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= -1.04 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -0.0895 K(o=-4.4,f=-6.8) USER MOD Set 1.3: A 48 HIS :FLIP no HE2:sc= -3.26! C(o=-5.4!,f=-4.4!) USER MOD Set 2.1: A 17 CYS SG : rot -151:sc= -0.337 USER MOD Set 2.2: A 20 HIS : no HD1:sc= -1.69! X(o=-0.57!,f=-1) USER MOD Set 2.3: A 36 CYS SG : rot -50:sc= 0.845 USER MOD Set 2.4: A 39 CYS SG : rot 180:sc= 0.618 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -4.15! C(o=-6.1!,f=-4.1!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=-2.91e-06) USER MOD Single : A 29 GLN : amide:sc= -0.0955 K(o=-0.095,f=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 73:sc= 1.14 USER MOD Single : A 43 GLN : amide:sc= 0.189 K(o=0.19,f=-6.7!) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.00078) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.198 -0.319 3.591 1.00 0.00 N ATOM 169 CA ASP A 15 3.746 -0.458 3.576 1.00 0.00 C ATOM 170 C ASP A 15 3.333 -1.786 2.951 1.00 0.00 C ATOM 171 O ASP A 15 2.436 -1.835 2.108 1.00 0.00 O ATOM 172 CB ASP A 15 3.110 0.702 2.808 1.00 0.00 C ATOM 173 CG ASP A 15 3.238 2.022 3.543 1.00 0.00 C ATOM 174 OD1 ASP A 15 3.325 2.002 4.788 1.00 0.00 O ATOM 175 OD2 ASP A 15 3.251 3.076 2.872 1.00 0.00 O ATOM 0 HA ASP A 15 3.393 -0.438 4.607 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.581 0.787 1.829 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.056 0.486 2.636 1.00 0.00 H new ATOM 180 N HIS A 16 3.993 -2.862 3.368 1.00 0.00 N ATOM 181 CA HIS A 16 3.694 -4.191 2.848 1.00 0.00 C ATOM 182 C HIS A 16 2.511 -4.810 3.586 1.00 0.00 C ATOM 183 O HIS A 16 2.518 -4.919 4.812 1.00 0.00 O ATOM 184 CB HIS A 16 4.919 -5.098 2.974 1.00 0.00 C ATOM 185 CG HIS A 16 5.882 -4.965 1.834 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.520 -5.906 1.100 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.290 -3.747 1.332 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.293 -5.247 0.176 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.136 -3.945 0.337 1.00 0.00 N flip ATOM 0 H HIS A 16 4.738 -2.839 4.064 1.00 0.00 H new ATOM 0 HA HIS A 16 3.431 -4.091 1.795 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.437 -4.868 3.905 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.588 -6.134 3.041 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.441 -6.917 1.212 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.968 -2.782 1.695 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.926 -5.717 -0.562 1.00 0.00 H new ATOM 198 N CYS A 17 1.494 -5.213 2.831 1.00 0.00 N ATOM 199 CA CYS A 17 0.303 -5.820 3.412 1.00 0.00 C ATOM 200 C CYS A 17 0.674 -6.997 4.309 1.00 0.00 C ATOM 201 O CYS A 17 1.417 -7.890 3.903 1.00 0.00 O ATOM 202 CB CYS A 17 -0.648 -6.286 2.308 1.00 0.00 C ATOM 203 SG CYS A 17 -2.280 -6.827 2.911 1.00 0.00 S ATOM 0 H CYS A 17 1.471 -5.130 1.815 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.198 -5.067 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.787 -5.473 1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.182 -7.109 1.765 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.767 -7.721 2.103 1.00 0.00 H new ATOM 208 N ALA A 18 0.151 -6.990 5.531 1.00 0.00 N ATOM 209 CA ALA A 18 0.425 -8.057 6.485 1.00 0.00 C ATOM 210 C ALA A 18 -0.450 -9.276 6.212 1.00 0.00 C ATOM 211 O ALA A 18 -0.402 -10.263 6.946 1.00 0.00 O ATOM 212 CB ALA A 18 0.213 -7.561 7.908 1.00 0.00 C ATOM 0 H ALA A 18 -0.465 -6.257 5.883 1.00 0.00 H new ATOM 0 HA ALA A 18 1.467 -8.356 6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.421 -8.369 8.610 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.885 -6.726 8.106 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.819 -7.233 8.029 1.00 0.00 H new ATOM 218 N ARG A 19 -1.249 -9.199 5.153 1.00 0.00 N ATOM 219 CA ARG A 19 -2.137 -10.296 4.785 1.00 0.00 C ATOM 220 C ARG A 19 -1.649 -10.987 3.515 1.00 0.00 C ATOM 221 O ARG A 19 -1.739 -12.208 3.387 1.00 0.00 O ATOM 222 CB ARG A 19 -3.562 -9.780 4.582 1.00 0.00 C ATOM 223 CG ARG A 19 -4.506 -10.814 3.991 1.00 0.00 C ATOM 224 CD ARG A 19 -5.901 -10.244 3.788 1.00 0.00 C ATOM 225 NE ARG A 19 -6.883 -11.288 3.503 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.557 -11.940 4.443 1.00 0.00 C ATOM 227 NH1 ARG A 19 -7.357 -11.657 5.723 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.433 -12.876 4.104 1.00 0.00 N ATOM 0 H ARG A 19 -1.300 -8.389 4.535 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.133 -11.022 5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.958 -9.445 5.541 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.534 -8.909 3.927 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.112 -11.164 3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.558 -11.680 4.651 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.203 -9.697 4.681 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.884 -9.528 2.966 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.060 -11.529 2.528 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.684 -10.937 5.987 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.876 -12.159 6.443 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.590 -13.096 3.120 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.950 -13.376 4.827 1.00 0.00 H new ATOM 242 N HIS A 20 -1.133 -10.197 2.579 1.00 0.00 N ATOM 243 CA HIS A 20 -0.631 -10.733 1.319 1.00 0.00 C ATOM 244 C HIS A 20 0.862 -10.457 1.167 1.00 0.00 C ATOM 245 O HIS A 20 1.595 -11.254 0.583 1.00 0.00 O ATOM 246 CB HIS A 20 -1.395 -10.127 0.142 1.00 0.00 C ATOM 247 CG HIS A 20 -2.882 -10.262 0.260 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.697 -9.244 0.709 1.00 0.00 N ATOM 249 CD2 HIS A 20 -3.702 -11.303 -0.017 1.00 0.00 C ATOM 250 CE1 HIS A 20 -4.952 -9.653 0.705 1.00 0.00 C ATOM 251 NE2 HIS A 20 -4.983 -10.900 0.268 1.00 0.00 N ATOM 0 H HIS A 20 -1.052 -9.184 2.669 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.784 -11.812 1.326 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.140 -9.071 0.059 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.067 -10.608 -0.780 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.404 -12.271 -0.392 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.808 -9.068 1.007 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -5.822 -11.470 0.160 1.00 0.00 H new ATOM 259 N GLY A 21 1.306 -9.322 1.698 1.00 0.00 N ATOM 260 CA GLY A 21 2.709 -8.960 1.610 1.00 0.00 C ATOM 261 C GLY A 21 2.982 -7.963 0.502 1.00 0.00 C ATOM 262 O GLY A 21 4.072 -7.396 0.424 1.00 0.00 O ATOM 0 H GLY A 21 0.719 -8.646 2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.033 -8.538 2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.303 -9.858 1.441 1.00 0.00 H new ATOM 266 N GLU A 22 1.991 -7.749 -0.358 1.00 0.00 N ATOM 267 CA GLU A 22 2.133 -6.815 -1.468 1.00 0.00 C ATOM 268 C GLU A 22 2.242 -5.380 -0.961 1.00 0.00 C ATOM 269 O GLU A 22 1.690 -5.034 0.084 1.00 0.00 O ATOM 270 CB GLU A 22 0.944 -6.941 -2.424 1.00 0.00 C ATOM 271 CG GLU A 22 1.074 -8.091 -3.408 1.00 0.00 C ATOM 272 CD GLU A 22 1.743 -9.308 -2.798 1.00 0.00 C ATOM 273 OE1 GLU A 22 1.185 -9.869 -1.832 1.00 0.00 O ATOM 274 OE2 GLU A 22 2.824 -9.698 -3.286 1.00 0.00 O ATOM 0 H GLU A 22 1.082 -8.209 -0.307 1.00 0.00 H new ATOM 0 HA GLU A 22 3.049 -7.063 -2.004 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.032 -7.074 -1.841 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.835 -6.009 -2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.084 -8.368 -3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.649 -7.761 -4.273 1.00 0.00 H new ATOM 281 N LYS A 23 2.959 -4.547 -1.709 1.00 0.00 N ATOM 282 CA LYS A 23 3.141 -3.149 -1.338 1.00 0.00 C ATOM 283 C LYS A 23 1.831 -2.378 -1.459 1.00 0.00 C ATOM 284 O LYS A 23 1.090 -2.542 -2.430 1.00 0.00 O ATOM 285 CB LYS A 23 4.210 -2.501 -2.221 1.00 0.00 C ATOM 286 CG LYS A 23 5.613 -2.595 -1.647 1.00 0.00 C ATOM 287 CD LYS A 23 6.527 -1.532 -2.233 1.00 0.00 C ATOM 288 CE LYS A 23 6.671 -1.689 -3.739 1.00 0.00 C ATOM 289 NZ LYS A 23 7.525 -2.856 -4.096 1.00 0.00 N ATOM 0 H LYS A 23 3.423 -4.817 -2.576 1.00 0.00 H new ATOM 0 HA LYS A 23 3.467 -3.115 -0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.195 -2.976 -3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.958 -1.451 -2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.572 -2.484 -0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.025 -3.583 -1.851 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.129 -0.543 -2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.509 -1.596 -1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.685 -1.810 -4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.103 -0.781 -4.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.598 -2.929 -5.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.474 -2.729 -3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.100 -3.726 -3.717 1.00 0.00 H new ATOM 303 N LEU A 24 1.551 -1.538 -0.469 1.00 0.00 N ATOM 304 CA LEU A 24 0.329 -0.740 -0.466 1.00 0.00 C ATOM 305 C LEU A 24 0.582 0.645 -1.054 1.00 0.00 C ATOM 306 O LEU A 24 1.193 1.501 -0.413 1.00 0.00 O ATOM 307 CB LEU A 24 -0.214 -0.610 0.958 1.00 0.00 C ATOM 308 CG LEU A 24 -0.403 -1.919 1.726 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.450 -1.657 3.224 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.668 -2.629 1.268 1.00 0.00 C ATOM 0 H LEU A 24 2.153 -1.391 0.342 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.410 -1.248 -1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.463 0.027 1.527 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.174 -0.096 0.914 1.00 0.00 H new ATOM 0 HG LEU A 24 0.449 -2.566 1.517 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.585 -2.600 3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.484 -1.192 3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.282 -0.991 3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.786 -3.558 1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.531 -1.987 1.446 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.595 -2.851 0.203 1.00 0.00 H new ATOM 322 N LEU A 25 0.106 0.859 -2.276 1.00 0.00 N ATOM 323 CA LEU A 25 0.278 2.141 -2.950 1.00 0.00 C ATOM 324 C LEU A 25 -1.073 2.788 -3.241 1.00 0.00 C ATOM 325 O LEU A 25 -1.140 3.888 -3.792 1.00 0.00 O ATOM 326 CB LEU A 25 1.057 1.953 -4.253 1.00 0.00 C ATOM 327 CG LEU A 25 2.387 1.208 -4.138 1.00 0.00 C ATOM 328 CD1 LEU A 25 2.966 0.933 -5.517 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.372 2.003 -3.293 1.00 0.00 C ATOM 0 H LEU A 25 -0.402 0.161 -2.820 1.00 0.00 H new ATOM 0 HA LEU A 25 0.841 2.800 -2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.422 1.416 -4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.250 2.936 -4.683 1.00 0.00 H new ATOM 0 HG LEU A 25 2.205 0.253 -3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.913 0.402 -5.415 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.268 0.323 -6.090 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.133 1.877 -6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.313 1.458 -3.222 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.549 2.973 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.960 2.148 -2.294 1.00 0.00 H new ATOM 341 N LEU A 26 -2.146 2.101 -2.865 1.00 0.00 N ATOM 342 CA LEU A 26 -3.495 2.610 -3.083 1.00 0.00 C ATOM 343 C LEU A 26 -4.162 2.969 -1.759 1.00 0.00 C ATOM 344 O LEU A 26 -4.004 2.265 -0.761 1.00 0.00 O ATOM 345 CB LEU A 26 -4.339 1.573 -3.827 1.00 0.00 C ATOM 346 CG LEU A 26 -3.825 1.154 -5.205 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.468 -0.154 -5.639 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.091 2.248 -6.229 1.00 0.00 C ATOM 0 H LEU A 26 -2.108 1.190 -2.408 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.422 3.513 -3.689 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.417 0.682 -3.204 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.348 1.970 -3.943 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.748 1.001 -5.139 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.090 -0.437 -6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.225 -0.935 -4.919 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.550 -0.029 -5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.719 1.932 -7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.163 2.434 -6.293 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.582 3.163 -5.925 1.00 0.00 H new ATOM 360 N PHE A 27 -4.910 4.068 -1.758 1.00 0.00 N ATOM 361 CA PHE A 27 -5.602 4.520 -0.557 1.00 0.00 C ATOM 362 C PHE A 27 -7.102 4.260 -0.663 1.00 0.00 C ATOM 363 O PHE A 27 -7.782 4.822 -1.522 1.00 0.00 O ATOM 364 CB PHE A 27 -5.347 6.011 -0.326 1.00 0.00 C ATOM 365 CG PHE A 27 -5.751 6.483 1.041 1.00 0.00 C ATOM 366 CD1 PHE A 27 -7.067 6.824 1.311 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.814 6.588 2.057 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.442 7.259 2.568 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.183 7.022 3.316 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.498 7.359 3.572 1.00 0.00 C ATOM 0 H PHE A 27 -5.052 4.661 -2.575 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.212 3.956 0.290 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.287 6.217 -0.474 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.892 6.585 -1.076 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.809 6.749 0.529 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.784 6.328 1.863 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.471 7.520 2.765 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.444 7.098 4.100 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.788 7.700 4.555 1.00 0.00 H new ATOM 380 N CYS A 28 -7.612 3.403 0.215 1.00 0.00 N ATOM 381 CA CYS A 28 -9.030 3.066 0.221 1.00 0.00 C ATOM 382 C CYS A 28 -9.844 4.149 0.924 1.00 0.00 C ATOM 383 O CYS A 28 -9.562 4.507 2.067 1.00 0.00 O ATOM 384 CB CYS A 28 -9.253 1.718 0.911 1.00 0.00 C ATOM 385 SG CYS A 28 -10.686 0.788 0.279 1.00 0.00 S ATOM 0 H CYS A 28 -7.063 2.929 0.932 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.365 2.997 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.357 1.109 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.385 1.886 1.980 1.00 0.00 H new ATOM 0 HG CYS A 28 -10.669 -0.418 0.765 1.00 0.00 H new ATOM 390 N GLN A 29 -10.853 4.666 0.230 1.00 0.00 N ATOM 391 CA GLN A 29 -11.707 5.709 0.787 1.00 0.00 C ATOM 392 C GLN A 29 -12.850 5.102 1.595 1.00 0.00 C ATOM 393 O GLN A 29 -13.311 5.689 2.573 1.00 0.00 O ATOM 394 CB GLN A 29 -12.267 6.590 -0.330 1.00 0.00 C ATOM 395 CG GLN A 29 -11.249 7.557 -0.911 1.00 0.00 C ATOM 396 CD GLN A 29 -11.206 8.876 -0.166 1.00 0.00 C ATOM 397 OE1 GLN A 29 -11.920 9.070 0.818 1.00 0.00 O ATOM 398 NE2 GLN A 29 -10.365 9.792 -0.632 1.00 0.00 N ATOM 0 H GLN A 29 -11.099 4.380 -0.718 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.101 6.323 1.454 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.647 5.952 -1.128 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.115 7.156 0.056 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.261 7.097 -0.885 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.487 7.743 -1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.792 9.589 -1.451 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.292 10.699 -0.171 1.00 0.00 H new ATOM 407 N GLU A 30 -13.304 3.925 1.177 1.00 0.00 N ATOM 408 CA GLU A 30 -14.394 3.240 1.861 1.00 0.00 C ATOM 409 C GLU A 30 -13.985 2.844 3.277 1.00 0.00 C ATOM 410 O GLU A 30 -14.819 2.779 4.180 1.00 0.00 O ATOM 411 CB GLU A 30 -14.820 1.998 1.075 1.00 0.00 C ATOM 412 CG GLU A 30 -15.754 1.081 1.846 1.00 0.00 C ATOM 413 CD GLU A 30 -17.214 1.444 1.658 1.00 0.00 C ATOM 414 OE1 GLU A 30 -17.723 1.286 0.528 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.848 1.886 2.639 1.00 0.00 O ATOM 0 H GLU A 30 -12.934 3.426 0.368 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.237 3.928 1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -15.311 2.312 0.154 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -13.930 1.438 0.787 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.595 0.052 1.524 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -15.506 1.125 2.907 1.00 0.00 H new ATOM 422 N ASP A 31 -12.696 2.581 3.462 1.00 0.00 N ATOM 423 CA ASP A 31 -12.174 2.191 4.767 1.00 0.00 C ATOM 424 C ASP A 31 -11.192 3.233 5.292 1.00 0.00 C ATOM 425 O ASP A 31 -10.997 3.365 6.500 1.00 0.00 O ATOM 426 CB ASP A 31 -11.491 0.826 4.680 1.00 0.00 C ATOM 427 CG ASP A 31 -12.462 -0.287 4.336 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.062 -0.859 5.270 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.621 -0.586 3.134 1.00 0.00 O ATOM 0 H ASP A 31 -11.993 2.631 2.725 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.012 2.125 5.461 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.705 0.864 3.926 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.009 0.603 5.632 1.00 0.00 H new ATOM 434 N GLY A 32 -10.574 3.972 4.375 1.00 0.00 N ATOM 435 CA GLY A 32 -9.618 4.992 4.766 1.00 0.00 C ATOM 436 C GLY A 32 -8.257 4.414 5.097 1.00 0.00 C ATOM 437 O GLY A 32 -7.503 4.991 5.881 1.00 0.00 O ATOM 0 H GLY A 32 -10.718 3.883 3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.515 5.717 3.959 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.001 5.531 5.632 1.00 0.00 H new ATOM 441 N LYS A 33 -7.940 3.270 4.501 1.00 0.00 N ATOM 442 CA LYS A 33 -6.661 2.612 4.737 1.00 0.00 C ATOM 443 C LYS A 33 -6.007 2.205 3.420 1.00 0.00 C ATOM 444 O LYS A 33 -6.691 1.946 2.430 1.00 0.00 O ATOM 445 CB LYS A 33 -6.853 1.380 5.625 1.00 0.00 C ATOM 446 CG LYS A 33 -7.780 0.337 5.025 1.00 0.00 C ATOM 447 CD LYS A 33 -7.353 -1.072 5.403 1.00 0.00 C ATOM 448 CE LYS A 33 -6.391 -1.657 4.381 1.00 0.00 C ATOM 449 NZ LYS A 33 -5.625 -2.807 4.934 1.00 0.00 N ATOM 0 H LYS A 33 -8.552 2.779 3.850 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.006 3.320 5.245 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.881 0.924 5.815 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.251 1.696 6.589 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.799 0.514 5.369 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.788 0.437 3.940 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.879 -1.058 6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.233 -1.711 5.483 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.948 -1.981 3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.697 -0.884 4.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.981 -3.177 4.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.073 -2.493 5.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.285 -3.556 5.225 1.00 0.00 H new ATOM 463 N VAL A 34 -4.679 2.149 3.416 1.00 0.00 N ATOM 464 CA VAL A 34 -3.933 1.772 2.222 1.00 0.00 C ATOM 465 C VAL A 34 -4.009 0.268 1.979 1.00 0.00 C ATOM 466 O VAL A 34 -3.510 -0.525 2.777 1.00 0.00 O ATOM 467 CB VAL A 34 -2.454 2.190 2.328 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.263 3.611 1.821 1.00 0.00 C ATOM 469 CG2 VAL A 34 -1.965 2.055 3.762 1.00 0.00 C ATOM 0 H VAL A 34 -4.098 2.360 4.227 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.391 2.297 1.384 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.860 1.525 1.702 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.212 3.889 1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.573 3.670 0.778 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.867 4.295 2.418 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.918 2.354 3.819 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.562 2.695 4.412 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.064 1.018 4.084 1.00 0.00 H new ATOM 479 N ILE A 35 -4.636 -0.116 0.872 1.00 0.00 N ATOM 480 CA ILE A 35 -4.776 -1.524 0.524 1.00 0.00 C ATOM 481 C ILE A 35 -3.841 -1.903 -0.620 1.00 0.00 C ATOM 482 O ILE A 35 -3.291 -1.036 -1.300 1.00 0.00 O ATOM 483 CB ILE A 35 -6.223 -1.864 0.122 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.574 -1.203 -1.212 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.192 -1.422 1.209 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.946 -1.575 -1.728 1.00 0.00 C ATOM 0 H ILE A 35 -5.055 0.528 0.201 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.510 -2.096 1.413 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.307 -2.944 0.004 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.519 -0.120 -1.097 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.827 -1.483 -1.955 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.211 -1.669 0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.952 -1.935 2.141 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.108 -0.345 1.356 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.127 -1.070 -2.677 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.999 -2.654 -1.875 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.702 -1.270 -1.004 1.00 0.00 H new ATOM 498 N CYS A 36 -3.666 -3.203 -0.828 1.00 0.00 N ATOM 499 CA CYS A 36 -2.799 -3.699 -1.891 1.00 0.00 C ATOM 500 C CYS A 36 -3.621 -4.293 -3.031 1.00 0.00 C ATOM 501 O CYS A 36 -4.850 -4.333 -2.968 1.00 0.00 O ATOM 502 CB CYS A 36 -1.834 -4.751 -1.341 1.00 0.00 C ATOM 503 SG CYS A 36 -2.629 -6.327 -0.893 1.00 0.00 S ATOM 0 H CYS A 36 -4.113 -3.933 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.226 -2.858 -2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.062 -4.945 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.334 -4.346 -0.461 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.667 -6.093 -0.146 1.00 0.00 H new ATOM 508 N TRP A 37 -2.934 -4.753 -4.070 1.00 0.00 N ATOM 509 CA TRP A 37 -3.600 -5.346 -5.224 1.00 0.00 C ATOM 510 C TRP A 37 -4.602 -6.409 -4.788 1.00 0.00 C ATOM 511 O TRP A 37 -5.805 -6.274 -5.015 1.00 0.00 O ATOM 512 CB TRP A 37 -2.570 -5.957 -6.175 1.00 0.00 C ATOM 513 CG TRP A 37 -1.240 -5.268 -6.132 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.009 -5.861 -6.133 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.007 -3.857 -6.080 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.974 -4.903 -6.085 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.388 -3.665 -6.052 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.841 -2.736 -6.056 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.965 -2.399 -6.000 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.268 -1.480 -6.004 1.00 0.00 C ATOM 521 CH2 TRP A 37 0.124 -1.319 -5.978 1.00 0.00 C ATOM 0 H TRP A 37 -1.917 -4.727 -4.137 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.141 -4.556 -5.745 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.434 -7.009 -5.925 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.958 -5.919 -7.193 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.165 -6.926 -6.167 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.978 -5.084 -6.075 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.915 -2.850 -6.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.037 -2.273 -5.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.904 -0.607 -5.983 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.541 -0.324 -5.940 1.00 0.00 H new ATOM 532 N LEU A 38 -4.100 -7.467 -4.161 1.00 0.00 N ATOM 533 CA LEU A 38 -4.951 -8.555 -3.692 1.00 0.00 C ATOM 534 C LEU A 38 -6.161 -8.013 -2.937 1.00 0.00 C ATOM 535 O LEU A 38 -7.286 -8.471 -3.135 1.00 0.00 O ATOM 536 CB LEU A 38 -4.155 -9.501 -2.792 1.00 0.00 C ATOM 537 CG LEU A 38 -3.194 -10.454 -3.502 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.963 -11.552 -4.219 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.313 -9.691 -4.482 1.00 0.00 C ATOM 0 H LEU A 38 -3.107 -7.595 -3.965 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.306 -9.106 -4.563 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.583 -8.901 -2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.860 -10.095 -2.210 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.553 -10.918 -2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.262 -12.221 -4.719 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.550 -12.117 -3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.629 -11.107 -4.958 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.635 -10.385 -4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.939 -9.199 -5.227 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.734 -8.941 -3.943 1.00 0.00 H new ATOM 551 N CYS A 39 -5.921 -7.033 -2.072 1.00 0.00 N ATOM 552 CA CYS A 39 -6.989 -6.426 -1.288 1.00 0.00 C ATOM 553 C CYS A 39 -8.023 -5.767 -2.196 1.00 0.00 C ATOM 554 O CYS A 39 -9.202 -6.118 -2.168 1.00 0.00 O ATOM 555 CB CYS A 39 -6.414 -5.393 -0.317 1.00 0.00 C ATOM 556 SG CYS A 39 -5.634 -6.116 1.162 1.00 0.00 S ATOM 0 H CYS A 39 -4.995 -6.642 -1.897 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.481 -7.215 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.677 -4.786 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.213 -4.722 -0.002 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.176 -5.164 1.920 1.00 0.00 H new ATOM 561 N GLU A 40 -7.572 -4.809 -3.000 1.00 0.00 N ATOM 562 CA GLU A 40 -8.458 -4.100 -3.916 1.00 0.00 C ATOM 563 C GLU A 40 -9.267 -5.082 -4.758 1.00 0.00 C ATOM 564 O GLU A 40 -10.464 -4.890 -4.976 1.00 0.00 O ATOM 565 CB GLU A 40 -7.650 -3.174 -4.827 1.00 0.00 C ATOM 566 CG GLU A 40 -8.476 -2.535 -5.931 1.00 0.00 C ATOM 567 CD GLU A 40 -8.967 -3.545 -6.951 1.00 0.00 C ATOM 568 OE1 GLU A 40 -8.119 -4.199 -7.593 1.00 0.00 O ATOM 569 OE2 GLU A 40 -10.198 -3.680 -7.108 1.00 0.00 O ATOM 0 H GLU A 40 -6.599 -4.506 -3.036 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.149 -3.501 -3.323 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.197 -2.388 -4.223 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.835 -3.741 -5.276 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.332 -2.024 -5.490 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.877 -1.777 -6.435 1.00 0.00 H new ATOM 576 N ARG A 41 -8.606 -6.134 -5.229 1.00 0.00 N ATOM 577 CA ARG A 41 -9.263 -7.145 -6.049 1.00 0.00 C ATOM 578 C ARG A 41 -9.983 -8.168 -5.177 1.00 0.00 C ATOM 579 O ARG A 41 -10.734 -9.006 -5.677 1.00 0.00 O ATOM 580 CB ARG A 41 -8.241 -7.850 -6.943 1.00 0.00 C ATOM 581 CG ARG A 41 -7.485 -8.966 -6.240 1.00 0.00 C ATOM 582 CD ARG A 41 -6.324 -9.470 -7.083 1.00 0.00 C ATOM 583 NE ARG A 41 -6.775 -10.310 -8.190 1.00 0.00 N ATOM 584 CZ ARG A 41 -6.008 -11.218 -8.783 1.00 0.00 C ATOM 585 NH1 ARG A 41 -4.759 -11.402 -8.378 1.00 0.00 N ATOM 586 NH2 ARG A 41 -6.490 -11.944 -9.783 1.00 0.00 N ATOM 0 H ARG A 41 -7.616 -6.309 -5.057 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.001 -6.645 -6.676 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.754 -8.261 -7.812 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.526 -7.115 -7.313 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.111 -8.606 -5.282 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.166 -9.790 -6.027 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.766 -8.620 -7.477 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.638 -10.037 -6.453 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.731 -10.193 -8.526 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.385 -10.846 -7.609 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.172 -12.100 -8.835 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.450 -11.805 -10.097 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.900 -12.641 -10.238 1.00 0.00 H new ATOM 600 N SER A 42 -9.749 -8.094 -3.870 1.00 0.00 N ATOM 601 CA SER A 42 -10.373 -9.016 -2.929 1.00 0.00 C ATOM 602 C SER A 42 -11.793 -8.572 -2.592 1.00 0.00 C ATOM 603 O SER A 42 -12.089 -7.378 -2.561 1.00 0.00 O ATOM 604 CB SER A 42 -9.539 -9.113 -1.649 1.00 0.00 C ATOM 605 OG SER A 42 -8.579 -10.151 -1.743 1.00 0.00 O ATOM 0 H SER A 42 -9.132 -7.405 -3.440 1.00 0.00 H new ATOM 0 HA SER A 42 -10.421 -9.998 -3.399 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.036 -8.164 -1.466 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.194 -9.295 -0.797 1.00 0.00 H new ATOM 0 HG SER A 42 -7.858 -9.876 -2.347 1.00 0.00 H new ATOM 611 N GLN A 43 -12.666 -9.542 -2.340 1.00 0.00 N ATOM 612 CA GLN A 43 -14.055 -9.251 -2.007 1.00 0.00 C ATOM 613 C GLN A 43 -14.142 -8.328 -0.796 1.00 0.00 C ATOM 614 O GLN A 43 -15.174 -7.702 -0.554 1.00 0.00 O ATOM 615 CB GLN A 43 -14.818 -10.547 -1.730 1.00 0.00 C ATOM 616 CG GLN A 43 -15.471 -11.144 -2.966 1.00 0.00 C ATOM 617 CD GLN A 43 -14.516 -11.997 -3.778 1.00 0.00 C ATOM 618 OE1 GLN A 43 -13.300 -11.930 -3.597 1.00 0.00 O ATOM 619 NE2 GLN A 43 -15.062 -12.804 -4.679 1.00 0.00 N ATOM 0 H GLN A 43 -12.436 -10.536 -2.360 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.508 -8.746 -2.860 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.132 -11.278 -1.302 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -15.586 -10.354 -0.981 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.325 -11.750 -2.664 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.856 -10.340 -3.593 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.075 -12.827 -4.795 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.469 -13.401 -5.255 1.00 0.00 H new ATOM 628 N GLU A 44 -13.053 -8.249 -0.038 1.00 0.00 N ATOM 629 CA GLU A 44 -13.007 -7.403 1.148 1.00 0.00 C ATOM 630 C GLU A 44 -12.990 -5.926 0.763 1.00 0.00 C ATOM 631 O GLU A 44 -13.701 -5.111 1.352 1.00 0.00 O ATOM 632 CB GLU A 44 -11.776 -7.735 1.993 1.00 0.00 C ATOM 633 CG GLU A 44 -11.773 -7.065 3.356 1.00 0.00 C ATOM 634 CD GLU A 44 -12.582 -7.831 4.385 1.00 0.00 C ATOM 635 OE1 GLU A 44 -12.292 -9.027 4.595 1.00 0.00 O ATOM 636 OE2 GLU A 44 -13.505 -7.235 4.979 1.00 0.00 O ATOM 0 H GLU A 44 -12.191 -8.761 -0.224 1.00 0.00 H new ATOM 0 HA GLU A 44 -13.904 -7.598 1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.720 -8.815 2.129 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -10.881 -7.435 1.448 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.745 -6.968 3.706 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.175 -6.056 3.262 1.00 0.00 H new ATOM 643 N HIS A 45 -12.172 -5.589 -0.228 1.00 0.00 N ATOM 644 CA HIS A 45 -12.060 -4.211 -0.693 1.00 0.00 C ATOM 645 C HIS A 45 -12.507 -4.089 -2.146 1.00 0.00 C ATOM 646 O HIS A 45 -12.191 -3.111 -2.824 1.00 0.00 O ATOM 647 CB HIS A 45 -10.621 -3.715 -0.546 1.00 0.00 C ATOM 648 CG HIS A 45 -10.192 -3.535 0.877 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.567 -2.453 1.645 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.415 -4.308 1.672 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.039 -2.568 2.851 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.335 -3.685 2.893 1.00 0.00 N ATOM 0 H HIS A 45 -11.576 -6.251 -0.725 1.00 0.00 H new ATOM 0 HA HIS A 45 -12.714 -3.593 -0.078 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -9.950 -4.423 -1.032 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.517 -2.765 -1.071 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -8.946 -5.241 1.397 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.162 -1.868 3.664 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -8.816 -4.029 3.701 1.00 0.00 H new ATOM 660 N ARG A 46 -13.244 -5.090 -2.619 1.00 0.00 N ATOM 661 CA ARG A 46 -13.732 -5.096 -3.993 1.00 0.00 C ATOM 662 C ARG A 46 -14.669 -3.918 -4.242 1.00 0.00 C ATOM 663 O ARG A 46 -15.482 -3.567 -3.388 1.00 0.00 O ATOM 664 CB ARG A 46 -14.455 -6.410 -4.294 1.00 0.00 C ATOM 665 CG ARG A 46 -15.793 -6.544 -3.585 1.00 0.00 C ATOM 666 CD ARG A 46 -16.693 -7.554 -4.280 1.00 0.00 C ATOM 667 NE ARG A 46 -17.659 -8.150 -3.362 1.00 0.00 N ATOM 668 CZ ARG A 46 -18.821 -8.665 -3.749 1.00 0.00 C ATOM 669 NH1 ARG A 46 -19.159 -8.657 -5.031 1.00 0.00 N ATOM 670 NH2 ARG A 46 -19.647 -9.189 -2.853 1.00 0.00 N ATOM 0 H ARG A 46 -13.516 -5.906 -2.071 1.00 0.00 H new ATOM 0 HA ARG A 46 -12.873 -5.002 -4.658 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.613 -6.490 -5.369 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.814 -7.243 -4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.629 -6.851 -2.552 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -16.289 -5.574 -3.555 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -17.224 -7.065 -5.097 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.081 -8.340 -4.723 1.00 0.00 H new ATOM 0 HE ARG A 46 -17.429 -8.172 -2.368 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -18.526 -8.255 -5.723 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -20.052 -9.053 -5.326 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -19.390 -9.197 -1.866 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -20.539 -9.584 -3.151 1.00 0.00 H new ATOM 684 N GLY A 47 -14.549 -3.311 -5.419 1.00 0.00 N ATOM 685 CA GLY A 47 -15.391 -2.179 -5.759 1.00 0.00 C ATOM 686 C GLY A 47 -15.227 -1.023 -4.791 1.00 0.00 C ATOM 687 O GLY A 47 -16.148 -0.227 -4.602 1.00 0.00 O ATOM 0 H GLY A 47 -13.884 -3.583 -6.143 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.151 -1.841 -6.767 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.434 -2.496 -5.769 1.00 0.00 H new ATOM 691 N HIS A 48 -14.053 -0.931 -4.174 1.00 0.00 N ATOM 692 CA HIS A 48 -13.773 0.135 -3.220 1.00 0.00 C ATOM 693 C HIS A 48 -12.970 1.255 -3.876 1.00 0.00 C ATOM 694 O HIS A 48 -12.021 0.999 -4.618 1.00 0.00 O ATOM 695 CB HIS A 48 -13.010 -0.417 -2.016 1.00 0.00 C ATOM 696 CG HIS A 48 -13.868 -1.200 -1.070 1.00 0.00 C ATOM 697 ND1 HIS A 48 -15.082 -1.772 -1.244 1.00 0.00 N flip ATOM 698 CD2 HIS A 48 -13.503 -1.468 0.232 1.00 0.00 C flip ATOM 699 CE1 HIS A 48 -15.424 -2.371 -0.056 1.00 0.00 C flip ATOM 700 NE2 HIS A 48 -14.454 -2.173 0.818 1.00 0.00 N flip ATOM 0 H HIS A 48 -13.281 -1.582 -4.318 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.725 0.545 -2.881 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.200 -1.054 -2.371 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.551 0.411 -1.476 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -15.639 -1.761 -2.098 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -12.583 -1.151 0.700 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -16.338 -2.915 0.133 1.00 0.00 H new ATOM 708 N HIS A 49 -13.358 2.496 -3.598 1.00 0.00 N ATOM 709 CA HIS A 49 -12.674 3.654 -4.161 1.00 0.00 C ATOM 710 C HIS A 49 -11.221 3.705 -3.700 1.00 0.00 C ATOM 711 O HIS A 49 -10.939 3.752 -2.502 1.00 0.00 O ATOM 712 CB HIS A 49 -13.394 4.942 -3.761 1.00 0.00 C ATOM 713 CG HIS A 49 -14.802 5.023 -4.264 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.808 5.678 -3.585 1.00 0.00 N ATOM 715 CD2 HIS A 49 -15.370 4.527 -5.388 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.934 5.581 -4.269 1.00 0.00 C ATOM 717 NE2 HIS A 49 -16.695 4.887 -5.367 1.00 0.00 N ATOM 0 H HIS A 49 -14.142 2.725 -2.987 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.688 3.561 -5.247 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.400 5.022 -2.674 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.832 5.795 -4.140 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -14.874 3.955 -6.158 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.887 5.998 -3.980 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -17.383 4.656 -6.083 1.00 0.00 H new ATOM 726 N THR A 50 -10.299 3.694 -4.658 1.00 0.00 N ATOM 727 CA THR A 50 -8.876 3.737 -4.351 1.00 0.00 C ATOM 728 C THR A 50 -8.154 4.753 -5.228 1.00 0.00 C ATOM 729 O THR A 50 -8.508 4.947 -6.391 1.00 0.00 O ATOM 730 CB THR A 50 -8.219 2.356 -4.537 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.672 1.758 -5.757 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.543 1.440 -3.366 1.00 0.00 C ATOM 0 H THR A 50 -10.514 3.656 -5.654 1.00 0.00 H new ATOM 0 HA THR A 50 -8.787 4.036 -3.306 1.00 0.00 H new ATOM 0 HB THR A 50 -7.139 2.495 -4.580 1.00 0.00 H new ATOM 0 HG1 THR A 50 -8.248 0.881 -5.869 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.068 0.471 -3.520 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.171 1.884 -2.443 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.623 1.308 -3.295 1.00 0.00 H new ATOM 740 N PHE A 51 -7.138 5.399 -4.665 1.00 0.00 N ATOM 741 CA PHE A 51 -6.366 6.396 -5.397 1.00 0.00 C ATOM 742 C PHE A 51 -4.874 6.241 -5.117 1.00 0.00 C ATOM 743 O PHE A 51 -4.459 5.826 -4.034 1.00 0.00 O ATOM 744 CB PHE A 51 -6.824 7.806 -5.018 1.00 0.00 C ATOM 745 CG PHE A 51 -8.282 8.053 -5.278 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.243 7.621 -4.378 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.692 8.716 -6.423 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.586 7.846 -4.615 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.034 8.946 -6.665 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.982 8.509 -5.760 1.00 0.00 C ATOM 0 H PHE A 51 -6.830 5.250 -3.704 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.536 6.241 -6.462 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.618 7.974 -3.961 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.235 8.533 -5.577 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.939 7.102 -3.481 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -7.955 9.057 -7.135 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.325 7.504 -3.906 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.341 9.467 -7.560 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.031 8.686 -5.948 1.00 0.00 H new ATOM 760 N PRO A 52 -4.047 6.583 -6.116 1.00 0.00 N ATOM 761 CA PRO A 52 -2.588 6.491 -6.002 1.00 0.00 C ATOM 762 C PRO A 52 -2.015 7.527 -5.042 1.00 0.00 C ATOM 763 O PRO A 52 -1.514 8.571 -5.463 1.00 0.00 O ATOM 764 CB PRO A 52 -2.103 6.758 -7.429 1.00 0.00 C ATOM 765 CG PRO A 52 -3.188 7.567 -8.052 1.00 0.00 C ATOM 766 CD PRO A 52 -4.471 7.086 -7.433 1.00 0.00 C ATOM 0 HA PRO A 52 -2.271 5.528 -5.603 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.156 7.297 -7.431 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.941 5.827 -7.973 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.039 8.630 -7.864 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.202 7.433 -9.134 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -5.199 7.892 -7.340 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.937 6.303 -8.031 1.00 0.00 H new