USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 280 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 36 CYS SG : rot 168:sc= -0.466 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -144:sc= 0.556 (180deg=-0.0679) USER MOD Set 1.3: A 39 CYS SG : rot -49:sc= -0.641 USER MOD Set 1.4: A 44 HIS : no HE2:sc= -1.86 K(o=-1.4,f=-2.5) USER MOD Set 1.5: A 49 CYS SG : rot 104:sc= 1.02 USER MOD Set 2.1: A 15 CYS SG : rot 166:sc= -0.915 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.729 K(o=-0.69,f=-3.8) USER MOD Set 2.3: A 18 CYS SG : rot -55:sc= 0.766 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -2.02 K(o=-0.69,f=-1.2) USER MOD Set 2.5: A 28 CYS SG : rot 101:sc= 0.75 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 33 LYS NZ :NH3+ -136:sc= 0.859 (180deg=0.641) USER MOD Single : A 34 LYS NZ :NH3+ 171:sc=-0.00876 (180deg=-0.114) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0726 K(o=-0.073,f=-0.7) USER MOD Single : A 46 MET CE :methyl -174:sc= 0 (180deg=-0.0789) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N VAL A 13 7.034 23.163 12.399 1.00 0.00 N ATOM 173 CA VAL A 13 7.950 24.282 12.576 1.00 4.00 C ATOM 174 C VAL A 13 9.185 24.185 11.694 1.00 0.00 C ATOM 175 O VAL A 13 9.493 23.135 11.132 1.00 0.00 O ATOM 176 CB VAL A 13 8.373 24.369 14.054 1.00 0.00 C ATOM 177 CG1 VAL A 13 9.313 23.251 14.534 1.00 0.00 C ATOM 178 CG2 VAL A 13 9.008 25.708 14.415 1.00 0.00 C ATOM 0 HA VAL A 13 7.417 25.184 12.275 1.00 4.00 H new ATOM 0 HB VAL A 13 7.422 24.250 14.573 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.551 23.403 15.587 1.00 0.00 H new ATOM 0 HG12 VAL A 13 8.824 22.285 14.408 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.232 23.271 13.948 1.00 0.00 H new ATOM 0 HG21 VAL A 13 9.284 25.707 15.469 1.00 0.00 H new ATOM 0 HG22 VAL A 13 9.899 25.864 13.807 1.00 0.00 H new ATOM 0 HG23 VAL A 13 8.295 26.511 14.227 1.00 0.00 H new ATOM 188 N LYS A 14 9.870 25.327 11.628 1.00 0.00 N ATOM 189 CA LYS A 14 11.157 25.536 10.991 1.00 4.00 C ATOM 190 C LYS A 14 11.911 26.525 11.883 1.00 0.00 C ATOM 191 O LYS A 14 11.595 27.712 11.930 1.00 0.00 O ATOM 192 CB LYS A 14 11.078 25.919 9.509 1.00 0.00 C ATOM 193 CG LYS A 14 10.764 27.387 9.248 1.00 0.00 C ATOM 194 CD LYS A 14 10.319 27.569 7.793 1.00 0.00 C ATOM 195 CE LYS A 14 10.129 29.054 7.469 1.00 0.00 C ATOM 196 NZ LYS A 14 9.677 29.250 6.081 1.00 0.00 N ATOM 0 H LYS A 14 9.510 26.184 12.048 1.00 0.00 H new ATOM 0 HA LYS A 14 11.712 24.600 10.923 1.00 4.00 H new ATOM 0 HB2 LYS A 14 12.028 25.674 9.033 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.314 25.307 9.030 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.979 27.727 9.924 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.644 27.998 9.449 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.062 27.137 7.123 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.386 27.032 7.622 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.400 29.487 8.155 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.068 29.585 7.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.558 30.266 5.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.385 28.859 5.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.769 28.764 5.940 1.00 0.00 H new ATOM 210 N CYS A 15 12.849 25.980 12.654 1.00 0.00 N ATOM 211 CA CYS A 15 13.667 26.621 13.674 1.00 4.00 C ATOM 212 C CYS A 15 14.019 28.076 13.337 1.00 0.00 C ATOM 213 O CYS A 15 14.697 28.312 12.346 1.00 0.00 O ATOM 214 CB CYS A 15 14.927 25.756 13.775 1.00 0.00 C ATOM 215 SG CYS A 15 16.290 26.389 14.740 1.00 0.00 S ATOM 0 H CYS A 15 13.074 24.989 12.571 1.00 0.00 H new ATOM 0 HA CYS A 15 13.125 26.684 14.618 1.00 4.00 H new ATOM 0 HB2 CYS A 15 14.639 24.791 14.193 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.289 25.571 12.764 1.00 0.00 H new ATOM 0 HG CYS A 15 17.142 25.434 14.966 1.00 0.00 H new ATOM 220 N PHE A 16 13.592 29.066 14.139 1.00 0.00 N ATOM 221 CA PHE A 16 13.949 30.466 13.885 1.00 4.00 C ATOM 222 C PHE A 16 15.470 30.703 13.848 1.00 0.00 C ATOM 223 O PHE A 16 15.918 31.713 13.302 1.00 0.00 O ATOM 224 CB PHE A 16 13.296 31.415 14.906 1.00 0.00 C ATOM 225 CG PHE A 16 11.809 31.698 14.745 1.00 0.00 C ATOM 226 CD1 PHE A 16 11.276 32.040 13.486 1.00 0.00 C ATOM 227 CD2 PHE A 16 10.959 31.681 15.868 1.00 0.00 C ATOM 228 CE1 PHE A 16 9.905 32.313 13.345 1.00 0.00 C ATOM 229 CE2 PHE A 16 9.585 31.941 15.724 1.00 0.00 C ATOM 230 CZ PHE A 16 9.056 32.252 14.462 1.00 0.00 C ATOM 0 H PHE A 16 13.005 28.922 14.960 1.00 0.00 H new ATOM 0 HA PHE A 16 13.558 30.691 12.893 1.00 4.00 H new ATOM 0 HB2 PHE A 16 13.454 31.000 15.901 1.00 0.00 H new ATOM 0 HB3 PHE A 16 13.826 32.367 14.869 1.00 0.00 H new ATOM 0 HD1 PHE A 16 11.925 32.093 12.625 1.00 0.00 H new ATOM 0 HD2 PHE A 16 11.365 31.467 16.846 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.503 32.570 12.376 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.936 31.901 16.586 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.999 32.444 14.350 1.00 0.00 H new ATOM 240 N ASN A 17 16.266 29.787 14.415 1.00 0.00 N ATOM 241 CA ASN A 17 17.716 29.865 14.426 1.00 4.00 C ATOM 242 C ASN A 17 18.309 29.345 13.111 1.00 0.00 C ATOM 243 O ASN A 17 18.530 30.135 12.194 1.00 0.00 O ATOM 244 CB ASN A 17 18.240 29.130 15.665 1.00 0.00 C ATOM 245 CG ASN A 17 19.715 29.393 15.950 1.00 0.00 C ATOM 246 OD1 ASN A 17 20.282 30.386 15.500 1.00 0.00 O ATOM 247 ND2 ASN A 17 20.345 28.494 16.706 1.00 0.00 N ATOM 0 H ASN A 17 15.904 28.958 14.886 1.00 0.00 H new ATOM 0 HA ASN A 17 18.038 30.904 14.494 1.00 4.00 H new ATOM 0 HB2 ASN A 17 17.651 29.430 16.532 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.089 28.059 15.533 1.00 0.00 H new ATOM 0 HD21 ASN A 17 21.332 28.618 16.929 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.840 27.682 17.061 1.00 0.00 H new ATOM 254 N CYS A 18 18.583 28.037 13.014 1.00 0.00 N ATOM 255 CA CYS A 18 19.214 27.410 11.868 1.00 4.00 C ATOM 256 C CYS A 18 18.234 27.244 10.704 1.00 0.00 C ATOM 257 O CYS A 18 18.674 27.211 9.556 1.00 0.00 O ATOM 258 CB CYS A 18 19.846 26.075 12.274 1.00 0.00 C ATOM 259 SG CYS A 18 18.745 24.638 12.340 1.00 0.00 S ATOM 0 H CYS A 18 18.361 27.375 13.758 1.00 0.00 H new ATOM 0 HA CYS A 18 20.009 28.067 11.515 1.00 4.00 H new ATOM 0 HB2 CYS A 18 20.652 25.854 11.574 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.302 26.199 13.256 1.00 0.00 H new ATOM 0 HG CYS A 18 17.737 24.899 13.119 1.00 0.00 H new ATOM 264 N GLY A 19 16.920 27.142 10.978 1.00 0.00 N ATOM 265 CA GLY A 19 15.925 27.093 9.898 1.00 4.00 C ATOM 266 C GLY A 19 15.506 25.688 9.464 1.00 0.00 C ATOM 267 O GLY A 19 14.662 25.572 8.576 1.00 0.00 O ATOM 0 H GLY A 19 16.531 27.093 11.920 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.037 27.637 10.219 1.00 4.00 H new ATOM 0 HA3 GLY A 19 16.326 27.619 9.032 1.00 4.00 H new ATOM 271 N LYS A 20 16.052 24.623 10.061 1.00 0.00 N ATOM 272 CA LYS A 20 15.623 23.267 9.772 1.00 4.00 C ATOM 273 C LYS A 20 14.243 23.004 10.325 1.00 0.00 C ATOM 274 O LYS A 20 13.790 23.657 11.260 1.00 0.00 O ATOM 275 CB LYS A 20 16.546 22.267 10.440 1.00 0.00 C ATOM 276 CG LYS A 20 17.939 22.268 9.850 1.00 0.00 C ATOM 277 CD LYS A 20 18.005 21.739 8.415 1.00 0.00 C ATOM 278 CE LYS A 20 19.460 21.708 7.937 1.00 0.00 C ATOM 279 NZ LYS A 20 19.554 21.217 6.553 1.00 0.00 N ATOM 0 H LYS A 20 16.799 24.685 10.753 1.00 0.00 H new ATOM 0 HA LYS A 20 15.633 23.159 8.687 1.00 4.00 H new ATOM 0 HB2 LYS A 20 16.607 22.492 11.505 1.00 0.00 H new ATOM 0 HB3 LYS A 20 16.119 21.268 10.349 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.331 23.285 9.870 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.590 21.663 10.480 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.576 20.738 8.367 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.410 22.373 7.757 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.888 22.708 8.001 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.048 21.067 8.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 20.550 21.206 6.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.166 20.253 6.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.012 21.844 5.925 1.00 0.00 H new ATOM 293 N GLU A 21 13.616 22.000 9.723 1.00 0.00 N ATOM 294 CA GLU A 21 12.241 21.630 10.009 1.00 4.00 C ATOM 295 C GLU A 21 12.157 20.610 11.137 1.00 0.00 C ATOM 296 O GLU A 21 13.090 19.844 11.373 1.00 0.00 O ATOM 297 CB GLU A 21 11.524 21.163 8.737 1.00 0.00 C ATOM 298 CG GLU A 21 11.075 22.378 7.917 1.00 0.00 C ATOM 299 CD GLU A 21 10.530 21.957 6.557 1.00 0.00 C ATOM 300 OE1 GLU A 21 9.358 21.522 6.530 1.00 0.00 O ATOM 301 OE2 GLU A 21 11.294 22.076 5.575 1.00 0.00 O ATOM 0 H GLU A 21 14.057 21.414 9.014 1.00 0.00 H new ATOM 0 HA GLU A 21 11.718 22.518 10.362 1.00 4.00 H new ATOM 0 HB2 GLU A 21 12.190 20.538 8.142 1.00 0.00 H new ATOM 0 HB3 GLU A 21 10.661 20.551 8.999 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.308 22.926 8.465 1.00 0.00 H new ATOM 0 HG3 GLU A 21 11.916 23.058 7.780 1.00 0.00 H new ATOM 308 N GLY A 22 11.014 20.626 11.830 1.00 0.00 N ATOM 309 CA GLY A 22 10.684 19.672 12.872 1.00 4.00 C ATOM 310 C GLY A 22 11.326 19.970 14.226 1.00 0.00 C ATOM 311 O GLY A 22 11.291 19.097 15.092 1.00 0.00 O ATOM 0 H GLY A 22 10.283 21.320 11.673 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.601 19.646 12.995 1.00 4.00 H new ATOM 0 HA3 GLY A 22 10.992 18.678 12.548 1.00 4.00 H new ATOM 315 N HIS A 23 11.895 21.168 14.442 1.00 0.00 N ATOM 316 CA HIS A 23 12.410 21.533 15.753 1.00 4.00 C ATOM 317 C HIS A 23 12.411 23.050 15.954 1.00 0.00 C ATOM 318 O HIS A 23 12.485 23.798 14.980 1.00 0.00 O ATOM 319 CB HIS A 23 13.786 20.914 16.043 1.00 0.00 C ATOM 320 CG HIS A 23 14.939 21.543 15.307 1.00 0.00 C ATOM 321 ND1 HIS A 23 15.585 20.975 14.234 1.00 0.00 N ATOM 322 CD2 HIS A 23 15.633 22.699 15.547 1.00 0.00 C ATOM 323 CE1 HIS A 23 16.603 21.802 13.934 1.00 0.00 C ATOM 324 NE2 HIS A 23 16.653 22.952 14.626 1.00 0.00 N ATOM 0 H HIS A 23 12.005 21.887 13.727 1.00 0.00 H new ATOM 0 HA HIS A 23 11.725 21.107 16.486 1.00 4.00 H new ATOM 0 HB2 HIS A 23 13.979 20.982 17.114 1.00 0.00 H new ATOM 0 HB3 HIS A 23 13.750 19.854 15.792 1.00 0.00 H new ATOM 0 HD1 HIS A 23 15.342 20.104 13.762 1.00 0.00 H new ATOM 0 HD2 HIS A 23 15.412 23.357 16.375 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.337 21.556 13.181 1.00 0.00 H new ATOM 332 N THR A 24 12.337 23.494 17.213 1.00 0.00 N ATOM 333 CA THR A 24 12.377 24.898 17.600 1.00 4.00 C ATOM 334 C THR A 24 13.781 25.245 18.105 1.00 0.00 C ATOM 335 O THR A 24 14.580 24.363 18.412 1.00 0.00 O ATOM 336 CB THR A 24 11.315 25.174 18.680 1.00 4.00 C ATOM 337 OG1 THR A 24 11.473 24.282 19.767 1.00 0.00 O ATOM 338 CG2 THR A 24 9.887 25.075 18.121 1.00 0.00 C ATOM 0 H THR A 24 12.245 22.864 18.010 1.00 0.00 H new ATOM 0 HA THR A 24 12.153 25.526 16.738 1.00 4.00 H new ATOM 0 HB THR A 24 11.464 26.196 19.027 1.00 4.00 H new ATOM 0 HG1 THR A 24 10.792 24.470 20.446 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.170 25.277 18.917 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.758 25.805 17.322 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.719 24.073 17.727 1.00 0.00 H new ATOM 346 N ALA A 25 14.078 26.542 18.203 1.00 0.00 N ATOM 347 CA ALA A 25 15.385 27.074 18.556 1.00 4.00 C ATOM 348 C ALA A 25 15.966 26.531 19.870 1.00 0.00 C ATOM 349 O ALA A 25 17.179 26.353 19.961 1.00 0.00 O ATOM 350 CB ALA A 25 15.287 28.594 18.598 1.00 0.00 C ATOM 0 H ALA A 25 13.387 27.272 18.032 1.00 0.00 H new ATOM 0 HA ALA A 25 16.085 26.741 17.789 1.00 4.00 H new ATOM 0 HB1 ALA A 25 16.258 29.014 18.861 1.00 0.00 H new ATOM 0 HB2 ALA A 25 14.984 28.966 17.619 1.00 0.00 H new ATOM 0 HB3 ALA A 25 14.549 28.891 19.343 1.00 0.00 H new ATOM 356 N ARG A 26 15.139 26.267 20.892 1.00 0.00 N ATOM 357 CA ARG A 26 15.620 25.652 22.131 1.00 4.00 C ATOM 358 C ARG A 26 16.139 24.229 21.905 1.00 0.00 C ATOM 359 O ARG A 26 17.039 23.782 22.614 1.00 0.00 O ATOM 360 CB ARG A 26 14.519 25.610 23.201 1.00 0.00 C ATOM 361 CG ARG A 26 14.256 26.985 23.816 1.00 0.00 C ATOM 362 CD ARG A 26 13.511 26.840 25.152 1.00 0.00 C ATOM 363 NE ARG A 26 13.340 28.130 25.845 1.00 0.00 N ATOM 364 CZ ARG A 26 12.184 28.800 26.006 1.00 0.00 C ATOM 365 NH1 ARG A 26 11.067 28.422 25.369 1.00 0.00 N ATOM 366 NH2 ARG A 26 12.144 29.878 26.801 1.00 0.00 N ATOM 0 H ARG A 26 14.139 26.470 20.883 1.00 0.00 H new ATOM 0 HA ARG A 26 16.443 26.277 22.477 1.00 4.00 H new ATOM 0 HB2 ARG A 26 13.598 25.231 22.757 1.00 0.00 H new ATOM 0 HB3 ARG A 26 14.806 24.911 23.987 1.00 0.00 H new ATOM 0 HG2 ARG A 26 15.200 27.507 23.973 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.667 27.592 23.128 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.532 26.395 24.972 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.059 26.154 25.798 1.00 0.00 H new ATOM 0 HE ARG A 26 14.178 28.556 26.240 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.083 27.613 24.748 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.201 28.944 25.505 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.988 30.189 27.282 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.269 30.388 26.925 1.00 0.00 H new ATOM 380 N ASN A 27 15.538 23.512 20.952 1.00 0.00 N ATOM 381 CA ASN A 27 15.850 22.125 20.632 1.00 0.00 C ATOM 382 C ASN A 27 17.123 22.064 19.787 1.00 0.00 C ATOM 383 O ASN A 27 17.943 21.159 19.937 1.00 0.00 O ATOM 384 CB ASN A 27 14.662 21.549 19.855 1.00 0.00 C ATOM 385 CG ASN A 27 14.638 20.024 19.767 1.00 0.00 C ATOM 386 OD1 ASN A 27 15.624 19.347 20.045 1.00 0.00 O ATOM 387 ND2 ASN A 27 13.487 19.478 19.372 1.00 0.00 N ATOM 0 H ASN A 27 14.798 23.897 20.366 1.00 0.00 H new ATOM 0 HA ASN A 27 16.020 21.546 21.540 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.739 21.887 20.326 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.673 21.958 18.845 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.404 18.465 19.292 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.690 20.074 19.150 1.00 0.00 H new ATOM 394 N CYS A 28 17.250 23.038 18.881 1.00 0.00 N ATOM 395 CA CYS A 28 18.302 23.151 17.891 1.00 4.00 C ATOM 396 C CYS A 28 19.721 23.022 18.456 1.00 0.00 C ATOM 397 O CYS A 28 20.013 23.448 19.574 1.00 0.00 O ATOM 398 CB CYS A 28 18.141 24.489 17.183 1.00 0.00 C ATOM 399 SG CYS A 28 19.364 24.795 15.896 1.00 0.00 S ATOM 0 H CYS A 28 16.581 23.806 18.823 1.00 0.00 H new ATOM 0 HA CYS A 28 18.192 22.312 17.204 1.00 4.00 H new ATOM 0 HB2 CYS A 28 17.146 24.536 16.741 1.00 0.00 H new ATOM 0 HB3 CYS A 28 18.200 25.288 17.922 1.00 0.00 H new ATOM 0 HG CYS A 28 18.839 24.550 14.732 1.00 0.00 H new ATOM 404 N ARG A 29 20.598 22.437 17.632 1.00 0.00 N ATOM 405 CA ARG A 29 22.009 22.205 17.880 1.00 4.00 C ATOM 406 C ARG A 29 22.773 23.517 18.048 1.00 0.00 C ATOM 407 O ARG A 29 23.468 23.719 19.043 1.00 0.00 O ATOM 408 CB ARG A 29 22.575 21.418 16.703 1.00 0.00 C ATOM 409 CG ARG A 29 21.944 20.025 16.673 1.00 0.00 C ATOM 410 CD ARG A 29 21.988 19.391 15.276 1.00 0.00 C ATOM 411 NE ARG A 29 21.062 20.070 14.351 1.00 0.00 N ATOM 412 CZ ARG A 29 21.372 21.039 13.468 1.00 0.00 C ATOM 413 NH1 ARG A 29 22.643 21.394 13.236 1.00 0.00 N ATOM 414 NH2 ARG A 29 20.385 21.676 12.823 1.00 0.00 N ATOM 0 H ARG A 29 20.312 22.093 16.715 1.00 0.00 H new ATOM 0 HA ARG A 29 22.121 21.645 18.808 1.00 4.00 H new ATOM 0 HB2 ARG A 29 22.371 21.942 15.769 1.00 0.00 H new ATOM 0 HB3 ARG A 29 23.658 21.337 16.793 1.00 0.00 H new ATOM 0 HG2 ARG A 29 22.465 19.378 17.379 1.00 0.00 H new ATOM 0 HG3 ARG A 29 20.908 20.091 17.006 1.00 0.00 H new ATOM 0 HD2 ARG A 29 23.003 19.444 14.882 1.00 0.00 H new ATOM 0 HD3 ARG A 29 21.727 18.335 15.345 1.00 0.00 H new ATOM 0 HE ARG A 29 20.086 19.776 14.383 1.00 0.00 H new ATOM 0 HH11 ARG A 29 23.402 20.927 13.733 1.00 0.00 H new ATOM 0 HH12 ARG A 29 22.852 22.131 12.562 1.00 0.00 H new ATOM 0 HH21 ARG A 29 19.413 21.425 13.003 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.606 22.412 12.152 1.00 0.00 H new ATOM 428 N ALA A 30 22.662 24.382 17.035 1.00 0.00 N ATOM 429 CA ALA A 30 23.393 25.636 16.945 1.00 4.00 C ATOM 430 C ALA A 30 22.987 26.604 18.059 1.00 0.00 C ATOM 431 O ALA A 30 21.840 26.575 18.503 1.00 0.00 O ATOM 432 CB ALA A 30 23.150 26.283 15.580 1.00 0.00 C ATOM 0 H ALA A 30 22.045 24.220 16.239 1.00 0.00 H new ATOM 0 HA ALA A 30 24.454 25.415 17.062 1.00 4.00 H new ATOM 0 HB1 ALA A 30 23.700 27.222 15.519 1.00 0.00 H new ATOM 0 HB2 ALA A 30 23.491 25.611 14.793 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.085 26.478 15.454 1.00 0.00 H new ATOM 438 N PRO A 31 23.901 27.488 18.493 1.00 0.00 N ATOM 439 CA PRO A 31 23.596 28.519 19.466 1.00 4.00 C ATOM 440 C PRO A 31 22.713 29.579 18.816 1.00 0.00 C ATOM 441 O PRO A 31 22.712 29.738 17.596 1.00 0.00 O ATOM 442 CB PRO A 31 24.931 29.100 19.915 1.00 0.00 C ATOM 443 CG PRO A 31 25.862 28.832 18.732 1.00 0.00 C ATOM 444 CD PRO A 31 25.271 27.607 18.026 1.00 0.00 C ATOM 0 HA PRO A 31 23.052 28.128 20.326 1.00 4.00 H new ATOM 0 HB2 PRO A 31 24.852 30.166 20.128 1.00 0.00 H new ATOM 0 HB3 PRO A 31 25.291 28.619 20.824 1.00 0.00 H new ATOM 0 HG2 PRO A 31 25.904 29.691 18.062 1.00 0.00 H new ATOM 0 HG3 PRO A 31 26.881 28.639 19.068 1.00 0.00 H new ATOM 0 HD2 PRO A 31 25.303 27.729 16.943 1.00 0.00 H new ATOM 0 HD3 PRO A 31 25.842 26.709 18.263 1.00 0.00 H new ATOM 452 N ARG A 32 21.998 30.334 19.651 1.00 0.00 N ATOM 453 CA ARG A 32 21.017 31.298 19.187 1.00 4.00 C ATOM 454 C ARG A 32 21.608 32.682 18.931 1.00 0.00 C ATOM 455 O ARG A 32 22.748 32.986 19.278 1.00 0.00 O ATOM 456 CB ARG A 32 19.839 31.356 20.171 1.00 0.00 C ATOM 457 CG ARG A 32 20.212 31.968 21.529 1.00 0.00 C ATOM 458 CD ARG A 32 18.951 32.221 22.361 1.00 0.00 C ATOM 459 NE ARG A 32 18.279 30.967 22.733 1.00 0.00 N ATOM 460 CZ ARG A 32 18.223 30.426 23.964 1.00 0.00 C ATOM 461 NH1 ARG A 32 18.893 30.949 25.000 1.00 0.00 N ATOM 462 NH2 ARG A 32 17.468 29.338 24.161 1.00 0.00 N ATOM 0 H ARG A 32 22.087 30.290 20.666 1.00 0.00 H new ATOM 0 HA ARG A 32 20.655 30.955 18.218 1.00 4.00 H new ATOM 0 HB2 ARG A 32 19.032 31.939 19.727 1.00 0.00 H new ATOM 0 HB3 ARG A 32 19.455 30.348 20.328 1.00 0.00 H new ATOM 0 HG2 ARG A 32 20.882 31.297 22.066 1.00 0.00 H new ATOM 0 HG3 ARG A 32 20.751 32.904 21.379 1.00 0.00 H new ATOM 0 HD2 ARG A 32 19.216 32.772 23.263 1.00 0.00 H new ATOM 0 HD3 ARG A 32 18.262 32.848 21.795 1.00 0.00 H new ATOM 0 HE ARG A 32 17.809 30.457 21.985 1.00 0.00 H new ATOM 0 HH11 ARG A 32 19.467 31.782 24.868 1.00 0.00 H new ATOM 0 HH12 ARG A 32 18.829 30.514 25.921 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.946 28.932 23.384 1.00 0.00 H new ATOM 0 HH22 ARG A 32 17.414 28.915 25.088 1.00 0.00 H new ATOM 476 N LYS A 33 20.772 33.514 18.309 1.00 0.00 N ATOM 477 CA LYS A 33 21.054 34.850 17.833 1.00 4.00 C ATOM 478 C LYS A 33 20.756 35.870 18.937 1.00 0.00 C ATOM 479 O LYS A 33 20.331 35.508 20.034 1.00 0.00 O ATOM 480 CB LYS A 33 20.121 35.070 16.635 1.00 0.00 C ATOM 481 CG LYS A 33 20.385 34.072 15.498 1.00 0.00 C ATOM 482 CD LYS A 33 19.235 34.059 14.486 1.00 0.00 C ATOM 483 CE LYS A 33 19.575 33.197 13.267 1.00 0.00 C ATOM 484 NZ LYS A 33 18.402 33.022 12.389 1.00 0.00 N ATOM 0 H LYS A 33 19.809 33.241 18.115 1.00 0.00 H new ATOM 0 HA LYS A 33 22.100 34.970 17.551 1.00 4.00 H new ATOM 0 HB2 LYS A 33 19.085 34.978 16.963 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.248 36.086 16.260 1.00 0.00 H new ATOM 0 HG2 LYS A 33 21.314 34.333 14.991 1.00 0.00 H new ATOM 0 HG3 LYS A 33 20.518 33.073 15.913 1.00 0.00 H new ATOM 0 HD2 LYS A 33 18.332 33.677 14.963 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.019 35.078 14.165 1.00 0.00 H new ATOM 0 HE2 LYS A 33 20.386 33.661 12.706 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.933 32.222 13.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.337 32.028 12.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.539 33.285 12.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 18.502 33.630 11.551 1.00 0.00 H new ATOM 498 N LYS A 34 20.978 37.153 18.633 1.00 0.00 N ATOM 499 CA LYS A 34 20.666 38.287 19.481 1.00 4.00 C ATOM 500 C LYS A 34 19.368 38.950 19.029 1.00 0.00 C ATOM 501 O LYS A 34 18.758 38.526 18.049 1.00 0.00 O ATOM 502 CB LYS A 34 21.818 39.263 19.473 1.00 0.00 C ATOM 503 CG LYS A 34 23.125 38.592 19.878 1.00 0.00 C ATOM 504 CD LYS A 34 24.279 39.601 19.927 1.00 0.00 C ATOM 505 CE LYS A 34 25.604 38.939 20.324 1.00 0.00 C ATOM 506 NZ LYS A 34 26.043 37.934 19.340 1.00 0.00 N ATOM 0 H LYS A 34 21.399 37.432 17.747 1.00 0.00 H new ATOM 0 HA LYS A 34 20.519 37.942 20.504 1.00 4.00 H new ATOM 0 HB2 LYS A 34 21.923 39.694 18.478 1.00 0.00 H new ATOM 0 HB3 LYS A 34 21.604 40.085 20.156 1.00 0.00 H new ATOM 0 HG2 LYS A 34 23.008 38.123 20.855 1.00 0.00 H new ATOM 0 HG3 LYS A 34 23.363 37.798 19.170 1.00 0.00 H new ATOM 0 HD2 LYS A 34 24.388 40.075 18.951 1.00 0.00 H new ATOM 0 HD3 LYS A 34 24.040 40.391 20.640 1.00 0.00 H new ATOM 0 HE2 LYS A 34 26.374 39.704 20.427 1.00 0.00 H new ATOM 0 HE3 LYS A 34 25.493 38.465 21.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 27.009 37.624 19.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 25.401 37.116 19.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 26.028 38.351 18.387 1.00 0.00 H new ATOM 520 N GLY A 35 18.981 39.997 19.762 1.00 0.00 N ATOM 521 CA GLY A 35 17.776 40.806 19.571 1.00 4.00 C ATOM 522 C GLY A 35 16.566 39.975 19.145 1.00 0.00 C ATOM 523 O GLY A 35 16.329 38.903 19.690 1.00 0.00 O ATOM 0 H GLY A 35 19.536 40.322 20.554 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.544 41.328 20.499 1.00 4.00 H new ATOM 0 HA3 GLY A 35 17.971 41.568 18.817 1.00 4.00 H new ATOM 527 N CYS A 36 15.810 40.471 18.163 1.00 0.00 N ATOM 528 CA CYS A 36 14.684 39.784 17.538 1.00 4.00 C ATOM 529 C CYS A 36 15.179 38.699 16.562 1.00 0.00 C ATOM 530 O CYS A 36 16.377 38.603 16.306 1.00 0.00 O ATOM 531 CB CYS A 36 13.831 40.865 16.861 1.00 0.00 C ATOM 532 SG CYS A 36 12.461 40.381 15.804 1.00 0.00 S ATOM 0 H CYS A 36 15.974 41.397 17.768 1.00 0.00 H new ATOM 0 HA CYS A 36 14.077 39.251 18.269 1.00 4.00 H new ATOM 0 HB2 CYS A 36 13.427 41.502 17.648 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.501 41.483 16.264 1.00 0.00 H new ATOM 0 HG CYS A 36 11.728 41.422 15.540 1.00 0.00 H new ATOM 537 N TRP A 37 14.278 37.846 16.050 1.00 0.00 N ATOM 538 CA TRP A 37 14.574 36.842 15.030 1.00 4.00 C ATOM 539 C TRP A 37 13.985 37.249 13.680 1.00 0.00 C ATOM 540 O TRP A 37 14.640 37.048 12.658 1.00 0.00 O ATOM 541 CB TRP A 37 14.089 35.441 15.442 1.00 0.00 C ATOM 542 CG TRP A 37 14.973 34.643 16.355 1.00 0.00 C ATOM 543 CD1 TRP A 37 16.324 34.698 16.397 1.00 0.00 C ATOM 544 CD2 TRP A 37 14.594 33.644 17.353 1.00 0.00 C ATOM 545 NE1 TRP A 37 16.810 33.801 17.321 1.00 0.00 N ATOM 546 CE2 TRP A 37 15.785 33.113 17.932 1.00 0.00 C ATOM 547 CE3 TRP A 37 13.366 33.136 17.838 1.00 0.00 C ATOM 548 CZ2 TRP A 37 15.763 32.119 18.917 1.00 0.00 C ATOM 549 CZ3 TRP A 37 13.332 32.141 18.835 1.00 0.00 C ATOM 550 CH2 TRP A 37 14.527 31.624 19.353 1.00 0.00 C ATOM 0 H TRP A 37 13.301 37.840 16.345 1.00 0.00 H new ATOM 0 HA TRP A 37 15.658 36.791 14.931 1.00 4.00 H new ATOM 0 HB2 TRP A 37 13.118 35.550 15.924 1.00 0.00 H new ATOM 0 HB3 TRP A 37 13.931 34.859 14.534 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.934 35.352 15.792 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.800 33.664 17.526 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.439 33.517 17.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 16.684 31.740 19.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.383 31.776 19.201 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.495 30.838 20.093 1.00 0.00 H new ATOM 561 N LYS A 38 12.771 37.816 13.665 1.00 0.00 N ATOM 562 CA LYS A 38 12.146 38.331 12.456 1.00 4.00 C ATOM 563 C LYS A 38 13.062 39.328 11.754 1.00 0.00 C ATOM 564 O LYS A 38 13.528 39.078 10.644 1.00 0.00 O ATOM 565 CB LYS A 38 10.795 38.978 12.800 1.00 0.00 C ATOM 566 CG LYS A 38 10.121 39.612 11.576 1.00 0.00 C ATOM 567 CD LYS A 38 8.669 39.988 11.897 1.00 0.00 C ATOM 568 CE LYS A 38 8.098 41.011 10.907 1.00 0.00 C ATOM 569 NZ LYS A 38 8.673 42.355 11.105 1.00 0.00 N ATOM 0 H LYS A 38 12.198 37.927 14.501 1.00 0.00 H new ATOM 0 HA LYS A 38 11.972 37.501 11.771 1.00 4.00 H new ATOM 0 HB2 LYS A 38 10.133 38.225 13.226 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.945 39.740 13.564 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.673 40.500 11.269 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.146 38.915 10.738 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.052 39.089 11.883 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.617 40.395 12.907 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.296 40.679 9.888 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.015 41.060 11.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.943 43.074 10.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.018 42.444 12.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.464 42.495 10.444 1.00 0.00 H new ATOM 583 N CYS A 39 13.287 40.462 12.416 1.00 0.00 N ATOM 584 CA CYS A 39 14.022 41.588 11.899 1.00 4.00 C ATOM 585 C CYS A 39 15.448 41.663 12.457 1.00 0.00 C ATOM 586 O CYS A 39 16.361 41.994 11.701 1.00 0.00 O ATOM 587 CB CYS A 39 13.189 42.832 12.175 1.00 0.00 C ATOM 588 SG CYS A 39 13.255 43.522 13.836 1.00 0.00 S ATOM 0 H CYS A 39 12.943 40.616 13.364 1.00 0.00 H new ATOM 0 HA CYS A 39 14.173 41.488 10.824 1.00 4.00 H new ATOM 0 HB2 CYS A 39 13.500 43.608 11.476 1.00 0.00 H new ATOM 0 HB3 CYS A 39 12.149 42.598 11.949 1.00 0.00 H new ATOM 0 HG CYS A 39 13.066 42.576 14.707 1.00 0.00 H new ATOM 593 N GLY A 40 15.658 41.344 13.746 1.00 0.00 N ATOM 594 CA GLY A 40 16.992 41.317 14.341 1.00 4.00 C ATOM 595 C GLY A 40 17.262 42.474 15.302 1.00 0.00 C ATOM 596 O GLY A 40 18.376 42.590 15.809 1.00 0.00 O ATOM 0 H GLY A 40 14.910 41.100 14.395 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.123 40.376 14.875 1.00 4.00 H new ATOM 0 HA3 GLY A 40 17.736 41.338 13.544 1.00 4.00 H new ATOM 600 N LYS A 41 16.269 43.332 15.557 1.00 0.00 N ATOM 601 CA LYS A 41 16.379 44.490 16.400 1.00 4.00 C ATOM 602 C LYS A 41 16.023 44.066 17.815 1.00 0.00 C ATOM 603 O LYS A 41 15.020 43.393 18.043 1.00 0.00 O ATOM 604 CB LYS A 41 15.377 45.501 15.874 1.00 0.00 C ATOM 605 CG LYS A 41 15.908 46.254 14.656 1.00 0.00 C ATOM 606 CD LYS A 41 14.769 46.910 13.858 1.00 0.00 C ATOM 607 CE LYS A 41 15.177 47.196 12.407 1.00 0.00 C ATOM 608 NZ LYS A 41 14.004 47.525 11.574 1.00 0.00 N ATOM 0 H LYS A 41 15.337 43.220 15.158 1.00 0.00 H new ATOM 0 HA LYS A 41 17.380 44.922 16.402 1.00 4.00 H new ATOM 0 HB2 LYS A 41 14.452 44.990 15.609 1.00 0.00 H new ATOM 0 HB3 LYS A 41 15.133 46.213 16.662 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.614 47.019 14.979 1.00 0.00 H new ATOM 0 HG3 LYS A 41 16.456 45.566 14.012 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.896 46.257 13.868 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.476 47.841 14.343 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.886 48.023 12.383 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.687 46.327 11.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.313 47.713 10.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.340 46.725 11.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.532 48.369 11.957 1.00 0.00 H new ATOM 622 N GLU A 42 16.870 44.458 18.758 1.00 0.00 N ATOM 623 CA GLU A 42 16.773 44.073 20.148 1.00 4.00 C ATOM 624 C GLU A 42 15.765 44.929 20.911 1.00 0.00 C ATOM 625 O GLU A 42 15.057 45.752 20.330 1.00 0.00 O ATOM 626 CB GLU A 42 18.181 44.027 20.753 1.00 0.00 C ATOM 627 CG GLU A 42 18.984 45.327 20.711 1.00 0.00 C ATOM 628 CD GLU A 42 18.434 46.392 21.655 1.00 0.00 C ATOM 629 OE1 GLU A 42 18.387 46.107 22.872 1.00 0.00 O ATOM 630 OE2 GLU A 42 18.059 47.467 21.139 1.00 0.00 O ATOM 0 H GLU A 42 17.663 45.069 18.565 1.00 0.00 H new ATOM 0 HA GLU A 42 16.362 43.067 20.233 1.00 4.00 H new ATOM 0 HB2 GLU A 42 18.095 43.712 21.793 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.751 43.257 20.233 1.00 0.00 H new ATOM 0 HG2 GLU A 42 20.021 45.117 20.972 1.00 0.00 H new ATOM 0 HG3 GLU A 42 18.984 45.716 19.693 1.00 0.00 H new ATOM 637 N GLY A 43 15.657 44.660 22.215 1.00 0.00 N ATOM 638 CA GLY A 43 14.681 45.286 23.093 1.00 4.00 C ATOM 639 C GLY A 43 13.398 44.459 23.088 1.00 0.00 C ATOM 640 O GLY A 43 12.922 44.054 24.148 1.00 0.00 O ATOM 0 H GLY A 43 16.259 43.989 22.692 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.078 45.357 24.106 1.00 4.00 H new ATOM 0 HA3 GLY A 43 14.474 46.303 22.760 1.00 4.00 H new ATOM 644 N HIS A 44 12.849 44.204 21.892 1.00 0.00 N ATOM 645 CA HIS A 44 11.692 43.338 21.700 1.00 4.00 C ATOM 646 C HIS A 44 12.173 41.926 21.339 1.00 0.00 C ATOM 647 O HIS A 44 13.318 41.565 21.602 1.00 0.00 O ATOM 648 CB HIS A 44 10.735 43.946 20.662 1.00 0.00 C ATOM 649 CG HIS A 44 11.266 43.994 19.251 1.00 0.00 C ATOM 650 ND1 HIS A 44 11.991 45.043 18.736 1.00 0.00 N ATOM 651 CD2 HIS A 44 11.192 43.112 18.208 1.00 0.00 C ATOM 652 CE1 HIS A 44 12.266 44.724 17.460 1.00 0.00 C ATOM 653 NE2 HIS A 44 11.786 43.543 17.031 1.00 0.00 N ATOM 0 H HIS A 44 13.206 44.602 21.023 1.00 0.00 H new ATOM 0 HA HIS A 44 11.118 43.256 22.623 1.00 4.00 H new ATOM 0 HB2 HIS A 44 9.808 43.372 20.665 1.00 0.00 H new ATOM 0 HB3 HIS A 44 10.483 44.960 20.973 1.00 0.00 H new ATOM 0 HD1 HIS A 44 12.266 45.895 19.226 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.707 42.151 18.295 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.838 45.377 16.817 1.00 0.00 H new ATOM 661 N GLN A 45 11.285 41.128 20.744 1.00 0.00 N ATOM 662 CA GLN A 45 11.479 39.731 20.408 1.00 4.00 C ATOM 663 C GLN A 45 10.514 39.424 19.256 1.00 0.00 C ATOM 664 O GLN A 45 9.565 40.176 19.064 1.00 0.00 O ATOM 665 CB GLN A 45 11.191 38.929 21.681 1.00 0.00 C ATOM 666 CG GLN A 45 11.729 37.511 21.615 1.00 0.00 C ATOM 667 CD GLN A 45 11.619 36.829 22.976 1.00 0.00 C ATOM 668 OE1 GLN A 45 10.548 36.799 23.574 1.00 0.00 O ATOM 669 NE2 GLN A 45 12.728 36.284 23.480 1.00 0.00 N ATOM 0 H GLN A 45 10.362 41.466 20.472 1.00 0.00 H new ATOM 0 HA GLN A 45 12.486 39.477 20.078 1.00 4.00 H new ATOM 0 HB2 GLN A 45 11.633 39.441 22.536 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.115 38.897 21.850 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.174 36.940 20.871 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.770 37.526 21.293 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.602 36.327 22.955 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.702 35.824 24.390 1.00 0.00 H new ATOM 678 N MET A 46 10.720 38.350 18.485 1.00 0.00 N ATOM 679 CA MET A 46 9.905 38.068 17.297 1.00 4.00 C ATOM 680 C MET A 46 8.387 38.010 17.531 1.00 0.00 C ATOM 681 O MET A 46 7.629 38.128 16.571 1.00 0.00 O ATOM 682 CB MET A 46 10.411 36.816 16.562 1.00 0.00 C ATOM 683 CG MET A 46 9.840 35.488 17.075 1.00 0.00 C ATOM 684 SD MET A 46 10.059 35.192 18.845 1.00 0.00 S ATOM 685 CE MET A 46 9.239 33.589 19.029 1.00 0.00 C ATOM 0 H MET A 46 11.448 37.658 18.664 1.00 0.00 H new ATOM 0 HA MET A 46 10.042 38.940 16.658 1.00 4.00 H new ATOM 0 HB2 MET A 46 10.171 36.913 15.503 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.498 36.781 16.640 1.00 0.00 H new ATOM 0 HG2 MET A 46 8.775 35.456 16.846 1.00 0.00 H new ATOM 0 HG3 MET A 46 10.309 34.672 16.525 1.00 0.00 H new ATOM 0 HE1 MET A 46 9.197 33.321 20.085 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.227 33.650 18.629 1.00 0.00 H new ATOM 0 HE3 MET A 46 9.799 32.829 18.484 1.00 0.00 H new ATOM 695 N LYS A 47 7.936 37.836 18.781 1.00 0.00 N ATOM 696 CA LYS A 47 6.515 37.821 19.120 1.00 4.00 C ATOM 697 C LYS A 47 6.032 39.276 19.158 1.00 0.00 C ATOM 698 O LYS A 47 4.965 39.604 18.644 1.00 0.00 O ATOM 699 CB LYS A 47 6.211 37.121 20.452 1.00 0.00 C ATOM 700 CG LYS A 47 7.377 36.565 21.286 1.00 0.00 C ATOM 701 CD LYS A 47 6.958 35.344 22.121 1.00 0.00 C ATOM 702 CE LYS A 47 8.020 35.054 23.186 1.00 0.00 C ATOM 703 NZ LYS A 47 7.795 33.765 23.863 1.00 0.00 N ATOM 0 H LYS A 47 8.551 37.702 19.584 1.00 0.00 H new ATOM 0 HA LYS A 47 5.987 37.243 18.361 1.00 4.00 H new ATOM 0 HB2 LYS A 47 5.666 37.828 21.078 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.533 36.294 20.242 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.196 36.287 20.623 1.00 0.00 H new ATOM 0 HG3 LYS A 47 7.753 37.345 21.948 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.995 35.530 22.596 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.832 34.476 21.474 1.00 0.00 H new ATOM 0 HE2 LYS A 47 9.006 35.051 22.721 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.019 35.855 23.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.538 33.612 24.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 6.866 33.776 24.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.822 32.996 23.163 1.00 0.00 H new ATOM 717 N ASP A 48 6.841 40.132 19.786 1.00 0.00 N ATOM 718 CA ASP A 48 6.580 41.541 20.036 1.00 4.00 C ATOM 719 C ASP A 48 6.878 42.432 18.820 1.00 0.00 C ATOM 720 O ASP A 48 6.320 43.524 18.719 1.00 0.00 O ATOM 721 CB ASP A 48 7.450 41.954 21.227 1.00 0.00 C ATOM 722 CG ASP A 48 6.983 41.314 22.532 1.00 0.00 C ATOM 723 OD1 ASP A 48 7.422 40.172 22.789 1.00 0.00 O ATOM 724 OD2 ASP A 48 6.197 41.973 23.247 1.00 0.00 O ATOM 0 H ASP A 48 7.746 39.838 20.153 1.00 0.00 H new ATOM 0 HA ASP A 48 5.519 41.675 20.245 1.00 4.00 H new ATOM 0 HB2 ASP A 48 8.485 41.670 21.035 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.431 43.039 21.329 1.00 0.00 H new ATOM 729 N CYS A 49 7.771 41.990 17.922 1.00 0.00 N ATOM 730 CA CYS A 49 8.261 42.732 16.767 1.00 4.00 C ATOM 731 C CYS A 49 7.134 43.312 15.913 1.00 0.00 C ATOM 732 O CYS A 49 6.095 42.687 15.705 1.00 0.00 O ATOM 733 CB CYS A 49 9.167 41.830 15.934 1.00 0.00 C ATOM 734 SG CYS A 49 9.772 42.504 14.373 1.00 0.00 S ATOM 0 H CYS A 49 8.186 41.061 17.991 1.00 0.00 H new ATOM 0 HA CYS A 49 8.829 43.585 17.137 1.00 4.00 H new ATOM 0 HB2 CYS A 49 10.029 41.558 16.543 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.625 40.909 15.719 1.00 0.00 H new ATOM 0 HG CYS A 49 11.017 42.853 14.505 1.00 0.00 H new