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 -146:sc= -1.3 USER MOD Set 1.2: A 45 HIS : no HE2:sc= -1.66 X(o=-5.8,f=-5.9) USER MOD Set 1.3: A 48 HIS : no HD1:sc= -2.81! C(o=-5.8!,f=-6.2!) USER MOD Set 2.1: A 17 CYS SG : rot 148:sc= -0.912 USER MOD Set 2.2: A 20 HIS : no HE2:sc= -1.7 X(o=-1.1,f=-0.69) USER MOD Set 2.3: A 36 CYS SG : rot -46:sc= 0.721 USER MOD Set 2.4: A 39 CYS SG : rot 180:sc= 0.772 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -4.78! C(o=-8.6!,f=-4.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 88:sc= 0.6 USER MOD Single : A 43 GLN : amide:sc= -0.0784 X(o=-0.078,f=0) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 50 THR OG1 : rot -141:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.520 -0.284 3.493 1.00 0.00 N ATOM 169 CA ASP A 15 4.066 -0.375 3.570 1.00 0.00 C ATOM 170 C ASP A 15 3.568 -1.668 2.932 1.00 0.00 C ATOM 171 O ASP A 15 2.635 -1.656 2.129 1.00 0.00 O ATOM 172 CB ASP A 15 3.421 0.829 2.883 1.00 0.00 C ATOM 173 CG ASP A 15 3.197 1.987 3.836 1.00 0.00 C ATOM 174 OD1 ASP A 15 4.123 2.808 4.002 1.00 0.00 O ATOM 175 OD2 ASP A 15 2.093 2.073 4.414 1.00 0.00 O ATOM 0 HA ASP A 15 3.782 -0.378 4.622 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.056 1.157 2.060 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.467 0.529 2.450 1.00 0.00 H new ATOM 180 N HIS A 16 4.198 -2.782 3.293 1.00 0.00 N ATOM 181 CA HIS A 16 3.818 -4.083 2.755 1.00 0.00 C ATOM 182 C HIS A 16 2.622 -4.655 3.509 1.00 0.00 C ATOM 183 O HIS A 16 2.599 -4.668 4.740 1.00 0.00 O ATOM 184 CB HIS A 16 4.997 -5.054 2.833 1.00 0.00 C ATOM 185 CG HIS A 16 5.928 -4.961 1.663 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.445 -5.923 0.864 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.435 -3.765 1.198 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.246 -5.298 -0.060 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.222 -3.997 0.163 1.00 0.00 N flip ATOM 0 H HIS A 16 4.973 -2.809 3.955 1.00 0.00 H new ATOM 0 HA HIS A 16 3.536 -3.949 1.711 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.556 -4.861 3.748 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.614 -6.072 2.902 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.272 -6.926 0.935 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.222 -2.792 1.615 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.805 -5.791 -0.842 1.00 0.00 H new ATOM 198 N CYS A 17 1.629 -5.128 2.763 1.00 0.00 N ATOM 199 CA CYS A 17 0.429 -5.701 3.361 1.00 0.00 C ATOM 200 C CYS A 17 0.778 -6.887 4.254 1.00 0.00 C ATOM 201 O CYS A 17 1.486 -7.804 3.837 1.00 0.00 O ATOM 202 CB CYS A 17 -0.549 -6.140 2.269 1.00 0.00 C ATOM 203 SG CYS A 17 -2.194 -6.616 2.892 1.00 0.00 S ATOM 0 H CYS A 17 1.632 -5.126 1.743 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.042 -4.934 3.976 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.665 -5.327 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.119 -6.983 1.728 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.097 -6.315 2.006 1.00 0.00 H new ATOM 208 N ALA A 18 0.277 -6.863 5.484 1.00 0.00 N ATOM 209 CA ALA A 18 0.534 -7.937 6.436 1.00 0.00 C ATOM 210 C ALA A 18 -0.347 -9.147 6.148 1.00 0.00 C ATOM 211 O ALA A 18 -0.280 -10.156 6.850 1.00 0.00 O ATOM 212 CB ALA A 18 0.312 -7.446 7.859 1.00 0.00 C ATOM 0 H ALA A 18 -0.310 -6.111 5.845 1.00 0.00 H new ATOM 0 HA ALA A 18 1.574 -8.244 6.328 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.508 -8.258 8.559 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.988 -6.617 8.067 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.719 -7.110 7.971 1.00 0.00 H new ATOM 218 N ARG A 19 -1.173 -9.040 5.112 1.00 0.00 N ATOM 219 CA ARG A 19 -2.069 -10.125 4.734 1.00 0.00 C ATOM 220 C ARG A 19 -1.530 -10.877 3.520 1.00 0.00 C ATOM 221 O ARG A 19 -1.587 -12.106 3.462 1.00 0.00 O ATOM 222 CB ARG A 19 -3.466 -9.580 4.430 1.00 0.00 C ATOM 223 CG ARG A 19 -4.409 -10.616 3.842 1.00 0.00 C ATOM 224 CD ARG A 19 -5.845 -10.114 3.820 1.00 0.00 C ATOM 225 NE ARG A 19 -6.808 -11.211 3.813 1.00 0.00 N ATOM 226 CZ ARG A 19 -8.044 -11.100 3.338 1.00 0.00 C ATOM 227 NH1 ARG A 19 -8.464 -9.948 2.836 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.863 -12.144 3.366 1.00 0.00 N ATOM 0 H ARG A 19 -1.240 -8.212 4.520 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.132 -10.819 5.572 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.901 -9.185 5.348 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.378 -8.745 3.735 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.093 -10.863 2.828 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.352 -11.534 4.426 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.022 -9.482 4.691 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.998 -9.492 2.938 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.516 -12.111 4.193 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.838 -9.143 2.813 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.413 -9.866 2.472 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.544 -13.032 3.752 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.812 -12.058 3.001 1.00 0.00 H new ATOM 242 N HIS A 20 -1.007 -10.131 2.552 1.00 0.00 N ATOM 243 CA HIS A 20 -0.458 -10.726 1.340 1.00 0.00 C ATOM 244 C HIS A 20 1.031 -10.419 1.210 1.00 0.00 C ATOM 245 O HIS A 20 1.805 -11.242 0.724 1.00 0.00 O ATOM 246 CB HIS A 20 -1.206 -10.213 0.109 1.00 0.00 C ATOM 247 CG HIS A 20 -2.696 -10.300 0.235 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.479 -9.245 0.652 1.00 0.00 N ATOM 249 CD2 HIS A 20 -3.546 -11.325 -0.006 1.00 0.00 C ATOM 250 CE1 HIS A 20 -4.746 -9.618 0.663 1.00 0.00 C ATOM 251 NE2 HIS A 20 -4.814 -10.876 0.268 1.00 0.00 N ATOM 0 H HIS A 20 -0.952 -9.113 2.584 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.584 -11.807 1.407 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.925 -9.175 -0.071 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.889 -10.785 -0.763 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.134 -8.321 0.911 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.277 -12.313 -0.350 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.584 -8.999 0.947 1.00 0.00 H new ATOM 259 N GLY A 21 1.425 -9.226 1.647 1.00 0.00 N ATOM 260 CA GLY A 21 2.819 -8.831 1.570 1.00 0.00 C ATOM 261 C GLY A 21 3.080 -7.842 0.450 1.00 0.00 C ATOM 262 O GLY A 21 4.147 -7.233 0.389 1.00 0.00 O ATOM 0 H GLY A 21 0.803 -8.527 2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.121 -8.388 2.519 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.437 -9.716 1.420 1.00 0.00 H new ATOM 266 N GLU A 22 2.103 -7.685 -0.438 1.00 0.00 N ATOM 267 CA GLU A 22 2.235 -6.765 -1.562 1.00 0.00 C ATOM 268 C GLU A 22 2.329 -5.322 -1.075 1.00 0.00 C ATOM 269 O GLU A 22 1.665 -4.933 -0.115 1.00 0.00 O ATOM 270 CB GLU A 22 1.047 -6.916 -2.515 1.00 0.00 C ATOM 271 CG GLU A 22 1.227 -8.024 -3.540 1.00 0.00 C ATOM 272 CD GLU A 22 1.958 -9.227 -2.976 1.00 0.00 C ATOM 273 OE1 GLU A 22 1.373 -9.932 -2.128 1.00 0.00 O ATOM 274 OE2 GLU A 22 3.115 -9.463 -3.383 1.00 0.00 O ATOM 0 H GLU A 22 1.213 -8.182 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 22 3.153 -7.012 -2.095 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.147 -7.114 -1.932 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.888 -5.972 -3.037 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.249 -8.337 -3.907 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.780 -7.636 -4.396 1.00 0.00 H new ATOM 281 N LYS A 23 3.161 -4.531 -1.746 1.00 0.00 N ATOM 282 CA LYS A 23 3.344 -3.131 -1.384 1.00 0.00 C ATOM 283 C LYS A 23 2.027 -2.368 -1.478 1.00 0.00 C ATOM 284 O LYS A 23 1.282 -2.511 -2.449 1.00 0.00 O ATOM 285 CB LYS A 23 4.389 -2.480 -2.294 1.00 0.00 C ATOM 286 CG LYS A 23 5.817 -2.874 -1.960 1.00 0.00 C ATOM 287 CD LYS A 23 6.761 -2.582 -3.114 1.00 0.00 C ATOM 288 CE LYS A 23 7.011 -1.090 -3.266 1.00 0.00 C ATOM 289 NZ LYS A 23 8.031 -0.802 -4.312 1.00 0.00 N ATOM 0 H LYS A 23 3.719 -4.837 -2.543 1.00 0.00 H new ATOM 0 HA LYS A 23 3.694 -3.091 -0.352 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.178 -2.753 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.294 -1.396 -2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.147 -2.333 -1.073 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.855 -3.936 -1.718 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.708 -3.096 -2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.340 -2.977 -4.039 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.077 -0.590 -3.522 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.342 -0.678 -2.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.173 0.226 -4.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.930 -1.258 -4.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.704 -1.172 -5.227 1.00 0.00 H new ATOM 303 N LEU A 24 1.746 -1.555 -0.466 1.00 0.00 N ATOM 304 CA LEU A 24 0.518 -0.768 -0.435 1.00 0.00 C ATOM 305 C LEU A 24 0.715 0.576 -1.130 1.00 0.00 C ATOM 306 O LEU A 24 1.315 1.495 -0.569 1.00 0.00 O ATOM 307 CB LEU A 24 0.067 -0.546 1.010 1.00 0.00 C ATOM 308 CG LEU A 24 -0.101 -1.805 1.861 1.00 0.00 C ATOM 309 CD1 LEU A 24 0.091 -1.483 3.335 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.468 -2.431 1.624 1.00 0.00 C ATOM 0 H LEU A 24 2.352 -1.423 0.344 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.253 -1.323 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.791 0.105 1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.883 -0.012 0.995 1.00 0.00 H new ATOM 0 HG LEU A 24 0.662 -2.524 1.565 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.032 -2.391 3.925 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.092 -1.081 3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.649 -0.745 3.646 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.570 -3.326 2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.247 -1.717 1.892 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.568 -2.699 0.572 1.00 0.00 H new ATOM 322 N LEU A 25 0.206 0.684 -2.352 1.00 0.00 N ATOM 323 CA LEU A 25 0.324 1.917 -3.123 1.00 0.00 C ATOM 324 C LEU A 25 -1.051 2.503 -3.427 1.00 0.00 C ATOM 325 O LEU A 25 -1.183 3.409 -4.251 1.00 0.00 O ATOM 326 CB LEU A 25 1.079 1.655 -4.428 1.00 0.00 C ATOM 327 CG LEU A 25 2.436 0.963 -4.291 1.00 0.00 C ATOM 328 CD1 LEU A 25 2.997 0.613 -5.661 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.409 1.845 -3.523 1.00 0.00 C ATOM 0 H LEU A 25 -0.292 -0.067 -2.830 1.00 0.00 H new ATOM 0 HA LEU A 25 0.882 2.638 -2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.447 1.046 -5.074 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.229 2.608 -4.935 1.00 0.00 H new ATOM 0 HG LEU A 25 2.296 0.038 -3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.963 0.121 -5.544 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.309 -0.057 -6.176 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.122 1.524 -6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.369 1.337 -3.435 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.544 2.787 -4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.012 2.044 -2.528 1.00 0.00 H new ATOM 341 N LEU A 26 -2.071 1.983 -2.754 1.00 0.00 N ATOM 342 CA LEU A 26 -3.437 2.456 -2.950 1.00 0.00 C ATOM 343 C LEU A 26 -4.078 2.836 -1.619 1.00 0.00 C ATOM 344 O LEU A 26 -3.837 2.194 -0.596 1.00 0.00 O ATOM 345 CB LEU A 26 -4.276 1.381 -3.644 1.00 0.00 C ATOM 346 CG LEU A 26 -3.688 0.797 -4.929 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.364 -0.521 -5.274 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.825 1.786 -6.077 1.00 0.00 C ATOM 0 H LEU A 26 -1.978 1.234 -2.068 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.400 3.344 -3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.440 0.565 -2.940 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.254 1.804 -3.875 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.627 0.606 -4.766 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.933 -0.922 -6.191 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.213 -1.231 -4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.432 -0.356 -5.417 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.401 1.353 -6.983 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.879 2.010 -6.241 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.293 2.705 -5.831 1.00 0.00 H new ATOM 360 N PHE A 27 -4.896 3.883 -1.640 1.00 0.00 N ATOM 361 CA PHE A 27 -5.573 4.348 -0.435 1.00 0.00 C ATOM 362 C PHE A 27 -7.088 4.265 -0.595 1.00 0.00 C ATOM 363 O PHE A 27 -7.689 5.045 -1.335 1.00 0.00 O ATOM 364 CB PHE A 27 -5.161 5.787 -0.116 1.00 0.00 C ATOM 365 CG PHE A 27 -5.633 6.262 1.229 1.00 0.00 C ATOM 366 CD1 PHE A 27 -6.921 6.745 1.395 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.788 6.225 2.327 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.358 7.182 2.631 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.221 6.661 3.565 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.507 7.141 3.717 1.00 0.00 C ATOM 0 H PHE A 27 -5.106 4.425 -2.478 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.277 3.701 0.390 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.075 5.863 -0.159 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.557 6.449 -0.886 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.591 6.780 0.549 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.781 5.852 2.214 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.365 7.555 2.747 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.554 6.626 4.413 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.846 7.484 4.683 1.00 0.00 H new ATOM 380 N CYS A 28 -7.700 3.315 0.103 1.00 0.00 N ATOM 381 CA CYS A 28 -9.144 3.127 0.038 1.00 0.00 C ATOM 382 C CYS A 28 -9.873 4.263 0.752 1.00 0.00 C ATOM 383 O CYS A 28 -9.476 4.680 1.839 1.00 0.00 O ATOM 384 CB CYS A 28 -9.534 1.785 0.661 1.00 0.00 C ATOM 385 SG CYS A 28 -11.278 1.325 0.405 1.00 0.00 S ATOM 0 H CYS A 28 -7.218 2.662 0.721 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.439 3.132 -1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.898 1.004 0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.332 1.821 1.732 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.709 0.665 1.439 1.00 0.00 H new ATOM 390 N GLN A 29 -10.940 4.756 0.131 1.00 0.00 N ATOM 391 CA GLN A 29 -11.722 5.843 0.707 1.00 0.00 C ATOM 392 C GLN A 29 -12.821 5.301 1.616 1.00 0.00 C ATOM 393 O GLN A 29 -13.047 5.820 2.708 1.00 0.00 O ATOM 394 CB GLN A 29 -12.338 6.699 -0.402 1.00 0.00 C ATOM 395 CG GLN A 29 -11.392 7.755 -0.951 1.00 0.00 C ATOM 396 CD GLN A 29 -11.439 9.048 -0.161 1.00 0.00 C ATOM 397 OE1 GLN A 29 -12.223 9.948 -0.467 1.00 0.00 O ATOM 398 NE2 GLN A 29 -10.599 9.149 0.862 1.00 0.00 N ATOM 0 H GLN A 29 -11.282 4.420 -0.769 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.053 6.461 1.305 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.656 6.049 -1.217 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.232 7.189 -0.017 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.374 7.365 -0.942 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.646 7.960 -1.991 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.966 8.379 1.080 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.586 9.996 1.430 1.00 0.00 H new ATOM 407 N GLU A 30 -13.500 4.255 1.156 1.00 0.00 N ATOM 408 CA GLU A 30 -14.576 3.644 1.928 1.00 0.00 C ATOM 409 C GLU A 30 -14.086 3.236 3.315 1.00 0.00 C ATOM 410 O GLU A 30 -14.808 3.370 4.303 1.00 0.00 O ATOM 411 CB GLU A 30 -15.132 2.423 1.192 1.00 0.00 C ATOM 412 CG GLU A 30 -16.081 2.776 0.059 1.00 0.00 C ATOM 413 CD GLU A 30 -17.466 3.147 0.551 1.00 0.00 C ATOM 414 OE1 GLU A 30 -17.560 3.881 1.557 1.00 0.00 O ATOM 415 OE2 GLU A 30 -18.455 2.703 -0.068 1.00 0.00 O ATOM 0 H GLU A 30 -13.324 3.813 0.254 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.370 4.382 2.044 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.302 1.841 0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.653 1.785 1.906 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.667 3.608 -0.510 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.157 1.929 -0.623 1.00 0.00 H new ATOM 422 N ASP A 31 -12.856 2.739 3.378 1.00 0.00 N ATOM 423 CA ASP A 31 -12.269 2.311 4.643 1.00 0.00 C ATOM 424 C ASP A 31 -11.325 3.377 5.191 1.00 0.00 C ATOM 425 O ASP A 31 -11.203 3.549 6.403 1.00 0.00 O ATOM 426 CB ASP A 31 -11.518 0.991 4.461 1.00 0.00 C ATOM 427 CG ASP A 31 -12.452 -0.176 4.211 1.00 0.00 C ATOM 428 OD1 ASP A 31 -12.898 -0.800 5.196 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.736 -0.466 3.029 1.00 0.00 O ATOM 0 H ASP A 31 -12.246 2.622 2.569 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.077 2.164 5.359 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.824 1.083 3.625 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.921 0.791 5.350 1.00 0.00 H new ATOM 434 N GLY A 32 -10.657 4.090 4.289 1.00 0.00 N ATOM 435 CA GLY A 32 -9.731 5.128 4.701 1.00 0.00 C ATOM 436 C GLY A 32 -8.368 4.577 5.071 1.00 0.00 C ATOM 437 O GLY A 32 -7.659 5.155 5.894 1.00 0.00 O ATOM 0 H GLY A 32 -10.741 3.967 3.280 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.620 5.852 3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.147 5.663 5.555 1.00 0.00 H new ATOM 441 N LYS A 33 -8.001 3.454 4.462 1.00 0.00 N ATOM 442 CA LYS A 33 -6.715 2.823 4.732 1.00 0.00 C ATOM 443 C LYS A 33 -5.994 2.481 3.432 1.00 0.00 C ATOM 444 O LYS A 33 -6.540 2.656 2.342 1.00 0.00 O ATOM 445 CB LYS A 33 -6.910 1.556 5.567 1.00 0.00 C ATOM 446 CG LYS A 33 -8.021 0.655 5.056 1.00 0.00 C ATOM 447 CD LYS A 33 -7.705 -0.812 5.295 1.00 0.00 C ATOM 448 CE LYS A 33 -8.951 -1.596 5.677 1.00 0.00 C ATOM 449 NZ LYS A 33 -9.118 -1.687 7.154 1.00 0.00 N ATOM 0 H LYS A 33 -8.576 2.963 3.778 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.103 3.529 5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.976 0.994 5.582 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.128 1.840 6.597 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.956 0.912 5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.169 0.827 3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.265 -1.242 4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.961 -0.901 6.087 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.828 -1.118 5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.892 -2.600 5.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.978 -2.229 7.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.293 -2.165 7.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.200 -0.730 7.554 1.00 0.00 H new ATOM 463 N VAL A 34 -4.764 1.991 3.553 1.00 0.00 N ATOM 464 CA VAL A 34 -3.969 1.622 2.388 1.00 0.00 C ATOM 465 C VAL A 34 -4.075 0.129 2.101 1.00 0.00 C ATOM 466 O VAL A 34 -3.710 -0.701 2.934 1.00 0.00 O ATOM 467 CB VAL A 34 -2.487 1.993 2.579 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.232 3.424 2.131 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.072 1.798 4.030 1.00 0.00 C ATOM 0 H VAL A 34 -4.296 1.840 4.447 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.369 2.181 1.542 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.882 1.331 1.959 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.179 3.668 2.274 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.489 3.526 1.077 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.845 4.105 2.721 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.022 2.065 4.147 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.682 2.434 4.671 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.215 0.755 4.312 1.00 0.00 H new ATOM 479 N ILE A 35 -4.577 -0.206 0.917 1.00 0.00 N ATOM 480 CA ILE A 35 -4.729 -1.601 0.520 1.00 0.00 C ATOM 481 C ILE A 35 -3.800 -1.947 -0.638 1.00 0.00 C ATOM 482 O ILE A 35 -3.229 -1.062 -1.276 1.00 0.00 O ATOM 483 CB ILE A 35 -6.181 -1.913 0.110 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.532 -1.193 -1.194 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.143 -1.513 1.218 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.823 -1.671 -1.820 1.00 0.00 C ATOM 0 H ILE A 35 -4.885 0.468 0.217 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.466 -2.207 1.387 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.273 -2.987 -0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.606 -0.123 -1.000 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.719 -1.332 -1.907 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.164 -1.740 0.913 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.904 -2.068 2.125 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.051 -0.444 1.411 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.008 -1.117 -2.740 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.746 -2.735 -2.046 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.647 -1.507 -1.126 1.00 0.00 H new ATOM 498 N CYS A 36 -3.653 -3.240 -0.905 1.00 0.00 N ATOM 499 CA CYS A 36 -2.794 -3.705 -1.987 1.00 0.00 C ATOM 500 C CYS A 36 -3.618 -4.351 -3.097 1.00 0.00 C ATOM 501 O CYS A 36 -4.831 -4.519 -2.966 1.00 0.00 O ATOM 502 CB CYS A 36 -1.764 -4.704 -1.455 1.00 0.00 C ATOM 503 SG CYS A 36 -2.473 -6.299 -0.935 1.00 0.00 S ATOM 0 H CYS A 36 -4.118 -3.985 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.273 -2.841 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.017 -4.886 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.244 -4.257 -0.608 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.529 -6.088 -0.208 1.00 0.00 H new ATOM 508 N TRP A 37 -2.952 -4.712 -4.188 1.00 0.00 N ATOM 509 CA TRP A 37 -3.622 -5.340 -5.320 1.00 0.00 C ATOM 510 C TRP A 37 -4.584 -6.425 -4.850 1.00 0.00 C ATOM 511 O TRP A 37 -5.797 -6.318 -5.039 1.00 0.00 O ATOM 512 CB TRP A 37 -2.593 -5.935 -6.283 1.00 0.00 C ATOM 513 CG TRP A 37 -1.277 -5.219 -6.261 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.039 -5.784 -6.135 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.067 -3.807 -6.368 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.927 -4.807 -6.157 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.323 -3.586 -6.299 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.917 -2.708 -6.516 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.878 -2.311 -6.373 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.365 -1.444 -6.589 1.00 0.00 C ATOM 521 CH2 TRP A 37 0.022 -1.253 -6.518 1.00 0.00 C ATOM 0 H TRP A 37 -1.948 -4.580 -4.312 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.196 -4.573 -5.841 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.433 -6.983 -6.030 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.996 -5.909 -7.295 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.152 -6.842 -6.033 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.932 -4.966 -6.080 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.987 -2.844 -6.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.946 -2.162 -6.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.013 -0.588 -6.703 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.423 -0.252 -6.579 1.00 0.00 H new ATOM 532 N LEU A 38 -4.038 -7.469 -4.237 1.00 0.00 N ATOM 533 CA LEU A 38 -4.849 -8.575 -3.739 1.00 0.00 C ATOM 534 C LEU A 38 -6.075 -8.058 -2.994 1.00 0.00 C ATOM 535 O LEU A 38 -7.196 -8.506 -3.236 1.00 0.00 O ATOM 536 CB LEU A 38 -4.017 -9.468 -2.817 1.00 0.00 C ATOM 537 CG LEU A 38 -3.015 -10.395 -3.506 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.740 -11.502 -4.255 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.121 -9.606 -4.451 1.00 0.00 C ATOM 0 H LEU A 38 -3.037 -7.573 -4.073 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.186 -9.160 -4.594 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.472 -8.830 -2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.698 -10.078 -2.224 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.387 -10.853 -2.741 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.011 -12.152 -4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.337 -12.085 -3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.393 -11.064 -5.010 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.414 -10.282 -4.932 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.733 -9.120 -5.211 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.574 -8.850 -3.888 1.00 0.00 H new ATOM 551 N CYS A 39 -5.856 -7.110 -2.089 1.00 0.00 N ATOM 552 CA CYS A 39 -6.943 -6.530 -1.309 1.00 0.00 C ATOM 553 C CYS A 39 -7.990 -5.898 -2.222 1.00 0.00 C ATOM 554 O CYS A 39 -9.182 -6.181 -2.104 1.00 0.00 O ATOM 555 CB CYS A 39 -6.398 -5.481 -0.338 1.00 0.00 C ATOM 556 SG CYS A 39 -5.510 -6.182 1.091 1.00 0.00 S ATOM 0 H CYS A 39 -4.935 -6.727 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.417 -7.330 -0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.726 -4.815 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.226 -4.872 0.025 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.085 -5.218 1.853 1.00 0.00 H new ATOM 561 N GLU A 40 -7.535 -5.043 -3.132 1.00 0.00 N ATOM 562 CA GLU A 40 -8.432 -4.371 -4.064 1.00 0.00 C ATOM 563 C GLU A 40 -9.232 -5.386 -4.876 1.00 0.00 C ATOM 564 O GLU A 40 -10.429 -5.208 -5.106 1.00 0.00 O ATOM 565 CB GLU A 40 -7.639 -3.461 -5.004 1.00 0.00 C ATOM 566 CG GLU A 40 -8.469 -2.892 -6.144 1.00 0.00 C ATOM 567 CD GLU A 40 -7.943 -1.558 -6.638 1.00 0.00 C ATOM 568 OE1 GLU A 40 -7.700 -0.668 -5.796 1.00 0.00 O ATOM 569 OE2 GLU A 40 -7.775 -1.404 -7.866 1.00 0.00 O ATOM 0 H GLU A 40 -6.551 -4.799 -3.244 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.128 -3.764 -3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.216 -2.638 -4.428 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.802 -4.023 -5.420 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.480 -3.603 -6.970 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.501 -2.772 -5.813 1.00 0.00 H new ATOM 576 N ARG A 41 -8.563 -6.449 -5.309 1.00 0.00 N ATOM 577 CA ARG A 41 -9.209 -7.491 -6.096 1.00 0.00 C ATOM 578 C ARG A 41 -9.863 -8.531 -5.190 1.00 0.00 C ATOM 579 O ARG A 41 -10.196 -9.631 -5.630 1.00 0.00 O ATOM 580 CB ARG A 41 -8.193 -8.169 -7.017 1.00 0.00 C ATOM 581 CG ARG A 41 -7.684 -7.267 -8.130 1.00 0.00 C ATOM 582 CD ARG A 41 -6.811 -8.033 -9.112 1.00 0.00 C ATOM 583 NE ARG A 41 -6.709 -7.353 -10.400 1.00 0.00 N ATOM 584 CZ ARG A 41 -5.865 -7.716 -11.359 1.00 0.00 C ATOM 585 NH1 ARG A 41 -5.053 -8.748 -11.175 1.00 0.00 N ATOM 586 NH2 ARG A 41 -5.832 -7.047 -12.504 1.00 0.00 N ATOM 0 H ARG A 41 -7.572 -6.611 -5.128 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.984 -7.024 -6.703 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.346 -8.510 -6.421 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -8.650 -9.055 -7.459 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.530 -6.828 -8.659 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.114 -6.443 -7.700 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.814 -8.159 -8.689 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.223 -9.031 -9.261 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.320 -6.555 -10.573 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.076 -9.265 -10.296 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.405 -9.025 -11.913 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.455 -6.253 -12.649 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.183 -7.327 -13.240 1.00 0.00 H new ATOM 600 N SER A 42 -10.043 -8.174 -3.923 1.00 0.00 N ATOM 601 CA SER A 42 -10.653 -9.077 -2.953 1.00 0.00 C ATOM 602 C SER A 42 -11.991 -8.529 -2.467 1.00 0.00 C ATOM 603 O SER A 42 -12.113 -7.343 -2.161 1.00 0.00 O ATOM 604 CB SER A 42 -9.714 -9.292 -1.765 1.00 0.00 C ATOM 605 OG SER A 42 -8.859 -10.400 -1.985 1.00 0.00 O ATOM 0 H SER A 42 -9.775 -7.266 -3.543 1.00 0.00 H new ATOM 0 HA SER A 42 -10.830 -10.034 -3.445 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.117 -8.395 -1.602 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.299 -9.454 -0.860 1.00 0.00 H new ATOM 0 HG SER A 42 -8.050 -10.102 -2.451 1.00 0.00 H new ATOM 611 N GLN A 43 -12.991 -9.401 -2.398 1.00 0.00 N ATOM 612 CA GLN A 43 -14.321 -9.005 -1.949 1.00 0.00 C ATOM 613 C GLN A 43 -14.232 -8.018 -0.790 1.00 0.00 C ATOM 614 O GLN A 43 -15.111 -7.175 -0.612 1.00 0.00 O ATOM 615 CB GLN A 43 -15.128 -10.234 -1.528 1.00 0.00 C ATOM 616 CG GLN A 43 -15.809 -10.941 -2.689 1.00 0.00 C ATOM 617 CD GLN A 43 -16.521 -12.210 -2.262 1.00 0.00 C ATOM 618 OE1 GLN A 43 -17.718 -12.373 -2.499 1.00 0.00 O ATOM 619 NE2 GLN A 43 -15.787 -13.117 -1.629 1.00 0.00 N ATOM 0 H GLN A 43 -12.906 -10.386 -2.647 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.827 -8.516 -2.781 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.466 -10.937 -1.023 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -15.884 -9.931 -0.804 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.527 -10.264 -3.151 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.066 -11.184 -3.448 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -14.798 -12.940 -1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.212 -13.991 -1.318 1.00 0.00 H new ATOM 628 N GLU A 44 -13.166 -8.130 -0.004 1.00 0.00 N ATOM 629 CA GLU A 44 -12.964 -7.248 1.140 1.00 0.00 C ATOM 630 C GLU A 44 -13.011 -5.784 0.712 1.00 0.00 C ATOM 631 O GLU A 44 -13.719 -4.973 1.310 1.00 0.00 O ATOM 632 CB GLU A 44 -11.626 -7.551 1.816 1.00 0.00 C ATOM 633 CG GLU A 44 -11.415 -6.793 3.116 1.00 0.00 C ATOM 634 CD GLU A 44 -10.178 -7.249 3.864 1.00 0.00 C ATOM 635 OE1 GLU A 44 -10.244 -8.300 4.535 1.00 0.00 O ATOM 636 OE2 GLU A 44 -9.143 -6.555 3.777 1.00 0.00 O ATOM 0 H GLU A 44 -12.429 -8.822 -0.138 1.00 0.00 H new ATOM 0 HA GLU A 44 -13.770 -7.427 1.852 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.563 -8.621 2.015 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -10.817 -7.307 1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.333 -5.727 2.901 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.289 -6.923 3.754 1.00 0.00 H new ATOM 643 N HIS A 45 -12.251 -5.453 -0.327 1.00 0.00 N ATOM 644 CA HIS A 45 -12.205 -4.086 -0.835 1.00 0.00 C ATOM 645 C HIS A 45 -12.705 -4.025 -2.275 1.00 0.00 C ATOM 646 O HIS A 45 -12.499 -3.032 -2.972 1.00 0.00 O ATOM 647 CB HIS A 45 -10.780 -3.537 -0.754 1.00 0.00 C ATOM 648 CG HIS A 45 -10.307 -3.302 0.647 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.666 -2.194 1.386 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.501 -4.040 1.445 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.099 -2.261 2.578 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.387 -3.372 2.639 1.00 0.00 N ATOM 0 H HIS A 45 -11.659 -6.112 -0.833 1.00 0.00 H new ATOM 0 HA HIS A 45 -12.859 -3.472 -0.215 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.102 -4.235 -1.245 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.729 -2.600 -1.308 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -11.274 -1.441 1.063 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.034 -4.980 1.190 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.201 -1.531 3.368 1.00 0.00 H new ATOM 660 N ARG A 46 -13.363 -5.094 -2.714 1.00 0.00 N ATOM 661 CA ARG A 46 -13.890 -5.162 -4.071 1.00 0.00 C ATOM 662 C ARG A 46 -14.926 -4.067 -4.307 1.00 0.00 C ATOM 663 O ARG A 46 -15.883 -3.929 -3.546 1.00 0.00 O ATOM 664 CB ARG A 46 -14.515 -6.534 -4.330 1.00 0.00 C ATOM 665 CG ARG A 46 -14.796 -6.809 -5.798 1.00 0.00 C ATOM 666 CD ARG A 46 -15.237 -8.247 -6.022 1.00 0.00 C ATOM 667 NE ARG A 46 -14.113 -9.178 -5.973 1.00 0.00 N ATOM 668 CZ ARG A 46 -13.343 -9.454 -7.020 1.00 0.00 C ATOM 669 NH1 ARG A 46 -13.573 -8.873 -8.189 1.00 0.00 N ATOM 670 NH2 ARG A 46 -12.338 -10.312 -6.897 1.00 0.00 N ATOM 0 H ARG A 46 -13.543 -5.924 -2.149 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.062 -5.011 -4.764 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -13.848 -7.306 -3.946 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -15.447 -6.611 -3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.571 -6.130 -6.154 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.900 -6.607 -6.385 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -15.970 -8.524 -5.264 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -15.733 -8.328 -6.989 1.00 0.00 H new ATOM 0 HE ARG A 46 -13.908 -9.641 -5.088 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -14.343 -8.212 -8.287 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -12.980 -9.087 -8.991 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.157 -10.760 -5.999 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.747 -10.524 -7.701 1.00 0.00 H new ATOM 684 N GLY A 47 -14.728 -3.290 -5.368 1.00 0.00 N ATOM 685 CA GLY A 47 -15.652 -2.217 -5.685 1.00 0.00 C ATOM 686 C GLY A 47 -15.457 -1.003 -4.799 1.00 0.00 C ATOM 687 O GLY A 47 -16.342 -0.153 -4.695 1.00 0.00 O ATOM 0 H GLY A 47 -13.944 -3.385 -6.014 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.523 -1.927 -6.728 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.675 -2.579 -5.580 1.00 0.00 H new ATOM 691 N HIS A 48 -14.296 -0.921 -4.157 1.00 0.00 N ATOM 692 CA HIS A 48 -13.988 0.198 -3.274 1.00 0.00 C ATOM 693 C HIS A 48 -13.155 1.250 -4.000 1.00 0.00 C ATOM 694 O HIS A 48 -12.233 0.919 -4.747 1.00 0.00 O ATOM 695 CB HIS A 48 -13.241 -0.294 -2.034 1.00 0.00 C ATOM 696 CG HIS A 48 -14.085 -1.124 -1.116 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.723 -1.415 0.182 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.283 -1.723 -1.314 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.659 -2.160 0.742 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.618 -2.360 -0.145 1.00 0.00 N ATOM 0 H HIS A 48 -13.553 -1.616 -4.232 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.928 0.654 -2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.377 -0.880 -2.349 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.859 0.567 -1.485 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -15.867 -1.703 -2.223 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.643 -2.541 1.753 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.469 -2.900 0.013 1.00 0.00 H new ATOM 708 N HIS A 49 -13.485 2.518 -3.777 1.00 0.00 N ATOM 709 CA HIS A 49 -12.768 3.618 -4.410 1.00 0.00 C ATOM 710 C HIS A 49 -11.362 3.753 -3.833 1.00 0.00 C ATOM 711 O HIS A 49 -11.189 4.094 -2.662 1.00 0.00 O ATOM 712 CB HIS A 49 -13.535 4.928 -4.227 1.00 0.00 C ATOM 713 CG HIS A 49 -14.829 4.974 -4.978 1.00 0.00 C ATOM 714 ND1 HIS A 49 -16.054 5.109 -4.359 1.00 0.00 N ATOM 715 CD2 HIS A 49 -15.086 4.904 -6.305 1.00 0.00 C ATOM 716 CE1 HIS A 49 -17.008 5.118 -5.273 1.00 0.00 C ATOM 717 NE2 HIS A 49 -16.447 4.996 -6.462 1.00 0.00 N ATOM 0 H HIS A 49 -14.245 2.809 -3.162 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.686 3.400 -5.475 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.735 5.077 -3.166 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.906 5.756 -4.553 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -14.356 4.796 -7.094 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -18.067 5.210 -5.080 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -16.944 4.974 -7.353 1.00 0.00 H new ATOM 726 N THR A 50 -10.358 3.483 -4.662 1.00 0.00 N ATOM 727 CA THR A 50 -8.968 3.572 -4.234 1.00 0.00 C ATOM 728 C THR A 50 -8.213 4.628 -5.034 1.00 0.00 C ATOM 729 O THR A 50 -8.602 4.972 -6.150 1.00 0.00 O ATOM 730 CB THR A 50 -8.246 2.219 -4.384 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.276 1.796 -5.751 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.895 1.160 -3.505 1.00 0.00 C ATOM 0 H THR A 50 -10.482 3.201 -5.634 1.00 0.00 H new ATOM 0 HA THR A 50 -8.979 3.855 -3.182 1.00 0.00 H new ATOM 0 HB THR A 50 -7.211 2.347 -4.068 1.00 0.00 H new ATOM 0 HG1 THR A 50 -8.423 0.828 -5.791 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.369 0.213 -3.627 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.844 1.472 -2.462 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.938 1.035 -3.795 1.00 0.00 H new ATOM 740 N PHE A 51 -7.132 5.140 -4.455 1.00 0.00 N ATOM 741 CA PHE A 51 -6.322 6.158 -5.114 1.00 0.00 C ATOM 742 C PHE A 51 -4.854 6.026 -4.719 1.00 0.00 C ATOM 743 O PHE A 51 -4.519 5.682 -3.586 1.00 0.00 O ATOM 744 CB PHE A 51 -6.834 7.556 -4.759 1.00 0.00 C ATOM 745 CG PHE A 51 -8.325 7.696 -4.876 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.167 7.046 -3.989 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.884 8.477 -5.875 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.540 7.173 -4.094 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.256 8.609 -5.984 1.00 0.00 C ATOM 750 CZ PHE A 51 -11.085 7.954 -5.093 1.00 0.00 C ATOM 0 H PHE A 51 -6.797 4.867 -3.531 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.404 6.011 -6.191 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.533 7.796 -3.739 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.356 8.286 -5.412 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.746 6.433 -3.206 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -8.241 8.988 -6.576 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.185 6.662 -3.395 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.680 9.223 -6.765 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.157 8.053 -5.178 1.00 0.00 H new ATOM 760 N PRO A 52 -3.957 6.307 -5.675 1.00 0.00 N ATOM 761 CA PRO A 52 -2.510 6.227 -5.452 1.00 0.00 C ATOM 762 C PRO A 52 -2.006 7.324 -4.520 1.00 0.00 C ATOM 763 O PRO A 52 -1.619 8.404 -4.968 1.00 0.00 O ATOM 764 CB PRO A 52 -1.924 6.405 -6.854 1.00 0.00 C ATOM 765 CG PRO A 52 -2.960 7.169 -7.604 1.00 0.00 C ATOM 766 CD PRO A 52 -4.285 6.724 -7.049 1.00 0.00 C ATOM 0 HA PRO A 52 -2.223 5.292 -4.971 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.979 6.947 -6.822 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.724 5.442 -7.325 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.823 8.243 -7.474 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.897 6.966 -8.673 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -5.017 7.532 -7.060 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.708 5.903 -7.628 1.00 0.00 H new