USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=8 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 Single : A 20 ASN : amide:sc= -14.6! C(o=-15!,f=-14!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00613) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 46:sc= 1.25 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -2.6! K(o=-2.6!,f=-1.2) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 1.902 8.301 -0.616 1.00 0.00 N ATOM 204 CA VAL A 17 2.442 7.759 0.626 1.00 0.00 C ATOM 205 C VAL A 17 3.958 7.618 0.551 1.00 0.00 C ATOM 206 O VAL A 17 4.678 8.078 1.436 1.00 0.00 O ATOM 207 CB VAL A 17 1.825 6.386 0.954 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.310 6.488 1.037 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.242 5.354 -0.082 1.00 0.00 C ATOM 0 HA VAL A 17 2.185 8.463 1.417 1.00 0.00 H new ATOM 0 HB VAL A 17 2.197 6.062 1.926 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.108 5.509 1.269 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.035 7.195 1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.084 6.833 0.081 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.797 4.390 0.165 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.900 5.669 -1.068 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.328 5.262 -0.087 1.00 0.00 H new ATOM 219 N GLU A 18 4.435 6.979 -0.513 1.00 0.00 N ATOM 220 CA GLU A 18 5.867 6.777 -0.703 1.00 0.00 C ATOM 221 C GLU A 18 6.177 6.409 -2.151 1.00 0.00 C ATOM 222 O GLU A 18 5.305 5.989 -2.912 1.00 0.00 O ATOM 223 CB GLU A 18 6.379 5.681 0.234 1.00 0.00 C ATOM 224 CG GLU A 18 6.857 6.204 1.578 1.00 0.00 C ATOM 225 CD GLU A 18 7.762 7.414 1.445 1.00 0.00 C ATOM 226 OE1 GLU A 18 7.235 8.545 1.399 1.00 0.00 O ATOM 227 OE2 GLU A 18 8.995 7.230 1.387 1.00 0.00 O ATOM 0 H GLU A 18 3.852 6.593 -1.255 1.00 0.00 H new ATOM 0 HA GLU A 18 6.374 7.713 -0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.583 4.954 0.398 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.198 5.152 -0.253 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.994 6.466 2.190 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.391 5.412 2.103 1.00 0.00 H new ATOM 234 N PRO A 19 7.450 6.570 -2.542 1.00 0.00 N ATOM 235 CA PRO A 19 7.906 6.261 -3.901 1.00 0.00 C ATOM 236 C PRO A 19 7.905 4.763 -4.186 1.00 0.00 C ATOM 237 O PRO A 19 8.315 4.326 -5.260 1.00 0.00 O ATOM 238 CB PRO A 19 9.334 6.810 -3.929 1.00 0.00 C ATOM 239 CG PRO A 19 9.775 6.794 -2.506 1.00 0.00 C ATOM 240 CD PRO A 19 8.542 7.066 -1.688 1.00 0.00 C ATOM 0 HA PRO A 19 7.253 6.695 -4.659 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.983 6.194 -4.551 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.362 7.819 -4.341 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.213 5.831 -2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.538 7.551 -2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.572 6.545 -0.731 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.431 8.128 -1.470 1.00 0.00 H new ATOM 248 N ASN A 20 7.441 3.981 -3.216 1.00 0.00 N ATOM 249 CA ASN A 20 7.387 2.531 -3.364 1.00 0.00 C ATOM 250 C ASN A 20 6.117 2.106 -4.094 1.00 0.00 C ATOM 251 O ASN A 20 5.650 0.977 -3.942 1.00 0.00 O ATOM 252 CB ASN A 20 7.451 1.856 -1.992 1.00 0.00 C ATOM 253 CG ASN A 20 8.876 1.620 -1.530 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.199 0.559 -0.994 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.736 2.610 -1.736 1.00 0.00 N ATOM 0 H ASN A 20 7.097 4.327 -2.320 1.00 0.00 H new ATOM 0 HA ASN A 20 8.247 2.218 -3.956 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.933 2.476 -1.261 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.923 0.903 -2.034 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.709 2.509 -1.446 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.424 3.472 -2.184 1.00 0.00 H new ATOM 262 N ASP A 21 5.564 3.016 -4.888 1.00 0.00 N ATOM 263 CA ASP A 21 4.349 2.735 -5.644 1.00 0.00 C ATOM 264 C ASP A 21 4.391 1.330 -6.236 1.00 0.00 C ATOM 265 O ASP A 21 3.397 0.603 -6.209 1.00 0.00 O ATOM 266 CB ASP A 21 4.166 3.767 -6.758 1.00 0.00 C ATOM 267 CG ASP A 21 5.342 3.801 -7.715 1.00 0.00 C ATOM 268 OD1 ASP A 21 6.376 4.406 -7.362 1.00 0.00 O ATOM 269 OD2 ASP A 21 5.227 3.223 -8.816 1.00 0.00 O ATOM 0 H ASP A 21 5.938 3.955 -5.025 1.00 0.00 H new ATOM 0 HA ASP A 21 3.502 2.796 -4.961 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.256 3.540 -7.313 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.032 4.754 -6.316 1.00 0.00 H new ATOM 274 N THR A 22 5.547 0.954 -6.773 1.00 0.00 N ATOM 275 CA THR A 22 5.718 -0.363 -7.375 1.00 0.00 C ATOM 276 C THR A 22 4.895 -1.414 -6.639 1.00 0.00 C ATOM 277 O THR A 22 4.382 -2.354 -7.249 1.00 0.00 O ATOM 278 CB THR A 22 7.197 -0.793 -7.375 1.00 0.00 C ATOM 279 OG1 THR A 22 7.915 -0.076 -8.386 1.00 0.00 O ATOM 280 CG2 THR A 22 7.326 -2.289 -7.619 1.00 0.00 C ATOM 0 H THR A 22 6.379 1.543 -6.804 1.00 0.00 H new ATOM 0 HA THR A 22 5.369 -0.288 -8.405 1.00 0.00 H new ATOM 0 HB THR A 22 7.620 -0.563 -6.397 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.855 -0.353 -8.379 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.379 -2.569 -7.615 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.803 -2.832 -6.832 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.888 -2.539 -8.585 1.00 0.00 H new ATOM 288 N LEU A 23 4.773 -1.251 -5.327 1.00 0.00 N ATOM 289 CA LEU A 23 4.010 -2.187 -4.507 1.00 0.00 C ATOM 290 C LEU A 23 2.524 -2.120 -4.844 1.00 0.00 C ATOM 291 O LEU A 23 1.884 -3.145 -5.074 1.00 0.00 O ATOM 292 CB LEU A 23 4.222 -1.885 -3.023 1.00 0.00 C ATOM 293 CG LEU A 23 5.522 -2.409 -2.410 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.698 -2.127 -3.332 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.754 -1.788 -1.041 1.00 0.00 C ATOM 0 H LEU A 23 5.192 -0.480 -4.807 1.00 0.00 H new ATOM 0 HA LEU A 23 4.367 -3.194 -4.721 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.188 -0.804 -2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.385 -2.305 -2.464 1.00 0.00 H new ATOM 0 HG LEU A 23 5.434 -3.488 -2.287 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.614 -2.507 -2.880 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.535 -2.620 -4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.789 -1.052 -3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.683 -2.172 -0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.821 -0.705 -1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.924 -2.042 -0.381 1.00 0.00 H new ATOM 307 N GLU A 24 1.983 -0.906 -4.874 1.00 0.00 N ATOM 308 CA GLU A 24 0.572 -0.707 -5.184 1.00 0.00 C ATOM 309 C GLU A 24 0.090 -1.733 -6.205 1.00 0.00 C ATOM 310 O GLU A 24 -1.015 -2.266 -6.092 1.00 0.00 O ATOM 311 CB GLU A 24 0.340 0.708 -5.718 1.00 0.00 C ATOM 312 CG GLU A 24 -1.085 0.957 -6.182 1.00 0.00 C ATOM 313 CD GLU A 24 -1.985 1.451 -5.066 1.00 0.00 C ATOM 314 OE1 GLU A 24 -1.463 2.056 -4.106 1.00 0.00 O ATOM 315 OE2 GLU A 24 -3.211 1.233 -5.152 1.00 0.00 O ATOM 0 H GLU A 24 2.500 -0.047 -4.688 1.00 0.00 H new ATOM 0 HA GLU A 24 0.001 -0.839 -4.265 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.590 1.427 -4.938 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.021 0.890 -6.549 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.077 1.690 -6.989 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.495 0.035 -6.593 1.00 0.00 H new ATOM 322 N LYS A 25 0.925 -2.005 -7.202 1.00 0.00 N ATOM 323 CA LYS A 25 0.586 -2.968 -8.243 1.00 0.00 C ATOM 324 C LYS A 25 0.565 -4.388 -7.686 1.00 0.00 C ATOM 325 O LYS A 25 -0.491 -5.013 -7.592 1.00 0.00 O ATOM 326 CB LYS A 25 1.587 -2.876 -9.397 1.00 0.00 C ATOM 327 CG LYS A 25 1.256 -1.789 -10.405 1.00 0.00 C ATOM 328 CD LYS A 25 2.478 -1.387 -11.214 1.00 0.00 C ATOM 329 CE LYS A 25 3.333 -0.376 -10.467 1.00 0.00 C ATOM 330 NZ LYS A 25 4.495 0.077 -11.281 1.00 0.00 N ATOM 0 H LYS A 25 1.842 -1.572 -7.311 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.410 -2.728 -8.614 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.581 -2.692 -8.990 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.626 -3.837 -9.911 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.473 -2.141 -11.077 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.860 -0.917 -9.884 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.073 -2.272 -11.440 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.161 -0.964 -12.167 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.723 0.485 -10.195 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.691 -0.819 -9.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.053 0.765 -10.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.092 -0.741 -11.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.153 0.523 -12.156 1.00 0.00 H new ATOM 344 N VAL A 26 1.739 -4.891 -7.317 1.00 0.00 N ATOM 345 CA VAL A 26 1.855 -6.236 -6.766 1.00 0.00 C ATOM 346 C VAL A 26 0.758 -6.507 -5.742 1.00 0.00 C ATOM 347 O VAL A 26 0.239 -7.619 -5.652 1.00 0.00 O ATOM 348 CB VAL A 26 3.227 -6.454 -6.102 1.00 0.00 C ATOM 349 CG1 VAL A 26 3.162 -6.126 -4.619 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.702 -7.883 -6.320 1.00 0.00 C ATOM 0 H VAL A 26 2.623 -4.387 -7.390 1.00 0.00 H new ATOM 0 HA VAL A 26 1.749 -6.930 -7.600 1.00 0.00 H new ATOM 0 HB VAL A 26 3.947 -5.780 -6.566 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.141 -6.286 -4.168 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.869 -5.084 -4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.429 -6.772 -4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.673 -8.020 -5.844 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.983 -8.576 -5.883 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.791 -8.078 -7.389 1.00 0.00 H new ATOM 360 N PHE A 27 0.410 -5.482 -4.971 1.00 0.00 N ATOM 361 CA PHE A 27 -0.625 -5.609 -3.952 1.00 0.00 C ATOM 362 C PHE A 27 -1.916 -6.157 -4.553 1.00 0.00 C ATOM 363 O PHE A 27 -2.527 -7.076 -4.007 1.00 0.00 O ATOM 364 CB PHE A 27 -0.891 -4.254 -3.293 1.00 0.00 C ATOM 365 CG PHE A 27 -2.050 -4.269 -2.338 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.343 -4.452 -2.800 1.00 0.00 C ATOM 367 CD2 PHE A 27 -1.847 -4.102 -0.978 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.412 -4.465 -1.924 1.00 0.00 C ATOM 369 CE2 PHE A 27 -2.911 -4.115 -0.096 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.196 -4.298 -0.570 1.00 0.00 C ATOM 0 H PHE A 27 0.830 -4.554 -5.033 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.271 -6.310 -3.196 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.005 -3.936 -2.760 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.080 -3.512 -4.069 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.518 -4.586 -3.857 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.845 -3.960 -0.602 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.415 -4.606 -2.298 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.738 -3.982 0.962 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.030 -4.310 0.117 1.00 0.00 H new ATOM 380 N VAL A 28 -2.325 -5.586 -5.681 1.00 0.00 N ATOM 381 CA VAL A 28 -3.543 -6.017 -6.358 1.00 0.00 C ATOM 382 C VAL A 28 -3.219 -6.816 -7.615 1.00 0.00 C ATOM 383 O VAL A 28 -4.111 -7.158 -8.392 1.00 0.00 O ATOM 384 CB VAL A 28 -4.427 -4.815 -6.740 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.640 -3.816 -7.574 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.668 -5.283 -7.485 1.00 0.00 C ATOM 0 H VAL A 28 -1.831 -4.824 -6.146 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.087 -6.651 -5.658 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.746 -4.316 -5.825 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.281 -2.974 -7.834 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.785 -3.457 -7.001 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.289 -4.300 -8.485 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.282 -4.421 -7.747 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.371 -5.807 -8.393 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.242 -5.957 -6.849 1.00 0.00 H new ATOM 396 N SER A 29 -1.938 -7.110 -7.809 1.00 0.00 N ATOM 397 CA SER A 29 -1.495 -7.867 -8.975 1.00 0.00 C ATOM 398 C SER A 29 -1.190 -9.313 -8.599 1.00 0.00 C ATOM 399 O SER A 29 -1.628 -10.247 -9.271 1.00 0.00 O ATOM 400 CB SER A 29 -0.256 -7.215 -9.592 1.00 0.00 C ATOM 401 OG SER A 29 -0.160 -7.510 -10.975 1.00 0.00 O ATOM 0 H SER A 29 -1.188 -6.836 -7.174 1.00 0.00 H new ATOM 0 HA SER A 29 -2.301 -7.863 -9.708 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.300 -6.135 -9.449 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.638 -7.568 -9.079 1.00 0.00 H new ATOM 0 HG SER A 29 0.639 -7.081 -11.346 1.00 0.00 H new ATOM 407 N VAL A 30 -0.434 -9.491 -7.520 1.00 0.00 N ATOM 408 CA VAL A 30 -0.070 -10.823 -7.053 1.00 0.00 C ATOM 409 C VAL A 30 -0.861 -11.204 -5.807 1.00 0.00 C ATOM 410 O VAL A 30 -1.380 -12.316 -5.703 1.00 0.00 O ATOM 411 CB VAL A 30 1.436 -10.916 -6.740 1.00 0.00 C ATOM 412 CG1 VAL A 30 2.240 -10.096 -7.737 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.712 -10.460 -5.316 1.00 0.00 C ATOM 0 H VAL A 30 -0.062 -8.729 -6.953 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.310 -11.517 -7.858 1.00 0.00 H new ATOM 0 HB VAL A 30 1.745 -11.957 -6.830 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.301 -10.174 -7.500 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.064 -10.474 -8.744 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.931 -9.052 -7.682 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.780 -10.532 -5.111 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.388 -9.426 -5.196 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.165 -11.095 -4.618 1.00 0.00 H new ATOM 423 N THR A 31 -0.950 -10.274 -4.862 1.00 0.00 N ATOM 424 CA THR A 31 -1.678 -10.512 -3.622 1.00 0.00 C ATOM 425 C THR A 31 -1.738 -9.250 -2.769 1.00 0.00 C ATOM 426 O THR A 31 -0.864 -8.386 -2.856 1.00 0.00 O ATOM 427 CB THR A 31 -1.032 -11.643 -2.800 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.830 -11.925 -1.644 1.00 0.00 O ATOM 429 CG2 THR A 31 0.377 -11.263 -2.369 1.00 0.00 C ATOM 0 H THR A 31 -0.527 -9.349 -4.932 1.00 0.00 H new ATOM 0 HA THR A 31 -2.689 -10.807 -3.901 1.00 0.00 H new ATOM 0 HB THR A 31 -0.975 -12.532 -3.428 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.414 -12.646 -1.127 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.812 -12.077 -1.790 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.990 -11.077 -3.251 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.340 -10.362 -1.757 1.00 0.00 H new ATOM 437 N LYS A 32 -2.774 -9.148 -1.943 1.00 0.00 N ATOM 438 CA LYS A 32 -2.947 -7.992 -1.071 1.00 0.00 C ATOM 439 C LYS A 32 -2.108 -8.133 0.194 1.00 0.00 C ATOM 440 O LYS A 32 -1.549 -7.156 0.692 1.00 0.00 O ATOM 441 CB LYS A 32 -4.423 -7.824 -0.701 1.00 0.00 C ATOM 442 CG LYS A 32 -5.334 -7.640 -1.902 1.00 0.00 C ATOM 443 CD LYS A 32 -6.784 -7.472 -1.481 1.00 0.00 C ATOM 444 CE LYS A 32 -7.624 -6.874 -2.599 1.00 0.00 C ATOM 445 NZ LYS A 32 -7.691 -7.775 -3.784 1.00 0.00 N ATOM 0 H LYS A 32 -3.507 -9.852 -1.859 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.610 -7.107 -1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.750 -8.699 -0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.528 -6.963 -0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.016 -6.766 -2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.244 -8.501 -2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.195 -8.440 -1.194 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.837 -6.830 -0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.632 -6.680 -2.232 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.203 -5.914 -2.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.286 -7.340 -4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.733 -7.926 -4.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.101 -8.689 -3.503 1.00 0.00 H new ATOM 459 N TYR A 33 -2.022 -9.355 0.708 1.00 0.00 N ATOM 460 CA TYR A 33 -1.251 -9.624 1.916 1.00 0.00 C ATOM 461 C TYR A 33 -0.043 -10.504 1.607 1.00 0.00 C ATOM 462 O TYR A 33 -0.066 -11.721 1.792 1.00 0.00 O ATOM 463 CB TYR A 33 -2.132 -10.299 2.969 1.00 0.00 C ATOM 464 CG TYR A 33 -3.181 -9.384 3.557 1.00 0.00 C ATOM 465 CD1 TYR A 33 -4.228 -8.904 2.780 1.00 0.00 C ATOM 466 CD2 TYR A 33 -3.127 -8.999 4.892 1.00 0.00 C ATOM 467 CE1 TYR A 33 -5.189 -8.067 3.313 1.00 0.00 C ATOM 468 CE2 TYR A 33 -4.084 -8.164 5.434 1.00 0.00 C ATOM 469 CZ TYR A 33 -5.113 -7.700 4.641 1.00 0.00 C ATOM 470 OH TYR A 33 -6.069 -6.867 5.176 1.00 0.00 O ATOM 0 H TYR A 33 -2.477 -10.175 0.307 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.893 -8.672 2.308 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.625 -11.161 2.520 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.499 -10.676 3.772 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.292 -9.190 1.741 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.322 -9.359 5.516 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.995 -7.702 2.694 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.027 -7.876 6.473 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.871 -6.707 6.122 1.00 0.00 H new ATOM 480 N PRO A 34 1.038 -9.874 1.126 1.00 0.00 N ATOM 481 CA PRO A 34 2.277 -10.578 0.781 1.00 0.00 C ATOM 482 C PRO A 34 3.008 -11.100 2.013 1.00 0.00 C ATOM 483 O PRO A 34 2.663 -10.757 3.144 1.00 0.00 O ATOM 484 CB PRO A 34 3.112 -9.505 0.078 1.00 0.00 C ATOM 485 CG PRO A 34 2.602 -8.214 0.619 1.00 0.00 C ATOM 486 CD PRO A 34 1.136 -8.425 0.880 1.00 0.00 C ATOM 0 HA PRO A 34 2.088 -11.459 0.168 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.174 -9.630 0.287 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.992 -9.556 -1.004 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.126 -7.940 1.535 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.759 -7.403 -0.093 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.794 -7.848 1.739 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.528 -8.120 0.028 1.00 0.00 H new ATOM 494 N ASP A 35 4.020 -11.931 1.787 1.00 0.00 N ATOM 495 CA ASP A 35 4.802 -12.499 2.879 1.00 0.00 C ATOM 496 C ASP A 35 6.292 -12.252 2.667 1.00 0.00 C ATOM 497 O ASP A 35 6.708 -11.779 1.609 1.00 0.00 O ATOM 498 CB ASP A 35 4.533 -14.000 3.000 1.00 0.00 C ATOM 499 CG ASP A 35 4.678 -14.501 4.423 1.00 0.00 C ATOM 500 OD1 ASP A 35 3.674 -14.479 5.166 1.00 0.00 O ATOM 501 OD2 ASP A 35 5.795 -14.917 4.794 1.00 0.00 O ATOM 0 H ASP A 35 4.318 -12.226 0.857 1.00 0.00 H new ATOM 0 HA ASP A 35 4.499 -12.008 3.804 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.526 -14.216 2.643 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.223 -14.543 2.355 1.00 0.00 H new ATOM 506 N GLU A 36 7.091 -12.574 3.680 1.00 0.00 N ATOM 507 CA GLU A 36 8.534 -12.385 3.604 1.00 0.00 C ATOM 508 C GLU A 36 9.056 -12.730 2.211 1.00 0.00 C ATOM 509 O GLU A 36 9.872 -12.004 1.644 1.00 0.00 O ATOM 510 CB GLU A 36 9.240 -13.246 4.653 1.00 0.00 C ATOM 511 CG GLU A 36 10.734 -12.986 4.749 1.00 0.00 C ATOM 512 CD GLU A 36 11.366 -13.655 5.954 1.00 0.00 C ATOM 513 OE1 GLU A 36 11.238 -13.109 7.070 1.00 0.00 O ATOM 514 OE2 GLU A 36 11.989 -14.724 5.782 1.00 0.00 O ATOM 0 H GLU A 36 6.763 -12.967 4.562 1.00 0.00 H new ATOM 0 HA GLU A 36 8.748 -11.335 3.803 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.785 -13.064 5.626 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.077 -14.298 4.417 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.221 -13.345 3.842 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.909 -11.911 4.801 1.00 0.00 H new ATOM 521 N LYS A 37 8.579 -13.844 1.667 1.00 0.00 N ATOM 522 CA LYS A 37 8.994 -14.287 0.342 1.00 0.00 C ATOM 523 C LYS A 37 9.033 -13.117 -0.636 1.00 0.00 C ATOM 524 O LYS A 37 10.045 -12.881 -1.296 1.00 0.00 O ATOM 525 CB LYS A 37 8.045 -15.369 -0.178 1.00 0.00 C ATOM 526 CG LYS A 37 6.623 -14.879 -0.393 1.00 0.00 C ATOM 527 CD LYS A 37 5.640 -16.035 -0.471 1.00 0.00 C ATOM 528 CE LYS A 37 4.201 -15.544 -0.464 1.00 0.00 C ATOM 529 NZ LYS A 37 3.283 -16.507 -1.133 1.00 0.00 N ATOM 0 H LYS A 37 7.904 -14.457 2.124 1.00 0.00 H new ATOM 0 HA LYS A 37 9.998 -14.703 0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.432 -15.758 -1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.031 -16.199 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.339 -14.214 0.422 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.573 -14.296 -1.312 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.825 -16.611 -1.378 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.800 -16.708 0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.876 -15.387 0.564 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.144 -14.579 -0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.312 -16.136 -1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.578 -16.638 -2.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.318 -17.421 -0.638 1.00 0.00 H new ATOM 543 N ARG A 38 7.925 -12.388 -0.723 1.00 0.00 N ATOM 544 CA ARG A 38 7.833 -11.243 -1.620 1.00 0.00 C ATOM 545 C ARG A 38 8.679 -10.081 -1.108 1.00 0.00 C ATOM 546 O ARG A 38 9.433 -9.468 -1.864 1.00 0.00 O ATOM 547 CB ARG A 38 6.376 -10.800 -1.768 1.00 0.00 C ATOM 548 CG ARG A 38 6.068 -10.155 -3.110 1.00 0.00 C ATOM 549 CD ARG A 38 4.605 -10.325 -3.487 1.00 0.00 C ATOM 550 NE ARG A 38 4.303 -11.692 -3.904 1.00 0.00 N ATOM 551 CZ ARG A 38 4.776 -12.243 -5.016 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.571 -11.548 -5.818 1.00 0.00 N ATOM 553 NH2 ARG A 38 4.456 -13.493 -5.327 1.00 0.00 N ATOM 0 H ARG A 38 7.079 -12.570 -0.183 1.00 0.00 H new ATOM 0 HA ARG A 38 8.215 -11.546 -2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.727 -11.665 -1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.137 -10.095 -0.972 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.314 -9.094 -3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.698 -10.599 -3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 38 3.978 -10.059 -2.636 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.356 -9.636 -4.294 1.00 0.00 H new ATOM 0 HE ARG A 38 3.695 -12.254 -3.308 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.821 -10.588 -5.582 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.933 -11.974 -6.671 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.846 -14.031 -4.712 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.820 -13.915 -6.181 1.00 0.00 H new ATOM 567 N LEU A 39 8.549 -9.785 0.180 1.00 0.00 N ATOM 568 CA LEU A 39 9.302 -8.696 0.795 1.00 0.00 C ATOM 569 C LEU A 39 10.775 -8.767 0.408 1.00 0.00 C ATOM 570 O LEU A 39 11.434 -7.741 0.237 1.00 0.00 O ATOM 571 CB LEU A 39 9.159 -8.747 2.317 1.00 0.00 C ATOM 572 CG LEU A 39 7.940 -8.033 2.901 1.00 0.00 C ATOM 573 CD1 LEU A 39 7.862 -6.604 2.388 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.665 -8.793 2.565 1.00 0.00 C ATOM 0 H LEU A 39 7.930 -10.283 0.819 1.00 0.00 H new ATOM 0 HA LEU A 39 8.895 -7.753 0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.124 -9.792 2.624 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.056 -8.314 2.761 1.00 0.00 H new ATOM 0 HG LEU A 39 8.046 -8.002 3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.988 -6.112 2.814 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.762 -6.063 2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.780 -6.612 1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.807 -8.270 2.989 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.553 -8.856 1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.720 -9.798 2.983 1.00 0.00 H new ATOM 586 N LYS A 40 11.287 -9.985 0.268 1.00 0.00 N ATOM 587 CA LYS A 40 12.682 -10.191 -0.102 1.00 0.00 C ATOM 588 C LYS A 40 13.013 -9.466 -1.403 1.00 0.00 C ATOM 589 O LYS A 40 13.934 -8.652 -1.454 1.00 0.00 O ATOM 590 CB LYS A 40 12.976 -11.686 -0.250 1.00 0.00 C ATOM 591 CG LYS A 40 12.915 -12.451 1.060 1.00 0.00 C ATOM 592 CD LYS A 40 14.266 -12.476 1.755 1.00 0.00 C ATOM 593 CE LYS A 40 14.367 -13.634 2.736 1.00 0.00 C ATOM 594 NZ LYS A 40 15.781 -13.935 3.094 1.00 0.00 N ATOM 0 H LYS A 40 10.756 -10.845 0.405 1.00 0.00 H new ATOM 0 HA LYS A 40 13.307 -9.780 0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.261 -12.121 -0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.966 -11.811 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.176 -11.992 1.716 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.583 -13.472 0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 40 15.058 -12.558 1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.422 -11.535 2.283 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.807 -13.395 3.640 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.906 -14.520 2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 15.808 -14.730 3.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.310 -14.188 2.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 16.214 -13.097 3.533 1.00 0.00 H new ATOM 608 N GLY A 41 12.254 -9.767 -2.452 1.00 0.00 N ATOM 609 CA GLY A 41 12.481 -9.134 -3.738 1.00 0.00 C ATOM 610 C GLY A 41 12.436 -7.621 -3.655 1.00 0.00 C ATOM 611 O GLY A 41 13.455 -6.951 -3.831 1.00 0.00 O ATOM 0 H GLY A 41 11.486 -10.438 -2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.451 -9.445 -4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.728 -9.479 -4.447 1.00 0.00 H new ATOM 615 N LEU A 42 11.253 -7.079 -3.389 1.00 0.00 N ATOM 616 CA LEU A 42 11.078 -5.635 -3.285 1.00 0.00 C ATOM 617 C LEU A 42 12.199 -5.009 -2.462 1.00 0.00 C ATOM 618 O LEU A 42 12.807 -4.021 -2.873 1.00 0.00 O ATOM 619 CB LEU A 42 9.723 -5.309 -2.654 1.00 0.00 C ATOM 620 CG LEU A 42 8.500 -5.505 -3.550 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.220 -5.407 -2.736 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.497 -4.483 -4.678 1.00 0.00 C ATOM 0 H LEU A 42 10.400 -7.618 -3.241 1.00 0.00 H new ATOM 0 HA LEU A 42 11.113 -5.216 -4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.600 -5.928 -1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.741 -4.272 -2.320 1.00 0.00 H new ATOM 0 HG LEU A 42 8.551 -6.501 -3.989 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.360 -5.549 -3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.220 -6.177 -1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.161 -4.424 -2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.620 -4.637 -5.306 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.471 -3.478 -4.258 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.399 -4.602 -5.279 1.00 0.00 H new ATOM 634 N SER A 43 12.469 -5.592 -1.298 1.00 0.00 N ATOM 635 CA SER A 43 13.516 -5.090 -0.416 1.00 0.00 C ATOM 636 C SER A 43 14.744 -4.667 -1.217 1.00 0.00 C ATOM 637 O SER A 43 15.413 -3.690 -0.879 1.00 0.00 O ATOM 638 CB SER A 43 13.904 -6.159 0.608 1.00 0.00 C ATOM 639 OG SER A 43 15.033 -5.754 1.363 1.00 0.00 O ATOM 0 H SER A 43 11.977 -6.412 -0.944 1.00 0.00 H new ATOM 0 HA SER A 43 13.128 -4.217 0.109 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.064 -6.349 1.276 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.122 -7.096 0.096 1.00 0.00 H new ATOM 0 HG SER A 43 14.917 -4.825 1.651 1.00 0.00 H new ATOM 645 N LYS A 44 15.034 -5.409 -2.280 1.00 0.00 N ATOM 646 CA LYS A 44 16.180 -5.112 -3.131 1.00 0.00 C ATOM 647 C LYS A 44 15.803 -4.116 -4.223 1.00 0.00 C ATOM 648 O LYS A 44 16.521 -3.148 -4.467 1.00 0.00 O ATOM 649 CB LYS A 44 16.719 -6.398 -3.762 1.00 0.00 C ATOM 650 CG LYS A 44 18.015 -6.201 -4.530 1.00 0.00 C ATOM 651 CD LYS A 44 19.200 -6.048 -3.592 1.00 0.00 C ATOM 652 CE LYS A 44 20.516 -6.025 -4.355 1.00 0.00 C ATOM 653 NZ LYS A 44 21.054 -7.396 -4.574 1.00 0.00 N ATOM 0 H LYS A 44 14.491 -6.221 -2.573 1.00 0.00 H new ATOM 0 HA LYS A 44 16.957 -4.666 -2.510 1.00 0.00 H new ATOM 0 HB2 LYS A 44 16.880 -7.138 -2.978 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.965 -6.806 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.180 -7.052 -5.191 1.00 0.00 H new ATOM 0 HG3 LYS A 44 17.934 -5.317 -5.162 1.00 0.00 H new ATOM 0 HD2 LYS A 44 19.095 -5.127 -3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.207 -6.870 -2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.369 -5.534 -5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 44 21.246 -5.432 -3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 21.951 -7.337 -5.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 21.218 -7.855 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 20.369 -7.954 -5.123 1.00 0.00 H new ATOM 667 N GLN A 45 14.671 -4.361 -4.876 1.00 0.00 N ATOM 668 CA GLN A 45 14.199 -3.485 -5.941 1.00 0.00 C ATOM 669 C GLN A 45 14.235 -2.025 -5.501 1.00 0.00 C ATOM 670 O GLN A 45 14.936 -1.204 -6.095 1.00 0.00 O ATOM 671 CB GLN A 45 12.778 -3.870 -6.355 1.00 0.00 C ATOM 672 CG GLN A 45 12.257 -3.083 -7.547 1.00 0.00 C ATOM 673 CD GLN A 45 11.267 -3.873 -8.380 1.00 0.00 C ATOM 674 OE1 GLN A 45 11.604 -4.380 -9.451 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.037 -3.981 -7.893 1.00 0.00 N ATOM 0 H GLN A 45 14.064 -5.159 -4.686 1.00 0.00 H new ATOM 0 HA GLN A 45 14.864 -3.604 -6.796 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.754 -4.933 -6.594 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.108 -3.718 -5.509 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.781 -2.169 -7.194 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.096 -2.783 -8.175 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.801 -3.545 -7.002 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.327 -4.500 -8.410 1.00 0.00 H new ATOM 684 N LEU A 46 13.477 -1.708 -4.458 1.00 0.00 N ATOM 685 CA LEU A 46 13.422 -0.346 -3.938 1.00 0.00 C ATOM 686 C LEU A 46 14.461 -0.139 -2.841 1.00 0.00 C ATOM 687 O LEU A 46 14.292 0.707 -1.963 1.00 0.00 O ATOM 688 CB LEU A 46 12.024 -0.042 -3.396 1.00 0.00 C ATOM 689 CG LEU A 46 10.877 -0.148 -4.402 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.579 -0.510 -3.695 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.721 1.155 -5.172 1.00 0.00 C ATOM 0 H LEU A 46 12.892 -2.375 -3.955 1.00 0.00 H new ATOM 0 HA LEU A 46 13.644 0.338 -4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.820 -0.723 -2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.027 0.967 -2.984 1.00 0.00 H new ATOM 0 HG LEU A 46 11.114 -0.940 -5.112 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.774 -0.581 -4.426 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.695 -1.468 -3.189 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.337 0.260 -2.962 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.900 1.061 -5.883 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.507 1.966 -4.476 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.644 1.373 -5.710 1.00 0.00 H new ATOM 703 N ASP A 47 15.536 -0.917 -2.897 1.00 0.00 N ATOM 704 CA ASP A 47 16.605 -0.818 -1.910 1.00 0.00 C ATOM 705 C ASP A 47 16.038 -0.541 -0.521 1.00 0.00 C ATOM 706 O ASP A 47 16.588 0.257 0.236 1.00 0.00 O ATOM 707 CB ASP A 47 17.589 0.286 -2.302 1.00 0.00 C ATOM 708 CG ASP A 47 18.419 -0.083 -3.516 1.00 0.00 C ATOM 709 OD1 ASP A 47 17.868 -0.716 -4.441 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.618 0.262 -3.541 1.00 0.00 O ATOM 0 H ASP A 47 15.691 -1.624 -3.616 1.00 0.00 H new ATOM 0 HA ASP A 47 17.132 -1.772 -1.884 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.038 1.204 -2.507 1.00 0.00 H new ATOM 0 HB3 ASP A 47 18.252 0.493 -1.462 1.00 0.00 H new ATOM 715 N TRP A 48 14.935 -1.206 -0.196 1.00 0.00 N ATOM 716 CA TRP A 48 14.293 -1.031 1.102 1.00 0.00 C ATOM 717 C TRP A 48 14.533 -2.242 1.997 1.00 0.00 C ATOM 718 O TRP A 48 15.237 -3.177 1.615 1.00 0.00 O ATOM 719 CB TRP A 48 12.791 -0.803 0.924 1.00 0.00 C ATOM 720 CG TRP A 48 12.422 0.643 0.781 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.240 1.662 0.385 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.141 1.230 1.036 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.545 2.847 0.378 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.255 2.609 0.772 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.909 0.725 1.458 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.184 3.486 0.919 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.847 1.596 1.604 1.00 0.00 C ATOM 728 CH2 TRP A 48 8.989 2.964 1.335 1.00 0.00 C ATOM 0 H TRP A 48 14.467 -1.870 -0.812 1.00 0.00 H new ATOM 0 HA TRP A 48 14.733 -0.156 1.581 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.450 -1.346 0.043 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.263 -1.222 1.781 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.280 1.553 0.117 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.928 3.757 0.121 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.789 -0.328 1.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.292 4.540 0.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.890 1.216 1.931 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.139 3.619 1.458 1.00 0.00 H new ATOM 739 N SER A 49 13.944 -2.219 3.188 1.00 0.00 N ATOM 740 CA SER A 49 14.097 -3.314 4.138 1.00 0.00 C ATOM 741 C SER A 49 12.777 -4.053 4.333 1.00 0.00 C ATOM 742 O SER A 49 11.701 -3.466 4.221 1.00 0.00 O ATOM 743 CB SER A 49 14.602 -2.785 5.481 1.00 0.00 C ATOM 744 OG SER A 49 15.823 -2.082 5.326 1.00 0.00 O ATOM 0 H SER A 49 13.356 -1.454 3.518 1.00 0.00 H new ATOM 0 HA SER A 49 14.828 -4.014 3.733 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.853 -2.127 5.921 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.742 -3.615 6.173 1.00 0.00 H new ATOM 0 HG SER A 49 16.124 -1.753 6.199 1.00 0.00 H new ATOM 750 N VAL A 50 12.867 -5.346 4.627 1.00 0.00 N ATOM 751 CA VAL A 50 11.681 -6.167 4.840 1.00 0.00 C ATOM 752 C VAL A 50 10.741 -5.522 5.852 1.00 0.00 C ATOM 753 O VAL A 50 9.520 -5.625 5.734 1.00 0.00 O ATOM 754 CB VAL A 50 12.055 -7.578 5.330 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.973 -7.498 6.540 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.803 -8.379 5.653 1.00 0.00 C ATOM 0 H VAL A 50 13.750 -5.848 4.723 1.00 0.00 H new ATOM 0 HA VAL A 50 11.175 -6.247 3.878 1.00 0.00 H new ATOM 0 HB VAL A 50 12.591 -8.090 4.531 1.00 0.00 H new ATOM 0 HG11 VAL A 50 13.226 -8.505 6.872 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.885 -6.965 6.270 1.00 0.00 H new ATOM 0 HG13 VAL A 50 12.467 -6.967 7.346 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.086 -9.374 5.998 1.00 0.00 H new ATOM 0 HG22 VAL A 50 10.238 -7.871 6.435 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.187 -8.467 4.758 1.00 0.00 H new ATOM 766 N ARG A 51 11.318 -4.856 6.847 1.00 0.00 N ATOM 767 CA ARG A 51 10.532 -4.195 7.881 1.00 0.00 C ATOM 768 C ARG A 51 10.007 -2.849 7.388 1.00 0.00 C ATOM 769 O ARG A 51 8.894 -2.444 7.722 1.00 0.00 O ATOM 770 CB ARG A 51 11.374 -3.994 9.142 1.00 0.00 C ATOM 771 CG ARG A 51 12.654 -3.210 8.902 1.00 0.00 C ATOM 772 CD ARG A 51 13.290 -2.768 10.210 1.00 0.00 C ATOM 773 NE ARG A 51 13.912 -3.881 10.921 1.00 0.00 N ATOM 774 CZ ARG A 51 14.395 -3.788 12.155 1.00 0.00 C ATOM 775 NH1 ARG A 51 14.329 -2.637 12.811 1.00 0.00 N ATOM 776 NH2 ARG A 51 14.947 -4.846 12.735 1.00 0.00 N ATOM 0 H ARG A 51 12.327 -4.760 6.959 1.00 0.00 H new ATOM 0 HA ARG A 51 9.681 -4.833 8.118 1.00 0.00 H new ATOM 0 HB2 ARG A 51 10.775 -3.474 9.890 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.628 -4.969 9.558 1.00 0.00 H new ATOM 0 HG2 ARG A 51 13.359 -3.825 8.343 1.00 0.00 H new ATOM 0 HG3 ARG A 51 12.437 -2.336 8.288 1.00 0.00 H new ATOM 0 HD2 ARG A 51 14.040 -2.003 10.008 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.531 -2.311 10.845 1.00 0.00 H new ATOM 0 HE ARG A 51 13.979 -4.780 10.444 1.00 0.00 H new ATOM 0 HH11 ARG A 51 13.907 -1.821 12.368 1.00 0.00 H new ATOM 0 HH12 ARG A 51 14.700 -2.568 13.758 1.00 0.00 H new ATOM 0 HH21 ARG A 51 15.001 -5.732 12.233 1.00 0.00 H new ATOM 0 HH22 ARG A 51 15.317 -4.773 13.683 1.00 0.00 H new ATOM 790 N LYS A 52 10.817 -2.161 6.591 1.00 0.00 N ATOM 791 CA LYS A 52 10.436 -0.861 6.050 1.00 0.00 C ATOM 792 C LYS A 52 9.257 -0.996 5.091 1.00 0.00 C ATOM 793 O LYS A 52 8.274 -0.261 5.195 1.00 0.00 O ATOM 794 CB LYS A 52 11.622 -0.218 5.329 1.00 0.00 C ATOM 795 CG LYS A 52 11.360 1.208 4.878 1.00 0.00 C ATOM 796 CD LYS A 52 12.606 1.844 4.286 1.00 0.00 C ATOM 797 CE LYS A 52 12.426 3.341 4.084 1.00 0.00 C ATOM 798 NZ LYS A 52 12.772 4.112 5.311 1.00 0.00 N ATOM 0 H LYS A 52 11.742 -2.482 6.305 1.00 0.00 H new ATOM 0 HA LYS A 52 10.135 -0.223 6.881 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.487 -0.227 5.992 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.879 -0.823 4.460 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.560 1.215 4.138 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.015 1.801 5.725 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.456 1.664 4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.838 1.372 3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.053 3.674 3.257 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.393 3.548 3.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.636 5.128 5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.157 3.813 6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.765 3.935 5.564 1.00 0.00 H new ATOM 812 N ILE A 53 9.361 -1.938 4.161 1.00 0.00 N ATOM 813 CA ILE A 53 8.302 -2.169 3.186 1.00 0.00 C ATOM 814 C ILE A 53 6.987 -2.515 3.875 1.00 0.00 C ATOM 815 O ILE A 53 5.959 -1.888 3.621 1.00 0.00 O ATOM 816 CB ILE A 53 8.672 -3.303 2.212 1.00 0.00 C ATOM 817 CG1 ILE A 53 9.899 -2.915 1.384 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.494 -3.626 1.304 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.552 -4.087 0.685 1.00 0.00 C ATOM 0 H ILE A 53 10.168 -2.554 4.062 1.00 0.00 H new ATOM 0 HA ILE A 53 8.182 -1.243 2.624 1.00 0.00 H new ATOM 0 HB ILE A 53 8.915 -4.194 2.791 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.605 -2.176 0.639 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.631 -2.437 2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 53 7.771 -4.429 0.621 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.644 -3.941 1.909 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.223 -2.740 0.731 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.414 -3.738 0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.877 -4.817 1.426 1.00 0.00 H new ATOM 0 HD13 ILE A 53 9.836 -4.552 0.007 1.00 0.00 H new ATOM 831 N GLN A 54 7.028 -3.514 4.750 1.00 0.00 N ATOM 832 CA GLN A 54 5.839 -3.942 5.478 1.00 0.00 C ATOM 833 C GLN A 54 4.967 -2.746 5.846 1.00 0.00 C ATOM 834 O GLN A 54 3.753 -2.762 5.635 1.00 0.00 O ATOM 835 CB GLN A 54 6.236 -4.707 6.741 1.00 0.00 C ATOM 836 CG GLN A 54 6.755 -6.109 6.465 1.00 0.00 C ATOM 837 CD GLN A 54 5.653 -7.150 6.460 1.00 0.00 C ATOM 838 OE1 GLN A 54 4.637 -6.991 5.783 1.00 0.00 O ATOM 839 NE2 GLN A 54 5.849 -8.223 7.217 1.00 0.00 N ATOM 0 H GLN A 54 7.872 -4.042 4.972 1.00 0.00 H new ATOM 0 HA GLN A 54 5.264 -4.602 4.829 1.00 0.00 H new ATOM 0 HB2 GLN A 54 7.003 -4.143 7.272 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.372 -4.772 7.403 1.00 0.00 H new ATOM 0 HG2 GLN A 54 7.264 -6.120 5.501 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.495 -6.373 7.220 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.707 -8.313 7.762 1.00 0.00 H new ATOM 0 HE22 GLN A 54 5.142 -8.957 7.254 1.00 0.00 H new ATOM 848 N CYS A 55 5.592 -1.712 6.397 1.00 0.00 N ATOM 849 CA CYS A 55 4.872 -0.508 6.796 1.00 0.00 C ATOM 850 C CYS A 55 4.027 0.028 5.644 1.00 0.00 C ATOM 851 O CYS A 55 2.869 0.399 5.832 1.00 0.00 O ATOM 852 CB CYS A 55 5.854 0.566 7.267 1.00 0.00 C ATOM 853 SG CYS A 55 5.113 1.830 8.326 1.00 0.00 S ATOM 0 H CYS A 55 6.595 -1.683 6.578 1.00 0.00 H new ATOM 0 HA CYS A 55 4.207 -0.768 7.619 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.669 0.086 7.809 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.293 1.050 6.394 1.00 0.00 H new ATOM 0 HG CYS A 55 6.022 2.692 8.674 1.00 0.00 H new ATOM 859 N TRP A 56 4.616 0.065 4.454 1.00 0.00 N ATOM 860 CA TRP A 56 3.918 0.557 3.272 1.00 0.00 C ATOM 861 C TRP A 56 2.617 -0.207 3.050 1.00 0.00 C ATOM 862 O TRP A 56 1.541 0.387 2.980 1.00 0.00 O ATOM 863 CB TRP A 56 4.813 0.434 2.038 1.00 0.00 C ATOM 864 CG TRP A 56 4.324 1.233 0.868 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.678 2.512 0.544 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.392 0.808 -0.132 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.022 2.907 -0.597 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.227 1.879 -1.031 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.681 -0.375 -0.356 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.381 1.801 -2.134 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.842 -0.450 -1.450 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.698 0.632 -2.329 1.00 0.00 C ATOM 0 H TRP A 56 5.574 -0.239 4.282 1.00 0.00 H new ATOM 0 HA TRP A 56 3.677 1.608 3.434 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.821 0.759 2.295 1.00 0.00 H new ATOM 0 HB3 TRP A 56 4.880 -0.615 1.750 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.372 3.123 1.103 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.112 3.818 -1.048 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.786 -1.215 0.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.268 2.634 -2.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.287 -1.358 -1.632 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.035 0.541 -3.177 1.00 0.00 H new ATOM 883 N PHE A 57 2.723 -1.527 2.942 1.00 0.00 N ATOM 884 CA PHE A 57 1.554 -2.372 2.727 1.00 0.00 C ATOM 885 C PHE A 57 0.521 -2.162 3.830 1.00 0.00 C ATOM 886 O PHE A 57 -0.685 -2.196 3.581 1.00 0.00 O ATOM 887 CB PHE A 57 1.966 -3.845 2.673 1.00 0.00 C ATOM 888 CG PHE A 57 2.394 -4.298 1.307 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.464 -4.775 0.398 1.00 0.00 C ATOM 890 CD2 PHE A 57 3.727 -4.246 0.931 1.00 0.00 C ATOM 891 CE1 PHE A 57 1.855 -5.193 -0.860 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.124 -4.662 -0.326 1.00 0.00 C ATOM 893 CZ PHE A 57 3.187 -5.136 -1.223 1.00 0.00 C ATOM 0 H PHE A 57 3.606 -2.035 3.000 1.00 0.00 H new ATOM 0 HA PHE A 57 1.105 -2.092 1.774 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.783 -4.011 3.375 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.130 -4.460 3.006 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.421 -4.821 0.676 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.464 -3.876 1.628 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.120 -5.564 -1.559 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.166 -4.616 -0.606 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.495 -5.461 -2.206 1.00 0.00 H new ATOM 903 N ARG A 58 1.002 -1.944 5.050 1.00 0.00 N ATOM 904 CA ARG A 58 0.121 -1.730 6.192 1.00 0.00 C ATOM 905 C ARG A 58 -0.597 -0.388 6.081 1.00 0.00 C ATOM 906 O ARG A 58 -1.767 -0.267 6.443 1.00 0.00 O ATOM 907 CB ARG A 58 0.919 -1.787 7.496 1.00 0.00 C ATOM 908 CG ARG A 58 0.108 -1.404 8.723 1.00 0.00 C ATOM 909 CD ARG A 58 0.606 -2.125 9.967 1.00 0.00 C ATOM 910 NE ARG A 58 0.205 -3.529 9.983 1.00 0.00 N ATOM 911 CZ ARG A 58 0.353 -4.323 11.038 1.00 0.00 C ATOM 912 NH1 ARG A 58 0.889 -3.853 12.156 1.00 0.00 N ATOM 913 NH2 ARG A 58 -0.036 -5.590 10.975 1.00 0.00 N ATOM 0 H ARG A 58 1.997 -1.911 5.273 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.627 -2.523 6.196 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.310 -2.796 7.629 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.778 -1.121 7.416 1.00 0.00 H new ATOM 0 HG2 ARG A 58 0.167 -0.327 8.878 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.942 -1.646 8.557 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.693 -2.058 10.014 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.217 -1.627 10.855 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.211 -3.921 9.139 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.189 -2.879 12.208 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.001 -4.465 12.964 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -0.449 -5.955 10.116 1.00 0.00 H new ATOM 0 HH22 ARG A 58 0.078 -6.199 11.785 1.00 0.00 H new ATOM 927 N HIS A 59 0.113 0.617 5.578 1.00 0.00 N ATOM 928 CA HIS A 59 -0.456 1.950 5.419 1.00 0.00 C ATOM 929 C HIS A 59 -1.492 1.969 4.298 1.00 0.00 C ATOM 930 O HIS A 59 -2.425 2.772 4.315 1.00 0.00 O ATOM 931 CB HIS A 59 0.647 2.968 5.126 1.00 0.00 C ATOM 932 CG HIS A 59 0.291 4.368 5.521 1.00 0.00 C ATOM 933 ND1 HIS A 59 -0.303 5.265 4.659 1.00 0.00 N ATOM 934 CD2 HIS A 59 0.447 5.023 6.695 1.00 0.00 C ATOM 935 CE1 HIS A 59 -0.496 6.412 5.284 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.050 6.292 6.522 1.00 0.00 N ATOM 0 H HIS A 59 1.083 0.533 5.274 1.00 0.00 H new ATOM 0 HA HIS A 59 -0.950 2.220 6.352 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.554 2.670 5.652 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.876 2.947 4.060 1.00 0.00 H new ATOM 0 HD2 HIS A 59 0.881 4.623 7.599 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -0.942 7.297 4.856 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -0.071 7.023 7.233 1.00 0.00 H new