USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 291 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 28 CYS SG : rot 161:sc= -0.654 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -3.36! C(o=-8.1!,f=-9.5!) USER MOD Set 1.3: A 48 HIS :FLIP no HD1:sc= -4.07! C(o=-8.7!,f=-8.1!) USER MOD Set 2.1: A 17 CYS SG : rot 150:sc= -1.27! USER MOD Set 2.2: A 20 HIS :FLIP no HE2:sc= -4.15! C(o=-6.8!,f=-5.5!) USER MOD Set 2.3: A 36 CYS SG : rot -49:sc= -0.803 USER MOD Set 2.4: A 39 CYS SG : rot 7:sc= 0.763 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -1.62! C(o=-3.7!,f=-1.6!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.78 X(o=-1.8,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ -157:sc= -0.522 (180deg=-1.62!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN :FLIP amide:sc= 0.0661 F(o=-1,f=0.066) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.402 -0.192 3.644 1.00 0.00 N ATOM 169 CA ASP A 15 3.977 -0.449 3.822 1.00 0.00 C ATOM 170 C ASP A 15 3.578 -1.770 3.173 1.00 0.00 C ATOM 171 O ASP A 15 2.592 -1.840 2.439 1.00 0.00 O ATOM 172 CB ASP A 15 3.153 0.695 3.230 1.00 0.00 C ATOM 173 CG ASP A 15 1.856 0.923 3.980 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.742 0.445 5.128 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.954 1.581 3.420 1.00 0.00 O ATOM 0 HA ASP A 15 3.775 -0.515 4.891 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.744 1.611 3.246 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.932 0.477 2.185 1.00 0.00 H new ATOM 180 N HIS A 16 4.351 -2.816 3.448 1.00 0.00 N ATOM 181 CA HIS A 16 4.078 -4.136 2.890 1.00 0.00 C ATOM 182 C HIS A 16 2.886 -4.785 3.588 1.00 0.00 C ATOM 183 O HIS A 16 2.877 -4.937 4.810 1.00 0.00 O ATOM 184 CB HIS A 16 5.310 -5.032 3.018 1.00 0.00 C ATOM 185 CG HIS A 16 6.274 -4.892 1.881 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.870 -5.827 1.105 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.732 -3.672 1.429 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.667 -5.162 0.206 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.565 -3.863 0.422 1.00 0.00 N flip ATOM 0 H HIS A 16 5.171 -2.775 4.053 1.00 0.00 H new ATOM 0 HA HIS A 16 3.836 -4.014 1.834 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.824 -4.798 3.950 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.988 -6.071 3.084 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.750 -6.837 1.175 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.453 -2.711 1.835 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.278 -5.626 -0.554 1.00 0.00 H new ATOM 198 N CYS A 17 1.883 -5.166 2.804 1.00 0.00 N ATOM 199 CA CYS A 17 0.686 -5.798 3.346 1.00 0.00 C ATOM 200 C CYS A 17 1.045 -7.047 4.145 1.00 0.00 C ATOM 201 O CYS A 17 1.690 -7.961 3.631 1.00 0.00 O ATOM 202 CB CYS A 17 -0.280 -6.161 2.216 1.00 0.00 C ATOM 203 SG CYS A 17 -1.916 -6.720 2.789 1.00 0.00 S ATOM 0 H CYS A 17 1.875 -5.048 1.791 1.00 0.00 H new ATOM 0 HA CYS A 17 0.201 -5.088 4.015 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.410 -5.293 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.168 -6.946 1.607 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.817 -6.399 1.909 1.00 0.00 H new ATOM 208 N ALA A 18 0.621 -7.080 5.404 1.00 0.00 N ATOM 209 CA ALA A 18 0.895 -8.217 6.273 1.00 0.00 C ATOM 210 C ALA A 18 0.028 -9.415 5.900 1.00 0.00 C ATOM 211 O ALA A 18 0.143 -10.486 6.495 1.00 0.00 O ATOM 212 CB ALA A 18 0.672 -7.835 7.729 1.00 0.00 C ATOM 0 H ALA A 18 0.086 -6.332 5.845 1.00 0.00 H new ATOM 0 HA ALA A 18 1.939 -8.501 6.139 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.880 -8.694 8.367 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.338 -7.015 7.996 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.363 -7.522 7.869 1.00 0.00 H new ATOM 218 N ARG A 19 -0.841 -9.226 4.912 1.00 0.00 N ATOM 219 CA ARG A 19 -1.729 -10.290 4.462 1.00 0.00 C ATOM 220 C ARG A 19 -1.166 -10.980 3.222 1.00 0.00 C ATOM 221 O ARG A 19 -1.183 -12.207 3.121 1.00 0.00 O ATOM 222 CB ARG A 19 -3.120 -9.729 4.158 1.00 0.00 C ATOM 223 CG ARG A 19 -4.098 -10.771 3.642 1.00 0.00 C ATOM 224 CD ARG A 19 -5.528 -10.253 3.665 1.00 0.00 C ATOM 225 NE ARG A 19 -6.504 -11.337 3.590 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.746 -11.177 3.149 1.00 0.00 C ATOM 227 NH1 ARG A 19 -8.162 -9.984 2.746 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.576 -12.212 3.110 1.00 0.00 N ATOM 0 H ARG A 19 -0.949 -8.346 4.408 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.808 -11.025 5.263 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.527 -9.279 5.064 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.028 -8.933 3.420 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.828 -11.052 2.624 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.026 -11.672 4.251 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.692 -9.681 4.578 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.680 -9.570 2.829 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.216 -12.267 3.893 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.527 -9.186 2.774 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.117 -9.864 2.408 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.260 -13.131 3.419 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.530 -12.088 2.771 1.00 0.00 H new ATOM 242 N HIS A 20 -0.669 -10.183 2.282 1.00 0.00 N ATOM 243 CA HIS A 20 -0.100 -10.717 1.050 1.00 0.00 C ATOM 244 C HIS A 20 1.377 -10.354 0.931 1.00 0.00 C ATOM 245 O HIS A 20 2.178 -11.132 0.413 1.00 0.00 O ATOM 246 CB HIS A 20 -0.867 -10.185 -0.162 1.00 0.00 C ATOM 247 CG HIS A 20 -2.352 -10.336 -0.045 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.176 -11.331 -0.448 1.00 0.00 N flip ATOM 249 CD2 HIS A 20 -3.160 -9.388 0.547 1.00 0.00 C flip ATOM 250 CE1 HIS A 20 -4.453 -10.971 -0.096 1.00 0.00 C flip ATOM 251 NE2 HIS A 20 -4.416 -9.795 0.504 1.00 0.00 N flip ATOM 0 H HIS A 20 -0.649 -9.165 2.350 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.187 -11.803 1.079 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.627 -9.131 -0.299 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.526 -10.708 -1.055 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.899 -12.189 -0.925 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.819 -8.458 0.978 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.343 -11.554 -0.280 1.00 0.00 H new ATOM 259 N GLY A 21 1.731 -9.167 1.414 1.00 0.00 N ATOM 260 CA GLY A 21 3.111 -8.722 1.351 1.00 0.00 C ATOM 261 C GLY A 21 3.324 -7.638 0.313 1.00 0.00 C ATOM 262 O GLY A 21 4.366 -6.983 0.296 1.00 0.00 O ATOM 0 H GLY A 21 1.087 -8.506 1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.414 -8.349 2.329 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.753 -9.572 1.121 1.00 0.00 H new ATOM 266 N GLU A 22 2.336 -7.450 -0.555 1.00 0.00 N ATOM 267 CA GLU A 22 2.422 -6.439 -1.602 1.00 0.00 C ATOM 268 C GLU A 22 2.516 -5.039 -1.002 1.00 0.00 C ATOM 269 O GLU A 22 1.901 -4.749 0.025 1.00 0.00 O ATOM 270 CB GLU A 22 1.208 -6.527 -2.529 1.00 0.00 C ATOM 271 CG GLU A 22 1.427 -7.424 -3.736 1.00 0.00 C ATOM 272 CD GLU A 22 2.418 -8.539 -3.463 1.00 0.00 C ATOM 273 OE1 GLU A 22 3.637 -8.289 -3.567 1.00 0.00 O ATOM 274 OE2 GLU A 22 1.973 -9.661 -3.143 1.00 0.00 O ATOM 0 H GLU A 22 1.467 -7.984 -0.554 1.00 0.00 H new ATOM 0 HA GLU A 22 3.326 -6.629 -2.180 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.354 -6.898 -1.962 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.951 -5.525 -2.873 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.474 -7.857 -4.040 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.785 -6.822 -4.571 1.00 0.00 H new ATOM 281 N LYS A 23 3.291 -4.175 -1.648 1.00 0.00 N ATOM 282 CA LYS A 23 3.467 -2.805 -1.180 1.00 0.00 C ATOM 283 C LYS A 23 2.158 -2.027 -1.271 1.00 0.00 C ATOM 284 O LYS A 23 1.565 -1.913 -2.345 1.00 0.00 O ATOM 285 CB LYS A 23 4.550 -2.100 -1.999 1.00 0.00 C ATOM 286 CG LYS A 23 5.899 -2.797 -1.951 1.00 0.00 C ATOM 287 CD LYS A 23 6.737 -2.474 -3.177 1.00 0.00 C ATOM 288 CE LYS A 23 7.279 -1.054 -3.124 1.00 0.00 C ATOM 289 NZ LYS A 23 8.185 -0.763 -4.270 1.00 0.00 N ATOM 0 H LYS A 23 3.808 -4.399 -2.498 1.00 0.00 H new ATOM 0 HA LYS A 23 3.776 -2.841 -0.135 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.222 -2.032 -3.036 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.664 -1.080 -1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.435 -2.493 -1.052 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.751 -3.875 -1.884 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.566 -3.178 -3.248 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.133 -2.601 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.449 -0.348 -3.129 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.818 -0.906 -2.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.533 0.214 -4.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.991 -1.420 -4.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.664 -0.880 -5.163 1.00 0.00 H new ATOM 303 N LEU A 24 1.713 -1.493 -0.140 1.00 0.00 N ATOM 304 CA LEU A 24 0.475 -0.723 -0.092 1.00 0.00 C ATOM 305 C LEU A 24 0.661 0.648 -0.734 1.00 0.00 C ATOM 306 O LEU A 24 1.225 1.559 -0.126 1.00 0.00 O ATOM 307 CB LEU A 24 0.006 -0.562 1.355 1.00 0.00 C ATOM 308 CG LEU A 24 -0.164 -1.855 2.153 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.014 -1.587 3.643 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.515 -2.490 1.857 1.00 0.00 C ATOM 0 H LEU A 24 2.191 -1.579 0.757 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.284 -1.267 -0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.720 0.073 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.947 -0.034 1.350 1.00 0.00 H new ATOM 0 HG LEU A 24 0.617 -2.552 1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.138 -2.519 4.195 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.976 -1.177 3.841 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.773 -0.873 3.962 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.619 -3.409 2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.311 -1.797 2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.584 -2.719 0.794 1.00 0.00 H new ATOM 322 N LEU A 25 0.181 0.789 -1.965 1.00 0.00 N ATOM 323 CA LEU A 25 0.292 2.051 -2.689 1.00 0.00 C ATOM 324 C LEU A 25 -1.087 2.618 -3.009 1.00 0.00 C ATOM 325 O LEU A 25 -1.206 3.693 -3.599 1.00 0.00 O ATOM 326 CB LEU A 25 1.086 1.851 -3.981 1.00 0.00 C ATOM 327 CG LEU A 25 2.416 1.108 -3.844 1.00 0.00 C ATOM 328 CD1 LEU A 25 2.995 0.794 -5.214 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.401 1.925 -3.021 1.00 0.00 C ATOM 0 H LEU A 25 -0.288 0.046 -2.482 1.00 0.00 H new ATOM 0 HA LEU A 25 0.818 2.762 -2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.460 1.307 -4.688 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.283 2.830 -4.418 1.00 0.00 H new ATOM 0 HG LEU A 25 2.233 0.167 -3.325 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.941 0.265 -5.097 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.296 0.169 -5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.163 1.723 -5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.342 1.381 -2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.579 2.882 -3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.989 2.098 -2.027 1.00 0.00 H new ATOM 341 N LEU A 26 -2.126 1.891 -2.615 1.00 0.00 N ATOM 342 CA LEU A 26 -3.498 2.322 -2.857 1.00 0.00 C ATOM 343 C LEU A 26 -4.195 2.682 -1.549 1.00 0.00 C ATOM 344 O LEU A 26 -4.173 1.911 -0.589 1.00 0.00 O ATOM 345 CB LEU A 26 -4.280 1.223 -3.579 1.00 0.00 C ATOM 346 CG LEU A 26 -3.728 0.789 -4.937 1.00 0.00 C ATOM 347 CD1 LEU A 26 -3.118 1.974 -5.669 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.701 -0.321 -4.766 1.00 0.00 C ATOM 0 H LEU A 26 -2.044 1.000 -2.126 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.467 3.211 -3.487 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.322 0.348 -2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.305 1.566 -3.719 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.553 0.404 -5.536 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.730 1.646 -6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.881 2.737 -5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.305 2.390 -5.074 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.319 -0.617 -5.743 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.878 0.037 -4.148 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.170 -1.179 -4.284 1.00 0.00 H new ATOM 360 N PHE A 27 -4.815 3.857 -1.518 1.00 0.00 N ATOM 361 CA PHE A 27 -5.520 4.319 -0.328 1.00 0.00 C ATOM 362 C PHE A 27 -7.031 4.209 -0.514 1.00 0.00 C ATOM 363 O PHE A 27 -7.637 4.997 -1.240 1.00 0.00 O ATOM 364 CB PHE A 27 -5.138 5.767 -0.013 1.00 0.00 C ATOM 365 CG PHE A 27 -5.700 6.265 1.288 1.00 0.00 C ATOM 366 CD1 PHE A 27 -7.042 6.590 1.399 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.886 6.410 2.400 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.563 7.049 2.594 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.401 6.868 3.598 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.741 7.189 3.695 1.00 0.00 C ATOM 0 H PHE A 27 -4.844 4.507 -2.304 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.227 3.683 0.507 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.052 5.850 0.014 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.487 6.411 -0.821 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.689 6.483 0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.837 6.162 2.330 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.611 7.298 2.667 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.756 6.975 4.458 1.00 0.00 H new ATOM 0 HZ PHE A 27 -7.145 7.549 4.630 1.00 0.00 H new ATOM 380 N CYS A 28 -7.632 3.226 0.147 1.00 0.00 N ATOM 381 CA CYS A 28 -9.071 3.010 0.055 1.00 0.00 C ATOM 382 C CYS A 28 -9.836 4.193 0.641 1.00 0.00 C ATOM 383 O CYS A 28 -9.463 4.731 1.683 1.00 0.00 O ATOM 384 CB CYS A 28 -9.462 1.723 0.785 1.00 0.00 C ATOM 385 SG CYS A 28 -11.109 1.086 0.337 1.00 0.00 S ATOM 0 H CYS A 28 -7.145 2.566 0.753 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.333 2.916 -0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.717 0.956 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.434 1.904 1.859 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.193 -0.169 0.666 1.00 0.00 H new ATOM 390 N GLN A 29 -10.909 4.590 -0.036 1.00 0.00 N ATOM 391 CA GLN A 29 -11.726 5.709 0.417 1.00 0.00 C ATOM 392 C GLN A 29 -12.849 5.229 1.331 1.00 0.00 C ATOM 393 O GLN A 29 -13.169 5.875 2.328 1.00 0.00 O ATOM 394 CB GLN A 29 -12.314 6.457 -0.781 1.00 0.00 C ATOM 395 CG GLN A 29 -13.187 5.589 -1.672 1.00 0.00 C ATOM 396 CD GLN A 29 -14.648 5.623 -1.270 1.00 0.00 C ATOM 397 OE1 GLN A 29 -15.198 6.685 -0.977 1.00 0.00 O ATOM 398 NE2 GLN A 29 -15.286 4.459 -1.254 1.00 0.00 N ATOM 0 H GLN A 29 -11.232 4.154 -0.899 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.086 6.387 0.982 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.903 7.299 -0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.500 6.870 -1.376 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.091 5.923 -2.705 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.828 4.561 -1.635 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.791 3.603 -1.504 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -16.271 4.421 -0.992 1.00 0.00 H new ATOM 407 N GLU A 30 -13.441 4.090 0.984 1.00 0.00 N ATOM 408 CA GLU A 30 -14.529 3.524 1.774 1.00 0.00 C ATOM 409 C GLU A 30 -14.065 3.213 3.194 1.00 0.00 C ATOM 410 O GLU A 30 -14.711 3.599 4.168 1.00 0.00 O ATOM 411 CB GLU A 30 -15.063 2.254 1.110 1.00 0.00 C ATOM 412 CG GLU A 30 -16.542 2.011 1.363 1.00 0.00 C ATOM 413 CD GLU A 30 -16.801 1.315 2.685 1.00 0.00 C ATOM 414 OE1 GLU A 30 -15.877 0.649 3.196 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.928 1.438 3.208 1.00 0.00 O ATOM 0 H GLU A 30 -13.186 3.542 0.162 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.329 4.262 1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.892 2.317 0.035 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -14.495 1.398 1.474 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -17.071 2.964 1.349 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.951 1.408 0.553 1.00 0.00 H new ATOM 422 N ASP A 31 -12.942 2.511 3.302 1.00 0.00 N ATOM 423 CA ASP A 31 -12.390 2.147 4.602 1.00 0.00 C ATOM 424 C ASP A 31 -11.399 3.201 5.086 1.00 0.00 C ATOM 425 O ASP A 31 -11.169 3.348 6.286 1.00 0.00 O ATOM 426 CB ASP A 31 -11.705 0.782 4.525 1.00 0.00 C ATOM 427 CG ASP A 31 -12.684 -0.342 4.248 1.00 0.00 C ATOM 428 OD1 ASP A 31 -12.986 -0.588 3.061 1.00 0.00 O ATOM 429 OD2 ASP A 31 -13.148 -0.977 5.218 1.00 0.00 O ATOM 0 H ASP A 31 -12.396 2.183 2.505 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.212 2.092 5.316 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.948 0.802 3.741 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.187 0.585 5.463 1.00 0.00 H new ATOM 434 N GLY A 32 -10.812 3.932 4.143 1.00 0.00 N ATOM 435 CA GLY A 32 -9.851 4.962 4.493 1.00 0.00 C ATOM 436 C GLY A 32 -8.515 4.387 4.920 1.00 0.00 C ATOM 437 O GLY A 32 -7.767 5.022 5.663 1.00 0.00 O ATOM 0 H GLY A 32 -10.985 3.829 3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.703 5.622 3.638 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.255 5.572 5.300 1.00 0.00 H new ATOM 441 N LYS A 33 -8.215 3.181 4.452 1.00 0.00 N ATOM 442 CA LYS A 33 -6.961 2.519 4.789 1.00 0.00 C ATOM 443 C LYS A 33 -6.223 2.075 3.530 1.00 0.00 C ATOM 444 O LYS A 33 -6.844 1.718 2.529 1.00 0.00 O ATOM 445 CB LYS A 33 -7.224 1.311 5.691 1.00 0.00 C ATOM 446 CG LYS A 33 -8.332 0.404 5.184 1.00 0.00 C ATOM 447 CD LYS A 33 -7.779 -0.731 4.337 1.00 0.00 C ATOM 448 CE LYS A 33 -7.337 -1.905 5.198 1.00 0.00 C ATOM 449 NZ LYS A 33 -5.953 -1.723 5.716 1.00 0.00 N ATOM 0 H LYS A 33 -8.824 2.641 3.837 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.335 3.234 5.322 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.306 0.731 5.785 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.482 1.663 6.690 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.883 -0.007 6.030 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.040 0.987 4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.540 -1.063 3.630 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.934 -0.370 3.750 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.026 -2.021 6.035 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.388 -2.824 4.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.545 -2.651 5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.369 -1.261 4.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.977 -1.130 6.570 1.00 0.00 H new ATOM 463 N VAL A 34 -4.895 2.098 3.588 1.00 0.00 N ATOM 464 CA VAL A 34 -4.074 1.695 2.453 1.00 0.00 C ATOM 465 C VAL A 34 -4.120 0.185 2.249 1.00 0.00 C ATOM 466 O VAL A 34 -3.821 -0.584 3.163 1.00 0.00 O ATOM 467 CB VAL A 34 -2.608 2.132 2.638 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.411 3.560 2.151 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.192 1.995 4.095 1.00 0.00 C ATOM 0 H VAL A 34 -4.365 2.391 4.409 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.486 2.190 1.573 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.973 1.479 2.039 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.370 3.851 2.290 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.668 3.622 1.093 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.054 4.231 2.721 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.154 2.308 4.208 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.830 2.624 4.716 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.294 0.955 4.406 1.00 0.00 H new ATOM 479 N ILE A 35 -4.497 -0.232 1.045 1.00 0.00 N ATOM 480 CA ILE A 35 -4.581 -1.651 0.721 1.00 0.00 C ATOM 481 C ILE A 35 -3.755 -1.982 -0.517 1.00 0.00 C ATOM 482 O ILE A 35 -3.414 -1.098 -1.304 1.00 0.00 O ATOM 483 CB ILE A 35 -6.038 -2.089 0.484 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.660 -1.276 -0.653 1.00 0.00 C ATOM 485 CG2 ILE A 35 -6.852 -1.933 1.760 1.00 0.00 C ATOM 486 CD1 ILE A 35 -8.052 -1.730 -1.030 1.00 0.00 C ATOM 0 H ILE A 35 -4.749 0.392 0.278 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.182 -2.194 1.577 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.043 -3.141 0.198 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.696 -0.227 -0.361 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.016 -1.341 -1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.880 -2.247 1.577 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.419 -2.552 2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.842 -0.889 2.073 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.430 -1.109 -1.842 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.020 -2.770 -1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.711 -1.639 -0.167 1.00 0.00 H new ATOM 498 N CYS A 36 -3.437 -3.261 -0.686 1.00 0.00 N ATOM 499 CA CYS A 36 -2.652 -3.710 -1.829 1.00 0.00 C ATOM 500 C CYS A 36 -3.552 -4.312 -2.904 1.00 0.00 C ATOM 501 O CYS A 36 -4.731 -4.576 -2.665 1.00 0.00 O ATOM 502 CB CYS A 36 -1.610 -4.740 -1.386 1.00 0.00 C ATOM 503 SG CYS A 36 -2.301 -6.384 -1.015 1.00 0.00 S ATOM 0 H CYS A 36 -3.711 -4.005 -0.045 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.141 -2.844 -2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.859 -4.842 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.097 -4.365 -0.500 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.321 -6.257 -0.219 1.00 0.00 H new ATOM 508 N TRP A 37 -2.989 -4.525 -4.088 1.00 0.00 N ATOM 509 CA TRP A 37 -3.741 -5.096 -5.200 1.00 0.00 C ATOM 510 C TRP A 37 -4.571 -6.289 -4.740 1.00 0.00 C ATOM 511 O TRP A 37 -5.786 -6.327 -4.940 1.00 0.00 O ATOM 512 CB TRP A 37 -2.790 -5.522 -6.320 1.00 0.00 C ATOM 513 CG TRP A 37 -1.527 -4.715 -6.366 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.267 -5.147 -6.064 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.404 -3.337 -6.733 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.632 -4.120 -6.222 1.00 0.00 N ATOM 517 CE2 TRP A 37 -0.040 -2.999 -6.632 1.00 0.00 C ATOM 518 CE3 TRP A 37 -2.312 -2.355 -7.139 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.434 -1.723 -6.922 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.840 -1.089 -7.425 1.00 0.00 C ATOM 521 CH2 TRP A 37 -0.477 -0.781 -7.317 1.00 0.00 C ATOM 0 H TRP A 37 -2.015 -4.311 -4.303 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.418 -4.331 -5.579 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.536 -6.574 -6.191 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.304 -5.434 -7.277 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.015 -6.148 -5.748 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.637 -4.182 -6.060 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.364 -2.582 -7.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.484 -1.484 -6.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.534 -0.323 -7.738 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -0.139 0.218 -7.550 1.00 0.00 H new ATOM 532 N LEU A 38 -3.910 -7.262 -4.124 1.00 0.00 N ATOM 533 CA LEU A 38 -4.588 -8.458 -3.635 1.00 0.00 C ATOM 534 C LEU A 38 -5.815 -8.088 -2.808 1.00 0.00 C ATOM 535 O LEU A 38 -6.869 -8.713 -2.929 1.00 0.00 O ATOM 536 CB LEU A 38 -3.629 -9.305 -2.796 1.00 0.00 C ATOM 537 CG LEU A 38 -2.698 -10.234 -3.575 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.467 -11.426 -4.121 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.011 -9.478 -4.703 1.00 0.00 C ATOM 0 H LEU A 38 -2.905 -7.247 -3.951 1.00 0.00 H new ATOM 0 HA LEU A 38 -4.916 -9.039 -4.497 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.018 -8.635 -2.191 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.218 -9.909 -2.106 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.932 -10.604 -2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.787 -12.076 -4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.911 -11.982 -3.295 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.255 -11.076 -4.788 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.352 -10.155 -5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.763 -9.079 -5.384 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.425 -8.658 -4.288 1.00 0.00 H new ATOM 551 N CYS A 39 -5.671 -7.068 -1.969 1.00 0.00 N ATOM 552 CA CYS A 39 -6.767 -6.613 -1.122 1.00 0.00 C ATOM 553 C CYS A 39 -7.846 -5.925 -1.953 1.00 0.00 C ATOM 554 O CYS A 39 -9.034 -6.206 -1.800 1.00 0.00 O ATOM 555 CB CYS A 39 -6.246 -5.656 -0.048 1.00 0.00 C ATOM 556 SG CYS A 39 -5.321 -6.473 1.291 1.00 0.00 S ATOM 0 H CYS A 39 -4.805 -6.540 -1.857 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.207 -7.485 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.602 -4.914 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.090 -5.118 0.384 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.153 -7.729 0.999 1.00 0.00 H new ATOM 561 N GLU A 40 -7.423 -5.023 -2.833 1.00 0.00 N ATOM 562 CA GLU A 40 -8.353 -4.294 -3.687 1.00 0.00 C ATOM 563 C GLU A 40 -9.179 -5.256 -4.537 1.00 0.00 C ATOM 564 O GLU A 40 -10.379 -5.060 -4.725 1.00 0.00 O ATOM 565 CB GLU A 40 -7.594 -3.320 -4.591 1.00 0.00 C ATOM 566 CG GLU A 40 -8.458 -2.697 -5.675 1.00 0.00 C ATOM 567 CD GLU A 40 -8.779 -3.668 -6.795 1.00 0.00 C ATOM 568 OE1 GLU A 40 -7.834 -4.278 -7.339 1.00 0.00 O ATOM 569 OE2 GLU A 40 -9.973 -3.817 -7.128 1.00 0.00 O ATOM 0 H GLU A 40 -6.442 -4.780 -2.973 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.030 -3.730 -3.045 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.166 -2.527 -3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.761 -3.845 -5.059 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.387 -2.339 -5.232 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.946 -1.828 -6.088 1.00 0.00 H new ATOM 576 N ARG A 41 -8.526 -6.295 -5.047 1.00 0.00 N ATOM 577 CA ARG A 41 -9.198 -7.287 -5.878 1.00 0.00 C ATOM 578 C ARG A 41 -10.034 -8.235 -5.024 1.00 0.00 C ATOM 579 O ARG A 41 -10.734 -9.103 -5.546 1.00 0.00 O ATOM 580 CB ARG A 41 -8.174 -8.083 -6.689 1.00 0.00 C ATOM 581 CG ARG A 41 -7.474 -7.262 -7.760 1.00 0.00 C ATOM 582 CD ARG A 41 -7.010 -8.134 -8.916 1.00 0.00 C ATOM 583 NE ARG A 41 -6.194 -7.389 -9.871 1.00 0.00 N ATOM 584 CZ ARG A 41 -5.038 -7.833 -10.353 1.00 0.00 C ATOM 585 NH1 ARG A 41 -4.566 -9.012 -9.972 1.00 0.00 N ATOM 586 NH2 ARG A 41 -4.353 -7.097 -11.218 1.00 0.00 N ATOM 0 H ARG A 41 -7.532 -6.472 -4.899 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.863 -6.760 -6.563 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.426 -8.493 -6.011 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -8.675 -8.929 -7.161 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.152 -6.493 -8.132 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.617 -6.748 -7.324 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.436 -8.975 -8.528 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.878 -8.550 -9.428 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.530 -6.478 -10.185 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.091 -9.581 -9.307 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.678 -9.350 -10.344 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.713 -6.190 -11.513 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.466 -7.438 -11.588 1.00 0.00 H new ATOM 600 N SER A 42 -9.956 -8.063 -3.708 1.00 0.00 N ATOM 601 CA SER A 42 -10.702 -8.906 -2.781 1.00 0.00 C ATOM 602 C SER A 42 -12.092 -8.331 -2.523 1.00 0.00 C ATOM 603 O SER A 42 -12.255 -7.122 -2.369 1.00 0.00 O ATOM 604 CB SER A 42 -9.942 -9.045 -1.461 1.00 0.00 C ATOM 605 OG SER A 42 -10.497 -10.073 -0.659 1.00 0.00 O ATOM 0 H SER A 42 -9.384 -7.347 -3.260 1.00 0.00 H new ATOM 0 HA SER A 42 -10.813 -9.892 -3.233 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.893 -9.263 -1.663 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.973 -8.100 -0.919 1.00 0.00 H new ATOM 0 HG SER A 42 -9.993 -10.143 0.178 1.00 0.00 H new ATOM 611 N GLN A 43 -13.088 -9.209 -2.477 1.00 0.00 N ATOM 612 CA GLN A 43 -14.464 -8.790 -2.238 1.00 0.00 C ATOM 613 C GLN A 43 -14.548 -7.859 -1.032 1.00 0.00 C ATOM 614 O GLN A 43 -15.424 -6.998 -0.962 1.00 0.00 O ATOM 615 CB GLN A 43 -15.361 -10.010 -2.019 1.00 0.00 C ATOM 616 CG GLN A 43 -15.826 -10.663 -3.310 1.00 0.00 C ATOM 617 CD GLN A 43 -14.882 -11.749 -3.788 1.00 0.00 C ATOM 618 OE1 GLN A 43 -13.767 -11.344 -4.386 1.00 0.00 O flip ATOM 619 NE2 GLN A 43 -15.152 -12.939 -3.623 1.00 0.00 N flip ATOM 0 H GLN A 43 -12.968 -10.214 -2.602 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.810 -8.247 -3.118 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.820 -10.746 -1.424 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -16.234 -9.710 -1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.818 -11.089 -3.160 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.920 -9.902 -4.084 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.020 -13.205 -3.158 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.508 -13.658 -3.951 1.00 0.00 H new ATOM 628 N GLU A 44 -13.632 -8.040 -0.087 1.00 0.00 N ATOM 629 CA GLU A 44 -13.604 -7.216 1.116 1.00 0.00 C ATOM 630 C GLU A 44 -13.536 -5.734 0.760 1.00 0.00 C ATOM 631 O GLU A 44 -14.113 -4.891 1.448 1.00 0.00 O ATOM 632 CB GLU A 44 -12.409 -7.596 1.994 1.00 0.00 C ATOM 633 CG GLU A 44 -12.639 -7.348 3.475 1.00 0.00 C ATOM 634 CD GLU A 44 -11.515 -7.888 4.338 1.00 0.00 C ATOM 635 OE1 GLU A 44 -11.046 -9.013 4.068 1.00 0.00 O ATOM 636 OE2 GLU A 44 -11.104 -7.184 5.284 1.00 0.00 O ATOM 0 H GLU A 44 -12.900 -8.749 -0.130 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.525 -7.397 1.670 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.178 -8.650 1.842 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.536 -7.029 1.670 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.743 -6.277 3.648 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.578 -7.812 3.776 1.00 0.00 H new ATOM 643 N HIS A 45 -12.828 -5.423 -0.321 1.00 0.00 N ATOM 644 CA HIS A 45 -12.684 -4.043 -0.771 1.00 0.00 C ATOM 645 C HIS A 45 -13.283 -3.859 -2.162 1.00 0.00 C ATOM 646 O HIS A 45 -13.167 -2.791 -2.762 1.00 0.00 O ATOM 647 CB HIS A 45 -11.210 -3.638 -0.780 1.00 0.00 C ATOM 648 CG HIS A 45 -10.644 -3.404 0.587 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.992 -2.325 1.371 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.750 -4.120 1.309 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.335 -2.385 2.516 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.576 -3.465 2.504 1.00 0.00 N ATOM 0 H HIS A 45 -12.345 -6.108 -0.902 1.00 0.00 H new ATOM 0 HA HIS A 45 -13.225 -3.402 -0.075 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.631 -4.417 -1.275 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -11.095 -2.730 -1.372 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.265 -5.035 1.003 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.407 -1.672 3.324 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -8.960 -3.765 3.260 1.00 0.00 H new ATOM 660 N ARG A 46 -13.924 -4.908 -2.668 1.00 0.00 N ATOM 661 CA ARG A 46 -14.539 -4.862 -3.989 1.00 0.00 C ATOM 662 C ARG A 46 -15.577 -3.746 -4.067 1.00 0.00 C ATOM 663 O ARG A 46 -16.497 -3.681 -3.252 1.00 0.00 O ATOM 664 CB ARG A 46 -15.194 -6.205 -4.316 1.00 0.00 C ATOM 665 CG ARG A 46 -16.154 -6.144 -5.493 1.00 0.00 C ATOM 666 CD ARG A 46 -15.428 -6.344 -6.815 1.00 0.00 C ATOM 667 NE ARG A 46 -14.975 -5.079 -7.387 1.00 0.00 N ATOM 668 CZ ARG A 46 -15.758 -4.266 -8.086 1.00 0.00 C ATOM 669 NH1 ARG A 46 -17.028 -4.583 -8.297 1.00 0.00 N ATOM 670 NH2 ARG A 46 -15.272 -3.132 -8.574 1.00 0.00 N ATOM 0 H ARG A 46 -14.031 -5.799 -2.183 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.756 -4.659 -4.720 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.415 -6.937 -4.531 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -15.732 -6.561 -3.437 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -16.921 -6.910 -5.378 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -16.664 -5.181 -5.499 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -14.571 -7.000 -6.662 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.091 -6.844 -7.521 1.00 0.00 H new ATOM 0 HE ARG A 46 -14.003 -4.805 -7.241 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -17.406 -5.453 -7.922 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -17.627 -3.957 -8.834 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -14.296 -2.884 -8.412 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -15.874 -2.508 -9.111 1.00 0.00 H new ATOM 684 N GLY A 47 -15.422 -2.868 -5.053 1.00 0.00 N ATOM 685 CA GLY A 47 -16.352 -1.766 -5.219 1.00 0.00 C ATOM 686 C GLY A 47 -15.896 -0.510 -4.504 1.00 0.00 C ATOM 687 O GLY A 47 -16.614 0.489 -4.470 1.00 0.00 O ATOM 0 H GLY A 47 -14.669 -2.900 -5.740 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -16.472 -1.553 -6.281 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -17.331 -2.061 -4.841 1.00 0.00 H new ATOM 691 N HIS A 48 -14.698 -0.560 -3.929 1.00 0.00 N ATOM 692 CA HIS A 48 -14.148 0.583 -3.209 1.00 0.00 C ATOM 693 C HIS A 48 -13.137 1.332 -4.071 1.00 0.00 C ATOM 694 O HIS A 48 -12.136 0.763 -4.508 1.00 0.00 O ATOM 695 CB HIS A 48 -13.486 0.123 -1.909 1.00 0.00 C ATOM 696 CG HIS A 48 -14.365 -0.747 -1.065 1.00 0.00 C ATOM 697 ND1 HIS A 48 -15.630 -1.186 -1.263 1.00 0.00 N flip ATOM 698 CD2 HIS A 48 -13.965 -1.268 0.148 1.00 0.00 C flip ATOM 699 CE1 HIS A 48 -15.968 -1.958 -0.179 1.00 0.00 C flip ATOM 700 NE2 HIS A 48 -14.946 -1.992 0.658 1.00 0.00 N flip ATOM 0 H HIS A 48 -14.090 -1.379 -3.948 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.968 1.260 -2.970 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.573 -0.421 -2.149 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -13.193 0.999 -1.331 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.001 -1.109 0.609 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -16.915 -2.456 -0.034 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -14.919 -2.492 1.547 1.00 0.00 H new ATOM 708 N HIS A 49 -13.406 2.611 -4.314 1.00 0.00 N ATOM 709 CA HIS A 49 -12.519 3.439 -5.124 1.00 0.00 C ATOM 710 C HIS A 49 -11.154 3.584 -4.460 1.00 0.00 C ATOM 711 O HIS A 49 -11.047 4.077 -3.336 1.00 0.00 O ATOM 712 CB HIS A 49 -13.139 4.818 -5.350 1.00 0.00 C ATOM 713 CG HIS A 49 -14.175 4.839 -6.432 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.524 4.688 -6.186 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.054 4.996 -7.771 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.187 4.750 -7.326 1.00 0.00 C ATOM 717 NE2 HIS A 49 -15.318 4.937 -8.304 1.00 0.00 N ATOM 0 H HIS A 49 -14.231 3.097 -3.962 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.384 2.948 -6.088 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.591 5.161 -4.419 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.349 5.526 -5.601 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.134 5.141 -8.318 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.257 4.663 -7.440 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -15.549 5.023 -9.294 1.00 0.00 H new ATOM 726 N THR A 50 -10.110 3.152 -5.161 1.00 0.00 N ATOM 727 CA THR A 50 -8.752 3.233 -4.639 1.00 0.00 C ATOM 728 C THR A 50 -7.921 4.243 -5.421 1.00 0.00 C ATOM 729 O THR A 50 -8.018 4.326 -6.646 1.00 0.00 O ATOM 730 CB THR A 50 -8.050 1.862 -4.685 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.348 1.201 -5.920 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.488 0.990 -3.518 1.00 0.00 C ATOM 0 H THR A 50 -10.180 2.742 -6.092 1.00 0.00 H new ATOM 0 HA THR A 50 -8.831 3.558 -3.602 1.00 0.00 H new ATOM 0 HB THR A 50 -6.975 2.026 -4.611 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.897 0.331 -5.943 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.979 0.028 -3.572 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.233 1.483 -2.580 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.566 0.834 -3.565 1.00 0.00 H new ATOM 740 N PHE A 51 -7.103 5.009 -4.707 1.00 0.00 N ATOM 741 CA PHE A 51 -6.255 6.015 -5.335 1.00 0.00 C ATOM 742 C PHE A 51 -4.792 5.807 -4.956 1.00 0.00 C ATOM 743 O PHE A 51 -4.462 5.453 -3.824 1.00 0.00 O ATOM 744 CB PHE A 51 -6.704 7.420 -4.927 1.00 0.00 C ATOM 745 CG PHE A 51 -8.194 7.609 -4.971 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.008 7.023 -4.015 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.779 8.373 -5.968 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.379 7.195 -4.053 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.149 8.549 -6.010 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.950 7.958 -5.052 1.00 0.00 C ATOM 0 H PHE A 51 -7.009 4.952 -3.693 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.351 5.910 -6.416 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.349 7.628 -3.918 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.234 8.149 -5.587 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.566 6.425 -3.231 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -8.158 8.836 -6.720 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.003 6.733 -3.302 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.593 9.148 -6.791 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.021 8.093 -5.084 1.00 0.00 H new ATOM 760 N PRO A 52 -3.892 6.030 -5.925 1.00 0.00 N ATOM 761 CA PRO A 52 -2.449 5.873 -5.717 1.00 0.00 C ATOM 762 C PRO A 52 -1.875 6.948 -4.801 1.00 0.00 C ATOM 763 O PRO A 52 -1.281 7.923 -5.265 1.00 0.00 O ATOM 764 CB PRO A 52 -1.871 6.009 -7.128 1.00 0.00 C ATOM 765 CG PRO A 52 -2.873 6.822 -7.872 1.00 0.00 C ATOM 766 CD PRO A 52 -4.213 6.454 -7.298 1.00 0.00 C ATOM 0 HA PRO A 52 -2.208 4.927 -5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.898 6.499 -7.111 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.729 5.034 -7.593 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.677 7.888 -7.753 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.834 6.608 -8.940 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.900 7.300 -7.307 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.687 5.653 -7.865 1.00 0.00 H new