USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=9 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 170:sc= -1.25 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -0.359 K(o=-4.9,f=-5.7) USER MOD Set 1.3: A 48 HIS : no HD1:sc= -3.29! C(o=-4.9!,f=-5.2!) USER MOD Set 2.1: A 17 CYS SG : rot 120:sc= -0.899 USER MOD Set 2.2: A 20 HIS :FLIP no HE2:sc= -8.08! C(o=-11!,f=-9.6!) USER MOD Set 2.3: A 36 CYS SG : rot -111:sc= -1.08 USER MOD Set 2.4: A 39 CYS SG : rot 1:sc= 0.448 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -1.25 F(o=-3.3!,f=-1.3) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.15 K(o=-0.15,f=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HE2:sc= 0.117 K(o=0.12,f=-0.45) USER MOD Single : A 50 THR OG1 : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.266 -0.224 3.773 1.00 0.00 N ATOM 169 CA ASP A 15 3.840 -0.481 3.939 1.00 0.00 C ATOM 170 C ASP A 15 3.445 -1.798 3.278 1.00 0.00 C ATOM 171 O ASP A 15 2.464 -1.862 2.536 1.00 0.00 O ATOM 172 CB ASP A 15 3.021 0.667 3.347 1.00 0.00 C ATOM 173 CG ASP A 15 3.080 1.920 4.199 1.00 0.00 C ATOM 174 OD1 ASP A 15 4.058 2.074 4.961 1.00 0.00 O ATOM 175 OD2 ASP A 15 2.149 2.746 4.103 1.00 0.00 O ATOM 0 HA ASP A 15 3.631 -0.554 5.006 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.389 0.894 2.346 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.983 0.352 3.241 1.00 0.00 H new ATOM 180 N HIS A 16 4.215 -2.846 3.551 1.00 0.00 N ATOM 181 CA HIS A 16 3.945 -4.162 2.982 1.00 0.00 C ATOM 182 C HIS A 16 2.710 -4.788 3.623 1.00 0.00 C ATOM 183 O HIS A 16 2.628 -4.912 4.846 1.00 0.00 O ATOM 184 CB HIS A 16 5.153 -5.080 3.172 1.00 0.00 C ATOM 185 CG HIS A 16 6.140 -5.012 2.047 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.678 -5.989 1.281 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.688 -3.829 1.597 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.531 -5.385 0.390 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.519 -4.081 0.602 1.00 0.00 N flip ATOM 0 H HIS A 16 5.031 -2.810 4.162 1.00 0.00 H new ATOM 0 HA HIS A 16 3.756 -4.038 1.916 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.656 -4.817 4.102 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.805 -6.108 3.278 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.486 -6.988 1.352 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.471 -2.849 1.996 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.116 -5.893 -0.362 1.00 0.00 H new ATOM 198 N CYS A 17 1.752 -5.180 2.790 1.00 0.00 N ATOM 199 CA CYS A 17 0.521 -5.792 3.275 1.00 0.00 C ATOM 200 C CYS A 17 0.821 -7.038 4.102 1.00 0.00 C ATOM 201 O CYS A 17 1.393 -8.006 3.601 1.00 0.00 O ATOM 202 CB CYS A 17 -0.390 -6.154 2.100 1.00 0.00 C ATOM 203 SG CYS A 17 -2.097 -6.569 2.582 1.00 0.00 S ATOM 0 H CYS A 17 1.805 -5.085 1.776 1.00 0.00 H new ATOM 0 HA CYS A 17 0.012 -5.069 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.414 -5.317 1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.042 -7.001 1.567 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.922 -5.743 2.010 1.00 0.00 H new ATOM 208 N ALA A 18 0.432 -7.007 5.372 1.00 0.00 N ATOM 209 CA ALA A 18 0.657 -8.134 6.269 1.00 0.00 C ATOM 210 C ALA A 18 -0.223 -9.320 5.891 1.00 0.00 C ATOM 211 O ALA A 18 -0.140 -10.386 6.501 1.00 0.00 O ATOM 212 CB ALA A 18 0.399 -7.721 7.710 1.00 0.00 C ATOM 0 H ALA A 18 -0.041 -6.213 5.803 1.00 0.00 H new ATOM 0 HA ALA A 18 1.698 -8.442 6.172 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.571 -8.572 8.369 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.074 -6.909 7.982 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.633 -7.385 7.813 1.00 0.00 H new ATOM 218 N ARG A 19 -1.066 -9.128 4.882 1.00 0.00 N ATOM 219 CA ARG A 19 -1.963 -10.182 4.424 1.00 0.00 C ATOM 220 C ARG A 19 -1.385 -10.898 3.206 1.00 0.00 C ATOM 221 O ARG A 19 -1.398 -12.127 3.131 1.00 0.00 O ATOM 222 CB ARG A 19 -3.336 -9.601 4.083 1.00 0.00 C ATOM 223 CG ARG A 19 -4.275 -10.599 3.425 1.00 0.00 C ATOM 224 CD ARG A 19 -5.713 -10.105 3.438 1.00 0.00 C ATOM 225 NE ARG A 19 -6.671 -11.207 3.459 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.902 -11.120 2.970 1.00 0.00 C ATOM 227 NH1 ARG A 19 -8.323 -9.987 2.423 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.716 -12.166 3.026 1.00 0.00 N ATOM 0 H ARG A 19 -1.147 -8.252 4.366 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.073 -10.906 5.231 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.799 -9.227 4.996 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.205 -8.747 3.419 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.959 -10.774 2.397 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.213 -11.555 3.945 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.871 -9.471 4.311 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.892 -9.486 2.559 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.378 -12.092 3.872 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.700 -9.180 2.378 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.269 -9.923 2.048 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.396 -13.039 3.445 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.662 -12.097 2.650 1.00 0.00 H new ATOM 242 N HIS A 20 -0.879 -10.120 2.255 1.00 0.00 N ATOM 243 CA HIS A 20 -0.296 -10.678 1.040 1.00 0.00 C ATOM 244 C HIS A 20 1.182 -10.317 0.931 1.00 0.00 C ATOM 245 O HIS A 20 1.969 -11.054 0.338 1.00 0.00 O ATOM 246 CB HIS A 20 -1.049 -10.173 -0.191 1.00 0.00 C ATOM 247 CG HIS A 20 -2.537 -10.290 -0.073 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.367 -11.327 -0.332 1.00 0.00 N flip ATOM 249 CD2 HIS A 20 -3.342 -9.255 0.355 1.00 0.00 C flip ATOM 250 CE1 HIS A 20 -4.645 -10.905 -0.057 1.00 0.00 C flip ATOM 251 NE2 HIS A 20 -4.602 -9.651 0.356 1.00 0.00 N flip ATOM 0 H HIS A 20 -0.861 -9.101 2.302 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.384 -11.763 1.090 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.788 -9.129 -0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.717 -10.733 -1.065 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.094 -12.250 -0.669 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.996 -8.274 0.644 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.539 -11.501 -0.161 1.00 0.00 H new ATOM 259 N GLY A 21 1.552 -9.178 1.507 1.00 0.00 N ATOM 260 CA GLY A 21 2.935 -8.739 1.462 1.00 0.00 C ATOM 261 C GLY A 21 3.165 -7.653 0.429 1.00 0.00 C ATOM 262 O GLY A 21 4.192 -6.975 0.451 1.00 0.00 O ATOM 0 H GLY A 21 0.919 -8.551 2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.228 -8.369 2.445 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.576 -9.591 1.238 1.00 0.00 H new ATOM 266 N GLU A 22 2.208 -7.489 -0.479 1.00 0.00 N ATOM 267 CA GLU A 22 2.314 -6.480 -1.526 1.00 0.00 C ATOM 268 C GLU A 22 2.391 -5.079 -0.925 1.00 0.00 C ATOM 269 O GLU A 22 1.732 -4.781 0.071 1.00 0.00 O ATOM 270 CB GLU A 22 1.120 -6.574 -2.478 1.00 0.00 C ATOM 271 CG GLU A 22 1.331 -7.548 -3.625 1.00 0.00 C ATOM 272 CD GLU A 22 2.786 -7.660 -4.035 1.00 0.00 C ATOM 273 OE1 GLU A 22 3.422 -6.609 -4.262 1.00 0.00 O ATOM 274 OE2 GLU A 22 3.290 -8.799 -4.129 1.00 0.00 O ATOM 0 H GLU A 22 1.351 -8.042 -0.511 1.00 0.00 H new ATOM 0 HA GLU A 22 3.231 -6.668 -2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.239 -6.877 -1.913 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.913 -5.585 -2.886 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.963 -8.532 -3.334 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.739 -7.227 -4.483 1.00 0.00 H new ATOM 281 N LYS A 23 3.200 -4.223 -1.539 1.00 0.00 N ATOM 282 CA LYS A 23 3.365 -2.853 -1.067 1.00 0.00 C ATOM 283 C LYS A 23 2.074 -2.059 -1.241 1.00 0.00 C ATOM 284 O LYS A 23 1.613 -1.843 -2.363 1.00 0.00 O ATOM 285 CB LYS A 23 4.505 -2.165 -1.822 1.00 0.00 C ATOM 286 CG LYS A 23 5.813 -2.935 -1.781 1.00 0.00 C ATOM 287 CD LYS A 23 6.624 -2.725 -3.049 1.00 0.00 C ATOM 288 CE LYS A 23 7.385 -1.409 -3.012 1.00 0.00 C ATOM 289 NZ LYS A 23 8.748 -1.572 -2.437 1.00 0.00 N ATOM 0 H LYS A 23 3.752 -4.454 -2.365 1.00 0.00 H new ATOM 0 HA LYS A 23 3.610 -2.888 -0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.208 -2.024 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.663 -1.173 -1.399 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.397 -2.616 -0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.607 -3.997 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.326 -3.549 -3.174 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.960 -2.738 -3.913 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.463 -1.006 -4.022 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.826 -0.683 -2.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.234 -0.652 -2.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.674 -1.932 -1.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.290 -2.245 -3.015 1.00 0.00 H new ATOM 303 N LEU A 24 1.496 -1.626 -0.126 1.00 0.00 N ATOM 304 CA LEU A 24 0.259 -0.854 -0.156 1.00 0.00 C ATOM 305 C LEU A 24 0.489 0.520 -0.777 1.00 0.00 C ATOM 306 O LEU A 24 1.060 1.411 -0.147 1.00 0.00 O ATOM 307 CB LEU A 24 -0.303 -0.699 1.259 1.00 0.00 C ATOM 308 CG LEU A 24 -0.444 -1.987 2.070 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.351 -1.694 3.559 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.757 -2.682 1.742 1.00 0.00 C ATOM 0 H LEU A 24 1.864 -1.796 0.810 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.462 -1.394 -0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.341 -0.014 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.284 -0.228 1.189 1.00 0.00 H new ATOM 0 HG LEU A 24 0.375 -2.654 1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.454 -2.623 4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.615 -1.241 3.781 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.148 -1.008 3.845 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.841 -3.597 2.328 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.589 -2.020 1.982 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.783 -2.928 0.680 1.00 0.00 H new ATOM 322 N LEU A 25 0.038 0.686 -2.016 1.00 0.00 N ATOM 323 CA LEU A 25 0.192 1.953 -2.723 1.00 0.00 C ATOM 324 C LEU A 25 -1.167 2.567 -3.042 1.00 0.00 C ATOM 325 O LEU A 25 -1.250 3.677 -3.569 1.00 0.00 O ATOM 326 CB LEU A 25 0.987 1.746 -4.013 1.00 0.00 C ATOM 327 CG LEU A 25 2.302 0.978 -3.875 1.00 0.00 C ATOM 328 CD1 LEU A 25 2.802 0.527 -5.239 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.349 1.834 -3.178 1.00 0.00 C ATOM 0 H LEU A 25 -0.437 -0.041 -2.551 1.00 0.00 H new ATOM 0 HA LEU A 25 0.736 2.639 -2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.354 1.217 -4.726 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.204 2.724 -4.443 1.00 0.00 H new ATOM 0 HG LEU A 25 2.121 0.093 -3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.739 -0.018 -5.121 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.060 -0.123 -5.702 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.966 1.399 -5.873 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.278 1.271 -3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.527 2.738 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.993 2.107 -2.185 1.00 0.00 H new ATOM 341 N LEU A 26 -2.230 1.839 -2.719 1.00 0.00 N ATOM 342 CA LEU A 26 -3.587 2.313 -2.969 1.00 0.00 C ATOM 343 C LEU A 26 -4.279 2.696 -1.665 1.00 0.00 C ATOM 344 O LEU A 26 -4.338 1.903 -0.725 1.00 0.00 O ATOM 345 CB LEU A 26 -4.398 1.238 -3.694 1.00 0.00 C ATOM 346 CG LEU A 26 -3.810 0.727 -5.010 1.00 0.00 C ATOM 347 CD1 LEU A 26 -3.121 1.855 -5.760 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.840 -0.416 -4.752 1.00 0.00 C ATOM 0 H LEU A 26 -2.179 0.918 -2.283 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.525 3.200 -3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.522 0.390 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.393 1.635 -3.894 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.625 0.352 -5.629 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.709 1.473 -6.694 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.843 2.642 -5.978 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.316 2.261 -5.147 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.431 -0.767 -5.699 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.028 -0.067 -4.114 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.364 -1.234 -4.258 1.00 0.00 H new ATOM 360 N PHE A 27 -4.804 3.916 -1.615 1.00 0.00 N ATOM 361 CA PHE A 27 -5.494 4.404 -0.427 1.00 0.00 C ATOM 362 C PHE A 27 -7.004 4.233 -0.566 1.00 0.00 C ATOM 363 O PHE A 27 -7.650 4.930 -1.349 1.00 0.00 O ATOM 364 CB PHE A 27 -5.156 5.876 -0.183 1.00 0.00 C ATOM 365 CG PHE A 27 -5.598 6.378 1.161 1.00 0.00 C ATOM 366 CD1 PHE A 27 -6.924 6.706 1.392 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.687 6.522 2.195 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.334 7.168 2.628 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.091 6.983 3.434 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.416 7.308 3.650 1.00 0.00 C ATOM 0 H PHE A 27 -4.765 4.585 -2.384 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.157 3.815 0.426 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.079 6.013 -0.277 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.623 6.481 -0.960 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.646 6.599 0.596 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.649 6.271 2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.371 7.419 2.795 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.371 7.089 4.232 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.733 7.671 4.616 1.00 0.00 H new ATOM 380 N CYS A 28 -7.560 3.300 0.199 1.00 0.00 N ATOM 381 CA CYS A 28 -8.993 3.035 0.162 1.00 0.00 C ATOM 382 C CYS A 28 -9.771 4.151 0.853 1.00 0.00 C ATOM 383 O CYS A 28 -9.479 4.510 1.993 1.00 0.00 O ATOM 384 CB CYS A 28 -9.303 1.694 0.831 1.00 0.00 C ATOM 385 SG CYS A 28 -10.766 0.845 0.154 1.00 0.00 S ATOM 0 H CYS A 28 -7.040 2.715 0.852 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.302 2.993 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.437 1.040 0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.453 1.859 1.898 1.00 0.00 H new ATOM 0 HG CYS A 28 -10.818 -0.367 0.620 1.00 0.00 H new ATOM 390 N GLN A 29 -10.762 4.695 0.153 1.00 0.00 N ATOM 391 CA GLN A 29 -11.581 5.771 0.699 1.00 0.00 C ATOM 392 C GLN A 29 -12.711 5.213 1.557 1.00 0.00 C ATOM 393 O GLN A 29 -12.984 5.717 2.646 1.00 0.00 O ATOM 394 CB GLN A 29 -12.157 6.625 -0.431 1.00 0.00 C ATOM 395 CG GLN A 29 -11.210 7.710 -0.918 1.00 0.00 C ATOM 396 CD GLN A 29 -11.324 8.989 -0.112 1.00 0.00 C ATOM 397 OE1 GLN A 29 -12.357 9.259 0.503 1.00 0.00 O ATOM 398 NE2 GLN A 29 -10.262 9.786 -0.111 1.00 0.00 N ATOM 0 H GLN A 29 -11.017 4.409 -0.792 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.945 6.394 1.328 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.416 5.977 -1.269 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.082 7.089 -0.089 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.185 7.343 -0.866 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.419 7.926 -1.966 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.427 9.523 -0.634 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.281 10.661 0.413 1.00 0.00 H new ATOM 407 N GLU A 30 -13.366 4.168 1.059 1.00 0.00 N ATOM 408 CA GLU A 30 -14.468 3.543 1.780 1.00 0.00 C ATOM 409 C GLU A 30 -14.046 3.168 3.198 1.00 0.00 C ATOM 410 O GLU A 30 -14.833 3.276 4.140 1.00 0.00 O ATOM 411 CB GLU A 30 -14.953 2.298 1.035 1.00 0.00 C ATOM 412 CG GLU A 30 -15.734 2.611 -0.230 1.00 0.00 C ATOM 413 CD GLU A 30 -14.919 3.397 -1.239 1.00 0.00 C ATOM 414 OE1 GLU A 30 -13.722 3.082 -1.408 1.00 0.00 O ATOM 415 OE2 GLU A 30 -15.476 4.327 -1.858 1.00 0.00 O ATOM 0 H GLU A 30 -13.152 3.737 0.160 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.284 4.263 1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.092 1.681 0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.580 1.707 1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -16.069 1.679 -0.686 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.628 3.178 0.030 1.00 0.00 H new ATOM 422 N ASP A 31 -12.801 2.728 3.342 1.00 0.00 N ATOM 423 CA ASP A 31 -12.274 2.338 4.645 1.00 0.00 C ATOM 424 C ASP A 31 -11.286 3.377 5.164 1.00 0.00 C ATOM 425 O ASP A 31 -11.166 3.585 6.371 1.00 0.00 O ATOM 426 CB ASP A 31 -11.595 0.970 4.555 1.00 0.00 C ATOM 427 CG ASP A 31 -12.572 -0.140 4.218 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.202 -0.679 5.151 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.704 -0.470 3.021 1.00 0.00 O ATOM 0 H ASP A 31 -12.138 2.632 2.573 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.108 2.276 5.344 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.813 1.005 3.796 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.108 0.746 5.504 1.00 0.00 H new ATOM 434 N GLY A 32 -10.578 4.026 4.244 1.00 0.00 N ATOM 435 CA GLY A 32 -9.608 5.034 4.629 1.00 0.00 C ATOM 436 C GLY A 32 -8.256 4.439 4.966 1.00 0.00 C ATOM 437 O GLY A 32 -7.457 5.053 5.674 1.00 0.00 O ATOM 0 H GLY A 32 -10.659 3.871 3.239 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.493 5.752 3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.984 5.585 5.491 1.00 0.00 H new ATOM 441 N LYS A 33 -7.997 3.238 4.460 1.00 0.00 N ATOM 442 CA LYS A 33 -6.732 2.558 4.710 1.00 0.00 C ATOM 443 C LYS A 33 -6.049 2.178 3.400 1.00 0.00 C ATOM 444 O LYS A 33 -6.711 1.952 2.387 1.00 0.00 O ATOM 445 CB LYS A 33 -6.962 1.306 5.560 1.00 0.00 C ATOM 446 CG LYS A 33 -7.773 0.233 4.854 1.00 0.00 C ATOM 447 CD LYS A 33 -7.355 -1.161 5.293 1.00 0.00 C ATOM 448 CE LYS A 33 -6.265 -1.724 4.394 1.00 0.00 C ATOM 449 NZ LYS A 33 -5.313 -2.585 5.150 1.00 0.00 N ATOM 0 H LYS A 33 -8.647 2.715 3.874 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.081 3.244 5.252 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.997 0.890 5.848 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.473 1.590 6.480 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.833 0.379 5.064 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.645 0.330 3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.998 -1.128 6.322 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.220 -1.824 5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.720 -2.304 3.591 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.720 -0.904 3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.585 -2.950 4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.860 -2.026 5.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.828 -3.382 5.575 1.00 0.00 H new ATOM 463 N VAL A 34 -4.722 2.109 3.428 1.00 0.00 N ATOM 464 CA VAL A 34 -3.950 1.754 2.243 1.00 0.00 C ATOM 465 C VAL A 34 -4.012 0.254 1.975 1.00 0.00 C ATOM 466 O VAL A 34 -3.458 -0.544 2.731 1.00 0.00 O ATOM 467 CB VAL A 34 -2.477 2.179 2.385 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.281 3.603 1.889 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.020 2.041 3.829 1.00 0.00 C ATOM 0 H VAL A 34 -4.159 2.294 4.258 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.395 2.288 1.404 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.866 1.519 1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.234 3.885 1.998 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.567 3.665 0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.902 4.281 2.475 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.977 2.346 3.911 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.635 2.676 4.467 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.121 1.003 4.145 1.00 0.00 H new ATOM 479 N ILE A 35 -4.689 -0.121 0.896 1.00 0.00 N ATOM 480 CA ILE A 35 -4.822 -1.525 0.528 1.00 0.00 C ATOM 481 C ILE A 35 -3.938 -1.866 -0.667 1.00 0.00 C ATOM 482 O ILE A 35 -3.377 -0.980 -1.312 1.00 0.00 O ATOM 483 CB ILE A 35 -6.282 -1.883 0.191 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.748 -1.109 -1.044 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.186 -1.590 1.379 1.00 0.00 C ATOM 486 CD1 ILE A 35 -8.151 -1.463 -1.484 1.00 0.00 C ATOM 0 H ILE A 35 -5.154 0.528 0.261 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.503 -2.109 1.391 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.338 -2.949 -0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.701 -0.041 -0.833 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.058 -1.302 -1.866 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.214 -1.848 1.126 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.864 -2.182 2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.128 -0.530 1.627 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.415 -0.877 -2.364 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.199 -2.524 -1.727 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.851 -1.243 -0.678 1.00 0.00 H new ATOM 498 N CYS A 36 -3.820 -3.157 -0.958 1.00 0.00 N ATOM 499 CA CYS A 36 -3.005 -3.618 -2.077 1.00 0.00 C ATOM 500 C CYS A 36 -3.857 -4.368 -3.097 1.00 0.00 C ATOM 501 O CYS A 36 -4.951 -4.836 -2.783 1.00 0.00 O ATOM 502 CB CYS A 36 -1.877 -4.521 -1.575 1.00 0.00 C ATOM 503 SG CYS A 36 -2.416 -6.198 -1.114 1.00 0.00 S ATOM 0 H CYS A 36 -4.278 -3.903 -0.435 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.572 -2.744 -2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.114 -4.596 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.408 -4.051 -0.711 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.326 -6.344 0.175 1.00 0.00 H new ATOM 508 N TRP A 37 -3.346 -4.478 -4.318 1.00 0.00 N ATOM 509 CA TRP A 37 -4.060 -5.171 -5.385 1.00 0.00 C ATOM 510 C TRP A 37 -4.798 -6.390 -4.843 1.00 0.00 C ATOM 511 O TRP A 37 -6.005 -6.537 -5.044 1.00 0.00 O ATOM 512 CB TRP A 37 -3.085 -5.597 -6.484 1.00 0.00 C ATOM 513 CG TRP A 37 -1.776 -4.869 -6.433 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.558 -5.395 -6.111 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.556 -3.482 -6.711 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.407 -4.419 -6.172 1.00 0.00 N ATOM 517 CE2 TRP A 37 -0.180 -3.236 -6.538 1.00 0.00 C ATOM 518 CE3 TRP A 37 -2.386 -2.424 -7.091 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.381 -1.977 -6.732 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.828 -1.175 -7.282 1.00 0.00 C ATOM 521 CH2 TRP A 37 -0.455 -0.959 -7.103 1.00 0.00 C ATOM 0 H TRP A 37 -2.441 -4.097 -4.594 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.793 -4.483 -5.805 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.900 -6.668 -6.400 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.548 -5.428 -7.456 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.379 -6.427 -5.847 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.399 -4.553 -5.977 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.445 -2.580 -7.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.439 -1.809 -6.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.461 -0.350 -7.574 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -0.049 0.029 -7.261 1.00 0.00 H new ATOM 532 N LEU A 38 -4.069 -7.261 -4.155 1.00 0.00 N ATOM 533 CA LEU A 38 -4.656 -8.468 -3.583 1.00 0.00 C ATOM 534 C LEU A 38 -5.892 -8.132 -2.754 1.00 0.00 C ATOM 535 O LEU A 38 -6.875 -8.873 -2.757 1.00 0.00 O ATOM 536 CB LEU A 38 -3.628 -9.197 -2.715 1.00 0.00 C ATOM 537 CG LEU A 38 -2.724 -10.193 -3.441 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.553 -11.154 -4.280 1.00 0.00 C ATOM 539 CD2 LEU A 38 -1.712 -9.461 -4.309 1.00 0.00 C ATOM 0 H LEU A 38 -3.070 -7.154 -3.979 1.00 0.00 H new ATOM 0 HA LEU A 38 -4.957 -9.120 -4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.998 -8.452 -2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.160 -9.728 -1.925 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.180 -10.772 -2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.892 -11.855 -4.789 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.237 -11.704 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.124 -10.592 -5.019 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.077 -10.186 -4.818 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.237 -8.856 -5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.096 -8.815 -3.683 1.00 0.00 H new ATOM 551 N CYS A 39 -5.835 -7.009 -2.046 1.00 0.00 N ATOM 552 CA CYS A 39 -6.950 -6.573 -1.213 1.00 0.00 C ATOM 553 C CYS A 39 -8.029 -5.901 -2.057 1.00 0.00 C ATOM 554 O CYS A 39 -9.186 -6.319 -2.050 1.00 0.00 O ATOM 555 CB CYS A 39 -6.459 -5.609 -0.131 1.00 0.00 C ATOM 556 SG CYS A 39 -5.453 -6.398 1.167 1.00 0.00 S ATOM 0 H CYS A 39 -5.029 -6.384 -2.032 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.382 -7.453 -0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.872 -4.820 -0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.322 -5.131 0.333 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.325 -7.665 0.906 1.00 0.00 H new ATOM 561 N GLU A 40 -7.640 -4.857 -2.783 1.00 0.00 N ATOM 562 CA GLU A 40 -8.575 -4.127 -3.631 1.00 0.00 C ATOM 563 C GLU A 40 -9.369 -5.084 -4.516 1.00 0.00 C ATOM 564 O GLU A 40 -10.562 -4.888 -4.747 1.00 0.00 O ATOM 565 CB GLU A 40 -7.825 -3.115 -4.501 1.00 0.00 C ATOM 566 CG GLU A 40 -8.707 -2.422 -5.526 1.00 0.00 C ATOM 567 CD GLU A 40 -8.919 -3.258 -6.773 1.00 0.00 C ATOM 568 OE1 GLU A 40 -7.998 -3.310 -7.615 1.00 0.00 O ATOM 569 OE2 GLU A 40 -10.005 -3.860 -6.908 1.00 0.00 O ATOM 0 H GLU A 40 -6.685 -4.498 -2.801 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.272 -3.594 -2.984 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.370 -2.362 -3.857 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.013 -3.625 -5.019 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.674 -2.197 -5.075 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.255 -1.470 -5.804 1.00 0.00 H new ATOM 576 N ARG A 41 -8.697 -6.121 -5.007 1.00 0.00 N ATOM 577 CA ARG A 41 -9.338 -7.108 -5.868 1.00 0.00 C ATOM 578 C ARG A 41 -10.180 -8.080 -5.046 1.00 0.00 C ATOM 579 O ARG A 41 -11.089 -8.725 -5.569 1.00 0.00 O ATOM 580 CB ARG A 41 -8.287 -7.877 -6.669 1.00 0.00 C ATOM 581 CG ARG A 41 -7.475 -8.851 -5.831 1.00 0.00 C ATOM 582 CD ARG A 41 -8.125 -10.225 -5.787 1.00 0.00 C ATOM 583 NE ARG A 41 -7.682 -11.004 -4.634 1.00 0.00 N ATOM 584 CZ ARG A 41 -7.647 -12.332 -4.614 1.00 0.00 C ATOM 585 NH1 ARG A 41 -8.029 -13.025 -5.678 1.00 0.00 N ATOM 586 NH2 ARG A 41 -7.231 -12.970 -3.527 1.00 0.00 N ATOM 0 H ARG A 41 -7.710 -6.299 -4.823 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.995 -6.579 -6.559 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.783 -8.426 -7.470 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.610 -7.165 -7.141 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.469 -8.936 -6.243 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.373 -8.463 -4.817 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.209 -10.112 -5.753 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.889 -10.767 -6.703 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.383 -10.501 -3.798 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.351 -12.539 -6.515 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.001 -14.044 -5.660 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.938 -12.441 -2.706 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.205 -13.990 -3.513 1.00 0.00 H new ATOM 600 N SER A 42 -9.869 -8.181 -3.758 1.00 0.00 N ATOM 601 CA SER A 42 -10.593 -9.078 -2.865 1.00 0.00 C ATOM 602 C SER A 42 -11.991 -8.543 -2.574 1.00 0.00 C ATOM 603 O SER A 42 -12.202 -7.332 -2.509 1.00 0.00 O ATOM 604 CB SER A 42 -9.822 -9.261 -1.556 1.00 0.00 C ATOM 605 OG SER A 42 -10.137 -10.501 -0.947 1.00 0.00 O ATOM 0 H SER A 42 -9.121 -7.653 -3.309 1.00 0.00 H new ATOM 0 HA SER A 42 -10.688 -10.044 -3.360 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.751 -9.210 -1.751 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.061 -8.446 -0.873 1.00 0.00 H new ATOM 0 HG SER A 42 -9.630 -10.594 -0.113 1.00 0.00 H new ATOM 611 N GLN A 43 -12.943 -9.455 -2.400 1.00 0.00 N ATOM 612 CA GLN A 43 -14.322 -9.075 -2.117 1.00 0.00 C ATOM 613 C GLN A 43 -14.392 -8.138 -0.915 1.00 0.00 C ATOM 614 O GLN A 43 -15.335 -7.358 -0.779 1.00 0.00 O ATOM 615 CB GLN A 43 -15.173 -10.319 -1.859 1.00 0.00 C ATOM 616 CG GLN A 43 -16.661 -10.094 -2.075 1.00 0.00 C ATOM 617 CD GLN A 43 -17.503 -11.259 -1.595 1.00 0.00 C ATOM 618 OE1 GLN A 43 -17.646 -12.265 -2.291 1.00 0.00 O ATOM 619 NE2 GLN A 43 -18.067 -11.130 -0.400 1.00 0.00 N ATOM 0 H GLN A 43 -12.784 -10.461 -2.450 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.714 -8.550 -2.988 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.836 -11.122 -2.515 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -15.010 -10.655 -0.835 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.968 -9.189 -1.551 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -16.849 -9.927 -3.136 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -17.922 -10.279 0.143 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -18.645 -11.882 -0.025 1.00 0.00 H new ATOM 628 N GLU A 44 -13.389 -8.220 -0.047 1.00 0.00 N ATOM 629 CA GLU A 44 -13.340 -7.379 1.144 1.00 0.00 C ATOM 630 C GLU A 44 -13.265 -5.903 0.764 1.00 0.00 C ATOM 631 O GLU A 44 -13.925 -5.060 1.373 1.00 0.00 O ATOM 632 CB GLU A 44 -12.137 -7.756 2.011 1.00 0.00 C ATOM 633 CG GLU A 44 -12.248 -9.135 2.640 1.00 0.00 C ATOM 634 CD GLU A 44 -11.150 -9.406 3.650 1.00 0.00 C ATOM 635 OE1 GLU A 44 -10.568 -8.430 4.168 1.00 0.00 O ATOM 636 OE2 GLU A 44 -10.872 -10.593 3.921 1.00 0.00 O ATOM 0 H GLU A 44 -12.600 -8.859 -0.145 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.255 -7.544 1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.234 -7.715 1.402 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.022 -7.014 2.801 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.218 -9.230 3.129 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.210 -9.892 1.856 1.00 0.00 H new ATOM 643 N HIS A 45 -12.455 -5.598 -0.244 1.00 0.00 N ATOM 644 CA HIS A 45 -12.293 -4.223 -0.705 1.00 0.00 C ATOM 645 C HIS A 45 -12.751 -4.078 -2.153 1.00 0.00 C ATOM 646 O HIS A 45 -12.482 -3.067 -2.801 1.00 0.00 O ATOM 647 CB HIS A 45 -10.833 -3.788 -0.574 1.00 0.00 C ATOM 648 CG HIS A 45 -10.398 -3.569 0.842 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.713 -2.433 1.559 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.669 -4.348 1.675 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.196 -2.523 2.771 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.558 -3.676 2.867 1.00 0.00 N ATOM 0 H HIS A 45 -11.901 -6.283 -0.757 1.00 0.00 H new ATOM 0 HA HIS A 45 -12.913 -3.581 -0.080 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.195 -4.546 -1.028 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.685 -2.867 -1.137 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.252 -5.317 1.445 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.280 -1.781 3.551 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -9.063 -4.012 3.693 1.00 0.00 H new ATOM 660 N ARG A 46 -13.444 -5.096 -2.654 1.00 0.00 N ATOM 661 CA ARG A 46 -13.938 -5.082 -4.026 1.00 0.00 C ATOM 662 C ARG A 46 -14.949 -3.958 -4.229 1.00 0.00 C ATOM 663 O ARG A 46 -15.855 -3.770 -3.417 1.00 0.00 O ATOM 664 CB ARG A 46 -14.578 -6.427 -4.374 1.00 0.00 C ATOM 665 CG ARG A 46 -15.015 -6.537 -5.825 1.00 0.00 C ATOM 666 CD ARG A 46 -16.203 -7.473 -5.980 1.00 0.00 C ATOM 667 NE ARG A 46 -16.691 -7.515 -7.356 1.00 0.00 N ATOM 668 CZ ARG A 46 -17.586 -6.663 -7.844 1.00 0.00 C ATOM 669 NH1 ARG A 46 -18.088 -5.709 -7.072 1.00 0.00 N ATOM 670 NH2 ARG A 46 -17.981 -6.765 -9.107 1.00 0.00 N ATOM 0 H ARG A 46 -13.676 -5.940 -2.131 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.090 -4.908 -4.689 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -13.868 -7.225 -4.156 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -15.443 -6.585 -3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.277 -5.549 -6.203 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -14.184 -6.899 -6.430 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -15.917 -8.477 -5.666 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -17.008 -7.150 -5.320 1.00 0.00 H new ATOM 0 HE ARG A 46 -16.325 -8.238 -7.976 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -17.787 -5.628 -6.101 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -18.775 -5.056 -7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -17.597 -7.498 -9.704 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -18.668 -6.110 -9.481 1.00 0.00 H new ATOM 684 N GLY A 47 -14.788 -3.212 -5.317 1.00 0.00 N ATOM 685 CA GLY A 47 -15.693 -2.115 -5.606 1.00 0.00 C ATOM 686 C GLY A 47 -15.432 -0.903 -4.735 1.00 0.00 C ATOM 687 O GLY A 47 -16.268 -0.003 -4.644 1.00 0.00 O ATOM 0 H GLY A 47 -14.046 -3.348 -6.004 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.594 -1.833 -6.654 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.721 -2.448 -5.461 1.00 0.00 H new ATOM 691 N HIS A 48 -14.269 -0.878 -4.091 1.00 0.00 N ATOM 692 CA HIS A 48 -13.901 0.234 -3.222 1.00 0.00 C ATOM 693 C HIS A 48 -13.021 1.235 -3.964 1.00 0.00 C ATOM 694 O HIS A 48 -12.093 0.853 -4.677 1.00 0.00 O ATOM 695 CB HIS A 48 -13.171 -0.282 -1.981 1.00 0.00 C ATOM 696 CG HIS A 48 -14.037 -1.102 -1.075 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.654 -1.475 0.197 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.273 -1.620 -1.261 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.618 -2.188 0.752 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.612 -2.290 -0.112 1.00 0.00 N ATOM 0 H HIS A 48 -13.566 -1.614 -4.155 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.816 0.740 -2.913 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.317 -0.882 -2.295 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.776 0.567 -1.423 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -15.880 -1.524 -2.149 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.597 -2.615 1.744 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.489 -2.786 0.049 1.00 0.00 H new ATOM 708 N HIS A 49 -13.320 2.519 -3.792 1.00 0.00 N ATOM 709 CA HIS A 49 -12.557 3.576 -4.445 1.00 0.00 C ATOM 710 C HIS A 49 -11.113 3.587 -3.953 1.00 0.00 C ATOM 711 O HIS A 49 -10.851 3.783 -2.766 1.00 0.00 O ATOM 712 CB HIS A 49 -13.206 4.937 -4.188 1.00 0.00 C ATOM 713 CG HIS A 49 -14.306 5.266 -5.149 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.642 5.098 -4.850 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.264 5.758 -6.410 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.373 5.471 -5.885 1.00 0.00 C ATOM 717 NE2 HIS A 49 -15.561 5.876 -6.845 1.00 0.00 N ATOM 0 H HIS A 49 -14.085 2.852 -3.206 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.556 3.379 -5.517 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.604 4.955 -3.173 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.441 5.712 -4.245 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -16.008 4.741 -3.967 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.375 6.011 -6.970 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.451 5.449 -5.937 1.00 0.00 H new ATOM 726 N THR A 50 -10.177 3.374 -4.874 1.00 0.00 N ATOM 727 CA THR A 50 -8.760 3.358 -4.533 1.00 0.00 C ATOM 728 C THR A 50 -7.975 4.336 -5.399 1.00 0.00 C ATOM 729 O THR A 50 -8.246 4.481 -6.592 1.00 0.00 O ATOM 730 CB THR A 50 -8.159 1.949 -4.698 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.615 1.361 -5.921 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.543 1.057 -3.527 1.00 0.00 C ATOM 0 H THR A 50 -10.375 3.210 -5.861 1.00 0.00 H new ATOM 0 HA THR A 50 -8.683 3.659 -3.488 1.00 0.00 H new ATOM 0 HB THR A 50 -7.073 2.042 -4.723 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.931 0.750 -6.265 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.107 0.067 -3.665 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.169 1.492 -2.600 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.628 0.972 -3.475 1.00 0.00 H new ATOM 740 N PHE A 51 -7.001 5.007 -4.792 1.00 0.00 N ATOM 741 CA PHE A 51 -6.176 5.973 -5.509 1.00 0.00 C ATOM 742 C PHE A 51 -4.721 5.883 -5.060 1.00 0.00 C ATOM 743 O PHE A 51 -4.418 5.601 -3.901 1.00 0.00 O ATOM 744 CB PHE A 51 -6.704 7.391 -5.284 1.00 0.00 C ATOM 745 CG PHE A 51 -8.200 7.494 -5.368 1.00 0.00 C ATOM 746 CD1 PHE A 51 -8.997 7.079 -4.313 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.811 8.006 -6.502 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.374 7.172 -4.387 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.187 8.102 -6.581 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.970 7.684 -5.523 1.00 0.00 C ATOM 0 H PHE A 51 -6.764 4.900 -3.806 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.225 5.739 -6.572 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.378 7.740 -4.304 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.260 8.057 -6.024 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.537 6.678 -3.422 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -8.204 8.334 -7.333 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -10.983 6.845 -3.558 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.650 8.504 -7.470 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.046 7.757 -5.584 1.00 0.00 H new ATOM 760 N PRO A 52 -3.796 6.128 -6.001 1.00 0.00 N ATOM 761 CA PRO A 52 -2.357 6.081 -5.728 1.00 0.00 C ATOM 762 C PRO A 52 -1.898 7.232 -4.838 1.00 0.00 C ATOM 763 O PRO A 52 -1.395 8.245 -5.325 1.00 0.00 O ATOM 764 CB PRO A 52 -1.728 6.197 -7.118 1.00 0.00 C ATOM 765 CG PRO A 52 -2.749 6.907 -7.938 1.00 0.00 C ATOM 766 CD PRO A 52 -4.085 6.471 -7.404 1.00 0.00 C ATOM 0 HA PRO A 52 -2.074 5.176 -5.191 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.791 6.753 -7.083 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.500 5.215 -7.533 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.631 7.988 -7.858 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.648 6.652 -8.993 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.827 7.266 -7.479 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.478 5.616 -7.954 1.00 0.00 H new