.00 0.00 C ATOM 390 OD1 ASP A1209 6.043 1.758 5.677 1.00 0.00 O ATOM 391 OD2 ASP A1209 5.150 2.983 4.109 1.00 0.00 O ATOM 0 H ASP A1209 7.762 1.278 2.787 1.00 0.00 H new ATOM 0 HA ASP A1209 9.310 3.502 3.814 1.00 0.00 H new ATOM 0 HB2 ASP A1209 7.710 3.781 5.769 1.00 0.00 H new ATOM 0 HB3 ASP A1209 7.163 4.452 4.245 1.00 0.00 H new ATOM 396 N GLY A1210 8.929 0.441 4.542 1.00 0.00 N ATOM 397 CA GLY A1210 9.470 -0.656 5.322 1.00 0.00 C ATOM 398 C GLY A1210 8.397 -1.520 5.961 1.00 0.00 C ATOM 399 O GLY A1210 8.552 -2.738 6.056 1.00 0.00 O ATOM 0 H GLY A1210 8.433 0.162 3.695 1.00 0.00 H new ATOM 0 HA2 GLY A1210 10.093 -1.278 4.679 1.00 0.00 H new ATOM 0 HA3 GLY A1210 10.117 -0.255 6.102 1.00 0.00 H new ATOM 403 N VAL A1211 7.306 -0.896 6.386 1.00 0.00 N ATOM 404 CA VAL A1211 6.226 -1.606 7.071 1.00 0.00 C ATOM 405 C VAL A1211 5.250 -2.192 6.056 1.00 0.00 C ATOM 406 O VAL A1211 5.007 -1.593 5.021 1.00 0.00 O ATOM 407 CB VAL A1211 5.450 -0.663 8.028 1.00 0.00 C ATOM 408 CG1 VAL A1211 4.575 -1.453 8.993 1.00 0.00 C ATOM 409 CG2 VAL A1211 6.405 0.236 8.799 1.00 0.00 C ATOM 0 H VAL A1211 7.142 0.104 6.269 1.00 0.00 H new ATOM 0 HA VAL A1211 6.680 -2.407 7.655 1.00 0.00 H new ATOM 0 HB VAL A1211 4.802 -0.036 7.415 1.00 0.00 H new ATOM 0 HG11 VAL A1211 4.044 -0.764 9.650 1.00 0.00 H new ATOM 0 HG12 VAL A1211 3.854 -2.045 8.429 1.00 0.00 H new ATOM 0 HG13 VAL A1211 5.200 -2.116 9.591 1.00 0.00 H new ATOM 0 HG21 VAL A1211 5.836 0.887 9.463 1.00 0.00 H new ATOM 0 HG22 VAL A1211 7.086 -0.378 9.389 1.00 0.00 H new ATOM 0 HG23 VAL A1211 6.978 0.843 8.099 1.00 0.00 H new ATOM 419 N TYR A1212 4.705 -3.363 6.343 1.00 0.00 N ATOM 420 CA TYR A1212 3.696 -3.955 5.476 1.00 0.00 C ATOM 421 C TYR A1212 2.302 -3.511 5.916 1.00 0.00 C ATOM 422 O TYR A1212 1.827 -3.899 6.985 1.00 0.00 O ATOM 423 CB TYR A1212 3.803 -5.481 5.491 1.00 0.00 C ATOM 424 CG TYR A1212 4.962 -6.018 4.680 1.00 0.00 C ATOM 425 CD1 TYR A1212 4.969 -5.926 3.295 1.00 0.00 C ATOM 426 CD2 TYR A1212 6.044 -6.629 5.299 1.00 0.00 C ATOM 427 CE1 TYR A1212 6.018 -6.426 2.550 1.00 0.00 C ATOM 428 CE2 TYR A1212 7.101 -7.130 4.561 1.00 0.00 C ATOM 429 CZ TYR A1212 7.082 -7.026 3.187 1.00 0.00 C ATOM 430 OH TYR A1212 8.131 -7.522 2.444 1.00 0.00 O ATOM 0 H TYR A1212 4.941 -3.920 7.164 1.00 0.00 H new ATOM 0 HA TYR A1212 3.867 -3.612 4.456 1.00 0.00 H new ATOM 0 HB2 TYR A1212 3.905 -5.819 6.522 1.00 0.00 H new ATOM 0 HB3 TYR A1212 2.875 -5.905 5.107 1.00 0.00 H new ATOM 0 HD1 TYR A1212 4.138 -5.454 2.791 1.00 0.00 H new ATOM 0 HD2 TYR A1212 6.061 -6.715 6.375 1.00 0.00 H new ATOM 0 HE1 TYR A1212 6.005 -6.347 1.473 1.00 0.00 H new ATOM 0 HE2 TYR A1212 7.936 -7.600 5.059 1.00 0.00 H new ATOM 0 HH TYR A1212 8.801 -7.912 3.044 1.00 0.00 H new ATOM 440 N ASP A1213 1.664 -2.689 5.089 1.00 0.00 N ATOM 441 CA ASP A1213 0.377 -2.083 5.432 1.00 0.00 C ATOM 442 C ASP A1213 -0.773 -2.769 4.704 1.00 0.00 C ATOM 443 O ASP A1213 -1.832 -2.999 5.284 1.00 0.00 O ATOM 444 CB ASP A1213 0.369 -0.590 5.082 1.00 0.00 C ATOM 445 CG ASP A1213 1.076 0.267 6.112 1.00 0.00 C ATOM 446 OD1 ASP A1213 0.470 0.583 7.153 1.00 0.00 O ATOM 447 OD2 ASP A1213 2.243 0.638 5.874 1.00 0.00 O ATOM 0 H ASP A1213 2.018 -2.424 4.170 1.00 0.00 H new ATOM 0 HA ASP A1213 0.240 -2.208 6.506 1.00 0.00 H new ATOM 0 HB2 ASP A1213 0.845 -0.448 4.112 1.00 0.00 H new ATOM 0 HB3 ASP A1213 -0.663 -0.252 4.983 1.00 0.00 H new ATOM 452 N CYS A1214 -0.566 -3.091 3.430 1.00 0.00 N ATOM 453 CA CYS A1214 -1.611 -3.695 2.608 1.00 0.00 C ATOM 454 C CYS A1214 -1.776 -5.167 2.950 1.00 0.00 C ATOM 455 O CYS A1214 -0.826 -5.826 3.372 1.00 0.00 O ATOM 456 CB CYS A1214 -1.279 -3.552 1.121 1.00 0.00 C ATOM 457 SG CYS A1214 -2.358 -2.395 0.216 1.00 0.00 S ATOM 0 H CYS A1214 0.318 -2.943 2.943 1.00 0.00 H new ATOM 0 HA CYS A1214 -2.545 -3.172 2.816 1.00 0.00 H new ATOM 0 HB2 CYS A1214 -0.246 -3.219 1.022 1.00 0.00 H new ATOM 0 HB3 CYS A1214 -1.344 -4.533 0.651 1.00 0.00 H new ATOM 462 N ARG A1215 -2.982 -5.683 2.741 1.00 0.00 N ATOM 463 CA ARG A1215 -3.287 -7.081 3.028 1.00 0.00 C ATOM 464 C ARG A1215 -2.596 -8.011 2.032 1.00 0.00 C ATOM 465 O ARG A1215 -2.365 -9.185 2.321 1.00 0.00 O ATOM 466 CB ARG A1215 -4.800 -7.308 2.991 1.00 0.00 C ATOM 467 CG ARG A1215 -5.532 -6.705 4.178 1.00 0.00 C ATOM 468 CD ARG A1215 -7.037 -6.699 3.973 1.00 0.00 C ATOM 469 NE ARG A1215 -7.671 -5.533 4.585 1.00 0.00 N ATOM 470 CZ ARG A1215 -8.274 -5.548 5.777 1.00 0.00 C ATOM 471 NH1 ARG A1215 -8.337 -6.673 6.486 1.00 0.00 N ATOM 472 NH2 ARG A1215 -8.816 -4.438 6.259 1.00 0.00 N ATOM 0 H ARG A1215 -3.770 -5.150 2.371 1.00 0.00 H new ATOM 0 HA ARG A1215 -2.913 -7.311 4.026 1.00 0.00 H new ATOM 0 HB2 ARG A1215 -5.201 -6.881 2.072 1.00 0.00 H new ATOM 0 HB3 ARG A1215 -4.998 -8.379 2.958 1.00 0.00 H new ATOM 0 HG2 ARG A1215 -5.291 -7.270 5.078 1.00 0.00 H new ATOM 0 HG3 ARG A1215 -5.184 -5.685 4.339 1.00 0.00 H new ATOM 0 HD2 ARG A1215 -7.257 -6.712 2.906 1.00 0.00 H new ATOM 0 HD3 ARG A1215 -7.464 -7.608 4.398 1.00 0.00 H new ATOM 0 HE ARG A1215 -7.652 -4.653 4.070 1.00 0.00 H new ATOM 0 HH11 ARG A1215 -7.923 -7.530 6.120 1.00 0.00 H new ATOM 0 HH12 ARG A1215 -8.799 -6.677 7.395 1.00 0.00 H new ATOM 0 HH21 ARG A1215 -8.772 -3.573 5.720 1.00 0.00 H new ATOM 0 HH22 ARG A1215 -9.277 -4.449 7.169 1.00 0.00 H new ATOM 486 N ASP A1216 -2.269 -7.472 0.861 1.00 0.00 N ATOM 487 CA ASP A1216 -1.578 -8.231 -0.172 1.00 0.00 C ATOM 488 C ASP A1216 -0.115 -7.813 -0.239 1.00 0.00 C ATOM 489 O ASP A1216 0.622 -8.245 -1.126 1.00 0.00 O ATOM 490 CB ASP A1216 -2.249 -8.029 -1.538 1.00 0.00 C ATOM 491 CG ASP A1216 -2.928 -6.682 -1.678 1.00 0.00 C ATOM 492 OD1 ASP A1216 -2.232 -5.651 -1.573 1.00 0.00 O ATOM 493 OD2 ASP A1216 -4.156 -6.647 -1.900 1.00 0.00 O ATOM 0 H ASP A1216 -2.474 -6.506 0.605 1.00 0.00 H new ATOM 0 HA ASP A1216 -1.634 -9.289 0.084 1.00 0.00 H new ATOM 0 HB2 ASP A1216 -1.499 -8.134 -2.322 1.00 0.00 H new ATOM 0 HB3 ASP A1216 -2.985 -8.817 -1.694 1.00 0.00 H new ATOM 498 N ASN A1217 0.276 -6.942 0.704 1.00 0.00 N ATOM 499 CA ASN A1217 1.667 -6.490 0.880 1.00 0.00 C ATOM 500 C ASN A1217 2.193 -5.718 -0.334 1.00 0.00 C ATOM 501 O ASN A1217 3.404 -5.576 -0.511 1.00 0.00 O ATOM 502 CB ASN A1217 2.593 -7.680 1.182 1.00 0.00 C ATOM 503 CG ASN A1217 2.250 -8.377 2.485 1.00 0.00 C ATOM 504 OD1 ASN A1217 2.230 -7.764 3.551 1.00 0.00 O ATOM 505 ND2 ASN A1217 1.978 -9.668 2.411 1.00 0.00 N ATOM 0 H ASN A1217 -0.371 -6.526 1.374 1.00 0.00 H new ATOM 0 HA ASN A1217 1.665 -5.806 1.729 1.00 0.00 H new ATOM 0 HB2 ASN A1217 2.532 -8.398 0.364 1.00 0.00 H new ATOM 0 HB3 ASN A1217 3.625 -7.330 1.223 1.00 0.00 H new ATOM 0 HD21 ASN A1217 1.742 -10.189 3.256 1.00 0.00 H new ATOM 0 HD22 ASN A1217 2.004 -10.144 1.509 1.00 0.00 H new ATOM 512 N SER A1218 1.285 -5.185 -1.150 1.00 0.00 N ATOM 513 CA SER A1218 1.667 -4.516 -2.396 1.00 0.00 C ATOM 514 C SER A1218 2.092 -3.067 -2.174 1.00 0.00 C ATOM 515 O SER A1218 2.480 -2.379 -3.112 1.00 0.00 O ATOM 516 CB SER A1218 0.511 -4.575 -3.390 1.00 0.00 C ATOM 517 OG SER A1218 -0.125 -5.838 -3.337 1.00 0.00 O ATOM 0 H SER A1218 0.281 -5.202 -0.973 1.00 0.00 H new ATOM 0 HA SER A1218 2.531 -5.046 -2.798 1.00 0.00 H new ATOM 0 HB2 SER A1218 -0.210 -3.789 -3.165 1.00 0.00 H new ATOM 0 HB3 SER A1218 0.881 -4.390 -4.398 1.00 0.00 H new ATOM 0 HG SER A1218 -0.785 -5.842 -2.612 1.00 0.00 H new ATOM 523 N ASP A1219 2.024 -2.616 -0.932 1.00 0.00 N ATOM 524 CA ASP A1219 2.459 -1.273 -0.573 1.00 0.00 C ATOM 525 C ASP A1219 3.977 -1.226 -0.460 1.00 0.00 C ATOM 526 O ASP A1219 4.599 -0.196 -0.727 1.00 0.00 O ATOM 527 CB ASP A1219 1.825 -0.847 0.754 1.00 0.00 C ATOM 528 CG ASP A1219 2.146 -1.795 1.895 1.00 0.00 C ATOM 529 OD1 ASP A1219 1.764 -2.987 1.810 1.00 0.00 O ATOM 530 OD2 ASP A1219 2.755 -1.364 2.877 1.00 0.00 O ATOM 0 H ASP A1219 1.669 -3.164 -0.149 1.00 0.00 H new ATOM 0 HA ASP A1219 2.139 -0.583 -1.354 1.00 0.00 H new ATOM 0 HB2 ASP A1219 2.172 0.154 1.012 1.00 0.00 H new ATOM 0 HB3 ASP A1219 0.744 -0.788 0.631 1.00 0.00 H new ATOM 535 N GLU A1220 4.555 -2.353 -0.074 1.00 0.00 N ATOM 536 CA GLU A1220 5.995 -2.480 0.078 1.00 0.00 C ATOM 537 C GLU A1220 6.583 -3.210 -1.123 1.00 0.00 C ATOM 538 O GLU A1220 7.589 -2.781 -1.696 1.00 0.00 O ATOM 539 CB GLU A1220 6.313 -3.249 1.363 1.00 0.00 C ATOM 540 CG GLU A1220 6.827 -2.401 2.522 1.00 0.00 C ATOM 541 CD GLU A1220 6.913 -0.916 2.221 1.00 0.00 C ATOM 542 OE1 GLU A1220 5.879 -0.218 2.300 1.00 0.00 O ATOM 543 OE2 GLU A1220 8.023 -0.434 1.944 1.00 0.00 O ATOM 0 H GLU A1220 4.038 -3.205 0.143 1.00 0.00 H new ATOM 0 HA GLU A1220 6.437 -1.485 0.138 1.00 0.00 H new ATOM 0 HB2 GLU A1220 5.412 -3.769 1.687 1.00 0.00 H new ATOM 0 HB3 GLU A1220 7.057 -4.012 1.135 1.00 0.00 H new ATOM 0 HG2 GLU A1220 6.173 -2.548 3.382 1.00 0.00 H new ATOM 0 HG3 GLU A1220 7.816 -2.759 2.808 1.00 0.00 H new ATOM 550 N ALA A1221 5.938 -4.310 -1.505 1.00 0.00 N ATOM 551 CA ALA A1221 6.371 -5.095 -2.652 1.00 0.00 C ATOM 552 C ALA A1221 6.076 -4.347 -3.944 1.00 0.00 C ATOM 553 O ALA A1221 4.924 -4.023 -4.242 1.00 0.00 O ATOM 554 CB ALA A1221 5.704 -6.461 -2.656 1.00 0.00 C ATOM 0 H ALA A1221 5.111 -4.676 -1.033 1.00 0.00 H new ATOM 0 HA ALA A1221 7.448 -5.248 -2.578 1.00 0.00 H new ATOM 0 HB1 ALA A1221 6.043 -7.029 -3.522 1.00 0.00 H new ATOM 0 HB2 ALA A1221 5.968 -6.997 -1.744 1.00 0.00 H new ATOM 0 HB3 ALA A1221 4.622 -6.337 -2.704 1.00 0.00 H new