USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 297 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 : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -17.1! C(o=-17!,f=-19!) USER MOD Single : A 19 SER OG : rot 54:sc= 1.13 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc=-0.00378 K(o=-0.0038,f=-0.57) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 69 THR OG1 : rot 180:sc= -1.47 USER MOD Single : A 71 MET CE :methyl 162:sc= -11.9! (180deg=-13.6!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -9.21! C(o=-9.2!,f=-12!) USER MOD Single : A 79 HIS : no HD1:sc= -16.2! C(o=-16!,f=-15!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -3.6! USER MOD Single : A 83 HIS : no HE2:sc= -2.98 K(o=-3,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 4.056 5.051 -2.780 1.00 0.00 N ATOM 148 CA LEU A 12 5.244 4.397 -3.300 1.00 0.00 C ATOM 149 C LEU A 12 6.393 5.380 -3.309 1.00 0.00 C ATOM 150 O LEU A 12 6.269 6.478 -3.850 1.00 0.00 O ATOM 151 CB LEU A 12 5.010 3.913 -4.721 1.00 0.00 C ATOM 152 CG LEU A 12 4.370 2.541 -4.858 1.00 0.00 C ATOM 153 CD1 LEU A 12 2.884 2.628 -4.576 1.00 0.00 C ATOM 154 CD2 LEU A 12 4.622 2.015 -6.253 1.00 0.00 C ATOM 0 HA LEU A 12 5.476 3.543 -2.663 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.379 4.640 -5.232 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.967 3.900 -5.242 1.00 0.00 H new ATOM 0 HG LEU A 12 4.810 1.855 -4.134 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.436 1.639 -4.677 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.727 2.996 -3.562 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.418 3.312 -5.286 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.166 1.031 -6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.187 2.697 -6.983 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.696 1.937 -6.424 1.00 0.00 H new ATOM 166 N GLN A 13 7.511 5.000 -2.725 1.00 0.00 N ATOM 167 CA GLN A 13 8.649 5.892 -2.705 1.00 0.00 C ATOM 168 C GLN A 13 9.837 5.286 -3.408 1.00 0.00 C ATOM 169 O GLN A 13 10.878 5.020 -2.809 1.00 0.00 O ATOM 170 CB GLN A 13 9.006 6.287 -1.296 1.00 0.00 C ATOM 171 CG GLN A 13 8.173 7.451 -0.776 1.00 0.00 C ATOM 172 CD GLN A 13 7.918 7.380 0.716 1.00 0.00 C ATOM 173 OE1 GLN A 13 8.835 7.155 1.506 1.00 0.00 O ATOM 174 NE2 GLN A 13 6.663 7.573 1.108 1.00 0.00 N ATOM 0 H GLN A 13 7.654 4.100 -2.268 1.00 0.00 H new ATOM 0 HA GLN A 13 8.365 6.794 -3.248 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.871 5.428 -0.638 1.00 0.00 H new ATOM 0 HB3 GLN A 13 10.061 6.556 -1.256 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.682 8.386 -1.007 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.218 7.470 -1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.935 7.757 0.417 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.427 7.538 2.100 1.00 0.00 H new ATOM 183 N GLU A 14 9.634 5.080 -4.689 1.00 0.00 N ATOM 184 CA GLU A 14 10.633 4.502 -5.580 1.00 0.00 C ATOM 185 C GLU A 14 11.911 4.169 -4.845 1.00 0.00 C ATOM 186 O GLU A 14 12.544 5.024 -4.227 1.00 0.00 O ATOM 187 CB GLU A 14 10.949 5.433 -6.743 1.00 0.00 C ATOM 188 CG GLU A 14 11.178 4.701 -8.058 1.00 0.00 C ATOM 189 CD GLU A 14 10.810 5.548 -9.261 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.415 6.626 -9.435 1.00 0.00 O ATOM 191 OE2 GLU A 14 9.917 5.132 -10.029 1.00 0.00 O ATOM 0 H GLU A 14 8.757 5.311 -5.156 1.00 0.00 H new ATOM 0 HA GLU A 14 10.202 3.580 -5.971 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.128 6.139 -6.867 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.837 6.016 -6.501 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.225 4.407 -8.130 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.589 3.784 -8.068 1.00 0.00 H new ATOM 198 N ASN A 15 12.272 2.915 -4.929 1.00 0.00 N ATOM 199 CA ASN A 15 13.464 2.409 -4.290 1.00 0.00 C ATOM 200 C ASN A 15 14.676 3.264 -4.607 1.00 0.00 C ATOM 201 O ASN A 15 15.275 3.132 -5.674 1.00 0.00 O ATOM 202 CB ASN A 15 13.721 0.981 -4.733 1.00 0.00 C ATOM 203 CG ASN A 15 13.990 0.058 -3.568 1.00 0.00 C ATOM 204 OD1 ASN A 15 15.078 -0.503 -3.438 1.00 0.00 O ATOM 205 ND2 ASN A 15 12.993 -0.102 -2.715 1.00 0.00 N ATOM 0 H ASN A 15 11.746 2.210 -5.445 1.00 0.00 H new ATOM 0 HA ASN A 15 13.301 2.440 -3.213 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.859 0.616 -5.291 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.573 0.962 -5.413 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.107 -0.712 -1.906 1.00 0.00 H new ATOM 0 HD22 ASN A 15 12.110 0.385 -2.866 1.00 0.00 H new ATOM 212 N PRO A 16 15.089 4.124 -3.668 1.00 0.00 N ATOM 213 CA PRO A 16 16.272 4.954 -3.852 1.00 0.00 C ATOM 214 C PRO A 16 17.521 4.096 -3.722 1.00 0.00 C ATOM 215 O PRO A 16 18.621 4.588 -3.471 1.00 0.00 O ATOM 216 CB PRO A 16 16.174 5.966 -2.711 1.00 0.00 C ATOM 217 CG PRO A 16 15.414 5.257 -1.641 1.00 0.00 C ATOM 218 CD PRO A 16 14.469 4.316 -2.343 1.00 0.00 C ATOM 0 HA PRO A 16 16.328 5.435 -4.829 1.00 0.00 H new ATOM 0 HB2 PRO A 16 17.162 6.267 -2.362 1.00 0.00 H new ATOM 0 HB3 PRO A 16 15.659 6.872 -3.029 1.00 0.00 H new ATOM 0 HG2 PRO A 16 16.089 4.710 -0.983 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.866 5.965 -1.019 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.371 3.372 -1.806 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.469 4.741 -2.426 1.00 0.00 H new ATOM 226 N PHE A 17 17.311 2.791 -3.882 1.00 0.00 N ATOM 227 CA PHE A 17 18.364 1.800 -3.776 1.00 0.00 C ATOM 228 C PHE A 17 18.531 1.038 -5.083 1.00 0.00 C ATOM 229 O PHE A 17 19.613 1.009 -5.669 1.00 0.00 O ATOM 230 CB PHE A 17 18.010 0.815 -2.664 1.00 0.00 C ATOM 231 CG PHE A 17 19.192 0.081 -2.115 1.00 0.00 C ATOM 232 CD1 PHE A 17 19.942 -0.757 -2.924 1.00 0.00 C ATOM 233 CD2 PHE A 17 19.551 0.232 -0.791 1.00 0.00 C ATOM 234 CE1 PHE A 17 21.035 -1.433 -2.415 1.00 0.00 C ATOM 235 CE2 PHE A 17 20.642 -0.440 -0.273 1.00 0.00 C ATOM 236 CZ PHE A 17 21.386 -1.274 -1.087 1.00 0.00 C ATOM 0 H PHE A 17 16.395 2.395 -4.091 1.00 0.00 H new ATOM 0 HA PHE A 17 19.301 2.310 -3.551 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.520 1.355 -1.854 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.289 0.092 -3.046 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.670 -0.883 -3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.973 0.883 -0.152 1.00 0.00 H new ATOM 0 HE1 PHE A 17 21.614 -2.084 -3.053 1.00 0.00 H new ATOM 0 HE2 PHE A 17 20.913 -0.314 0.765 1.00 0.00 H new ATOM 0 HZ PHE A 17 22.240 -1.800 -0.686 1.00 0.00 H new ATOM 246 N PHE A 18 17.447 0.408 -5.523 1.00 0.00 N ATOM 247 CA PHE A 18 17.460 -0.376 -6.750 1.00 0.00 C ATOM 248 C PHE A 18 17.323 0.516 -7.976 1.00 0.00 C ATOM 249 O PHE A 18 17.467 0.053 -9.108 1.00 0.00 O ATOM 250 CB PHE A 18 16.336 -1.411 -6.723 1.00 0.00 C ATOM 251 CG PHE A 18 16.111 -2.009 -5.364 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.098 -1.947 -4.396 1.00 0.00 C ATOM 253 CD2 PHE A 18 14.916 -2.633 -5.055 1.00 0.00 C ATOM 254 CE1 PHE A 18 16.898 -2.497 -3.145 1.00 0.00 C ATOM 255 CE2 PHE A 18 14.708 -3.185 -3.806 1.00 0.00 C ATOM 256 CZ PHE A 18 15.701 -3.117 -2.849 1.00 0.00 C ATOM 0 H PHE A 18 16.546 0.426 -5.045 1.00 0.00 H new ATOM 0 HA PHE A 18 18.419 -0.890 -6.813 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.412 -0.943 -7.064 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.569 -2.208 -7.429 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.036 -1.462 -4.622 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.136 -2.689 -5.800 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.677 -2.442 -2.399 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.770 -3.669 -3.578 1.00 0.00 H new ATOM 0 HZ PHE A 18 15.541 -3.548 -1.872 1.00 0.00 H new ATOM 266 N SER A 19 17.049 1.797 -7.750 1.00 0.00 N ATOM 267 CA SER A 19 16.903 2.740 -8.848 1.00 0.00 C ATOM 268 C SER A 19 18.104 2.661 -9.777 1.00 0.00 C ATOM 269 O SER A 19 19.211 3.071 -9.429 1.00 0.00 O ATOM 270 CB SER A 19 16.742 4.165 -8.329 1.00 0.00 C ATOM 271 OG SER A 19 15.431 4.386 -7.839 1.00 0.00 O ATOM 0 H SER A 19 16.925 2.202 -6.822 1.00 0.00 H new ATOM 0 HA SER A 19 16.004 2.472 -9.403 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.466 4.350 -7.535 1.00 0.00 H new ATOM 0 HB3 SER A 19 16.958 4.873 -9.129 1.00 0.00 H new ATOM 0 HG SER A 19 15.209 3.698 -7.177 1.00 0.00 H new ATOM 277 N GLN A 20 17.866 2.123 -10.957 1.00 0.00 N ATOM 278 CA GLN A 20 18.906 1.967 -11.963 1.00 0.00 C ATOM 279 C GLN A 20 18.369 2.354 -13.335 1.00 0.00 C ATOM 280 O GLN A 20 17.184 2.180 -13.614 1.00 0.00 O ATOM 281 CB GLN A 20 19.409 0.518 -11.975 1.00 0.00 C ATOM 282 CG GLN A 20 20.061 0.095 -13.283 1.00 0.00 C ATOM 283 CD GLN A 20 19.579 -1.258 -13.768 1.00 0.00 C ATOM 284 OE1 GLN A 20 18.800 -1.348 -14.717 1.00 0.00 O ATOM 285 NE2 GLN A 20 20.041 -2.321 -13.119 1.00 0.00 N ATOM 0 H GLN A 20 16.950 1.782 -11.248 1.00 0.00 H new ATOM 0 HA GLN A 20 19.740 2.625 -11.718 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.127 0.388 -11.165 1.00 0.00 H new ATOM 0 HB3 GLN A 20 18.571 -0.147 -11.768 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.853 0.845 -14.046 1.00 0.00 H new ATOM 0 HG3 GLN A 20 21.143 0.065 -13.152 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.685 -2.201 -12.337 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.751 -3.257 -13.402 1.00 0.00 H new ATOM 294 N PRO A 21 19.233 2.887 -14.210 1.00 0.00 N ATOM 295 CA PRO A 21 18.833 3.296 -15.557 1.00 0.00 C ATOM 296 C PRO A 21 18.002 2.223 -16.250 1.00 0.00 C ATOM 297 O PRO A 21 18.516 1.447 -17.056 1.00 0.00 O ATOM 298 CB PRO A 21 20.166 3.496 -16.273 1.00 0.00 C ATOM 299 CG PRO A 21 21.121 3.866 -15.190 1.00 0.00 C ATOM 300 CD PRO A 21 20.665 3.128 -13.958 1.00 0.00 C ATOM 0 HA PRO A 21 18.205 4.187 -15.553 1.00 0.00 H new ATOM 0 HB2 PRO A 21 20.481 2.587 -16.786 1.00 0.00 H new ATOM 0 HB3 PRO A 21 20.098 4.280 -17.027 1.00 0.00 H new ATOM 0 HG2 PRO A 21 22.140 3.586 -15.457 1.00 0.00 H new ATOM 0 HG3 PRO A 21 21.120 4.943 -15.021 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.211 2.194 -13.824 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.820 3.720 -13.056 1.00 0.00 H new ATOM 308 N GLY A 22 16.717 2.181 -15.919 1.00 0.00 N ATOM 309 CA GLY A 22 15.828 1.197 -16.505 1.00 0.00 C ATOM 310 C GLY A 22 15.075 0.406 -15.453 1.00 0.00 C ATOM 311 O GLY A 22 14.304 -0.496 -15.780 1.00 0.00 O ATOM 0 H GLY A 22 16.274 2.814 -15.253 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.115 1.698 -17.160 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.405 0.513 -17.127 1.00 0.00 H new ATOM 315 N ALA A 23 15.299 0.744 -14.185 1.00 0.00 N ATOM 316 CA ALA A 23 14.632 0.054 -13.088 1.00 0.00 C ATOM 317 C ALA A 23 14.660 0.874 -11.815 1.00 0.00 C ATOM 318 O ALA A 23 15.655 0.922 -11.092 1.00 0.00 O ATOM 319 CB ALA A 23 15.255 -1.315 -12.870 1.00 0.00 C ATOM 0 H ALA A 23 15.934 1.488 -13.895 1.00 0.00 H new ATOM 0 HA ALA A 23 13.585 -0.081 -13.361 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.747 -1.819 -12.048 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.154 -1.910 -13.778 1.00 0.00 H new ATOM 0 HB3 ALA A 23 16.311 -1.200 -12.628 1.00 0.00 H new ATOM 325 N PRO A 24 13.546 1.554 -11.565 1.00 0.00 N ATOM 326 CA PRO A 24 13.337 2.429 -10.438 1.00 0.00 C ATOM 327 C PRO A 24 12.379 1.847 -9.414 1.00 0.00 C ATOM 328 O PRO A 24 11.263 2.333 -9.239 1.00 0.00 O ATOM 329 CB PRO A 24 12.706 3.615 -11.153 1.00 0.00 C ATOM 330 CG PRO A 24 11.931 3.010 -12.299 1.00 0.00 C ATOM 331 CD PRO A 24 12.364 1.572 -12.411 1.00 0.00 C ATOM 0 HA PRO A 24 14.238 2.640 -9.861 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.051 4.176 -10.486 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.465 4.309 -11.513 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.858 3.077 -12.117 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.131 3.547 -13.226 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.596 0.884 -12.056 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.592 1.292 -13.439 1.00 0.00 H new ATOM 339 N ILE A 25 12.829 0.799 -8.756 1.00 0.00 N ATOM 340 CA ILE A 25 12.059 0.111 -7.756 1.00 0.00 C ATOM 341 C ILE A 25 11.285 1.037 -6.831 1.00 0.00 C ATOM 342 O ILE A 25 11.292 2.253 -7.005 1.00 0.00 O ATOM 343 CB ILE A 25 12.987 -0.796 -6.968 1.00 0.00 C ATOM 344 CG1 ILE A 25 13.494 -1.853 -7.919 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.231 -1.433 -5.825 1.00 0.00 C ATOM 346 CD1 ILE A 25 12.364 -2.444 -8.721 1.00 0.00 C ATOM 0 H ILE A 25 13.755 0.400 -8.908 1.00 0.00 H new ATOM 0 HA ILE A 25 11.297 -0.474 -8.271 1.00 0.00 H new ATOM 0 HB ILE A 25 13.820 -0.233 -6.546 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.233 -1.418 -8.591 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.998 -2.640 -7.358 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.901 -2.083 -5.263 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.843 -0.655 -5.167 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.402 -2.021 -6.220 1.00 0.00 H new ATOM 0 HD11 ILE A 25 12.756 -3.203 -9.398 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.639 -2.900 -8.047 1.00 0.00 H new ATOM 0 HD13 ILE A 25 11.878 -1.658 -9.299 1.00 0.00 H new ATOM 358 N LEU A 26 10.548 0.438 -5.892 1.00 0.00 N ATOM 359 CA LEU A 26 9.684 1.183 -4.993 1.00 0.00 C ATOM 360 C LEU A 26 9.573 0.589 -3.615 1.00 0.00 C ATOM 361 O LEU A 26 10.394 -0.211 -3.171 1.00 0.00 O ATOM 362 CB LEU A 26 8.316 1.175 -5.617 1.00 0.00 C ATOM 363 CG LEU A 26 8.339 0.638 -7.027 1.00 0.00 C ATOM 364 CD1 LEU A 26 6.960 0.229 -7.476 1.00 0.00 C ATOM 365 CD2 LEU A 26 8.933 1.655 -7.985 1.00 0.00 C ATOM 0 H LEU A 26 10.538 -0.571 -5.740 1.00 0.00 H new ATOM 0 HA LEU A 26 10.108 2.179 -4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.644 0.569 -5.009 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.914 2.188 -5.622 1.00 0.00 H new ATOM 0 HG LEU A 26 8.973 -0.249 -7.033 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.008 -0.154 -8.495 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.577 -0.548 -6.814 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.296 1.093 -7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.938 1.244 -8.995 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.334 2.565 -7.967 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.954 1.887 -7.682 1.00 0.00 H new ATOM 377 N GLN A 27 8.515 1.017 -2.960 1.00 0.00 N ATOM 378 CA GLN A 27 8.197 0.572 -1.613 1.00 0.00 C ATOM 379 C GLN A 27 7.224 1.539 -0.952 1.00 0.00 C ATOM 380 O GLN A 27 7.626 2.539 -0.357 1.00 0.00 O ATOM 381 CB GLN A 27 9.474 0.432 -0.786 1.00 0.00 C ATOM 382 CG GLN A 27 9.277 0.682 0.701 1.00 0.00 C ATOM 383 CD GLN A 27 10.483 0.276 1.526 1.00 0.00 C ATOM 384 OE1 GLN A 27 11.096 -0.763 1.281 1.00 0.00 O ATOM 385 NE2 GLN A 27 10.829 1.096 2.512 1.00 0.00 N ATOM 0 H GLN A 27 7.847 1.685 -3.345 1.00 0.00 H new ATOM 0 HA GLN A 27 7.719 -0.406 -1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.877 -0.571 -0.925 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.219 1.131 -1.166 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.070 1.740 0.863 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.403 0.129 1.046 1.00 0.00 H new ATOM 0 HE21 GLN A 27 10.292 1.947 2.680 1.00 0.00 H new ATOM 0 HE22 GLN A 27 11.631 0.875 3.102 1.00 0.00 H new ATOM 394 N CYS A 28 5.939 1.233 -1.074 1.00 0.00 N ATOM 395 CA CYS A 28 4.896 2.072 -0.505 1.00 0.00 C ATOM 396 C CYS A 28 5.246 2.455 0.927 1.00 0.00 C ATOM 397 O CYS A 28 5.074 1.658 1.850 1.00 0.00 O ATOM 398 CB CYS A 28 3.540 1.364 -0.534 1.00 0.00 C ATOM 399 SG CYS A 28 2.383 2.070 -1.751 1.00 0.00 S ATOM 0 H CYS A 28 5.595 0.407 -1.564 1.00 0.00 H new ATOM 0 HA CYS A 28 4.827 2.975 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.694 0.309 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.090 1.416 0.457 1.00 0.00 H new ATOM 892 N VAL A 61 -0.936 -2.540 1.176 1.00 0.00 N ATOM 893 CA VAL A 61 -0.125 -3.610 0.608 1.00 0.00 C ATOM 894 C VAL A 61 -0.194 -3.603 -0.916 1.00 0.00 C ATOM 895 O VAL A 61 -0.978 -4.344 -1.509 1.00 0.00 O ATOM 896 CB VAL A 61 -0.574 -4.988 1.130 1.00 0.00 C ATOM 897 CG1 VAL A 61 0.030 -5.260 2.498 1.00 0.00 C ATOM 898 CG2 VAL A 61 -2.093 -5.073 1.187 1.00 0.00 C ATOM 0 HA VAL A 61 0.904 -3.430 0.920 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.217 -5.751 0.438 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.297 -6.237 2.852 1.00 0.00 H new ATOM 0 HG12 VAL A 61 1.117 -5.246 2.425 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.297 -4.492 3.199 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.389 -6.054 1.558 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -2.476 -4.302 1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.503 -4.924 0.188 1.00 0.00 H new ATOM 908 N ALA A 62 0.633 -2.759 -1.539 1.00 0.00 N ATOM 909 CA ALA A 62 0.681 -2.640 -2.999 1.00 0.00 C ATOM 910 C ALA A 62 -0.399 -3.475 -3.670 1.00 0.00 C ATOM 911 O ALA A 62 -0.332 -4.704 -3.679 1.00 0.00 O ATOM 912 CB ALA A 62 2.049 -3.046 -3.522 1.00 0.00 C ATOM 0 H ALA A 62 1.283 -2.143 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 62 0.498 -1.594 -3.245 1.00 0.00 H new ATOM 0 HB1 ALA A 62 2.066 -2.951 -4.608 1.00 0.00 H new ATOM 0 HB2 ALA A 62 2.811 -2.398 -3.089 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.252 -4.080 -3.245 1.00 0.00 H new ATOM 918 N LYS A 63 -1.384 -2.802 -4.249 1.00 0.00 N ATOM 919 CA LYS A 63 -2.461 -3.484 -4.939 1.00 0.00 C ATOM 920 C LYS A 63 -1.880 -4.358 -6.028 1.00 0.00 C ATOM 921 O LYS A 63 -2.322 -5.485 -6.251 1.00 0.00 O ATOM 922 CB LYS A 63 -3.425 -2.476 -5.553 1.00 0.00 C ATOM 923 CG LYS A 63 -4.765 -3.085 -5.917 1.00 0.00 C ATOM 924 CD LYS A 63 -5.519 -2.230 -6.923 1.00 0.00 C ATOM 925 CE LYS A 63 -6.589 -1.386 -6.249 1.00 0.00 C ATOM 926 NZ LYS A 63 -7.902 -1.493 -6.944 1.00 0.00 N ATOM 0 H LYS A 63 -1.456 -1.785 -4.253 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.008 -4.097 -4.223 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.583 -1.658 -4.850 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -2.972 -2.046 -6.447 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.611 -4.082 -6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -5.367 -3.203 -5.016 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.818 -1.580 -7.447 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.980 -2.872 -7.674 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.701 -1.702 -5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.271 -0.343 -6.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.604 -0.903 -6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.802 -1.167 -7.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -8.218 -2.484 -6.938 1.00 0.00 H new ATOM 940 N SER A 64 -0.868 -3.821 -6.690 1.00 0.00 N ATOM 941 CA SER A 64 -0.187 -4.534 -7.751 1.00 0.00 C ATOM 942 C SER A 64 1.304 -4.255 -7.687 1.00 0.00 C ATOM 943 O SER A 64 1.760 -3.166 -8.023 1.00 0.00 O ATOM 944 CB SER A 64 -0.739 -4.142 -9.119 1.00 0.00 C ATOM 945 OG SER A 64 -2.152 -4.227 -9.145 1.00 0.00 O ATOM 0 H SER A 64 -0.500 -2.887 -6.507 1.00 0.00 H new ATOM 0 HA SER A 64 -0.359 -5.601 -7.612 1.00 0.00 H new ATOM 0 HB2 SER A 64 -0.429 -3.126 -9.361 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.319 -4.795 -9.884 1.00 0.00 H new ATOM 0 HG SER A 64 -2.479 -3.969 -10.032 1.00 0.00 H new ATOM 951 N TYR A 65 2.048 -5.246 -7.231 1.00 0.00 N ATOM 952 CA TYR A 65 3.493 -5.132 -7.085 1.00 0.00 C ATOM 953 C TYR A 65 4.228 -5.678 -8.291 1.00 0.00 C ATOM 954 O TYR A 65 3.679 -6.451 -9.077 1.00 0.00 O ATOM 955 CB TYR A 65 3.941 -5.910 -5.853 1.00 0.00 C ATOM 956 CG TYR A 65 3.054 -7.093 -5.541 1.00 0.00 C ATOM 957 CD1 TYR A 65 3.288 -8.334 -6.120 1.00 0.00 C ATOM 958 CD2 TYR A 65 1.980 -6.965 -4.672 1.00 0.00 C ATOM 959 CE1 TYR A 65 2.475 -9.415 -5.838 1.00 0.00 C ATOM 960 CE2 TYR A 65 1.163 -8.041 -4.385 1.00 0.00 C ATOM 961 CZ TYR A 65 1.414 -9.263 -4.971 1.00 0.00 C ATOM 962 OH TYR A 65 0.603 -10.336 -4.688 1.00 0.00 O ATOM 0 H TYR A 65 1.672 -6.152 -6.951 1.00 0.00 H new ATOM 0 HA TYR A 65 3.730 -4.073 -6.986 1.00 0.00 H new ATOM 0 HB2 TYR A 65 4.962 -6.260 -6.004 1.00 0.00 H new ATOM 0 HB3 TYR A 65 3.957 -5.239 -4.994 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.118 -8.456 -6.801 1.00 0.00 H new ATOM 0 HD2 TYR A 65 1.780 -6.008 -4.212 1.00 0.00 H new ATOM 0 HE1 TYR A 65 2.670 -10.374 -6.294 1.00 0.00 H new ATOM 0 HE2 TYR A 65 0.332 -7.925 -3.705 1.00 0.00 H new ATOM 0 HH TYR A 65 -0.096 -10.061 -4.059 1.00 0.00 H new ATOM 972 N ASN A 66 5.495 -5.312 -8.398 1.00 0.00 N ATOM 973 CA ASN A 66 6.339 -5.813 -9.474 1.00 0.00 C ATOM 974 C ASN A 66 7.624 -6.304 -8.861 1.00 0.00 C ATOM 975 O ASN A 66 8.697 -6.277 -9.463 1.00 0.00 O ATOM 976 CB ASN A 66 6.609 -4.746 -10.524 1.00 0.00 C ATOM 977 CG ASN A 66 6.266 -5.208 -11.928 1.00 0.00 C ATOM 978 OD1 ASN A 66 5.293 -4.749 -12.526 1.00 0.00 O ATOM 979 ND2 ASN A 66 7.071 -6.120 -12.461 1.00 0.00 N ATOM 0 H ASN A 66 5.962 -4.672 -7.756 1.00 0.00 H new ATOM 0 HA ASN A 66 5.829 -6.627 -9.989 1.00 0.00 H new ATOM 0 HB2 ASN A 66 6.029 -3.854 -10.287 1.00 0.00 H new ATOM 0 HB3 ASN A 66 7.661 -4.462 -10.486 1.00 0.00 H new ATOM 0 HD21 ASN A 66 6.894 -6.468 -13.403 1.00 0.00 H new ATOM 0 HD22 ASN A 66 7.866 -6.472 -11.928 1.00 0.00 H new ATOM 986 N ARG A 67 7.454 -6.739 -7.633 1.00 0.00 N ATOM 987 CA ARG A 67 8.523 -7.260 -6.798 1.00 0.00 C ATOM 988 C ARG A 67 9.818 -7.448 -7.572 1.00 0.00 C ATOM 989 O ARG A 67 9.842 -8.052 -8.645 1.00 0.00 O ATOM 990 CB ARG A 67 8.083 -8.578 -6.169 1.00 0.00 C ATOM 991 CG ARG A 67 8.447 -8.707 -4.702 1.00 0.00 C ATOM 992 CD ARG A 67 9.662 -9.599 -4.512 1.00 0.00 C ATOM 993 NE ARG A 67 9.325 -11.016 -4.616 1.00 0.00 N ATOM 994 CZ ARG A 67 9.486 -11.735 -5.723 1.00 0.00 C ATOM 995 NH1 ARG A 67 9.970 -11.171 -6.822 1.00 0.00 N ATOM 996 NH2 ARG A 67 9.166 -13.022 -5.731 1.00 0.00 N ATOM 0 H ARG A 67 6.545 -6.742 -7.171 1.00 0.00 H new ATOM 0 HA ARG A 67 8.724 -6.527 -6.016 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.003 -8.678 -6.276 1.00 0.00 H new ATOM 0 HB3 ARG A 67 8.536 -9.402 -6.720 1.00 0.00 H new ATOM 0 HG2 ARG A 67 8.649 -7.720 -4.287 1.00 0.00 H new ATOM 0 HG3 ARG A 67 7.602 -9.118 -4.150 1.00 0.00 H new ATOM 0 HD2 ARG A 67 10.415 -9.350 -5.260 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.106 -9.403 -3.536 1.00 0.00 H new ATOM 0 HE ARG A 67 8.944 -11.481 -3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 67 10.220 -10.182 -6.820 1.00 0.00 H new ATOM 0 HH12 ARG A 67 10.092 -11.726 -7.669 1.00 0.00 H new ATOM 0 HH21 ARG A 67 8.796 -13.461 -4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 67 9.290 -13.573 -6.580 1.00 0.00 H new ATOM 1010 N VAL A 68 10.892 -6.929 -7.001 1.00 0.00 N ATOM 1011 CA VAL A 68 12.214 -7.026 -7.602 1.00 0.00 C ATOM 1012 C VAL A 68 13.238 -7.387 -6.543 1.00 0.00 C ATOM 1013 O VAL A 68 14.330 -6.825 -6.494 1.00 0.00 O ATOM 1014 CB VAL A 68 12.631 -5.704 -8.281 1.00 0.00 C ATOM 1015 CG1 VAL A 68 11.514 -5.162 -9.165 1.00 0.00 C ATOM 1016 CG2 VAL A 68 13.031 -4.668 -7.238 1.00 0.00 C ATOM 0 H VAL A 68 10.874 -6.430 -6.111 1.00 0.00 H new ATOM 0 HA VAL A 68 12.172 -7.804 -8.364 1.00 0.00 H new ATOM 0 HB VAL A 68 13.493 -5.913 -8.915 1.00 0.00 H new ATOM 0 HG11 VAL A 68 11.837 -4.230 -9.630 1.00 0.00 H new ATOM 0 HG12 VAL A 68 11.277 -5.891 -9.940 1.00 0.00 H new ATOM 0 HG13 VAL A 68 10.628 -4.976 -8.558 1.00 0.00 H new ATOM 0 HG21 VAL A 68 13.322 -3.743 -7.737 1.00 0.00 H new ATOM 0 HG22 VAL A 68 12.187 -4.474 -6.576 1.00 0.00 H new ATOM 0 HG23 VAL A 68 13.871 -5.045 -6.654 1.00 0.00 H new ATOM 1026 N THR A 69 12.855 -8.321 -5.689 1.00 0.00 N ATOM 1027 CA THR A 69 13.701 -8.774 -4.595 1.00 0.00 C ATOM 1028 C THR A 69 15.171 -8.480 -4.852 1.00 0.00 C ATOM 1029 O THR A 69 15.764 -8.982 -5.807 1.00 0.00 O ATOM 1030 CB THR A 69 13.518 -10.268 -4.340 1.00 0.00 C ATOM 1031 OG1 THR A 69 12.179 -10.559 -3.977 1.00 0.00 O ATOM 1032 CG2 THR A 69 14.420 -10.783 -3.239 1.00 0.00 C ATOM 0 H THR A 69 11.949 -8.787 -5.733 1.00 0.00 H new ATOM 0 HA THR A 69 13.390 -8.218 -3.711 1.00 0.00 H new ATOM 0 HB THR A 69 13.780 -10.764 -5.275 1.00 0.00 H new ATOM 0 HG1 THR A 69 12.084 -11.522 -3.820 1.00 0.00 H new ATOM 0 HG21 THR A 69 14.250 -11.850 -3.098 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.461 -10.615 -3.513 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.199 -10.255 -2.311 1.00 0.00 H new ATOM 1040 N VAL A 70 15.751 -7.671 -3.978 1.00 0.00 N ATOM 1041 CA VAL A 70 17.161 -7.305 -4.079 1.00 0.00 C ATOM 1042 C VAL A 70 17.873 -7.483 -2.752 1.00 0.00 C ATOM 1043 O VAL A 70 17.345 -8.083 -1.816 1.00 0.00 O ATOM 1044 CB VAL A 70 17.356 -5.848 -4.528 1.00 0.00 C ATOM 1045 CG1 VAL A 70 18.583 -5.723 -5.418 1.00 0.00 C ATOM 1046 CG2 VAL A 70 16.123 -5.336 -5.246 1.00 0.00 C ATOM 0 H VAL A 70 15.265 -7.252 -3.185 1.00 0.00 H new ATOM 0 HA VAL A 70 17.586 -7.972 -4.829 1.00 0.00 H new ATOM 0 HB VAL A 70 17.511 -5.236 -3.639 1.00 0.00 H new ATOM 0 HG11 VAL A 70 18.705 -4.685 -5.726 1.00 0.00 H new ATOM 0 HG12 VAL A 70 19.467 -6.044 -4.867 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.458 -6.351 -6.300 1.00 0.00 H new ATOM 0 HG21 VAL A 70 16.284 -4.303 -5.554 1.00 0.00 H new ATOM 0 HG22 VAL A 70 15.932 -5.952 -6.125 1.00 0.00 H new ATOM 0 HG23 VAL A 70 15.265 -5.385 -4.576 1.00 0.00 H new ATOM 1056 N MET A 71 19.082 -6.953 -2.692 1.00 0.00 N ATOM 1057 CA MET A 71 19.902 -7.037 -1.498 1.00 0.00 C ATOM 1058 C MET A 71 20.005 -8.470 -1.018 1.00 0.00 C ATOM 1059 O MET A 71 20.318 -9.380 -1.787 1.00 0.00 O ATOM 1060 CB MET A 71 19.327 -6.174 -0.376 1.00 0.00 C ATOM 1061 CG MET A 71 18.916 -4.795 -0.822 1.00 0.00 C ATOM 1062 SD MET A 71 19.452 -3.509 0.324 1.00 0.00 S ATOM 1063 CE MET A 71 18.224 -2.242 0.017 1.00 0.00 C ATOM 0 H MET A 71 19.521 -6.455 -3.466 1.00 0.00 H new ATOM 0 HA MET A 71 20.895 -6.670 -1.758 1.00 0.00 H new ATOM 0 HB2 MET A 71 18.462 -6.680 0.053 1.00 0.00 H new ATOM 0 HB3 MET A 71 20.069 -6.083 0.417 1.00 0.00 H new ATOM 0 HG2 MET A 71 19.335 -4.596 -1.808 1.00 0.00 H new ATOM 0 HG3 MET A 71 17.831 -4.758 -0.923 1.00 0.00 H new ATOM 0 HE1 MET A 71 18.216 -1.534 0.846 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.467 -1.716 -0.907 1.00 0.00 H new ATOM 0 HE3 MET A 71 17.241 -2.703 -0.075 1.00 0.00 H new ATOM 1073 N GLY A 72 19.734 -8.659 0.262 1.00 0.00 N ATOM 1074 CA GLY A 72 19.790 -9.971 0.843 1.00 0.00 C ATOM 1075 C GLY A 72 18.462 -10.697 0.756 1.00 0.00 C ATOM 1076 O GLY A 72 18.249 -11.701 1.437 1.00 0.00 O ATOM 0 H GLY A 72 19.474 -7.916 0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 72 20.556 -10.558 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 72 20.090 -9.891 1.888 1.00 0.00 H new ATOM 1080 N GLY A 73 17.565 -10.187 -0.085 1.00 0.00 N ATOM 1081 CA GLY A 73 16.261 -10.802 -0.244 1.00 0.00 C ATOM 1082 C GLY A 73 15.126 -9.817 -0.040 1.00 0.00 C ATOM 1083 O GLY A 73 14.005 -10.211 0.282 1.00 0.00 O ATOM 0 H GLY A 73 17.720 -9.358 -0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 73 16.187 -11.236 -1.241 1.00 0.00 H new ATOM 0 HA3 GLY A 73 16.160 -11.621 0.468 1.00 0.00 H new ATOM 1087 N PHE A 74 15.413 -8.532 -0.235 1.00 0.00 N ATOM 1088 CA PHE A 74 14.403 -7.490 -0.076 1.00 0.00 C ATOM 1089 C PHE A 74 13.218 -7.756 -0.993 1.00 0.00 C ATOM 1090 O PHE A 74 13.286 -8.617 -1.868 1.00 0.00 O ATOM 1091 CB PHE A 74 14.996 -6.115 -0.392 1.00 0.00 C ATOM 1092 CG PHE A 74 15.757 -5.507 0.749 1.00 0.00 C ATOM 1093 CD1 PHE A 74 16.706 -6.244 1.436 1.00 0.00 C ATOM 1094 CD2 PHE A 74 15.526 -4.195 1.131 1.00 0.00 C ATOM 1095 CE1 PHE A 74 17.411 -5.685 2.484 1.00 0.00 C ATOM 1096 CE2 PHE A 74 16.227 -3.631 2.179 1.00 0.00 C ATOM 1097 CZ PHE A 74 17.172 -4.377 2.857 1.00 0.00 C ATOM 0 H PHE A 74 16.335 -8.188 -0.503 1.00 0.00 H new ATOM 0 HA PHE A 74 14.064 -7.501 0.960 1.00 0.00 H new ATOM 0 HB2 PHE A 74 15.659 -6.205 -1.252 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.190 -5.440 -0.680 1.00 0.00 H new ATOM 0 HD1 PHE A 74 16.897 -7.268 1.149 1.00 0.00 H new ATOM 0 HD2 PHE A 74 14.790 -3.607 0.603 1.00 0.00 H new ATOM 0 HE1 PHE A 74 18.149 -6.271 3.012 1.00 0.00 H new ATOM 0 HE2 PHE A 74 16.037 -2.608 2.468 1.00 0.00 H new ATOM 0 HZ PHE A 74 17.722 -3.938 3.676 1.00 0.00 H new ATOM 1107 N LYS A 75 12.137 -7.010 -0.793 1.00 0.00 N ATOM 1108 CA LYS A 75 10.942 -7.168 -1.613 1.00 0.00 C ATOM 1109 C LYS A 75 10.158 -5.860 -1.703 1.00 0.00 C ATOM 1110 O LYS A 75 9.294 -5.585 -0.870 1.00 0.00 O ATOM 1111 CB LYS A 75 10.039 -8.270 -1.050 1.00 0.00 C ATOM 1112 CG LYS A 75 10.746 -9.595 -0.810 1.00 0.00 C ATOM 1113 CD LYS A 75 9.961 -10.762 -1.391 1.00 0.00 C ATOM 1114 CE LYS A 75 9.013 -11.368 -0.367 1.00 0.00 C ATOM 1115 NZ LYS A 75 8.224 -12.495 -0.939 1.00 0.00 N ATOM 0 H LYS A 75 12.064 -6.292 -0.072 1.00 0.00 H new ATOM 0 HA LYS A 75 11.267 -7.450 -2.614 1.00 0.00 H new ATOM 0 HB2 LYS A 75 9.608 -7.926 -0.110 1.00 0.00 H new ATOM 0 HB3 LYS A 75 9.211 -8.433 -1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 75 11.739 -9.565 -1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 75 10.884 -9.746 0.261 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.393 -10.423 -2.257 1.00 0.00 H new ATOM 0 HD3 LYS A 75 10.653 -11.527 -1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 75 9.584 -11.723 0.491 1.00 0.00 H new ATOM 0 HE3 LYS A 75 8.334 -10.598 -0.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 7.590 -12.880 -0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 7.659 -12.151 -1.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 8.871 -13.241 -1.265 1.00 0.00 H new ATOM 1129 N VAL A 76 10.451 -5.065 -2.728 1.00 0.00 N ATOM 1130 CA VAL A 76 9.755 -3.794 -2.937 1.00 0.00 C ATOM 1131 C VAL A 76 8.479 -4.024 -3.667 1.00 0.00 C ATOM 1132 O VAL A 76 7.832 -3.084 -4.130 1.00 0.00 O ATOM 1133 CB VAL A 76 10.594 -2.826 -3.789 1.00 0.00 C ATOM 1134 CG1 VAL A 76 11.836 -2.398 -3.021 1.00 0.00 C ATOM 1135 CG2 VAL A 76 10.962 -3.556 -5.072 1.00 0.00 C ATOM 0 H VAL A 76 11.164 -5.275 -3.427 1.00 0.00 H new ATOM 0 HA VAL A 76 9.577 -3.364 -1.951 1.00 0.00 H new ATOM 0 HB VAL A 76 10.034 -1.921 -4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 76 12.424 -1.713 -3.632 1.00 0.00 H new ATOM 0 HG12 VAL A 76 11.539 -1.898 -2.099 1.00 0.00 H new ATOM 0 HG13 VAL A 76 12.436 -3.276 -2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.559 -2.900 -5.705 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.537 -4.450 -4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 76 10.053 -3.842 -5.601 1.00 0.00 H new ATOM 1145 N GLU A 77 8.144 -5.282 -3.791 1.00 0.00 N ATOM 1146 CA GLU A 77 6.950 -5.664 -4.520 1.00 0.00 C ATOM 1147 C GLU A 77 6.732 -4.588 -5.560 1.00 0.00 C ATOM 1148 O GLU A 77 5.623 -4.102 -5.766 1.00 0.00 O ATOM 1149 CB GLU A 77 5.761 -5.759 -3.564 1.00 0.00 C ATOM 1150 CG GLU A 77 5.028 -7.083 -3.631 1.00 0.00 C ATOM 1151 CD GLU A 77 5.538 -8.086 -2.614 1.00 0.00 C ATOM 1152 OE1 GLU A 77 6.011 -7.655 -1.541 1.00 0.00 O ATOM 1153 OE2 GLU A 77 5.464 -9.302 -2.890 1.00 0.00 O ATOM 0 H GLU A 77 8.675 -6.061 -3.401 1.00 0.00 H new ATOM 0 HA GLU A 77 7.056 -6.641 -4.991 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.113 -5.600 -2.545 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.061 -4.955 -3.789 1.00 0.00 H new ATOM 0 HG2 GLU A 77 3.964 -6.913 -3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.133 -7.501 -4.632 1.00 0.00 H new ATOM 1160 N ASN A 78 7.860 -4.177 -6.142 1.00 0.00 N ATOM 1161 CA ASN A 78 7.908 -3.085 -7.091 1.00 0.00 C ATOM 1162 C ASN A 78 6.503 -2.589 -7.342 1.00 0.00 C ATOM 1163 O ASN A 78 5.893 -2.845 -8.379 1.00 0.00 O ATOM 1164 CB ASN A 78 8.609 -3.449 -8.384 1.00 0.00 C ATOM 1165 CG ASN A 78 8.927 -2.186 -9.137 1.00 0.00 C ATOM 1166 OD1 ASN A 78 9.583 -1.290 -8.611 1.00 0.00 O ATOM 1167 ND2 ASN A 78 8.470 -2.103 -10.363 1.00 0.00 N ATOM 0 H ASN A 78 8.769 -4.602 -5.960 1.00 0.00 H new ATOM 0 HA ASN A 78 8.508 -2.286 -6.655 1.00 0.00 H new ATOM 0 HB2 ASN A 78 9.524 -4.003 -8.174 1.00 0.00 H new ATOM 0 HB3 ASN A 78 7.974 -4.098 -8.987 1.00 0.00 H new ATOM 0 HD21 ASN A 78 8.655 -1.269 -10.921 1.00 0.00 H new ATOM 0 HD22 ASN A 78 7.930 -2.872 -10.759 1.00 0.00 H new ATOM 1172 N HIS A 79 5.991 -1.938 -6.319 1.00 0.00 N ATOM 1173 CA HIS A 79 4.634 -1.437 -6.295 1.00 0.00 C ATOM 1174 C HIS A 79 4.190 -0.738 -7.560 1.00 0.00 C ATOM 1175 O HIS A 79 4.713 0.294 -7.966 1.00 0.00 O ATOM 1176 CB HIS A 79 4.445 -0.535 -5.091 1.00 0.00 C ATOM 1177 CG HIS A 79 4.677 -1.284 -3.838 1.00 0.00 C ATOM 1178 ND1 HIS A 79 4.609 -0.747 -2.583 1.00 0.00 N ATOM 1179 CD2 HIS A 79 5.016 -2.577 -3.685 1.00 0.00 C ATOM 1180 CE1 HIS A 79 4.915 -1.718 -1.710 1.00 0.00 C ATOM 1181 NE2 HIS A 79 5.168 -2.854 -2.331 1.00 0.00 N ATOM 0 H HIS A 79 6.515 -1.739 -5.467 1.00 0.00 H new ATOM 0 HA HIS A 79 3.992 -2.315 -6.222 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.133 0.308 -5.150 1.00 0.00 H new ATOM 0 HB3 HIS A 79 3.436 -0.123 -5.093 1.00 0.00 H new ATOM 0 HD2 HIS A 79 5.149 -3.288 -4.487 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.950 -1.587 -0.639 1.00 0.00 H new ATOM 0 HE2 HIS A 79 5.421 -3.747 -1.908 1.00 0.00 H new ATOM 1189 N THR A 80 3.164 -1.305 -8.139 1.00 0.00 N ATOM 1190 CA THR A 80 2.549 -0.747 -9.330 1.00 0.00 C ATOM 1191 C THR A 80 1.200 -0.161 -8.944 1.00 0.00 C ATOM 1192 O THR A 80 0.612 0.637 -9.675 1.00 0.00 O ATOM 1193 CB THR A 80 2.397 -1.815 -10.404 1.00 0.00 C ATOM 1194 OG1 THR A 80 1.114 -2.411 -10.352 1.00 0.00 O ATOM 1195 CG2 THR A 80 3.426 -2.907 -10.270 1.00 0.00 C ATOM 0 H THR A 80 2.727 -2.164 -7.805 1.00 0.00 H new ATOM 0 HA THR A 80 3.181 0.039 -9.744 1.00 0.00 H new ATOM 0 HB THR A 80 2.538 -1.306 -11.357 1.00 0.00 H new ATOM 0 HG1 THR A 80 1.041 -3.092 -11.052 1.00 0.00 H new ATOM 0 HG21 THR A 80 3.277 -3.646 -11.058 1.00 0.00 H new ATOM 0 HG22 THR A 80 4.425 -2.479 -10.358 1.00 0.00 H new ATOM 0 HG23 THR A 80 3.322 -3.388 -9.297 1.00 0.00 H new ATOM 1203 N ALA A 81 0.733 -0.562 -7.762 1.00 0.00 N ATOM 1204 CA ALA A 81 -0.529 -0.085 -7.220 1.00 0.00 C ATOM 1205 C ALA A 81 -0.546 -0.288 -5.710 1.00 0.00 C ATOM 1206 O ALA A 81 0.029 -1.250 -5.207 1.00 0.00 O ATOM 1207 CB ALA A 81 -1.697 -0.807 -7.874 1.00 0.00 C ATOM 0 H ALA A 81 1.220 -1.224 -7.159 1.00 0.00 H new ATOM 0 HA ALA A 81 -0.630 0.979 -7.434 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.633 -0.437 -7.456 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -1.682 -0.624 -8.948 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -1.614 -1.878 -7.687 1.00 0.00 H new ATOM 1213 N CYS A 82 -1.189 0.621 -4.987 1.00 0.00 N ATOM 1214 CA CYS A 82 -1.255 0.520 -3.532 1.00 0.00 C ATOM 1215 C CYS A 82 -2.692 0.650 -3.041 1.00 0.00 C ATOM 1216 O CYS A 82 -3.526 1.280 -3.691 1.00 0.00 O ATOM 1217 CB CYS A 82 -0.384 1.596 -2.882 1.00 0.00 C ATOM 1218 SG CYS A 82 0.686 0.979 -1.541 1.00 0.00 S ATOM 0 H CYS A 82 -1.669 1.431 -5.379 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.879 -0.463 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.241 2.055 -3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.029 2.380 -2.486 1.00 0.00 H new ATOM 1223 N HIS A 83 -2.977 0.051 -1.889 1.00 0.00 N ATOM 1224 CA HIS A 83 -4.315 0.105 -1.315 1.00 0.00 C ATOM 1225 C HIS A 83 -4.288 -0.183 0.183 1.00 0.00 C ATOM 1226 O HIS A 83 -3.991 -1.300 0.606 1.00 0.00 O ATOM 1227 CB HIS A 83 -5.234 -0.892 -2.018 1.00 0.00 C ATOM 1228 CG HIS A 83 -4.899 -2.321 -1.725 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -5.791 -3.200 -1.149 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -3.760 -3.024 -1.930 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -5.215 -4.381 -1.010 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -3.984 -4.300 -1.476 1.00 0.00 N ATOM 0 H HIS A 83 -2.301 -0.476 -1.337 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.699 1.114 -1.462 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -6.264 -0.699 -1.717 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -5.180 -0.728 -3.094 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -6.747 -2.974 -0.873 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -2.846 -2.651 -2.369 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -5.674 -5.262 -0.587 1.00 0.00 H new