USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 375 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 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 57 MET CE :methyl -173:sc= 0 (180deg=-0.0825) USER MOD Set 2.1: A 42 GLN : amide:sc= 0.0815 K(o=1.1,f=0) USER MOD Set 2.2: A 45 GLN : amide:sc= 0.986 K(o=1.1,f=0) USER MOD Set 3.1: A 24 GLN : amide:sc= 0.788 K(o=1.5,f=0) USER MOD Set 3.2: A 25 ASN : amide:sc= 0.694 K(o=1.5,f=-1.6!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 179:sc= 0 (180deg=-0.00218) USER MOD Single : A 20 GLN : amide:sc= 0.986 K(o=0.99,f=-0.37) USER MOD Single : A 23 GLN : amide:sc= 0.956 K(o=0.96,f=-0.0058) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 35 GLN : amide:sc= 0.549 K(o=0.55,f=-0.98) USER MOD Single : A 40 ASN : amide:sc= 0.38 K(o=0.38,f=-5!) USER MOD Single : A 46 GLN : amide:sc= 0.43 X(o=0.43,f=0) USER MOD Single : A 48 SER OG : rot 69:sc= 0.654 USER MOD Single : A 49 GLN : amide:sc= -0.0557 X(o=-0.056,f=-0.056) USER MOD Single : A 50 HIS : no HD1:sc= -0.0263 X(o=-0.026,f=-0.026) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 56 GLN : amide:sc= 1.08 K(o=1.1,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.777 -2.274 -7.447 1.00 10.00 N ATOM 229 CA PHE A 15 6.296 -1.635 -6.231 1.00 10.00 C ATOM 230 C PHE A 15 7.278 -0.492 -6.544 1.00 10.00 C ATOM 231 O PHE A 15 7.383 0.477 -5.792 1.00 10.00 O ATOM 232 CB PHE A 15 6.932 -2.713 -5.343 1.00 10.00 C ATOM 233 CG PHE A 15 7.001 -2.342 -3.876 1.00 10.00 C ATOM 234 CD1 PHE A 15 5.815 -2.287 -3.119 1.00 10.00 C ATOM 235 CD2 PHE A 15 8.238 -2.084 -3.255 1.00 10.00 C ATOM 236 CE1 PHE A 15 5.864 -1.979 -1.750 1.00 10.00 C ATOM 237 CE2 PHE A 15 8.288 -1.792 -1.879 1.00 10.00 C ATOM 238 CZ PHE A 15 7.099 -1.741 -1.128 1.00 10.00 C ATOM 0 HA PHE A 15 5.469 -1.168 -5.696 1.00 10.00 H new ATOM 0 HB2 PHE A 15 6.363 -3.637 -5.447 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.940 -2.917 -5.703 1.00 10.00 H new ATOM 0 HD1 PHE A 15 4.864 -2.482 -3.593 1.00 10.00 H new ATOM 0 HD2 PHE A 15 9.149 -2.110 -3.835 1.00 10.00 H new ATOM 0 HE1 PHE A 15 4.951 -1.925 -1.176 1.00 10.00 H new ATOM 0 HE2 PHE A 15 9.238 -1.607 -1.400 1.00 10.00 H new ATOM 0 HZ PHE A 15 7.137 -1.518 -0.072 1.00 10.00 H new ATOM 248 N GLN A 16 7.934 -0.551 -7.704 1.00 10.00 N ATOM 249 CA GLN A 16 8.669 0.556 -8.330 1.00 10.00 C ATOM 250 C GLN A 16 7.785 1.773 -8.685 1.00 10.00 C ATOM 251 O GLN A 16 8.322 2.851 -8.944 1.00 10.00 O ATOM 252 CB GLN A 16 9.355 0.026 -9.601 1.00 10.00 C ATOM 253 CG GLN A 16 10.571 -0.870 -9.313 1.00 10.00 C ATOM 254 CD GLN A 16 11.162 -1.470 -10.592 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.304 -0.817 -11.619 1.00 10.00 O ATOM 256 NE2 GLN A 16 11.522 -2.736 -10.602 1.00 10.00 N ATOM 0 H GLN A 16 7.971 -1.406 -8.259 1.00 10.00 H new ATOM 0 HA GLN A 16 9.395 0.916 -7.601 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.630 -0.537 -10.188 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.673 0.871 -10.212 1.00 10.00 H new ATOM 0 HG2 GLN A 16 11.336 -0.288 -8.799 1.00 10.00 H new ATOM 0 HG3 GLN A 16 10.276 -1.674 -8.639 1.00 10.00 H new ATOM 0 HE21 GLN A 16 11.415 -3.303 -9.761 1.00 10.00 H new ATOM 0 HE22 GLN A 16 11.908 -3.150 -11.451 1.00 10.00 H new ATOM 265 N GLN A 17 6.451 1.632 -8.707 1.00 10.00 N ATOM 266 CA GLN A 17 5.515 2.636 -9.237 1.00 10.00 C ATOM 267 C GLN A 17 4.487 3.115 -8.207 1.00 10.00 C ATOM 268 O GLN A 17 4.338 4.321 -8.037 1.00 10.00 O ATOM 269 CB GLN A 17 4.808 2.069 -10.481 1.00 10.00 C ATOM 270 CG GLN A 17 5.793 1.774 -11.624 1.00 10.00 C ATOM 271 CD GLN A 17 5.081 1.229 -12.859 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.454 1.952 -13.625 1.00 10.00 O ATOM 273 NE2 GLN A 17 5.145 -0.063 -13.104 1.00 10.00 N ATOM 0 H GLN A 17 5.983 0.799 -8.349 1.00 10.00 H new ATOM 0 HA GLN A 17 6.103 3.514 -9.504 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.281 1.153 -10.212 1.00 10.00 H new ATOM 0 HB3 GLN A 17 4.057 2.779 -10.825 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.329 2.686 -11.886 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.537 1.053 -11.286 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.663 -0.676 -12.475 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.676 -0.451 -13.923 1.00 10.00 H new ATOM 282 N MET A 18 3.809 2.226 -7.469 1.00 10.00 N ATOM 283 CA MET A 18 2.754 2.617 -6.522 1.00 10.00 C ATOM 284 C MET A 18 3.237 3.560 -5.410 1.00 10.00 C ATOM 285 O MET A 18 2.520 4.475 -5.011 1.00 10.00 O ATOM 286 CB MET A 18 2.082 1.358 -5.964 1.00 10.00 C ATOM 287 CG MET A 18 2.996 0.484 -5.086 1.00 10.00 C ATOM 288 SD MET A 18 2.227 -0.984 -4.343 1.00 10.00 S ATOM 289 CE MET A 18 1.992 -2.033 -5.802 1.00 10.00 C ATOM 0 H MET A 18 3.974 1.220 -7.510 1.00 10.00 H new ATOM 0 HA MET A 18 2.019 3.204 -7.072 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.212 1.655 -5.378 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.716 0.757 -6.797 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.843 0.159 -5.690 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.396 1.104 -4.284 1.00 10.00 H new ATOM 0 HE1 MET A 18 1.544 -2.980 -5.501 1.00 10.00 H new ATOM 0 HE2 MET A 18 1.334 -1.529 -6.510 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.956 -2.222 -6.274 1.00 10.00 H new ATOM 299 N ARG A 19 4.486 3.404 -4.958 1.00 10.00 N ATOM 300 CA ARG A 19 5.127 4.274 -3.959 1.00 10.00 C ATOM 301 C ARG A 19 5.395 5.683 -4.471 1.00 10.00 C ATOM 302 O ARG A 19 5.327 6.625 -3.690 1.00 10.00 O ATOM 303 CB ARG A 19 6.449 3.640 -3.516 1.00 10.00 C ATOM 304 CG ARG A 19 6.235 2.223 -2.979 1.00 10.00 C ATOM 305 CD ARG A 19 7.528 1.709 -2.334 1.00 10.00 C ATOM 306 NE ARG A 19 8.525 1.357 -3.360 1.00 10.00 N ATOM 307 CZ ARG A 19 9.837 1.295 -3.241 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.458 1.544 -2.126 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.563 0.973 -4.272 1.00 10.00 N ATOM 0 H ARG A 19 5.095 2.653 -5.282 1.00 10.00 H new ATOM 0 HA ARG A 19 4.433 4.366 -3.124 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.141 3.611 -4.358 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.910 4.257 -2.745 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.427 2.220 -2.247 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.934 1.559 -3.789 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.936 2.472 -1.671 1.00 10.00 H new ATOM 0 HD3 ARG A 19 7.310 0.836 -1.719 1.00 10.00 H new ATOM 0 HE ARG A 19 8.152 1.132 -4.282 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.928 1.801 -1.293 1.00 10.00 H new ATOM 0 HH12 ARG A 19 11.475 1.483 -2.084 1.00 10.00 H new ATOM 0 HH21 ARG A 19 10.117 0.770 -5.167 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.578 0.924 -4.186 1.00 10.00 H new ATOM 323 N GLN A 20 5.627 5.845 -5.775 1.00 10.00 N ATOM 324 CA GLN A 20 5.736 7.171 -6.417 1.00 10.00 C ATOM 325 C GLN A 20 4.459 7.992 -6.202 1.00 10.00 C ATOM 326 O GLN A 20 4.527 9.179 -5.892 1.00 10.00 O ATOM 327 CB GLN A 20 6.000 7.082 -7.932 1.00 10.00 C ATOM 328 CG GLN A 20 7.265 6.305 -8.336 1.00 10.00 C ATOM 329 CD GLN A 20 7.524 6.334 -9.846 1.00 10.00 C ATOM 330 OE1 GLN A 20 7.251 7.301 -10.548 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.061 5.277 -10.415 1.00 10.00 N ATOM 0 H GLN A 20 5.746 5.065 -6.422 1.00 10.00 H new ATOM 0 HA GLN A 20 6.588 7.658 -5.943 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.138 6.613 -8.407 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.072 8.094 -8.331 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.126 6.726 -7.816 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.170 5.270 -8.008 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.297 4.460 -9.852 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.241 5.275 -11.419 1.00 10.00 H new ATOM 340 N ILE A 21 3.300 7.336 -6.314 1.00 10.00 N ATOM 341 CA ILE A 21 1.963 7.923 -6.145 1.00 10.00 C ATOM 342 C ILE A 21 1.778 8.465 -4.719 1.00 10.00 C ATOM 343 O ILE A 21 1.203 9.533 -4.506 1.00 10.00 O ATOM 344 CB ILE A 21 0.865 6.876 -6.482 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.230 6.072 -7.751 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.491 7.584 -6.636 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.187 5.062 -8.239 1.00 10.00 C ATOM 0 H ILE A 21 3.264 6.341 -6.534 1.00 10.00 H new ATOM 0 HA ILE A 21 1.867 8.759 -6.837 1.00 10.00 H new ATOM 0 HB ILE A 21 0.794 6.161 -5.662 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.426 6.778 -8.558 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.161 5.538 -7.561 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -1.260 6.849 -6.872 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.746 8.089 -5.704 1.00 10.00 H new ATOM 0 HG23 ILE A 21 -0.430 8.317 -7.441 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.556 4.561 -9.134 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.004 4.323 -7.459 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.742 5.582 -8.472 1.00 10.00 H new ATOM 359 N ILE A 22 2.326 7.745 -3.739 1.00 10.00 N ATOM 360 CA ILE A 22 2.195 8.069 -2.310 1.00 10.00 C ATOM 361 C ILE A 22 3.240 9.097 -1.867 1.00 10.00 C ATOM 362 O ILE A 22 2.925 10.040 -1.147 1.00 10.00 O ATOM 363 CB ILE A 22 2.286 6.785 -1.456 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.287 5.685 -1.882 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.060 7.122 0.024 1.00 10.00 C ATOM 366 CD1 ILE A 22 -0.106 6.175 -2.280 1.00 10.00 C ATOM 0 H ILE A 22 2.882 6.908 -3.914 1.00 10.00 H new ATOM 0 HA ILE A 22 1.214 8.518 -2.157 1.00 10.00 H new ATOM 0 HB ILE A 22 3.288 6.386 -1.616 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.714 5.138 -2.722 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.182 4.977 -1.060 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.126 6.211 0.619 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.821 7.828 0.357 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.073 7.566 0.149 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.725 5.323 -2.561 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.563 6.694 -1.438 1.00 10.00 H new ATOM 0 HD13 ILE A 22 -0.024 6.858 -3.126 1.00 10.00 H new ATOM 378 N GLN A 23 4.476 8.973 -2.344 1.00 10.00 N ATOM 379 CA GLN A 23 5.544 9.954 -2.124 1.00 10.00 C ATOM 380 C GLN A 23 5.277 11.295 -2.850 1.00 10.00 C ATOM 381 O GLN A 23 5.934 12.298 -2.560 1.00 10.00 O ATOM 382 CB GLN A 23 6.888 9.296 -2.488 1.00 10.00 C ATOM 383 CG GLN A 23 7.244 8.226 -1.430 1.00 10.00 C ATOM 384 CD GLN A 23 8.555 7.478 -1.674 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.551 8.000 -2.160 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.617 6.217 -1.310 1.00 10.00 N ATOM 0 H GLN A 23 4.772 8.174 -2.905 1.00 10.00 H new ATOM 0 HA GLN A 23 5.578 10.237 -1.072 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.825 8.839 -3.476 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.673 10.051 -2.535 1.00 10.00 H new ATOM 0 HG2 GLN A 23 7.296 8.707 -0.453 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.433 7.499 -1.385 1.00 10.00 H new ATOM 0 HE21 GLN A 23 7.799 5.763 -0.903 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.483 5.692 -1.434 1.00 10.00 H new ATOM 395 N GLN A 24 4.271 11.342 -3.733 1.00 10.00 N ATOM 396 CA GLN A 24 3.677 12.539 -4.326 1.00 10.00 C ATOM 397 C GLN A 24 2.494 13.062 -3.488 1.00 10.00 C ATOM 398 O GLN A 24 2.416 14.261 -3.210 1.00 10.00 O ATOM 399 CB GLN A 24 3.245 12.102 -5.733 1.00 10.00 C ATOM 400 CG GLN A 24 2.151 12.904 -6.425 1.00 10.00 C ATOM 401 CD GLN A 24 2.505 14.365 -6.698 1.00 10.00 C ATOM 402 OE1 GLN A 24 3.563 14.700 -7.218 1.00 10.00 O ATOM 403 NE2 GLN A 24 1.635 15.292 -6.362 1.00 10.00 N ATOM 0 H GLN A 24 3.825 10.489 -4.071 1.00 10.00 H new ATOM 0 HA GLN A 24 4.378 13.373 -4.362 1.00 10.00 H new ATOM 0 HB2 GLN A 24 4.127 12.118 -6.373 1.00 10.00 H new ATOM 0 HB3 GLN A 24 2.913 11.066 -5.674 1.00 10.00 H new ATOM 0 HG2 GLN A 24 1.908 12.420 -7.371 1.00 10.00 H new ATOM 0 HG3 GLN A 24 1.251 12.871 -5.810 1.00 10.00 H new ATOM 0 HE21 GLN A 24 0.750 15.028 -5.928 1.00 10.00 H new ATOM 0 HE22 GLN A 24 1.845 16.275 -6.535 1.00 10.00 H new ATOM 412 N ASN A 25 1.590 12.172 -3.062 1.00 10.00 N ATOM 413 CA ASN A 25 0.397 12.483 -2.266 1.00 10.00 C ATOM 414 C ASN A 25 0.177 11.421 -1.161 1.00 10.00 C ATOM 415 O ASN A 25 -0.473 10.400 -1.411 1.00 10.00 O ATOM 416 CB ASN A 25 -0.826 12.605 -3.197 1.00 10.00 C ATOM 417 CG ASN A 25 -1.022 14.011 -3.729 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.673 14.346 -4.853 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.606 14.879 -2.934 1.00 10.00 N ATOM 0 H ASN A 25 1.673 11.177 -3.270 1.00 10.00 H new ATOM 0 HA ASN A 25 0.540 13.438 -1.761 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.709 11.918 -4.035 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.721 12.298 -2.656 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -1.769 15.834 -3.253 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -1.896 14.598 -1.997 1.00 10.00 H new ATOM 426 N PRO A 26 0.684 11.636 0.071 1.00 10.00 N ATOM 427 CA PRO A 26 0.643 10.625 1.134 1.00 10.00 C ATOM 428 C PRO A 26 -0.779 10.297 1.616 1.00 10.00 C ATOM 429 O PRO A 26 -1.037 9.178 2.063 1.00 10.00 O ATOM 430 CB PRO A 26 1.529 11.173 2.254 1.00 10.00 C ATOM 431 CG PRO A 26 1.494 12.682 2.041 1.00 10.00 C ATOM 432 CD PRO A 26 1.415 12.811 0.526 1.00 10.00 C ATOM 0 HA PRO A 26 1.009 9.667 0.765 1.00 10.00 H new ATOM 0 HB2 PRO A 26 1.146 10.899 3.237 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.545 10.783 2.187 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.634 13.139 2.531 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.384 13.167 2.442 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.902 13.728 0.237 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.410 12.849 0.083 1.00 10.00 H new ATOM 440 N SER A 27 -1.726 11.226 1.448 1.00 10.00 N ATOM 441 CA SER A 27 -3.164 11.027 1.697 1.00 10.00 C ATOM 442 C SER A 27 -3.799 9.899 0.863 1.00 10.00 C ATOM 443 O SER A 27 -4.891 9.436 1.198 1.00 10.00 O ATOM 444 CB SER A 27 -3.928 12.330 1.426 1.00 10.00 C ATOM 445 OG SER A 27 -3.335 13.418 2.123 1.00 10.00 O ATOM 0 H SER A 27 -1.509 12.169 1.125 1.00 10.00 H new ATOM 0 HA SER A 27 -3.242 10.730 2.743 1.00 10.00 H new ATOM 0 HB2 SER A 27 -3.934 12.538 0.356 1.00 10.00 H new ATOM 0 HB3 SER A 27 -4.967 12.218 1.734 1.00 10.00 H new ATOM 0 HG SER A 27 -3.836 14.239 1.935 1.00 10.00 H new ATOM 451 N LEU A 28 -3.130 9.434 -0.202 1.00 10.00 N ATOM 452 CA LEU A 28 -3.587 8.335 -1.061 1.00 10.00 C ATOM 453 C LEU A 28 -3.025 6.959 -0.658 1.00 10.00 C ATOM 454 O LEU A 28 -3.326 5.971 -1.323 1.00 10.00 O ATOM 455 CB LEU A 28 -3.260 8.648 -2.533 1.00 10.00 C ATOM 456 CG LEU A 28 -3.828 9.973 -3.071 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.585 10.028 -4.577 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.329 10.157 -2.835 1.00 10.00 C ATOM 0 H LEU A 28 -2.234 9.822 -0.496 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.667 8.264 -0.929 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.177 8.663 -2.651 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.637 7.834 -3.152 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.318 10.768 -2.527 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -3.982 10.962 -4.976 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.514 9.975 -4.775 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.085 9.187 -5.057 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -5.647 11.116 -3.245 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -5.876 9.353 -3.327 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.535 10.134 -1.765 1.00 10.00 H new ATOM 470 N LEU A 29 -2.245 6.851 0.424 1.00 10.00 N ATOM 471 CA LEU A 29 -1.856 5.558 1.005 1.00 10.00 C ATOM 472 C LEU A 29 -3.069 4.630 1.262 1.00 10.00 C ATOM 473 O LEU A 29 -3.064 3.506 0.752 1.00 10.00 O ATOM 474 CB LEU A 29 -0.993 5.813 2.254 1.00 10.00 C ATOM 475 CG LEU A 29 -0.567 4.549 3.021 1.00 10.00 C ATOM 476 CD1 LEU A 29 0.174 3.555 2.125 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.341 4.937 4.186 1.00 10.00 C ATOM 0 H LEU A 29 -1.865 7.656 0.922 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.253 5.006 0.284 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.097 6.356 1.953 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.546 6.462 2.933 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.475 4.067 3.385 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.455 2.679 2.709 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.475 3.251 1.304 1.00 10.00 H new ATOM 0 HD13 LEU A 29 1.071 4.026 1.723 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.641 4.040 4.728 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.227 5.444 3.804 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.196 5.605 4.859 1.00 10.00 H new ATOM 489 N PRO A 30 -4.147 5.089 1.939 1.00 10.00 N ATOM 490 CA PRO A 30 -5.421 4.369 2.010 1.00 10.00 C ATOM 491 C PRO A 30 -5.923 3.893 0.650 1.00 10.00 C ATOM 492 O PRO A 30 -6.259 2.726 0.465 1.00 10.00 O ATOM 493 CB PRO A 30 -6.425 5.355 2.613 1.00 10.00 C ATOM 494 CG PRO A 30 -5.601 6.418 3.321 1.00 10.00 C ATOM 495 CD PRO A 30 -4.183 6.285 2.770 1.00 10.00 C ATOM 0 HA PRO A 30 -5.295 3.467 2.608 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.049 5.799 1.837 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.094 4.852 3.311 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.002 7.414 3.131 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.616 6.269 4.401 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -3.914 7.166 2.187 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.461 6.209 3.583 1.00 10.00 H new ATOM 503 N ALA A 31 -5.917 4.805 -0.318 1.00 10.00 N ATOM 504 CA ALA A 31 -6.366 4.584 -1.684 1.00 10.00 C ATOM 505 C ALA A 31 -5.480 3.612 -2.499 1.00 10.00 C ATOM 506 O ALA A 31 -5.905 3.177 -3.570 1.00 10.00 O ATOM 507 CB ALA A 31 -6.510 5.965 -2.334 1.00 10.00 C ATOM 0 H ALA A 31 -5.585 5.757 -0.163 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.325 4.067 -1.670 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.846 5.849 -3.364 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.239 6.554 -1.778 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.547 6.475 -2.322 1.00 10.00 H new ATOM 513 N LEU A 32 -4.297 3.212 -2.000 1.00 10.00 N ATOM 514 CA LEU A 32 -3.451 2.174 -2.605 1.00 10.00 C ATOM 515 C LEU A 32 -3.666 0.827 -1.910 1.00 10.00 C ATOM 516 O LEU A 32 -3.782 -0.201 -2.572 1.00 10.00 O ATOM 517 CB LEU A 32 -1.989 2.628 -2.509 1.00 10.00 C ATOM 518 CG LEU A 32 -0.930 1.594 -2.924 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.156 1.076 -4.345 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.460 2.231 -2.809 1.00 10.00 C ATOM 0 H LEU A 32 -3.897 3.610 -1.150 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.718 2.036 -3.653 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -1.864 3.515 -3.130 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.790 2.929 -1.480 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.010 0.737 -2.256 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.384 0.348 -4.594 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.135 0.602 -4.408 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.110 1.908 -5.047 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.218 1.505 -3.101 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.517 3.100 -3.465 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.634 2.542 -1.779 1.00 10.00 H new ATOM 532 N LEU A 33 -3.815 0.828 -0.586 1.00 10.00 N ATOM 533 CA LEU A 33 -4.232 -0.349 0.179 1.00 10.00 C ATOM 534 C LEU A 33 -5.605 -0.851 -0.312 1.00 10.00 C ATOM 535 O LEU A 33 -5.775 -2.033 -0.610 1.00 10.00 O ATOM 536 CB LEU A 33 -4.243 0.032 1.668 1.00 10.00 C ATOM 537 CG LEU A 33 -2.842 0.386 2.213 1.00 10.00 C ATOM 538 CD1 LEU A 33 -2.967 1.347 3.392 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.090 -0.864 2.660 1.00 10.00 C ATOM 0 H LEU A 33 -3.649 1.652 -0.008 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.535 -1.175 0.033 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -4.909 0.883 1.814 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.652 -0.797 2.246 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.281 0.860 1.407 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -1.974 1.591 3.770 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.466 2.260 3.066 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.551 0.878 4.184 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.108 -0.582 3.038 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.652 -1.365 3.448 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -1.972 -1.540 1.813 1.00 10.00 H new ATOM 551 N GLN A 34 -6.554 0.066 -0.522 1.00 10.00 N ATOM 552 CA GLN A 34 -7.848 -0.228 -1.148 1.00 10.00 C ATOM 553 C GLN A 34 -7.715 -0.740 -2.595 1.00 10.00 C ATOM 554 O GLN A 34 -8.571 -1.507 -3.038 1.00 10.00 O ATOM 555 CB GLN A 34 -8.740 1.024 -1.101 1.00 10.00 C ATOM 556 CG GLN A 34 -9.244 1.325 0.321 1.00 10.00 C ATOM 557 CD GLN A 34 -10.036 2.631 0.401 1.00 10.00 C ATOM 558 OE1 GLN A 34 -9.628 3.681 -0.081 1.00 10.00 O ATOM 559 NE2 GLN A 34 -11.203 2.630 1.014 1.00 10.00 N ATOM 0 H GLN A 34 -6.445 1.045 -0.259 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.307 -1.035 -0.578 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.180 1.881 -1.475 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.593 0.886 -1.765 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -9.872 0.502 0.661 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -8.393 1.378 1.000 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -11.563 1.768 1.423 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -11.746 3.491 1.079 1.00 10.00 H new ATOM 568 N GLN A 35 -6.654 -0.376 -3.332 1.00 10.00 N ATOM 569 CA GLN A 35 -6.425 -0.855 -4.693 1.00 10.00 C ATOM 570 C GLN A 35 -5.840 -2.272 -4.705 1.00 10.00 C ATOM 571 O GLN A 35 -6.299 -3.116 -5.476 1.00 10.00 O ATOM 572 CB GLN A 35 -5.527 0.165 -5.411 1.00 10.00 C ATOM 573 CG GLN A 35 -5.490 -0.006 -6.930 1.00 10.00 C ATOM 574 CD GLN A 35 -4.645 -1.183 -7.423 1.00 10.00 C ATOM 575 OE1 GLN A 35 -3.602 -1.521 -6.875 1.00 10.00 O ATOM 576 NE2 GLN A 35 -5.057 -1.853 -8.478 1.00 10.00 N ATOM 0 H GLN A 35 -5.932 0.261 -2.995 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.372 -0.934 -5.227 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -5.876 1.171 -5.176 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.513 0.080 -5.021 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -6.510 -0.133 -7.292 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -5.105 0.911 -7.376 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.923 -1.585 -8.946 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.511 -2.640 -8.828 1.00 10.00 H new ATOM 585 N ILE A 36 -4.909 -2.574 -3.795 1.00 10.00 N ATOM 586 CA ILE A 36 -4.405 -3.936 -3.565 1.00 10.00 C ATOM 587 C ILE A 36 -5.569 -4.873 -3.208 1.00 10.00 C ATOM 588 O ILE A 36 -5.657 -5.966 -3.761 1.00 10.00 O ATOM 589 CB ILE A 36 -3.293 -3.932 -2.497 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.069 -3.127 -2.997 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.858 -5.377 -2.155 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.133 -2.704 -1.863 1.00 10.00 C ATOM 0 H ILE A 36 -4.478 -1.875 -3.190 1.00 10.00 H new ATOM 0 HA ILE A 36 -3.953 -4.316 -4.481 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.690 -3.461 -1.598 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.513 -3.729 -3.715 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.415 -2.239 -3.526 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.073 -5.351 -1.400 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.713 -5.933 -1.771 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.481 -5.866 -3.053 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.294 -2.143 -2.274 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.677 -2.077 -1.157 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.760 -3.590 -1.349 1.00 10.00 H new ATOM 604 N GLY A 37 -6.536 -4.429 -2.397 1.00 10.00 N ATOM 605 CA GLY A 37 -7.756 -5.188 -2.086 1.00 10.00 C ATOM 606 C GLY A 37 -8.679 -5.507 -3.280 1.00 10.00 C ATOM 607 O GLY A 37 -9.613 -6.295 -3.120 1.00 10.00 O ATOM 0 H GLY A 37 -6.494 -3.522 -1.932 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.465 -6.128 -1.616 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.330 -4.627 -1.348 1.00 10.00 H new ATOM 611 N ARG A 38 -8.418 -4.952 -4.476 1.00 10.00 N ATOM 612 CA ARG A 38 -9.153 -5.210 -5.732 1.00 10.00 C ATOM 613 C ARG A 38 -8.373 -6.052 -6.759 1.00 10.00 C ATOM 614 O ARG A 38 -8.921 -6.368 -7.815 1.00 10.00 O ATOM 615 CB ARG A 38 -9.607 -3.873 -6.337 1.00 10.00 C ATOM 616 CG ARG A 38 -10.601 -3.113 -5.449 1.00 10.00 C ATOM 617 CD ARG A 38 -11.961 -3.812 -5.313 1.00 10.00 C ATOM 618 NE ARG A 38 -12.928 -2.974 -4.574 1.00 10.00 N ATOM 619 CZ ARG A 38 -13.736 -2.052 -5.070 1.00 10.00 C ATOM 620 NH1 ARG A 38 -13.771 -1.761 -6.341 1.00 10.00 N ATOM 621 NH2 ARG A 38 -14.537 -1.391 -4.284 1.00 10.00 N ATOM 0 H ARG A 38 -7.658 -4.283 -4.602 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.019 -5.819 -5.474 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.733 -3.246 -6.512 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -10.066 -4.058 -7.308 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -10.166 -2.986 -4.458 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.754 -2.115 -5.860 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.356 -4.038 -6.303 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -11.833 -4.763 -4.796 1.00 10.00 H new ATOM 0 HE ARG A 38 -12.978 -3.124 -3.566 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -13.160 -2.252 -6.994 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -14.410 -1.043 -6.682 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -14.542 -1.584 -3.282 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -15.159 -0.681 -4.670 1.00 10.00 H new ATOM 635 N GLU A 39 -7.135 -6.457 -6.457 1.00 10.00 N ATOM 636 CA GLU A 39 -6.325 -7.345 -7.322 1.00 10.00 C ATOM 637 C GLU A 39 -5.568 -8.460 -6.576 1.00 10.00 C ATOM 638 O GLU A 39 -5.311 -9.526 -7.141 1.00 10.00 O ATOM 639 CB GLU A 39 -5.379 -6.520 -8.207 1.00 10.00 C ATOM 640 CG GLU A 39 -4.252 -5.804 -7.457 1.00 10.00 C ATOM 641 CD GLU A 39 -3.272 -5.141 -8.445 1.00 10.00 C ATOM 642 OE1 GLU A 39 -3.672 -4.198 -9.170 1.00 10.00 O ATOM 643 OE2 GLU A 39 -2.094 -5.569 -8.518 1.00 10.00 O ATOM 0 H GLU A 39 -6.656 -6.180 -5.600 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.041 -7.873 -7.951 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -4.937 -7.180 -8.954 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -5.966 -5.777 -8.746 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -4.673 -5.049 -6.794 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -3.717 -6.517 -6.830 1.00 10.00 H new ATOM 650 N ASN A 40 -5.262 -8.242 -5.297 1.00 10.00 N ATOM 651 CA ASN A 40 -4.699 -9.222 -4.371 1.00 10.00 C ATOM 652 C ASN A 40 -5.202 -8.987 -2.923 1.00 10.00 C ATOM 653 O ASN A 40 -4.443 -8.529 -2.066 1.00 10.00 O ATOM 654 CB ASN A 40 -3.158 -9.225 -4.467 1.00 10.00 C ATOM 655 CG ASN A 40 -2.581 -10.545 -3.985 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.145 -11.228 -3.141 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.452 -10.962 -4.510 1.00 10.00 N ATOM 0 H ASN A 40 -5.407 -7.333 -4.858 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.048 -10.214 -4.659 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -2.855 -9.048 -5.499 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.752 -8.408 -3.870 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.050 -11.851 -4.214 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -0.977 -10.397 -5.214 1.00 10.00 H new ATOM 664 N PRO A 41 -6.473 -9.296 -2.601 1.00 10.00 N ATOM 665 CA PRO A 41 -7.000 -9.153 -1.239 1.00 10.00 C ATOM 666 C PRO A 41 -6.260 -10.011 -0.196 1.00 10.00 C ATOM 667 O PRO A 41 -6.302 -9.708 0.996 1.00 10.00 O ATOM 668 CB PRO A 41 -8.490 -9.493 -1.340 1.00 10.00 C ATOM 669 CG PRO A 41 -8.561 -10.417 -2.550 1.00 10.00 C ATOM 670 CD PRO A 41 -7.500 -9.836 -3.480 1.00 10.00 C ATOM 0 HA PRO A 41 -6.846 -8.138 -0.872 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.852 -9.985 -0.437 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.097 -8.599 -1.481 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.343 -11.451 -2.283 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.550 -10.408 -3.009 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.091 -10.603 -4.138 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.920 -9.059 -4.119 1.00 10.00 H new ATOM 678 N GLN A 42 -5.539 -11.050 -0.620 1.00 10.00 N ATOM 679 CA GLN A 42 -4.710 -11.905 0.239 1.00 10.00 C ATOM 680 C GLN A 42 -3.391 -11.218 0.611 1.00 10.00 C ATOM 681 O GLN A 42 -2.967 -11.274 1.765 1.00 10.00 O ATOM 682 CB GLN A 42 -4.414 -13.226 -0.486 1.00 10.00 C ATOM 683 CG GLN A 42 -5.671 -13.907 -1.044 1.00 10.00 C ATOM 684 CD GLN A 42 -6.627 -14.388 0.047 1.00 10.00 C ATOM 685 OE1 GLN A 42 -7.567 -13.708 0.438 1.00 10.00 O ATOM 686 NE2 GLN A 42 -6.428 -15.570 0.591 1.00 10.00 N ATOM 0 H GLN A 42 -5.513 -11.330 -1.600 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.262 -12.097 1.159 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.719 -13.036 -1.304 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.916 -13.907 0.204 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.196 -13.209 -1.697 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -5.374 -14.757 -1.659 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -5.650 -16.151 0.278 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -7.052 -15.905 1.325 1.00 10.00 H new ATOM 695 N LEU A 43 -2.758 -10.518 -0.337 1.00 10.00 N ATOM 696 CA LEU A 43 -1.670 -9.580 -0.049 1.00 10.00 C ATOM 697 C LEU A 43 -2.157 -8.433 0.838 1.00 10.00 C ATOM 698 O LEU A 43 -1.412 -7.957 1.686 1.00 10.00 O ATOM 699 CB LEU A 43 -1.131 -8.995 -1.366 1.00 10.00 C ATOM 700 CG LEU A 43 0.074 -8.057 -1.208 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.231 -8.691 -0.436 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.568 -7.612 -2.583 1.00 10.00 C ATOM 0 H LEU A 43 -2.988 -10.587 -1.328 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.883 -10.123 0.475 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.850 -9.817 -2.024 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.935 -8.451 -1.861 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.270 -7.201 -0.627 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.051 -7.977 -0.359 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.894 -8.966 0.563 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.574 -9.582 -0.961 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.423 -6.947 -2.465 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.866 -8.486 -3.163 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.232 -7.086 -3.104 1.00 10.00 H new ATOM 714 N LEU A 44 -3.405 -7.998 0.656 1.00 10.00 N ATOM 715 CA LEU A 44 -3.931 -6.839 1.394 1.00 10.00 C ATOM 716 C LEU A 44 -4.073 -7.143 2.886 1.00 10.00 C ATOM 717 O LEU A 44 -3.557 -6.432 3.746 1.00 10.00 O ATOM 718 CB LEU A 44 -5.279 -6.431 0.791 1.00 10.00 C ATOM 719 CG LEU A 44 -5.801 -5.029 1.157 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.885 -5.076 2.225 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.747 -4.001 1.578 1.00 10.00 C ATOM 0 H LEU A 44 -4.069 -8.424 0.010 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.226 -6.013 1.302 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.200 -6.493 -0.294 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -6.025 -7.164 1.098 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.206 -4.682 0.207 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.220 -4.063 2.448 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.727 -5.665 1.863 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.485 -5.533 3.130 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.235 -3.054 1.811 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.218 -4.363 2.459 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.037 -3.853 0.764 1.00 10.00 H new ATOM 733 N GLN A 45 -4.717 -8.269 3.171 1.00 10.00 N ATOM 734 CA GLN A 45 -4.750 -8.888 4.505 1.00 10.00 C ATOM 735 C GLN A 45 -3.343 -9.075 5.114 1.00 10.00 C ATOM 736 O GLN A 45 -3.138 -8.775 6.290 1.00 10.00 O ATOM 737 CB GLN A 45 -5.487 -10.235 4.430 1.00 10.00 C ATOM 738 CG GLN A 45 -7.007 -10.064 4.277 1.00 10.00 C ATOM 739 CD GLN A 45 -7.666 -11.373 3.849 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.110 -12.186 4.653 1.00 10.00 O ATOM 741 NE2 GLN A 45 -7.730 -11.625 2.561 1.00 10.00 N ATOM 0 H GLN A 45 -5.244 -8.793 2.472 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.286 -8.208 5.167 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.102 -10.810 3.588 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.278 -10.811 5.331 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.436 -9.729 5.222 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.217 -9.289 3.539 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.361 -10.950 1.890 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.148 -12.495 2.232 1.00 10.00 H new ATOM 750 N GLN A 46 -2.349 -9.506 4.328 1.00 10.00 N ATOM 751 CA GLN A 46 -0.963 -9.680 4.797 1.00 10.00 C ATOM 752 C GLN A 46 -0.251 -8.349 5.086 1.00 10.00 C ATOM 753 O GLN A 46 0.425 -8.215 6.105 1.00 10.00 O ATOM 754 CB GLN A 46 -0.186 -10.481 3.744 1.00 10.00 C ATOM 755 CG GLN A 46 -0.484 -11.980 3.871 1.00 10.00 C ATOM 756 CD GLN A 46 0.162 -12.777 2.743 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.266 -13.296 2.851 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.505 -12.893 1.616 1.00 10.00 N ATOM 0 H GLN A 46 -2.481 -9.745 3.345 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.997 -10.217 5.745 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.455 -10.135 2.746 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.883 -10.307 3.864 1.00 10.00 H new ATOM 0 HG2 GLN A 46 -0.118 -12.344 4.831 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.562 -12.140 3.859 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.425 -12.463 1.521 1.00 10.00 H new ATOM 0 HE22 GLN A 46 -0.103 -13.413 0.837 1.00 10.00 H new ATOM 767 N ILE A 47 -0.443 -7.334 4.242 1.00 10.00 N ATOM 768 CA ILE A 47 0.006 -5.962 4.500 1.00 10.00 C ATOM 769 C ILE A 47 -0.664 -5.406 5.762 1.00 10.00 C ATOM 770 O ILE A 47 -0.003 -4.744 6.555 1.00 10.00 O ATOM 771 CB ILE A 47 -0.231 -5.085 3.254 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.813 -5.479 2.184 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.124 -3.586 3.592 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.503 -4.901 0.805 1.00 10.00 C ATOM 0 H ILE A 47 -0.921 -7.442 3.347 1.00 10.00 H new ATOM 0 HA ILE A 47 1.079 -5.957 4.692 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.240 -5.253 2.877 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.798 -5.137 2.502 1.00 10.00 H new ATOM 0 HG13 ILE A 47 0.861 -6.566 2.114 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.296 -2.997 2.691 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.871 -3.328 4.343 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.871 -3.371 3.981 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.272 -5.213 0.098 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.468 -5.264 0.468 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.484 -3.813 0.863 1.00 10.00 H new ATOM 786 N SER A 48 -1.936 -5.724 6.010 1.00 10.00 N ATOM 787 CA SER A 48 -2.653 -5.302 7.227 1.00 10.00 C ATOM 788 C SER A 48 -2.093 -5.960 8.499 1.00 10.00 C ATOM 789 O SER A 48 -2.018 -5.318 9.548 1.00 10.00 O ATOM 790 CB SER A 48 -4.155 -5.596 7.111 1.00 10.00 C ATOM 791 OG SER A 48 -4.717 -4.949 5.980 1.00 10.00 O ATOM 0 H SER A 48 -2.504 -6.283 5.374 1.00 10.00 H new ATOM 0 HA SER A 48 -2.501 -4.226 7.315 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.313 -6.672 7.034 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.665 -5.263 8.015 1.00 10.00 H new ATOM 0 HG SER A 48 -4.374 -5.365 5.161 1.00 10.00 H new ATOM 797 N GLN A 49 -1.645 -7.219 8.409 1.00 10.00 N ATOM 798 CA GLN A 49 -0.963 -7.953 9.488 1.00 10.00 C ATOM 799 C GLN A 49 0.455 -7.430 9.805 1.00 10.00 C ATOM 800 O GLN A 49 0.929 -7.599 10.931 1.00 10.00 O ATOM 801 CB GLN A 49 -0.889 -9.441 9.103 1.00 10.00 C ATOM 802 CG GLN A 49 -2.235 -10.166 9.246 1.00 10.00 C ATOM 803 CD GLN A 49 -2.684 -10.322 10.700 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.992 -10.879 11.544 1.00 10.00 O ATOM 805 NE2 GLN A 49 -3.854 -9.836 11.058 1.00 10.00 N ATOM 0 H GLN A 49 -1.749 -7.773 7.559 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.549 -7.802 10.394 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.544 -9.527 8.073 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.148 -9.936 9.730 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.997 -9.616 8.694 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.160 -11.152 8.788 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -4.444 -9.369 10.370 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -4.170 -9.927 12.024 1.00 10.00 H new ATOM 814 N HIS A 50 1.121 -6.785 8.842 1.00 10.00 N ATOM 815 CA HIS A 50 2.544 -6.399 8.905 1.00 10.00 C ATOM 816 C HIS A 50 2.790 -4.927 8.497 1.00 10.00 C ATOM 817 O HIS A 50 3.836 -4.581 7.941 1.00 10.00 O ATOM 818 CB HIS A 50 3.361 -7.387 8.048 1.00 10.00 C ATOM 819 CG HIS A 50 3.116 -8.847 8.362 1.00 10.00 C ATOM 820 ND1 HIS A 50 3.195 -9.449 9.598 1.00 10.00 N ATOM 821 CD2 HIS A 50 2.759 -9.820 7.467 1.00 10.00 C ATOM 822 CE1 HIS A 50 2.892 -10.750 9.454 1.00 10.00 C ATOM 823 NE2 HIS A 50 2.621 -11.028 8.165 1.00 10.00 N ATOM 0 H HIS A 50 0.675 -6.506 7.968 1.00 10.00 H new ATOM 0 HA HIS A 50 2.875 -6.458 9.942 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.131 -7.212 6.997 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.421 -7.173 8.182 1.00 10.00 H new ATOM 0 HD2 HIS A 50 2.610 -9.681 6.406 1.00 10.00 H new ATOM 0 HE1 HIS A 50 2.869 -11.470 10.258 1.00 10.00 H new ATOM 0 HE2 HIS A 50 2.366 -11.935 7.775 1.00 10.00 H new ATOM 831 N GLN A 51 1.801 -4.057 8.733 1.00 10.00 N ATOM 832 CA GLN A 51 1.691 -2.730 8.113 1.00 10.00 C ATOM 833 C GLN A 51 2.857 -1.777 8.414 1.00 10.00 C ATOM 834 O GLN A 51 3.200 -0.951 7.572 1.00 10.00 O ATOM 835 CB GLN A 51 0.340 -2.113 8.516 1.00 10.00 C ATOM 836 CG GLN A 51 -0.113 -1.050 7.506 1.00 10.00 C ATOM 837 CD GLN A 51 -1.492 -0.463 7.816 1.00 10.00 C ATOM 838 OE1 GLN A 51 -1.997 -0.495 8.932 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.164 0.101 6.834 1.00 10.00 N ATOM 0 H GLN A 51 1.036 -4.261 9.376 1.00 10.00 H new ATOM 0 HA GLN A 51 1.745 -2.875 7.034 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.414 -2.897 8.584 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.424 -1.664 9.506 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.620 -0.244 7.485 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.130 -1.491 6.509 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -1.763 0.139 5.897 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.086 0.500 7.010 1.00 10.00 H new ATOM 848 N GLU A 52 3.507 -1.898 9.575 1.00 10.00 N ATOM 849 CA GLU A 52 4.689 -1.096 9.915 1.00 10.00 C ATOM 850 C GLU A 52 5.837 -1.342 8.917 1.00 10.00 C ATOM 851 O GLU A 52 6.376 -0.388 8.356 1.00 10.00 O ATOM 852 CB GLU A 52 5.100 -1.398 11.368 1.00 10.00 C ATOM 853 CG GLU A 52 5.829 -0.239 12.064 1.00 10.00 C ATOM 854 CD GLU A 52 7.242 0.052 11.518 1.00 10.00 C ATOM 855 OE1 GLU A 52 8.073 -0.884 11.436 1.00 10.00 O ATOM 856 OE2 GLU A 52 7.543 1.232 11.216 1.00 10.00 O ATOM 0 H GLU A 52 3.230 -2.553 10.306 1.00 10.00 H new ATOM 0 HA GLU A 52 4.446 -0.036 9.839 1.00 10.00 H new ATOM 0 HB2 GLU A 52 4.208 -1.650 11.942 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.744 -2.277 11.377 1.00 10.00 H new ATOM 0 HG2 GLU A 52 5.224 0.663 11.968 1.00 10.00 H new ATOM 0 HG3 GLU A 52 5.904 -0.461 13.128 1.00 10.00 H new ATOM 863 N HIS A 53 6.152 -2.609 8.609 1.00 10.00 N ATOM 864 CA HIS A 53 7.189 -2.952 7.629 1.00 10.00 C ATOM 865 C HIS A 53 6.801 -2.526 6.204 1.00 10.00 C ATOM 866 O HIS A 53 7.654 -2.042 5.456 1.00 10.00 O ATOM 867 CB HIS A 53 7.499 -4.457 7.689 1.00 10.00 C ATOM 868 CG HIS A 53 8.595 -4.898 6.741 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.636 -6.081 6.038 1.00 10.00 N ATOM 870 CD2 HIS A 53 9.731 -4.204 6.409 1.00 10.00 C ATOM 871 CE1 HIS A 53 9.753 -6.095 5.296 1.00 10.00 C ATOM 872 NE2 HIS A 53 10.459 -4.967 5.485 1.00 10.00 N ATOM 0 H HIS A 53 5.697 -3.419 9.030 1.00 10.00 H new ATOM 0 HA HIS A 53 8.089 -2.396 7.891 1.00 10.00 H new ATOM 0 HB2 HIS A 53 7.787 -4.718 8.707 1.00 10.00 H new ATOM 0 HB3 HIS A 53 6.590 -5.014 7.462 1.00 10.00 H new ATOM 0 HD2 HIS A 53 10.016 -3.236 6.794 1.00 10.00 H new ATOM 0 HE1 HIS A 53 10.045 -6.900 4.638 1.00 10.00 H new ATOM 0 HE2 HIS A 53 11.345 -4.717 5.045 1.00 10.00 H new ATOM 880 N PHE A 54 5.515 -2.628 5.841 1.00 10.00 N ATOM 881 CA PHE A 54 5.027 -2.104 4.565 1.00 10.00 C ATOM 882 C PHE A 54 5.281 -0.599 4.470 1.00 10.00 C ATOM 883 O PHE A 54 5.924 -0.166 3.519 1.00 10.00 O ATOM 884 CB PHE A 54 3.536 -2.411 4.373 1.00 10.00 C ATOM 885 CG PHE A 54 2.985 -1.907 3.051 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.263 -2.603 1.858 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.199 -0.737 3.006 1.00 10.00 C ATOM 888 CE1 PHE A 54 2.753 -2.137 0.633 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.692 -0.272 1.778 1.00 10.00 C ATOM 890 CZ PHE A 54 1.968 -0.972 0.592 1.00 10.00 C ATOM 0 H PHE A 54 4.797 -3.069 6.415 1.00 10.00 H new ATOM 0 HA PHE A 54 5.578 -2.601 3.766 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.383 -3.488 4.436 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.971 -1.961 5.189 1.00 10.00 H new ATOM 0 HD1 PHE A 54 3.869 -3.496 1.884 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.985 -0.196 3.916 1.00 10.00 H new ATOM 0 HE1 PHE A 54 2.965 -2.676 -0.279 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.090 0.624 1.748 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.578 -0.616 -0.350 1.00 10.00 H new ATOM 900 N ILE A 55 4.853 0.187 5.466 1.00 10.00 N ATOM 901 CA ILE A 55 5.022 1.649 5.482 1.00 10.00 C ATOM 902 C ILE A 55 6.503 2.059 5.422 1.00 10.00 C ATOM 903 O ILE A 55 6.822 3.002 4.703 1.00 10.00 O ATOM 904 CB ILE A 55 4.241 2.304 6.633 1.00 10.00 C ATOM 905 CG1 ILE A 55 2.736 2.178 6.296 1.00 10.00 C ATOM 906 CG2 ILE A 55 4.634 3.783 6.853 1.00 10.00 C ATOM 907 CD1 ILE A 55 1.805 2.633 7.417 1.00 10.00 C ATOM 0 H ILE A 55 4.375 -0.175 6.291 1.00 10.00 H new ATOM 0 HA ILE A 55 4.577 2.042 4.568 1.00 10.00 H new ATOM 0 HB ILE A 55 4.479 1.795 7.567 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.525 2.765 5.402 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.515 1.138 6.054 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.052 4.195 7.677 1.00 10.00 H new ATOM 0 HG22 ILE A 55 5.696 3.846 7.091 1.00 10.00 H new ATOM 0 HG23 ILE A 55 4.432 4.352 5.946 1.00 10.00 H new ATOM 0 HD11 ILE A 55 0.769 2.513 7.101 1.00 10.00 H new ATOM 0 HD12 ILE A 55 1.985 2.030 8.307 1.00 10.00 H new ATOM 0 HD13 ILE A 55 1.995 3.682 7.645 1.00 10.00 H new ATOM 919 N GLN A 56 7.428 1.344 6.074 1.00 10.00 N ATOM 920 CA GLN A 56 8.868 1.614 5.917 1.00 10.00 C ATOM 921 C GLN A 56 9.322 1.496 4.449 1.00 10.00 C ATOM 922 O GLN A 56 9.938 2.422 3.916 1.00 10.00 O ATOM 923 CB GLN A 56 9.711 0.683 6.807 1.00 10.00 C ATOM 924 CG GLN A 56 9.565 0.937 8.317 1.00 10.00 C ATOM 925 CD GLN A 56 9.997 2.329 8.780 1.00 10.00 C ATOM 926 OE1 GLN A 56 10.852 2.989 8.200 1.00 10.00 O ATOM 927 NE2 GLN A 56 9.420 2.834 9.848 1.00 10.00 N ATOM 0 H GLN A 56 7.210 0.578 6.712 1.00 10.00 H new ATOM 0 HA GLN A 56 9.029 2.644 6.236 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.432 -0.350 6.597 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.760 0.792 6.533 1.00 10.00 H new ATOM 0 HG2 GLN A 56 8.523 0.784 8.597 1.00 10.00 H new ATOM 0 HG3 GLN A 56 10.152 0.193 8.854 1.00 10.00 H new ATOM 0 HE21 GLN A 56 8.707 2.299 10.343 1.00 10.00 H new ATOM 0 HE22 GLN A 56 9.686 3.761 10.181 1.00 10.00 H new ATOM 936 N MET A 57 8.967 0.400 3.767 1.00 10.00 N ATOM 937 CA MET A 57 9.346 0.148 2.367 1.00 10.00 C ATOM 938 C MET A 57 8.629 1.085 1.376 1.00 10.00 C ATOM 939 O MET A 57 9.202 1.519 0.379 1.00 10.00 O ATOM 940 CB MET A 57 9.030 -1.313 2.024 1.00 10.00 C ATOM 941 CG MET A 57 9.924 -2.305 2.774 1.00 10.00 C ATOM 942 SD MET A 57 9.776 -4.017 2.188 1.00 10.00 S ATOM 943 CE MET A 57 8.050 -4.374 2.610 1.00 10.00 C ATOM 0 H MET A 57 8.403 -0.346 4.174 1.00 10.00 H new ATOM 0 HA MET A 57 10.413 0.347 2.270 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.986 -1.520 2.262 1.00 10.00 H new ATOM 0 HB3 MET A 57 9.148 -1.463 0.951 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.962 -1.987 2.679 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.677 -2.272 3.835 1.00 10.00 H new ATOM 0 HE1 MET A 57 7.841 -5.428 2.427 1.00 10.00 H new ATOM 0 HE2 MET A 57 7.878 -4.148 3.662 1.00 10.00 H new ATOM 0 HE3 MET A 57 7.391 -3.761 1.995 1.00 10.00 H new ATOM 953 N LEU A 58 7.374 1.415 1.668 1.00 10.00 N ATOM 954 CA LEU A 58 6.499 2.372 0.997 1.00 10.00 C ATOM 955 C LEU A 58 7.002 3.828 1.072 1.00 10.00 C ATOM 956 O LEU A 58 6.790 4.597 0.134 1.00 10.00 O ATOM 957 CB LEU A 58 5.163 2.133 1.698 1.00 10.00 C ATOM 958 CG LEU A 58 3.943 3.011 1.457 1.00 10.00 C ATOM 959 CD1 LEU A 58 3.963 4.252 2.358 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.690 3.336 -0.014 1.00 10.00 C ATOM 0 H LEU A 58 6.898 0.977 2.457 1.00 10.00 H new ATOM 0 HA LEU A 58 6.442 2.225 -0.082 1.00 10.00 H new ATOM 0 HB2 LEU A 58 4.864 1.112 1.460 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.363 2.165 2.769 1.00 10.00 H new ATOM 0 HG LEU A 58 3.077 2.417 1.747 1.00 10.00 H new ATOM 0 HD11 LEU A 58 3.079 4.858 2.162 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.966 3.943 3.403 1.00 10.00 H new ATOM 0 HD13 LEU A 58 4.858 4.838 2.150 1.00 10.00 H new ATOM 0 HD21 LEU A 58 2.804 3.965 -0.101 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.551 3.864 -0.423 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.534 2.411 -0.569 1.00 10.00 H new