USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 300 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 39 HIS : no HD1:sc= -2.1! K(o=-2.1!,f=-0.53) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 26 GLN : amide:sc= -1.23 K(o=-3.5,f=-8.7!) USER MOD Set 2.2: A 34 MET CE :methyl -165:sc= -2.26 (180deg=-0.445) USER MOD Set 3.1: A 15 THR OG1 : rot -74:sc= 0.815 USER MOD Set 3.2: A 18 GLN : amide:sc= 1.07 X(o=1.9,f=1.9) USER MOD Single : A 16 GLN : amide:sc= -0.249 K(o=-0.25,f=-2.6!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= 0.244 (180deg=0.221) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 29 THR OG1 : rot -75:sc= 1.32 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.607 X(o=-0.61,f=-0.6) USER MOD Single : A 37 CYS SG : rot -71:sc= -1.86 USER MOD Single : A 43 GLN : amide:sc= -0.259 K(o=-0.26,f=-1.8!) USER MOD Single : A 44 HIS : no HD1:sc= -5.29! C(o=-5.3!,f=-5.8!) USER MOD Single : A 45 ASN : amide:sc= -0.158 K(o=-0.16,f=-1.4!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 53 GLN : amide:sc= -0.425 X(o=-0.43,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.033 8.640 8.113 1.00 0.00 N ATOM 176 CA THR A 15 6.766 8.296 9.320 1.00 0.00 C ATOM 177 C THR A 15 7.378 6.900 9.192 1.00 0.00 C ATOM 178 O THR A 15 6.821 6.033 8.520 1.00 0.00 O ATOM 179 CB THR A 15 5.814 8.437 10.509 1.00 0.00 C ATOM 180 OG1 THR A 15 4.640 7.742 10.097 1.00 0.00 O ATOM 181 CG2 THR A 15 5.341 9.878 10.713 1.00 0.00 C ATOM 0 HA THR A 15 7.607 8.971 9.478 1.00 0.00 H new ATOM 0 HB THR A 15 6.309 8.086 11.414 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.154 8.282 9.439 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.668 9.922 11.569 1.00 0.00 H new ATOM 0 HG22 THR A 15 6.202 10.521 10.895 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.816 10.218 9.821 1.00 0.00 H new ATOM 189 N GLN A 16 8.515 6.724 9.849 1.00 0.00 N ATOM 190 CA GLN A 16 9.208 5.448 9.818 1.00 0.00 C ATOM 191 C GLN A 16 8.203 4.296 9.886 1.00 0.00 C ATOM 192 O GLN A 16 8.148 3.462 8.984 1.00 0.00 O ATOM 193 CB GLN A 16 10.230 5.351 10.952 1.00 0.00 C ATOM 194 CG GLN A 16 11.659 5.347 10.404 1.00 0.00 C ATOM 195 CD GLN A 16 12.172 3.918 10.220 1.00 0.00 C ATOM 196 OE1 GLN A 16 11.569 2.953 10.661 1.00 0.00 O ATOM 197 NE2 GLN A 16 13.315 3.836 9.545 1.00 0.00 N ATOM 0 H GLN A 16 8.974 7.445 10.406 1.00 0.00 H new ATOM 0 HA GLN A 16 9.752 5.375 8.876 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.101 6.190 11.635 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.055 4.442 11.527 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.688 5.873 9.450 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.315 5.888 11.086 1.00 0.00 H new ATOM 0 HE21 GLN A 16 13.768 4.684 9.204 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.739 2.925 9.369 1.00 0.00 H new ATOM 206 N GLU A 17 7.433 4.288 10.964 1.00 0.00 N ATOM 207 CA GLU A 17 6.432 3.253 11.161 1.00 0.00 C ATOM 208 C GLU A 17 5.624 3.045 9.879 1.00 0.00 C ATOM 209 O GLU A 17 5.719 1.995 9.245 1.00 0.00 O ATOM 210 CB GLU A 17 5.515 3.594 12.338 1.00 0.00 C ATOM 211 CG GLU A 17 6.297 3.617 13.653 1.00 0.00 C ATOM 212 CD GLU A 17 5.350 3.573 14.854 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.925 2.450 15.201 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.073 4.664 15.398 1.00 0.00 O ATOM 0 H GLU A 17 7.482 4.982 11.710 1.00 0.00 H new ATOM 0 HA GLU A 17 6.944 2.321 11.400 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.049 4.565 12.171 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.711 2.861 12.402 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.978 2.766 13.691 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.909 4.518 13.701 1.00 0.00 H new ATOM 221 N GLN A 18 4.847 4.061 9.536 1.00 0.00 N ATOM 222 CA GLN A 18 4.022 4.002 8.341 1.00 0.00 C ATOM 223 C GLN A 18 4.787 3.325 7.201 1.00 0.00 C ATOM 224 O GLN A 18 4.381 2.269 6.718 1.00 0.00 O ATOM 225 CB GLN A 18 3.551 5.399 7.930 1.00 0.00 C ATOM 226 CG GLN A 18 2.449 5.902 8.865 1.00 0.00 C ATOM 227 CD GLN A 18 1.878 7.233 8.372 1.00 0.00 C ATOM 228 OE1 GLN A 18 2.422 8.299 8.611 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.753 7.113 7.673 1.00 0.00 N ATOM 0 H GLN A 18 4.771 4.930 10.064 1.00 0.00 H new ATOM 0 HA GLN A 18 3.137 3.406 8.564 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.393 6.091 7.949 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.181 5.375 6.905 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.652 5.161 8.926 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.849 6.024 9.872 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.350 6.190 7.509 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.293 7.944 7.301 1.00 0.00 H new ATOM 238 N THR A 19 5.880 3.960 6.805 1.00 0.00 N ATOM 239 CA THR A 19 6.705 3.432 5.732 1.00 0.00 C ATOM 240 C THR A 19 6.851 1.915 5.868 1.00 0.00 C ATOM 241 O THR A 19 6.519 1.171 4.947 1.00 0.00 O ATOM 242 CB THR A 19 8.042 4.176 5.754 1.00 0.00 C ATOM 243 OG1 THR A 19 7.730 5.466 5.234 1.00 0.00 O ATOM 244 CG2 THR A 19 9.047 3.603 4.752 1.00 0.00 C ATOM 0 H THR A 19 6.214 4.836 7.208 1.00 0.00 H new ATOM 0 HA THR A 19 6.241 3.596 4.759 1.00 0.00 H new ATOM 0 HB THR A 19 8.465 4.133 6.758 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.541 6.016 5.215 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.978 4.167 4.808 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.241 2.557 4.989 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.638 3.677 3.744 1.00 0.00 H new ATOM 252 N GLU A 20 7.347 1.503 7.025 1.00 0.00 N ATOM 253 CA GLU A 20 7.541 0.088 7.294 1.00 0.00 C ATOM 254 C GLU A 20 6.302 -0.706 6.878 1.00 0.00 C ATOM 255 O GLU A 20 6.390 -1.616 6.055 1.00 0.00 O ATOM 256 CB GLU A 20 7.875 -0.149 8.768 1.00 0.00 C ATOM 257 CG GLU A 20 9.223 -0.858 8.918 1.00 0.00 C ATOM 258 CD GLU A 20 9.479 -1.247 10.376 1.00 0.00 C ATOM 259 OE1 GLU A 20 9.355 -0.346 11.234 1.00 0.00 O ATOM 260 OE2 GLU A 20 9.792 -2.436 10.599 1.00 0.00 O ATOM 0 H GLU A 20 7.620 2.124 7.787 1.00 0.00 H new ATOM 0 HA GLU A 20 8.388 -0.262 6.703 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.901 0.804 9.297 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.091 -0.749 9.230 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.241 -1.750 8.292 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.022 -0.206 8.566 1.00 0.00 H new ATOM 267 N LYS A 21 5.174 -0.333 7.466 1.00 0.00 N ATOM 268 CA LYS A 21 3.918 -1.000 7.167 1.00 0.00 C ATOM 269 C LYS A 21 3.798 -1.196 5.654 1.00 0.00 C ATOM 270 O LYS A 21 3.473 -2.288 5.191 1.00 0.00 O ATOM 271 CB LYS A 21 2.746 -0.234 7.783 1.00 0.00 C ATOM 272 CG LYS A 21 2.205 -0.959 9.017 1.00 0.00 C ATOM 273 CD LYS A 21 0.751 -0.569 9.289 1.00 0.00 C ATOM 274 CE LYS A 21 0.124 -1.488 10.340 1.00 0.00 C ATOM 275 NZ LYS A 21 -1.097 -2.130 9.804 1.00 0.00 N ATOM 0 H LYS A 21 5.104 0.422 8.148 1.00 0.00 H new ATOM 0 HA LYS A 21 3.895 -1.991 7.620 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.068 0.770 8.059 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.952 -0.123 7.045 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.275 -2.037 8.870 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.819 -0.716 9.884 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.706 0.465 9.631 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.177 -0.624 8.364 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.842 -2.251 10.639 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.122 -0.914 11.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.566 -2.669 10.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.745 -1.399 9.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.839 -2.773 9.028 1.00 0.00 H new ATOM 289 N LEU A 22 4.067 -0.122 4.927 1.00 0.00 N ATOM 290 CA LEU A 22 3.993 -0.162 3.476 1.00 0.00 C ATOM 291 C LEU A 22 4.802 -1.355 2.962 1.00 0.00 C ATOM 292 O LEU A 22 4.269 -2.216 2.264 1.00 0.00 O ATOM 293 CB LEU A 22 4.426 1.178 2.880 1.00 0.00 C ATOM 294 CG LEU A 22 3.517 1.754 1.792 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.245 2.828 0.981 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.958 0.643 0.901 1.00 0.00 C ATOM 0 H LEU A 22 4.337 0.782 5.315 1.00 0.00 H new ATOM 0 HA LEU A 22 2.963 -0.310 3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.498 1.906 3.688 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.427 1.062 2.465 1.00 0.00 H new ATOM 0 HG LEU A 22 2.668 2.237 2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.577 3.221 0.215 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.553 3.637 1.643 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.124 2.392 0.507 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.315 1.079 0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.781 0.111 0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.379 -0.053 1.508 1.00 0.00 H new ATOM 308 N LEU A 23 6.075 -1.366 3.326 1.00 0.00 N ATOM 309 CA LEU A 23 6.963 -2.439 2.910 1.00 0.00 C ATOM 310 C LEU A 23 6.245 -3.780 3.069 1.00 0.00 C ATOM 311 O LEU A 23 6.146 -4.552 2.117 1.00 0.00 O ATOM 312 CB LEU A 23 8.291 -2.359 3.666 1.00 0.00 C ATOM 313 CG LEU A 23 8.831 -0.951 3.926 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.278 -1.002 4.422 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.682 -0.069 2.685 1.00 0.00 C ATOM 0 H LEU A 23 6.514 -0.649 3.904 1.00 0.00 H new ATOM 0 HA LEU A 23 7.217 -2.336 1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.171 -2.864 4.625 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.040 -2.916 3.104 1.00 0.00 H new ATOM 0 HG LEU A 23 8.235 -0.497 4.717 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.638 0.012 4.599 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.325 -1.571 5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.904 -1.483 3.670 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.073 0.926 2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.238 -0.509 1.857 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.628 0.005 2.416 1.00 0.00 H new ATOM 327 N GLN A 24 5.761 -4.017 4.280 1.00 0.00 N ATOM 328 CA GLN A 24 5.055 -5.251 4.576 1.00 0.00 C ATOM 329 C GLN A 24 3.977 -5.512 3.522 1.00 0.00 C ATOM 330 O GLN A 24 4.082 -6.456 2.741 1.00 0.00 O ATOM 331 CB GLN A 24 4.451 -5.215 5.981 1.00 0.00 C ATOM 332 CG GLN A 24 5.297 -6.027 6.963 1.00 0.00 C ATOM 333 CD GLN A 24 4.430 -6.614 8.079 1.00 0.00 C ATOM 334 OE1 GLN A 24 4.043 -7.771 8.055 1.00 0.00 O ATOM 335 NE2 GLN A 24 4.148 -5.755 9.054 1.00 0.00 N ATOM 0 H GLN A 24 5.844 -3.374 5.068 1.00 0.00 H new ATOM 0 HA GLN A 24 5.771 -6.072 4.546 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.380 -4.183 6.324 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.436 -5.612 5.955 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.806 -6.831 6.432 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.070 -5.391 7.395 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.504 -4.800 9.011 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.575 -6.051 9.844 1.00 0.00 H new ATOM 344 N PHE A 25 2.964 -4.658 3.535 1.00 0.00 N ATOM 345 CA PHE A 25 1.867 -4.783 2.590 1.00 0.00 C ATOM 346 C PHE A 25 2.384 -5.134 1.193 1.00 0.00 C ATOM 347 O PHE A 25 2.036 -6.178 0.643 1.00 0.00 O ATOM 348 CB PHE A 25 1.166 -3.424 2.535 1.00 0.00 C ATOM 349 CG PHE A 25 -0.124 -3.422 1.713 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.138 -4.270 2.036 1.00 0.00 C ATOM 351 CD2 PHE A 25 -0.257 -2.573 0.659 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.335 -4.268 1.273 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.455 -2.571 -0.104 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.469 -3.419 0.219 1.00 0.00 C ATOM 0 H PHE A 25 2.880 -3.877 4.185 1.00 0.00 H new ATOM 0 HA PHE A 25 1.191 -5.577 2.908 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.938 -3.103 3.551 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.853 -2.689 2.116 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.032 -4.945 2.873 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.548 -1.900 0.402 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.140 -4.941 1.530 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.561 -1.896 -0.941 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.380 -3.418 -0.361 1.00 0.00 H new ATOM 364 N GLN A 26 3.206 -4.242 0.660 1.00 0.00 N ATOM 365 CA GLN A 26 3.774 -4.445 -0.662 1.00 0.00 C ATOM 366 C GLN A 26 4.339 -5.861 -0.785 1.00 0.00 C ATOM 367 O GLN A 26 3.762 -6.706 -1.469 1.00 0.00 O ATOM 368 CB GLN A 26 4.848 -3.398 -0.963 1.00 0.00 C ATOM 369 CG GLN A 26 5.084 -3.272 -2.469 1.00 0.00 C ATOM 370 CD GLN A 26 6.414 -2.573 -2.759 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.330 -2.565 -1.953 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.469 -1.988 -3.953 1.00 0.00 N ATOM 0 H GLN A 26 3.492 -3.377 1.119 1.00 0.00 H new ATOM 0 HA GLN A 26 2.980 -4.326 -1.400 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.544 -2.433 -0.557 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.779 -3.674 -0.467 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.082 -4.262 -2.925 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.267 -2.711 -2.923 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.666 -2.032 -4.580 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.314 -1.495 -4.241 1.00 0.00 H new ATOM 381 N ASP A 27 5.460 -6.078 -0.113 1.00 0.00 N ATOM 382 CA ASP A 27 6.110 -7.377 -0.140 1.00 0.00 C ATOM 383 C ASP A 27 5.046 -8.475 -0.074 1.00 0.00 C ATOM 384 O ASP A 27 5.085 -9.429 -0.849 1.00 0.00 O ATOM 385 CB ASP A 27 7.043 -7.551 1.060 1.00 0.00 C ATOM 386 CG ASP A 27 8.425 -8.118 0.727 1.00 0.00 C ATOM 387 OD1 ASP A 27 9.191 -7.390 0.060 1.00 0.00 O ATOM 388 OD2 ASP A 27 8.683 -9.266 1.149 1.00 0.00 O ATOM 0 H ASP A 27 5.935 -5.375 0.454 1.00 0.00 H new ATOM 0 HA ASP A 27 6.690 -7.445 -1.060 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.171 -6.583 1.545 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.561 -8.209 1.783 1.00 0.00 H new ATOM 393 N LEU A 28 4.121 -8.303 0.859 1.00 0.00 N ATOM 394 CA LEU A 28 3.049 -9.268 1.036 1.00 0.00 C ATOM 395 C LEU A 28 2.229 -9.355 -0.253 1.00 0.00 C ATOM 396 O LEU A 28 2.334 -10.330 -0.995 1.00 0.00 O ATOM 397 CB LEU A 28 2.216 -8.922 2.273 1.00 0.00 C ATOM 398 CG LEU A 28 2.864 -9.230 3.624 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.491 -8.171 4.664 1.00 0.00 C ATOM 400 CD2 LEU A 28 2.511 -10.643 4.093 1.00 0.00 C ATOM 0 H LEU A 28 4.092 -7.510 1.500 1.00 0.00 H new ATOM 0 HA LEU A 28 3.457 -10.261 1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.978 -7.859 2.241 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.271 -9.463 2.214 1.00 0.00 H new ATOM 0 HG LEU A 28 3.946 -9.194 3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.964 -8.413 5.616 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.834 -7.193 4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.409 -8.152 4.792 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.985 -10.836 5.056 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.430 -10.733 4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.867 -11.369 3.362 1.00 0.00 H new ATOM 412 N THR A 29 1.431 -8.322 -0.479 1.00 0.00 N ATOM 413 CA THR A 29 0.593 -8.270 -1.665 1.00 0.00 C ATOM 414 C THR A 29 1.412 -8.612 -2.912 1.00 0.00 C ATOM 415 O THR A 29 1.206 -9.658 -3.526 1.00 0.00 O ATOM 416 CB THR A 29 -0.055 -6.885 -1.726 1.00 0.00 C ATOM 417 OG1 THR A 29 1.044 -5.994 -1.894 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.671 -6.468 -0.389 1.00 0.00 C ATOM 0 H THR A 29 1.347 -7.515 0.139 1.00 0.00 H new ATOM 0 HA THR A 29 -0.201 -9.015 -1.621 1.00 0.00 H new ATOM 0 HB THR A 29 -0.824 -6.878 -2.498 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.523 -5.901 -1.044 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.117 -5.478 -0.487 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.440 -7.186 -0.103 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.104 -6.442 0.377 1.00 0.00 H new ATOM 426 N GLY A 30 2.323 -7.711 -3.248 1.00 0.00 N ATOM 427 CA GLY A 30 3.173 -7.904 -4.410 1.00 0.00 C ATOM 428 C GLY A 30 2.926 -6.816 -5.458 1.00 0.00 C ATOM 429 O GLY A 30 3.361 -6.941 -6.602 1.00 0.00 O ATOM 0 H GLY A 30 2.491 -6.845 -2.736 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.220 -7.890 -4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.981 -8.884 -4.846 1.00 0.00 H new ATOM 433 N ILE A 31 2.230 -5.774 -5.029 1.00 0.00 N ATOM 434 CA ILE A 31 1.920 -4.665 -5.916 1.00 0.00 C ATOM 435 C ILE A 31 3.194 -3.861 -6.184 1.00 0.00 C ATOM 436 O ILE A 31 3.572 -3.005 -5.385 1.00 0.00 O ATOM 437 CB ILE A 31 0.773 -3.828 -5.346 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.509 -4.657 -5.238 1.00 0.00 C ATOM 439 CG2 ILE A 31 0.564 -2.554 -6.166 1.00 0.00 C ATOM 440 CD1 ILE A 31 -1.306 -4.272 -3.990 1.00 0.00 C ATOM 0 H ILE A 31 1.872 -5.674 -4.079 1.00 0.00 H new ATOM 0 HA ILE A 31 1.567 -5.034 -6.879 1.00 0.00 H new ATOM 0 HB ILE A 31 1.044 -3.520 -4.336 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.121 -4.504 -6.127 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.259 -5.717 -5.202 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.257 -1.977 -5.740 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.475 -1.956 -6.148 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.325 -2.819 -7.196 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.212 -4.875 -3.937 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.699 -4.449 -3.102 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.575 -3.217 -4.041 1.00 0.00 H new ATOM 452 N GLU A 32 3.821 -4.165 -7.311 1.00 0.00 N ATOM 453 CA GLU A 32 5.044 -3.481 -7.694 1.00 0.00 C ATOM 454 C GLU A 32 4.958 -1.996 -7.334 1.00 0.00 C ATOM 455 O GLU A 32 5.737 -1.505 -6.518 1.00 0.00 O ATOM 456 CB GLU A 32 5.333 -3.667 -9.185 1.00 0.00 C ATOM 457 CG GLU A 32 6.185 -4.914 -9.427 1.00 0.00 C ATOM 458 CD GLU A 32 5.686 -5.692 -10.646 1.00 0.00 C ATOM 459 OE1 GLU A 32 4.701 -6.443 -10.476 1.00 0.00 O ATOM 460 OE2 GLU A 32 6.300 -5.517 -11.721 1.00 0.00 O ATOM 0 H GLU A 32 3.505 -4.876 -7.971 1.00 0.00 H new ATOM 0 HA GLU A 32 5.872 -3.922 -7.139 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.395 -3.751 -9.733 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.850 -2.789 -9.571 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.225 -4.624 -9.577 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.156 -5.555 -8.546 1.00 0.00 H new ATOM 467 N SER A 33 4.003 -1.323 -7.959 1.00 0.00 N ATOM 468 CA SER A 33 3.805 0.096 -7.715 1.00 0.00 C ATOM 469 C SER A 33 3.610 0.346 -6.218 1.00 0.00 C ATOM 470 O SER A 33 2.819 -0.336 -5.569 1.00 0.00 O ATOM 471 CB SER A 33 2.607 0.628 -8.503 1.00 0.00 C ATOM 472 OG SER A 33 2.972 1.041 -9.817 1.00 0.00 O ATOM 0 H SER A 33 3.358 -1.734 -8.634 1.00 0.00 H new ATOM 0 HA SER A 33 4.693 0.629 -8.054 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.842 -0.146 -8.566 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.166 1.469 -7.968 1.00 0.00 H new ATOM 0 HG SER A 33 2.179 1.372 -10.288 1.00 0.00 H new ATOM 478 N MET A 34 4.344 1.328 -5.714 1.00 0.00 N ATOM 479 CA MET A 34 4.262 1.677 -4.306 1.00 0.00 C ATOM 480 C MET A 34 2.982 2.461 -4.010 1.00 0.00 C ATOM 481 O MET A 34 2.190 2.064 -3.157 1.00 0.00 O ATOM 482 CB MET A 34 5.479 2.519 -3.917 1.00 0.00 C ATOM 483 CG MET A 34 5.835 2.318 -2.443 1.00 0.00 C ATOM 484 SD MET A 34 7.045 1.016 -2.279 1.00 0.00 S ATOM 485 CE MET A 34 6.289 0.052 -0.981 1.00 0.00 C ATOM 0 H MET A 34 4.998 1.893 -6.256 1.00 0.00 H new ATOM 0 HA MET A 34 4.245 0.756 -3.722 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.330 2.245 -4.541 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.272 3.573 -4.105 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.228 3.245 -2.026 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.939 2.067 -1.875 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.022 -0.641 -0.569 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.935 0.717 -0.193 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.447 -0.509 -1.387 1.00 0.00 H new ATOM 495 N ASP A 35 2.819 3.560 -4.731 1.00 0.00 N ATOM 496 CA ASP A 35 1.649 4.404 -4.557 1.00 0.00 C ATOM 497 C ASP A 35 0.392 3.532 -4.563 1.00 0.00 C ATOM 498 O ASP A 35 -0.527 3.754 -3.776 1.00 0.00 O ATOM 499 CB ASP A 35 1.527 5.419 -5.695 1.00 0.00 C ATOM 500 CG ASP A 35 1.314 6.867 -5.249 1.00 0.00 C ATOM 501 OD1 ASP A 35 0.679 7.047 -4.188 1.00 0.00 O ATOM 502 OD2 ASP A 35 1.791 7.761 -5.981 1.00 0.00 O ATOM 0 H ASP A 35 3.478 3.886 -5.438 1.00 0.00 H new ATOM 0 HA ASP A 35 1.754 4.935 -3.611 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.430 5.371 -6.303 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.695 5.126 -6.336 1.00 0.00 H new ATOM 507 N GLN A 36 0.391 2.558 -5.461 1.00 0.00 N ATOM 508 CA GLN A 36 -0.739 1.652 -5.581 1.00 0.00 C ATOM 509 C GLN A 36 -0.996 0.944 -4.249 1.00 0.00 C ATOM 510 O GLN A 36 -2.141 0.658 -3.904 1.00 0.00 O ATOM 511 CB GLN A 36 -0.512 0.639 -6.705 1.00 0.00 C ATOM 512 CG GLN A 36 -0.992 1.193 -8.048 1.00 0.00 C ATOM 513 CD GLN A 36 -2.458 1.626 -7.970 1.00 0.00 C ATOM 514 OE1 GLN A 36 -2.806 2.773 -8.198 1.00 0.00 O ATOM 515 NE2 GLN A 36 -3.294 0.647 -7.637 1.00 0.00 N ATOM 0 H GLN A 36 1.155 2.376 -6.112 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.623 2.237 -5.836 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.548 0.391 -6.768 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.043 -0.286 -6.479 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.373 2.042 -8.337 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.874 0.434 -8.822 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.936 -0.291 -7.459 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.294 0.834 -7.559 1.00 0.00 H new ATOM 524 N CYS A 37 0.090 0.682 -3.536 1.00 0.00 N ATOM 525 CA CYS A 37 -0.003 0.014 -2.249 1.00 0.00 C ATOM 526 C CYS A 37 -0.550 1.013 -1.227 1.00 0.00 C ATOM 527 O CYS A 37 -1.707 0.920 -0.821 1.00 0.00 O ATOM 528 CB CYS A 37 1.344 -0.567 -1.815 1.00 0.00 C ATOM 529 SG CYS A 37 1.339 -2.385 -2.027 1.00 0.00 S ATOM 0 H CYS A 37 1.039 0.920 -3.825 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.683 -0.835 -2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.147 -0.126 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.539 -0.315 -0.773 1.00 0.00 H new ATOM 0 HG CYS A 37 0.556 -2.923 -1.140 1.00 0.00 H new ATOM 535 N ARG A 38 0.309 1.945 -0.841 1.00 0.00 N ATOM 536 CA ARG A 38 -0.074 2.960 0.125 1.00 0.00 C ATOM 537 C ARG A 38 -1.514 3.413 -0.122 1.00 0.00 C ATOM 538 O ARG A 38 -2.266 3.649 0.823 1.00 0.00 O ATOM 539 CB ARG A 38 0.855 4.174 0.047 1.00 0.00 C ATOM 540 CG ARG A 38 0.694 5.068 1.278 1.00 0.00 C ATOM 541 CD ARG A 38 0.998 6.528 0.937 1.00 0.00 C ATOM 542 NE ARG A 38 -0.264 7.287 0.790 1.00 0.00 N ATOM 543 CZ ARG A 38 -0.357 8.619 0.903 1.00 0.00 C ATOM 544 NH1 ARG A 38 0.737 9.348 1.165 1.00 0.00 N ATOM 545 NH2 ARG A 38 -1.544 9.223 0.753 1.00 0.00 N ATOM 0 H ARG A 38 1.268 2.018 -1.180 1.00 0.00 H new ATOM 0 HA ARG A 38 0.006 2.518 1.118 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.890 3.840 -0.031 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.636 4.747 -0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.323 4.984 1.662 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.363 4.728 2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.610 6.973 1.721 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.574 6.582 0.013 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.116 6.763 0.590 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.641 8.889 1.278 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.666 10.362 1.251 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.377 8.669 0.553 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.615 10.237 0.839 1.00 0.00 H new ATOM 559 N HIS A 39 -1.857 3.520 -1.398 1.00 0.00 N ATOM 560 CA HIS A 39 -3.193 3.940 -1.781 1.00 0.00 C ATOM 561 C HIS A 39 -4.229 3.174 -0.956 1.00 0.00 C ATOM 562 O HIS A 39 -5.010 3.775 -0.221 1.00 0.00 O ATOM 563 CB HIS A 39 -3.402 3.781 -3.289 1.00 0.00 C ATOM 564 CG HIS A 39 -4.851 3.709 -3.704 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.462 4.690 -4.467 1.00 0.00 N ATOM 566 CD2 HIS A 39 -5.804 2.765 -3.457 1.00 0.00 C ATOM 567 CE1 HIS A 39 -6.725 4.341 -4.663 1.00 0.00 C ATOM 568 NE2 HIS A 39 -6.935 3.149 -4.036 1.00 0.00 N ATOM 0 H HIS A 39 -1.232 3.323 -2.179 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.319 5.001 -1.565 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.929 4.619 -3.801 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.894 2.876 -3.622 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.662 1.859 -2.887 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.459 4.902 -5.222 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -7.817 2.636 -4.015 1.00 0.00 H new ATOM 576 N THR A 40 -4.201 1.858 -1.105 1.00 0.00 N ATOM 577 CA THR A 40 -5.127 1.003 -0.382 1.00 0.00 C ATOM 578 C THR A 40 -5.006 1.239 1.125 1.00 0.00 C ATOM 579 O THR A 40 -5.969 1.643 1.773 1.00 0.00 O ATOM 580 CB THR A 40 -4.854 -0.445 -0.794 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.541 -0.588 -2.035 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.538 -1.456 0.129 1.00 0.00 C ATOM 0 H THR A 40 -3.551 1.363 -1.716 1.00 0.00 H new ATOM 0 HA THR A 40 -6.161 1.238 -0.634 1.00 0.00 H new ATOM 0 HB THR A 40 -3.779 -0.625 -0.796 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.416 -1.498 -2.375 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.312 -2.468 -0.208 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.174 -1.323 1.148 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.616 -1.299 0.106 1.00 0.00 H new ATOM 590 N LEU A 41 -3.813 0.976 1.638 1.00 0.00 N ATOM 591 CA LEU A 41 -3.553 1.155 3.057 1.00 0.00 C ATOM 592 C LEU A 41 -4.198 2.459 3.529 1.00 0.00 C ATOM 593 O LEU A 41 -5.119 2.440 4.345 1.00 0.00 O ATOM 594 CB LEU A 41 -2.051 1.074 3.340 1.00 0.00 C ATOM 595 CG LEU A 41 -1.461 -0.335 3.434 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.007 -0.344 3.003 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.650 -0.916 4.836 1.00 0.00 C ATOM 0 H LEU A 41 -3.016 0.641 1.097 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.007 0.348 3.632 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.524 1.616 2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.849 1.594 4.276 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.004 -0.980 2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.402 -1.357 3.079 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.085 -0.000 1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.580 0.319 3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.222 -1.918 4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.149 -0.278 5.565 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.714 -0.967 5.069 1.00 0.00 H new ATOM 609 N GLU A 42 -3.691 3.560 2.995 1.00 0.00 N ATOM 610 CA GLU A 42 -4.207 4.871 3.352 1.00 0.00 C ATOM 611 C GLU A 42 -5.727 4.816 3.519 1.00 0.00 C ATOM 612 O GLU A 42 -6.257 5.232 4.548 1.00 0.00 O ATOM 613 CB GLU A 42 -3.807 5.919 2.312 1.00 0.00 C ATOM 614 CG GLU A 42 -2.756 6.878 2.875 1.00 0.00 C ATOM 615 CD GLU A 42 -3.396 7.904 3.813 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.048 7.458 4.782 1.00 0.00 O ATOM 617 OE2 GLU A 42 -3.219 9.111 3.540 1.00 0.00 O ATOM 0 H GLU A 42 -2.928 3.572 2.318 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.767 5.166 4.305 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.414 5.424 1.424 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.687 6.481 2.000 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.995 6.313 3.413 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.253 7.393 2.057 1.00 0.00 H new ATOM 624 N GLN A 43 -6.384 4.299 2.491 1.00 0.00 N ATOM 625 CA GLN A 43 -7.833 4.184 2.511 1.00 0.00 C ATOM 626 C GLN A 43 -8.285 3.389 3.737 1.00 0.00 C ATOM 627 O GLN A 43 -9.068 3.884 4.548 1.00 0.00 O ATOM 628 CB GLN A 43 -8.349 3.544 1.221 1.00 0.00 C ATOM 629 CG GLN A 43 -8.853 4.609 0.244 1.00 0.00 C ATOM 630 CD GLN A 43 -10.169 4.177 -0.406 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.949 3.424 0.152 1.00 0.00 O ATOM 632 NE2 GLN A 43 -10.371 4.696 -1.614 1.00 0.00 N ATOM 0 H GLN A 43 -5.940 3.955 1.639 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.257 5.186 2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.552 2.965 0.754 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.155 2.848 1.453 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.996 5.553 0.771 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.103 4.785 -0.527 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.676 5.321 -2.023 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.221 4.469 -2.131 1.00 0.00 H new ATOM 641 N HIS A 44 -7.774 2.171 3.835 1.00 0.00 N ATOM 642 CA HIS A 44 -8.116 1.303 4.949 1.00 0.00 C ATOM 643 C HIS A 44 -7.639 1.936 6.258 1.00 0.00 C ATOM 644 O HIS A 44 -8.031 1.502 7.340 1.00 0.00 O ATOM 645 CB HIS A 44 -7.556 -0.104 4.733 1.00 0.00 C ATOM 646 CG HIS A 44 -8.534 -1.064 4.099 1.00 0.00 C ATOM 647 ND1 HIS A 44 -9.642 -1.555 4.767 1.00 0.00 N ATOM 648 CD2 HIS A 44 -8.560 -1.616 2.852 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.297 -2.367 3.949 1.00 0.00 C ATOM 650 NE2 HIS A 44 -9.625 -2.403 2.763 1.00 0.00 N ATOM 0 H HIS A 44 -7.125 1.764 3.161 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.199 1.195 5.011 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -6.668 -0.038 4.104 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.237 -0.508 5.694 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -7.836 -1.442 2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.204 -2.906 4.181 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -9.896 -2.945 1.943 1.00 0.00 H new ATOM 658 N ASN A 45 -6.801 2.952 6.116 1.00 0.00 N ATOM 659 CA ASN A 45 -6.267 3.649 7.274 1.00 0.00 C ATOM 660 C ASN A 45 -5.009 2.929 7.762 1.00 0.00 C ATOM 661 O ASN A 45 -4.818 2.750 8.964 1.00 0.00 O ATOM 662 CB ASN A 45 -7.278 3.665 8.422 1.00 0.00 C ATOM 663 CG ASN A 45 -7.114 4.922 9.279 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.771 5.990 8.801 1.00 0.00 O ATOM 665 ND2 ASN A 45 -7.378 4.734 10.569 1.00 0.00 N ATOM 0 H ASN A 45 -6.478 3.309 5.217 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.043 4.673 6.977 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.290 3.624 8.020 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.144 2.778 9.041 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.298 5.511 11.225 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.661 3.813 10.903 1.00 0.00 H new ATOM 672 N TRP A 46 -4.182 2.535 6.804 1.00 0.00 N ATOM 673 CA TRP A 46 -2.947 1.838 7.122 1.00 0.00 C ATOM 674 C TRP A 46 -3.304 0.586 7.925 1.00 0.00 C ATOM 675 O TRP A 46 -2.798 0.386 9.028 1.00 0.00 O ATOM 676 CB TRP A 46 -1.970 2.760 7.855 1.00 0.00 C ATOM 677 CG TRP A 46 -1.352 3.843 6.968 1.00 0.00 C ATOM 678 CD1 TRP A 46 -1.803 5.086 6.749 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.144 3.729 6.186 1.00 0.00 C ATOM 680 NE1 TRP A 46 -0.978 5.778 5.886 1.00 0.00 N ATOM 681 CE2 TRP A 46 0.063 4.927 5.533 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.743 2.649 6.036 1.00 0.00 C ATOM 683 CZ2 TRP A 46 1.152 5.159 4.685 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.827 2.898 5.185 1.00 0.00 C ATOM 685 CH2 TRP A 46 2.050 4.098 4.520 1.00 0.00 C ATOM 0 H TRP A 46 -4.343 2.685 5.808 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.431 1.532 6.212 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.490 3.238 8.685 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.170 2.157 8.285 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.699 5.495 7.192 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.108 6.738 5.566 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.600 1.703 6.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 1.292 6.106 4.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.540 2.101 5.035 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.912 4.211 3.879 1.00 0.00 H new ATOM 696 N ASN A 47 -4.172 -0.226 7.340 1.00 0.00 N ATOM 697 CA ASN A 47 -4.603 -1.453 7.987 1.00 0.00 C ATOM 698 C ASN A 47 -4.262 -2.645 7.089 1.00 0.00 C ATOM 699 O ASN A 47 -5.139 -3.200 6.430 1.00 0.00 O ATOM 700 CB ASN A 47 -6.115 -1.453 8.218 1.00 0.00 C ATOM 701 CG ASN A 47 -6.446 -1.145 9.680 1.00 0.00 C ATOM 702 OD1 ASN A 47 -6.854 -0.051 10.034 1.00 0.00 O ATOM 703 ND2 ASN A 47 -6.249 -2.168 10.506 1.00 0.00 N ATOM 0 H ASN A 47 -4.589 -0.058 6.424 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.092 -1.525 8.947 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.585 -0.713 7.571 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.528 -2.424 7.944 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.441 -2.063 11.502 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.905 -3.057 10.143 1.00 0.00 H new ATOM 710 N ILE A 48 -2.986 -3.002 7.093 1.00 0.00 N ATOM 711 CA ILE A 48 -2.519 -4.117 6.287 1.00 0.00 C ATOM 712 C ILE A 48 -3.557 -5.240 6.327 1.00 0.00 C ATOM 713 O ILE A 48 -3.980 -5.736 5.285 1.00 0.00 O ATOM 714 CB ILE A 48 -1.123 -4.553 6.735 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.071 -3.513 6.344 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.783 -5.943 6.194 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.341 -4.021 6.644 1.00 0.00 C ATOM 0 H ILE A 48 -2.261 -2.539 7.641 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.415 -3.817 5.244 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.120 -4.621 7.823 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.160 -3.282 5.283 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.251 -2.586 6.888 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.215 -6.229 6.527 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.510 -6.665 6.564 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.811 -5.926 5.104 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.069 -3.263 6.357 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.434 -4.228 7.710 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.527 -4.935 6.079 1.00 0.00 H new ATOM 729 N GLU A 49 -3.937 -5.608 7.542 1.00 0.00 N ATOM 730 CA GLU A 49 -4.917 -6.663 7.732 1.00 0.00 C ATOM 731 C GLU A 49 -6.110 -6.454 6.797 1.00 0.00 C ATOM 732 O GLU A 49 -6.564 -7.394 6.144 1.00 0.00 O ATOM 733 CB GLU A 49 -5.371 -6.734 9.192 1.00 0.00 C ATOM 734 CG GLU A 49 -5.126 -8.127 9.775 1.00 0.00 C ATOM 735 CD GLU A 49 -5.508 -8.176 11.256 1.00 0.00 C ATOM 736 OE1 GLU A 49 -6.545 -7.566 11.595 1.00 0.00 O ATOM 737 OE2 GLU A 49 -4.754 -8.821 12.016 1.00 0.00 O ATOM 0 H GLU A 49 -3.583 -5.194 8.405 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.449 -7.616 7.485 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.834 -5.990 9.780 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.431 -6.489 9.259 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.707 -8.864 9.221 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.076 -8.395 9.657 1.00 0.00 H new ATOM 744 N ALA A 50 -6.584 -5.218 6.761 1.00 0.00 N ATOM 745 CA ALA A 50 -7.715 -4.874 5.916 1.00 0.00 C ATOM 746 C ALA A 50 -7.233 -4.694 4.475 1.00 0.00 C ATOM 747 O ALA A 50 -7.688 -5.395 3.572 1.00 0.00 O ATOM 748 CB ALA A 50 -8.398 -3.619 6.463 1.00 0.00 C ATOM 0 H ALA A 50 -6.205 -4.442 7.304 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.454 -5.675 5.919 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.246 -3.361 5.829 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.748 -3.808 7.478 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.687 -2.793 6.472 1.00 0.00 H new ATOM 754 N ALA A 51 -6.319 -3.750 4.304 1.00 0.00 N ATOM 755 CA ALA A 51 -5.771 -3.469 2.988 1.00 0.00 C ATOM 756 C ALA A 51 -5.515 -4.788 2.254 1.00 0.00 C ATOM 757 O ALA A 51 -5.950 -4.965 1.118 1.00 0.00 O ATOM 758 CB ALA A 51 -4.502 -2.626 3.132 1.00 0.00 C ATOM 0 H ALA A 51 -5.944 -3.170 5.055 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.479 -2.893 2.393 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.091 -2.415 2.145 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.743 -1.688 3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.767 -3.173 3.722 1.00 0.00 H new ATOM 764 N VAL A 52 -4.809 -5.679 2.935 1.00 0.00 N ATOM 765 CA VAL A 52 -4.490 -6.976 2.363 1.00 0.00 C ATOM 766 C VAL A 52 -5.761 -7.599 1.783 1.00 0.00 C ATOM 767 O VAL A 52 -5.800 -7.959 0.607 1.00 0.00 O ATOM 768 CB VAL A 52 -3.816 -7.860 3.414 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.929 -9.339 3.039 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.355 -7.455 3.616 1.00 0.00 C ATOM 0 H VAL A 52 -4.449 -5.528 3.877 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.778 -6.868 1.544 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.337 -7.713 4.360 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.442 -9.946 3.802 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.981 -9.618 2.970 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.445 -9.508 2.077 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.900 -8.099 4.368 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.815 -7.558 2.675 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.308 -6.418 3.949 1.00 0.00 H new ATOM 780 N GLN A 53 -6.770 -7.708 2.634 1.00 0.00 N ATOM 781 CA GLN A 53 -8.040 -8.282 2.221 1.00 0.00 C ATOM 782 C GLN A 53 -8.653 -7.454 1.090 1.00 0.00 C ATOM 783 O GLN A 53 -9.456 -7.963 0.309 1.00 0.00 O ATOM 784 CB GLN A 53 -9.003 -8.392 3.405 1.00 0.00 C ATOM 785 CG GLN A 53 -10.454 -8.241 2.947 1.00 0.00 C ATOM 786 CD GLN A 53 -11.420 -8.821 3.982 1.00 0.00 C ATOM 787 OE1 GLN A 53 -12.332 -8.163 4.455 1.00 0.00 O ATOM 788 NE2 GLN A 53 -11.168 -10.086 4.308 1.00 0.00 N ATOM 0 H GLN A 53 -6.734 -7.409 3.608 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.858 -9.290 1.849 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.872 -9.356 3.897 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -8.769 -7.624 4.142 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -10.680 -7.187 2.784 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -10.592 -8.748 1.992 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -10.388 -10.579 3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.755 -10.563 4.992 1.00 0.00 H new