USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 291 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 CYS SG : rot 167:sc= -1.28 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 162:sc= -0.0278 (180deg=-0.281) USER MOD Set 1.3: A 45 HIS : no HD1:sc= -2.27! X(o=-6.9!,f=-7) USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -3.36! C(o=-7!,f=-6.9!) USER MOD Set 2.1: A 17 CYS SG : rot 152:sc= -1.04! USER MOD Set 2.2: A 20 HIS : no HE2:sc= -3.52! X(o=-4!,f=-3.6) USER MOD Set 2.3: A 36 CYS SG : rot -42:sc= 0.154 USER MOD Set 2.4: A 39 CYS SG : rot 180:sc= 0.427 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -3.03 F(o=-6.3!,f=-3) 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 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN :FLIP amide:sc= -0.542 F(o=-1.3,f=-0.54) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.733 -0.420 3.486 1.00 0.00 N ATOM 169 CA ASP A 15 4.291 -0.524 3.678 1.00 0.00 C ATOM 170 C ASP A 15 3.746 -1.791 3.025 1.00 0.00 C ATOM 171 O ASP A 15 2.749 -1.750 2.303 1.00 0.00 O ATOM 172 CB ASP A 15 3.588 0.705 3.099 1.00 0.00 C ATOM 173 CG ASP A 15 3.562 1.868 4.071 1.00 0.00 C ATOM 174 OD1 ASP A 15 4.645 2.262 4.555 1.00 0.00 O ATOM 175 OD2 ASP A 15 2.460 2.385 4.349 1.00 0.00 O ATOM 0 HA ASP A 15 4.095 -0.575 4.749 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.094 1.012 2.183 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.566 0.441 2.826 1.00 0.00 H new ATOM 180 N HIS A 16 4.407 -2.915 3.283 1.00 0.00 N ATOM 181 CA HIS A 16 3.989 -4.194 2.721 1.00 0.00 C ATOM 182 C HIS A 16 2.756 -4.728 3.443 1.00 0.00 C ATOM 183 O HIS A 16 2.720 -4.785 4.673 1.00 0.00 O ATOM 184 CB HIS A 16 5.127 -5.211 2.810 1.00 0.00 C ATOM 185 CG HIS A 16 6.071 -5.157 1.648 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.537 -6.137 0.840 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.649 -3.987 1.202 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.379 -5.549 -0.071 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.429 -4.251 0.169 1.00 0.00 N flip ATOM 0 H HIS A 16 5.234 -2.966 3.878 1.00 0.00 H new ATOM 0 HA HIS A 16 3.734 -4.036 1.673 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.686 -5.039 3.730 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.703 -6.213 2.877 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.306 -7.129 0.897 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.489 -3.008 1.630 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.913 -6.064 -0.856 1.00 0.00 H new ATOM 198 N CYS A 17 1.747 -5.119 2.672 1.00 0.00 N ATOM 199 CA CYS A 17 0.511 -5.648 3.237 1.00 0.00 C ATOM 200 C CYS A 17 0.795 -6.846 4.139 1.00 0.00 C ATOM 201 O CYS A 17 1.434 -7.811 3.722 1.00 0.00 O ATOM 202 CB CYS A 17 -0.453 -6.052 2.121 1.00 0.00 C ATOM 203 SG CYS A 17 -2.124 -6.484 2.702 1.00 0.00 S ATOM 0 H CYS A 17 1.761 -5.079 1.653 1.00 0.00 H new ATOM 0 HA CYS A 17 0.051 -4.864 3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.529 -5.232 1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.035 -6.904 1.585 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.989 -6.225 1.767 1.00 0.00 H new ATOM 208 N ALA A 18 0.315 -6.775 5.376 1.00 0.00 N ATOM 209 CA ALA A 18 0.514 -7.854 6.336 1.00 0.00 C ATOM 210 C ALA A 18 -0.386 -9.044 6.019 1.00 0.00 C ATOM 211 O ALA A 18 -0.332 -10.072 6.694 1.00 0.00 O ATOM 212 CB ALA A 18 0.256 -7.357 7.750 1.00 0.00 C ATOM 0 H ALA A 18 -0.215 -5.982 5.737 1.00 0.00 H new ATOM 0 HA ALA A 18 1.550 -8.185 6.263 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.408 -8.173 8.456 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.944 -6.544 7.981 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.770 -6.997 7.828 1.00 0.00 H new ATOM 218 N ARG A 19 -1.213 -8.896 4.989 1.00 0.00 N ATOM 219 CA ARG A 19 -2.126 -9.959 4.584 1.00 0.00 C ATOM 220 C ARG A 19 -1.558 -10.744 3.406 1.00 0.00 C ATOM 221 O ARG A 19 -1.615 -11.974 3.380 1.00 0.00 O ATOM 222 CB ARG A 19 -3.490 -9.374 4.212 1.00 0.00 C ATOM 223 CG ARG A 19 -4.458 -10.399 3.646 1.00 0.00 C ATOM 224 CD ARG A 19 -5.895 -9.906 3.716 1.00 0.00 C ATOM 225 NE ARG A 19 -6.846 -10.927 3.283 1.00 0.00 N ATOM 226 CZ ARG A 19 -8.153 -10.716 3.179 1.00 0.00 C ATOM 227 NH1 ARG A 19 -8.663 -9.529 3.475 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.954 -11.695 2.778 1.00 0.00 N ATOM 0 H ARG A 19 -1.270 -8.051 4.420 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.248 -10.640 5.426 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.934 -8.918 5.097 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.347 -8.579 3.480 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.196 -10.615 2.610 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.365 -11.333 4.200 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.126 -9.606 4.738 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.005 -9.020 3.091 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.487 -11.852 3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.051 -8.774 3.784 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.667 -9.371 3.394 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.566 -12.610 2.549 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.958 -11.532 2.698 1.00 0.00 H new ATOM 242 N HIS A 20 -1.012 -10.025 2.430 1.00 0.00 N ATOM 243 CA HIS A 20 -0.434 -10.654 1.248 1.00 0.00 C ATOM 244 C HIS A 20 1.057 -10.348 1.144 1.00 0.00 C ATOM 245 O HIS A 20 1.840 -11.176 0.680 1.00 0.00 O ATOM 246 CB HIS A 20 -1.154 -10.176 -0.014 1.00 0.00 C ATOM 247 CG HIS A 20 -2.646 -10.250 0.084 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.421 -9.218 0.570 1.00 0.00 N ATOM 249 CD2 HIS A 20 -3.508 -11.240 -0.247 1.00 0.00 C ATOM 250 CE1 HIS A 20 -4.693 -9.571 0.536 1.00 0.00 C ATOM 251 NE2 HIS A 20 -4.773 -10.794 0.044 1.00 0.00 N ATOM 0 H HIS A 20 -0.958 -9.006 2.435 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.560 -11.733 1.343 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.862 -9.146 -0.221 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.823 -10.777 -0.861 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.067 -8.322 0.904 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.248 -12.202 -0.663 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.526 -8.963 0.856 1.00 0.00 H new ATOM 259 N GLY A 21 1.443 -9.152 1.578 1.00 0.00 N ATOM 260 CA GLY A 21 2.838 -8.758 1.524 1.00 0.00 C ATOM 261 C GLY A 21 3.108 -7.723 0.450 1.00 0.00 C ATOM 262 O GLY A 21 4.143 -7.059 0.465 1.00 0.00 O ATOM 0 H GLY A 21 0.814 -8.449 1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.137 -8.358 2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.454 -9.638 1.339 1.00 0.00 H new ATOM 266 N GLU A 22 2.174 -7.587 -0.486 1.00 0.00 N ATOM 267 CA GLU A 22 2.317 -6.628 -1.574 1.00 0.00 C ATOM 268 C GLU A 22 2.403 -5.203 -1.035 1.00 0.00 C ATOM 269 O GLU A 22 1.716 -4.847 -0.077 1.00 0.00 O ATOM 270 CB GLU A 22 1.143 -6.747 -2.548 1.00 0.00 C ATOM 271 CG GLU A 22 1.341 -7.813 -3.612 1.00 0.00 C ATOM 272 CD GLU A 22 2.032 -9.052 -3.076 1.00 0.00 C ATOM 273 OE1 GLU A 22 1.522 -9.639 -2.099 1.00 0.00 O ATOM 274 OE2 GLU A 22 3.083 -9.433 -3.632 1.00 0.00 O ATOM 0 H GLU A 22 1.310 -8.129 -0.512 1.00 0.00 H new ATOM 0 HA GLU A 22 3.242 -6.854 -2.104 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.237 -6.971 -1.986 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.987 -5.784 -3.035 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.372 -8.092 -4.026 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.930 -7.399 -4.431 1.00 0.00 H new ATOM 281 N LYS A 23 3.251 -4.391 -1.657 1.00 0.00 N ATOM 282 CA LYS A 23 3.427 -3.004 -1.243 1.00 0.00 C ATOM 283 C LYS A 23 2.116 -2.232 -1.352 1.00 0.00 C ATOM 284 O LYS A 23 1.379 -2.375 -2.329 1.00 0.00 O ATOM 285 CB LYS A 23 4.502 -2.328 -2.096 1.00 0.00 C ATOM 286 CG LYS A 23 5.842 -3.041 -2.065 1.00 0.00 C ATOM 287 CD LYS A 23 6.622 -2.820 -3.350 1.00 0.00 C ATOM 288 CE LYS A 23 7.196 -1.413 -3.418 1.00 0.00 C ATOM 289 NZ LYS A 23 7.611 -1.049 -4.801 1.00 0.00 N ATOM 0 H LYS A 23 3.828 -4.670 -2.451 1.00 0.00 H new ATOM 0 HA LYS A 23 3.744 -3.000 -0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.154 -2.272 -3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.637 -1.303 -1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.426 -2.682 -1.218 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.683 -4.109 -1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.431 -3.548 -3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.970 -2.990 -4.207 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.452 -0.700 -3.063 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.054 -1.338 -2.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.997 -0.083 -4.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.339 -1.714 -5.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.787 -1.095 -5.434 1.00 0.00 H new ATOM 303 N LEU A 24 1.830 -1.414 -0.345 1.00 0.00 N ATOM 304 CA LEU A 24 0.608 -0.618 -0.329 1.00 0.00 C ATOM 305 C LEU A 24 0.832 0.737 -0.992 1.00 0.00 C ATOM 306 O LEU A 24 1.463 1.625 -0.418 1.00 0.00 O ATOM 307 CB LEU A 24 0.123 -0.422 1.108 1.00 0.00 C ATOM 308 CG LEU A 24 -0.024 -1.692 1.947 1.00 0.00 C ATOM 309 CD1 LEU A 24 0.166 -1.381 3.424 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.381 -2.337 1.706 1.00 0.00 C ATOM 0 H LEU A 24 2.428 -1.285 0.471 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.154 -1.156 -0.893 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.818 0.247 1.616 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.842 0.083 1.078 1.00 0.00 H new ATOM 0 HG LEU A 24 0.750 -2.397 1.643 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.058 -2.297 4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.161 -0.965 3.583 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.585 -0.658 3.743 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.468 -3.239 2.311 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.170 -1.638 1.982 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.478 -2.597 0.652 1.00 0.00 H new ATOM 322 N LEU A 25 0.309 0.890 -2.204 1.00 0.00 N ATOM 323 CA LEU A 25 0.449 2.139 -2.945 1.00 0.00 C ATOM 324 C LEU A 25 -0.910 2.790 -3.178 1.00 0.00 C ATOM 325 O LEU A 25 -0.998 3.895 -3.714 1.00 0.00 O ATOM 326 CB LEU A 25 1.141 1.884 -4.285 1.00 0.00 C ATOM 327 CG LEU A 25 2.456 1.106 -4.225 1.00 0.00 C ATOM 328 CD1 LEU A 25 2.893 0.685 -5.619 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.538 1.940 -3.554 1.00 0.00 C ATOM 0 H LEU A 25 -0.215 0.165 -2.694 1.00 0.00 H new ATOM 0 HA LEU A 25 1.059 2.819 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.450 1.341 -4.930 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.333 2.846 -4.761 1.00 0.00 H new ATOM 0 HG LEU A 25 2.296 0.206 -3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.831 0.133 -5.555 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.127 0.050 -6.064 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.035 1.570 -6.239 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.467 1.371 -3.520 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.695 2.857 -4.122 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.228 2.190 -2.539 1.00 0.00 H new ATOM 341 N LEU A 26 -1.969 2.099 -2.769 1.00 0.00 N ATOM 342 CA LEU A 26 -3.325 2.611 -2.930 1.00 0.00 C ATOM 343 C LEU A 26 -3.912 3.033 -1.587 1.00 0.00 C ATOM 344 O LEU A 26 -3.419 2.636 -0.531 1.00 0.00 O ATOM 345 CB LEU A 26 -4.218 1.552 -3.579 1.00 0.00 C ATOM 346 CG LEU A 26 -3.765 1.039 -4.947 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.470 -0.265 -5.288 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.026 2.085 -6.021 1.00 0.00 C ATOM 0 H LEU A 26 -1.914 1.183 -2.324 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.281 3.487 -3.577 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.291 0.702 -2.901 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.221 1.965 -3.682 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.693 0.848 -4.906 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.135 -0.615 -6.265 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.233 -1.015 -4.533 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.547 -0.101 -5.311 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.698 1.703 -6.988 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.092 2.307 -6.061 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.475 2.995 -5.784 1.00 0.00 H new ATOM 360 N PHE A 27 -4.968 3.838 -1.635 1.00 0.00 N ATOM 361 CA PHE A 27 -5.623 4.312 -0.421 1.00 0.00 C ATOM 362 C PHE A 27 -7.140 4.205 -0.544 1.00 0.00 C ATOM 363 O PHE A 27 -7.771 4.972 -1.272 1.00 0.00 O ATOM 364 CB PHE A 27 -5.225 5.762 -0.135 1.00 0.00 C ATOM 365 CG PHE A 27 -5.674 6.252 1.212 1.00 0.00 C ATOM 366 CD1 PHE A 27 -6.989 6.634 1.422 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.781 6.330 2.269 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.406 7.086 2.660 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.192 6.780 3.509 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.505 7.159 3.705 1.00 0.00 C ATOM 0 H PHE A 27 -5.388 4.176 -2.501 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.298 3.682 0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.141 5.853 -0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.648 6.405 -0.906 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.697 6.578 0.608 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.752 6.036 2.122 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.434 7.381 2.810 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.486 6.835 4.325 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.827 7.512 4.673 1.00 0.00 H new ATOM 380 N CYS A 28 -7.719 3.247 0.172 1.00 0.00 N ATOM 381 CA CYS A 28 -9.162 3.037 0.143 1.00 0.00 C ATOM 382 C CYS A 28 -9.893 4.187 0.830 1.00 0.00 C ATOM 383 O CYS A 28 -9.505 4.622 1.914 1.00 0.00 O ATOM 384 CB CYS A 28 -9.519 1.713 0.822 1.00 0.00 C ATOM 385 SG CYS A 28 -11.037 0.935 0.183 1.00 0.00 S ATOM 0 H CYS A 28 -7.211 2.604 0.779 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.478 3.000 -0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.688 1.018 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.635 1.885 1.892 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.112 -0.289 0.615 1.00 0.00 H new ATOM 390 N GLN A 29 -10.952 4.673 0.192 1.00 0.00 N ATOM 391 CA GLN A 29 -11.737 5.772 0.741 1.00 0.00 C ATOM 392 C GLN A 29 -12.887 5.247 1.594 1.00 0.00 C ATOM 393 O GLN A 29 -13.216 5.822 2.631 1.00 0.00 O ATOM 394 CB GLN A 29 -12.282 6.650 -0.386 1.00 0.00 C ATOM 395 CG GLN A 29 -11.278 7.665 -0.907 1.00 0.00 C ATOM 396 CD GLN A 29 -11.286 8.956 -0.111 1.00 0.00 C ATOM 397 OE1 GLN A 29 -10.409 9.190 0.721 1.00 0.00 O ATOM 398 NE2 GLN A 29 -12.278 9.801 -0.363 1.00 0.00 N ATOM 0 H GLN A 29 -11.286 4.323 -0.706 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.083 6.371 1.375 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.602 6.012 -1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.167 7.177 -0.029 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.279 7.230 -0.877 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.499 7.885 -1.951 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.983 9.566 -1.061 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.335 10.686 0.142 1.00 0.00 H new ATOM 407 N GLU A 30 -13.494 4.151 1.150 1.00 0.00 N ATOM 408 CA GLU A 30 -14.609 3.549 1.873 1.00 0.00 C ATOM 409 C GLU A 30 -14.181 3.123 3.275 1.00 0.00 C ATOM 410 O GLU A 30 -14.955 3.217 4.227 1.00 0.00 O ATOM 411 CB GLU A 30 -15.153 2.343 1.105 1.00 0.00 C ATOM 412 CG GLU A 30 -16.007 2.720 -0.093 1.00 0.00 C ATOM 413 CD GLU A 30 -17.241 3.511 0.296 1.00 0.00 C ATOM 414 OE1 GLU A 30 -17.908 3.126 1.279 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.539 4.516 -0.383 1.00 0.00 O ATOM 0 H GLU A 30 -13.233 3.662 0.294 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.396 4.297 1.963 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.317 1.731 0.766 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.744 1.728 1.783 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.409 3.306 -0.791 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.311 1.814 -0.617 1.00 0.00 H new ATOM 422 N ASP A 31 -12.944 2.653 3.392 1.00 0.00 N ATOM 423 CA ASP A 31 -12.411 2.212 4.676 1.00 0.00 C ATOM 424 C ASP A 31 -11.371 3.197 5.200 1.00 0.00 C ATOM 425 O ASP A 31 -11.112 3.262 6.401 1.00 0.00 O ATOM 426 CB ASP A 31 -11.793 0.819 4.545 1.00 0.00 C ATOM 427 CG ASP A 31 -12.816 -0.235 4.169 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.048 -0.432 2.957 1.00 0.00 O ATOM 429 OD2 ASP A 31 -13.385 -0.863 5.086 1.00 0.00 O ATOM 0 H ASP A 31 -12.291 2.568 2.613 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.235 2.169 5.388 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.006 0.843 3.791 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.322 0.544 5.488 1.00 0.00 H new ATOM 434 N GLY A 32 -10.775 3.961 4.289 1.00 0.00 N ATOM 435 CA GLY A 32 -9.768 4.931 4.678 1.00 0.00 C ATOM 436 C GLY A 32 -8.470 4.278 5.110 1.00 0.00 C ATOM 437 O GLY A 32 -7.788 4.769 6.010 1.00 0.00 O ATOM 0 H GLY A 32 -10.972 3.925 3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.573 5.602 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.153 5.542 5.494 1.00 0.00 H new ATOM 441 N LYS A 33 -8.127 3.166 4.469 1.00 0.00 N ATOM 442 CA LYS A 33 -6.903 2.443 4.791 1.00 0.00 C ATOM 443 C LYS A 33 -6.189 1.988 3.521 1.00 0.00 C ATOM 444 O LYS A 33 -6.827 1.582 2.550 1.00 0.00 O ATOM 445 CB LYS A 33 -7.218 1.232 5.673 1.00 0.00 C ATOM 446 CG LYS A 33 -8.380 0.396 5.165 1.00 0.00 C ATOM 447 CD LYS A 33 -7.902 -0.749 4.288 1.00 0.00 C ATOM 448 CE LYS A 33 -7.236 -1.841 5.111 1.00 0.00 C ATOM 449 NZ LYS A 33 -8.206 -2.532 6.005 1.00 0.00 N ATOM 0 H LYS A 33 -8.680 2.746 3.722 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.244 3.120 5.335 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.331 0.602 5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.443 1.577 6.682 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.940 -0.002 6.011 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.064 1.028 4.599 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.747 -1.168 3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.199 -0.371 3.546 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.775 -2.569 4.443 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.436 -1.407 5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.807 -3.442 6.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.396 -1.937 6.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.094 -2.700 5.490 1.00 0.00 H new ATOM 463 N VAL A 34 -4.862 2.058 3.537 1.00 0.00 N ATOM 464 CA VAL A 34 -4.062 1.651 2.388 1.00 0.00 C ATOM 465 C VAL A 34 -4.164 0.148 2.151 1.00 0.00 C ATOM 466 O VAL A 34 -3.979 -0.649 3.071 1.00 0.00 O ATOM 467 CB VAL A 34 -2.580 2.030 2.573 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.356 3.493 2.224 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.130 1.737 3.996 1.00 0.00 C ATOM 0 H VAL A 34 -4.318 2.393 4.333 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.460 2.181 1.522 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.980 1.424 1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.304 3.743 2.361 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.638 3.667 1.186 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.965 4.120 2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.081 2.010 4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.734 2.316 4.695 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.252 0.674 4.205 1.00 0.00 H new ATOM 479 N ILE A 35 -4.461 -0.231 0.913 1.00 0.00 N ATOM 480 CA ILE A 35 -4.587 -1.638 0.554 1.00 0.00 C ATOM 481 C ILE A 35 -3.793 -1.958 -0.707 1.00 0.00 C ATOM 482 O ILE A 35 -3.478 -1.067 -1.498 1.00 0.00 O ATOM 483 CB ILE A 35 -6.059 -2.034 0.335 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.654 -1.242 -0.832 1.00 0.00 C ATOM 485 CG2 ILE A 35 -6.865 -1.803 1.604 1.00 0.00 C ATOM 486 CD1 ILE A 35 -8.033 -1.711 -1.239 1.00 0.00 C ATOM 0 H ILE A 35 -4.619 0.417 0.141 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.185 -2.213 1.388 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.102 -3.095 0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.704 -0.188 -0.558 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.986 -1.317 -1.690 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.903 -2.088 1.433 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.452 -2.406 2.412 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.818 -0.749 1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.393 -1.105 -2.071 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.986 -2.756 -1.545 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.715 -1.610 -0.395 1.00 0.00 H new ATOM 498 N CYS A 36 -3.473 -3.234 -0.892 1.00 0.00 N ATOM 499 CA CYS A 36 -2.716 -3.673 -2.058 1.00 0.00 C ATOM 500 C CYS A 36 -3.648 -4.223 -3.135 1.00 0.00 C ATOM 501 O CYS A 36 -4.865 -4.263 -2.955 1.00 0.00 O ATOM 502 CB CYS A 36 -1.695 -4.740 -1.658 1.00 0.00 C ATOM 503 SG CYS A 36 -2.438 -6.299 -1.078 1.00 0.00 S ATOM 0 H CYS A 36 -3.727 -3.983 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.188 -2.810 -2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.053 -4.952 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.056 -4.339 -0.871 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.451 -6.036 -0.307 1.00 0.00 H new ATOM 508 N TRP A 37 -3.067 -4.644 -4.252 1.00 0.00 N ATOM 509 CA TRP A 37 -3.844 -5.192 -5.358 1.00 0.00 C ATOM 510 C TRP A 37 -4.723 -6.346 -4.887 1.00 0.00 C ATOM 511 O TRP A 37 -5.935 -6.346 -5.106 1.00 0.00 O ATOM 512 CB TRP A 37 -2.915 -5.666 -6.476 1.00 0.00 C ATOM 513 CG TRP A 37 -1.588 -4.969 -6.482 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.354 -5.555 -6.484 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.363 -3.555 -6.483 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.624 -4.590 -6.487 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.031 -3.355 -6.487 1.00 0.00 C ATOM 518 CE3 TRP A 37 -2.204 -2.439 -6.483 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.601 -2.084 -6.491 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.637 -1.178 -6.486 1.00 0.00 C ATOM 521 CH2 TRP A 37 -0.246 -1.009 -6.491 1.00 0.00 C ATOM 0 H TRP A 37 -2.061 -4.617 -4.416 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.489 -4.402 -5.742 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.753 -6.739 -6.374 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.405 -5.508 -7.437 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.174 -6.620 -6.483 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.629 -4.765 -6.489 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.277 -2.559 -6.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.673 -1.952 -6.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.277 -0.308 -6.484 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.166 -0.011 -6.495 1.00 0.00 H new ATOM 532 N LEU A 38 -4.105 -7.327 -4.238 1.00 0.00 N ATOM 533 CA LEU A 38 -4.832 -8.488 -3.735 1.00 0.00 C ATOM 534 C LEU A 38 -6.026 -8.058 -2.888 1.00 0.00 C ATOM 535 O LEU A 38 -7.109 -8.636 -2.984 1.00 0.00 O ATOM 536 CB LEU A 38 -3.902 -9.379 -2.911 1.00 0.00 C ATOM 537 CG LEU A 38 -2.897 -10.215 -3.703 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.610 -11.307 -4.486 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.086 -9.330 -4.638 1.00 0.00 C ATOM 0 H LEU A 38 -3.103 -7.342 -4.048 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.202 -9.053 -4.591 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.350 -8.748 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.514 -10.054 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.213 -10.688 -2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.878 -11.892 -5.044 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.146 -11.959 -3.796 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.318 -10.854 -5.180 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.376 -9.942 -5.194 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.756 -8.828 -5.336 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.544 -8.585 -4.055 1.00 0.00 H new ATOM 551 N CYS A 39 -5.821 -7.038 -2.061 1.00 0.00 N ATOM 552 CA CYS A 39 -6.880 -6.528 -1.198 1.00 0.00 C ATOM 553 C CYS A 39 -7.988 -5.880 -2.022 1.00 0.00 C ATOM 554 O CYS A 39 -9.141 -6.306 -1.973 1.00 0.00 O ATOM 555 CB CYS A 39 -6.311 -5.516 -0.202 1.00 0.00 C ATOM 556 SG CYS A 39 -5.457 -6.270 1.220 1.00 0.00 S ATOM 0 H CYS A 39 -4.931 -6.548 -1.970 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.304 -7.369 -0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.614 -4.861 -0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.123 -4.889 0.166 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.009 -5.334 2.003 1.00 0.00 H new ATOM 561 N GLU A 40 -7.629 -4.847 -2.779 1.00 0.00 N ATOM 562 CA GLU A 40 -8.594 -4.140 -3.613 1.00 0.00 C ATOM 563 C GLU A 40 -9.429 -5.122 -4.430 1.00 0.00 C ATOM 564 O GLU A 40 -10.643 -4.964 -4.558 1.00 0.00 O ATOM 565 CB GLU A 40 -7.876 -3.164 -4.547 1.00 0.00 C ATOM 566 CG GLU A 40 -8.813 -2.397 -5.464 1.00 0.00 C ATOM 567 CD GLU A 40 -10.074 -1.938 -4.757 1.00 0.00 C ATOM 568 OE1 GLU A 40 -9.978 -1.518 -3.585 1.00 0.00 O ATOM 569 OE2 GLU A 40 -11.156 -1.998 -5.377 1.00 0.00 O ATOM 0 H GLU A 40 -6.678 -4.482 -2.832 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.261 -3.580 -2.957 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.306 -2.454 -3.948 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.159 -3.716 -5.154 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.291 -1.530 -5.868 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.084 -3.028 -6.310 1.00 0.00 H new ATOM 576 N ARG A 41 -8.769 -6.135 -4.982 1.00 0.00 N ATOM 577 CA ARG A 41 -9.449 -7.141 -5.788 1.00 0.00 C ATOM 578 C ARG A 41 -10.231 -8.109 -4.904 1.00 0.00 C ATOM 579 O ARG A 41 -11.114 -8.823 -5.379 1.00 0.00 O ATOM 580 CB ARG A 41 -8.438 -7.914 -6.637 1.00 0.00 C ATOM 581 CG ARG A 41 -7.623 -8.924 -5.846 1.00 0.00 C ATOM 582 CD ARG A 41 -6.759 -9.780 -6.758 1.00 0.00 C ATOM 583 NE ARG A 41 -6.565 -11.126 -6.224 1.00 0.00 N ATOM 584 CZ ARG A 41 -7.371 -12.147 -6.494 1.00 0.00 C ATOM 585 NH1 ARG A 41 -8.420 -11.976 -7.288 1.00 0.00 N ATOM 586 NH2 ARG A 41 -7.129 -13.341 -5.971 1.00 0.00 N ATOM 0 H ARG A 41 -7.764 -6.280 -4.886 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.151 -6.629 -6.446 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.969 -8.433 -7.435 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.760 -7.206 -7.113 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.990 -8.401 -5.129 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.293 -9.564 -5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.223 -9.844 -7.742 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.789 -9.301 -6.894 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.767 -11.291 -5.610 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.609 -11.059 -7.693 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.037 -12.762 -7.494 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.323 -13.477 -5.360 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.749 -14.124 -6.179 1.00 0.00 H new ATOM 600 N SER A 42 -9.900 -8.126 -3.617 1.00 0.00 N ATOM 601 CA SER A 42 -10.568 -9.008 -2.668 1.00 0.00 C ATOM 602 C SER A 42 -12.000 -8.547 -2.412 1.00 0.00 C ATOM 603 O SER A 42 -12.264 -7.352 -2.284 1.00 0.00 O ATOM 604 CB SER A 42 -9.792 -9.055 -1.350 1.00 0.00 C ATOM 605 OG SER A 42 -10.040 -10.266 -0.656 1.00 0.00 O ATOM 0 H SER A 42 -9.173 -7.539 -3.208 1.00 0.00 H new ATOM 0 HA SER A 42 -10.599 -10.008 -3.100 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.725 -8.958 -1.549 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.078 -8.209 -0.725 1.00 0.00 H new ATOM 0 HG SER A 42 -9.532 -10.273 0.182 1.00 0.00 H new ATOM 611 N GLN A 43 -12.919 -9.504 -2.340 1.00 0.00 N ATOM 612 CA GLN A 43 -14.324 -9.197 -2.101 1.00 0.00 C ATOM 613 C GLN A 43 -14.481 -8.263 -0.905 1.00 0.00 C ATOM 614 O GLN A 43 -15.513 -7.612 -0.746 1.00 0.00 O ATOM 615 CB GLN A 43 -15.117 -10.483 -1.866 1.00 0.00 C ATOM 616 CG GLN A 43 -15.564 -11.166 -3.149 1.00 0.00 C ATOM 617 CD GLN A 43 -14.433 -11.336 -4.143 1.00 0.00 C ATOM 618 OE1 GLN A 43 -14.364 -10.441 -5.121 1.00 0.00 O flip ATOM 619 NE2 GLN A 43 -13.629 -12.263 -4.034 1.00 0.00 N flip ATOM 0 H GLN A 43 -12.716 -10.498 -2.444 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.715 -8.695 -2.986 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.505 -11.177 -1.289 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -15.995 -10.253 -1.262 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.982 -12.144 -2.909 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -16.362 -10.582 -3.608 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.719 -12.929 -3.266 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.873 -12.365 -4.711 1.00 0.00 H new ATOM 628 N GLU A 44 -13.451 -8.204 -0.067 1.00 0.00 N ATOM 629 CA GLU A 44 -13.476 -7.351 1.115 1.00 0.00 C ATOM 630 C GLU A 44 -13.394 -5.878 0.725 1.00 0.00 C ATOM 631 O GLU A 44 -14.085 -5.034 1.295 1.00 0.00 O ATOM 632 CB GLU A 44 -12.320 -7.707 2.053 1.00 0.00 C ATOM 633 CG GLU A 44 -12.382 -6.993 3.393 1.00 0.00 C ATOM 634 CD GLU A 44 -13.544 -7.458 4.249 1.00 0.00 C ATOM 635 OE1 GLU A 44 -13.907 -8.650 4.158 1.00 0.00 O ATOM 636 OE2 GLU A 44 -14.090 -6.632 5.009 1.00 0.00 O ATOM 0 H GLU A 44 -12.589 -8.737 -0.185 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.420 -7.520 1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.320 -8.784 2.224 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.377 -7.462 1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.449 -7.159 3.932 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.466 -5.919 3.225 1.00 0.00 H new ATOM 643 N HIS A 45 -12.543 -5.577 -0.251 1.00 0.00 N ATOM 644 CA HIS A 45 -12.370 -4.207 -0.718 1.00 0.00 C ATOM 645 C HIS A 45 -12.765 -4.079 -2.186 1.00 0.00 C ATOM 646 O HIS A 45 -12.394 -3.116 -2.858 1.00 0.00 O ATOM 647 CB HIS A 45 -10.920 -3.760 -0.528 1.00 0.00 C ATOM 648 CG HIS A 45 -10.556 -3.500 0.902 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.986 -2.390 1.598 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.799 -4.215 1.766 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.508 -2.433 2.829 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.785 -3.530 2.957 1.00 0.00 N ATOM 0 H HIS A 45 -11.963 -6.264 -0.733 1.00 0.00 H new ATOM 0 HA HIS A 45 -13.022 -3.563 -0.127 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.257 -4.526 -0.930 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.749 -2.854 -1.109 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.299 -5.150 1.558 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.680 -1.696 3.600 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -9.295 -3.822 3.803 1.00 0.00 H new ATOM 660 N ARG A 46 -13.519 -5.057 -2.678 1.00 0.00 N ATOM 661 CA ARG A 46 -13.963 -5.054 -4.067 1.00 0.00 C ATOM 662 C ARG A 46 -14.918 -3.894 -4.330 1.00 0.00 C ATOM 663 O ARG A 46 -15.749 -3.557 -3.488 1.00 0.00 O ATOM 664 CB ARG A 46 -14.646 -6.380 -4.408 1.00 0.00 C ATOM 665 CG ARG A 46 -16.025 -6.532 -3.787 1.00 0.00 C ATOM 666 CD ARG A 46 -16.886 -7.508 -4.574 1.00 0.00 C ATOM 667 NE ARG A 46 -18.158 -7.775 -3.908 1.00 0.00 N ATOM 668 CZ ARG A 46 -19.137 -8.488 -4.453 1.00 0.00 C ATOM 669 NH1 ARG A 46 -18.992 -9.001 -5.667 1.00 0.00 N ATOM 670 NH2 ARG A 46 -20.266 -8.688 -3.784 1.00 0.00 N ATOM 0 H ARG A 46 -13.835 -5.861 -2.136 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.086 -4.930 -4.703 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.733 -6.466 -5.491 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -14.013 -7.202 -4.073 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.926 -6.880 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -16.517 -5.560 -3.749 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -17.075 -7.104 -5.569 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.343 -8.444 -4.708 1.00 0.00 H new ATOM 0 HE ARG A 46 -18.302 -7.393 -2.973 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -18.127 -8.849 -6.185 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -19.746 -9.548 -6.083 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -20.382 -8.294 -2.850 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -21.017 -9.236 -4.204 1.00 0.00 H new ATOM 684 N GLY A 47 -14.793 -3.286 -5.506 1.00 0.00 N ATOM 685 CA GLY A 47 -15.651 -2.170 -5.860 1.00 0.00 C ATOM 686 C GLY A 47 -15.434 -0.966 -4.965 1.00 0.00 C ATOM 687 O GLY A 47 -16.294 -0.090 -4.872 1.00 0.00 O ATOM 0 H GLY A 47 -14.113 -3.546 -6.220 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.465 -1.887 -6.896 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.693 -2.483 -5.797 1.00 0.00 H new ATOM 691 N HIS A 48 -14.282 -0.923 -4.303 1.00 0.00 N ATOM 692 CA HIS A 48 -13.956 0.183 -3.409 1.00 0.00 C ATOM 693 C HIS A 48 -13.064 1.203 -4.111 1.00 0.00 C ATOM 694 O HIS A 48 -12.098 0.840 -4.784 1.00 0.00 O ATOM 695 CB HIS A 48 -13.261 -0.339 -2.151 1.00 0.00 C ATOM 696 CG HIS A 48 -14.160 -1.134 -1.256 1.00 0.00 C ATOM 697 ND1 HIS A 48 -15.375 -1.686 -1.486 1.00 0.00 N flip ATOM 698 CD2 HIS A 48 -13.843 -1.441 0.050 1.00 0.00 C flip ATOM 699 CE1 HIS A 48 -15.765 -2.310 -0.326 1.00 0.00 C flip ATOM 700 NE2 HIS A 48 -14.822 -2.148 0.585 1.00 0.00 N flip ATOM 0 H HIS A 48 -13.560 -1.640 -4.368 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.886 0.675 -3.124 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.414 -0.959 -2.445 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.859 0.505 -1.591 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -15.902 -1.646 -2.358 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -12.935 -1.149 0.557 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -16.692 -2.846 -0.182 1.00 0.00 H new ATOM 708 N HIS A 49 -13.395 2.480 -3.950 1.00 0.00 N ATOM 709 CA HIS A 49 -12.625 3.553 -4.569 1.00 0.00 C ATOM 710 C HIS A 49 -11.228 3.640 -3.960 1.00 0.00 C ATOM 711 O HIS A 49 -11.075 3.848 -2.756 1.00 0.00 O ATOM 712 CB HIS A 49 -13.349 4.890 -4.405 1.00 0.00 C ATOM 713 CG HIS A 49 -14.631 4.975 -5.174 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.834 5.320 -4.595 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.894 4.758 -6.484 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.782 5.310 -5.515 1.00 0.00 C ATOM 717 NE2 HIS A 49 -16.238 4.973 -6.670 1.00 0.00 N ATOM 0 H HIS A 49 -14.191 2.797 -3.396 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.527 3.330 -5.631 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.558 5.054 -3.348 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.687 5.694 -4.727 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -14.180 4.470 -7.242 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.825 5.539 -5.350 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -16.735 4.886 -7.556 1.00 0.00 H new ATOM 726 N THR A 50 -10.211 3.478 -4.800 1.00 0.00 N ATOM 727 CA THR A 50 -8.827 3.535 -4.345 1.00 0.00 C ATOM 728 C THR A 50 -8.018 4.530 -5.170 1.00 0.00 C ATOM 729 O THR A 50 -8.256 4.698 -6.367 1.00 0.00 O ATOM 730 CB THR A 50 -8.152 2.153 -4.422 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.072 1.722 -5.785 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.925 1.128 -3.605 1.00 0.00 C ATOM 0 H THR A 50 -10.319 3.306 -5.800 1.00 0.00 H new ATOM 0 HA THR A 50 -8.850 3.862 -3.305 1.00 0.00 H new ATOM 0 HB THR A 50 -7.147 2.240 -4.010 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.640 0.843 -5.825 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.430 0.159 -3.674 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.959 1.445 -2.563 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.940 1.045 -3.992 1.00 0.00 H new ATOM 740 N PHE A 51 -7.060 5.186 -4.524 1.00 0.00 N ATOM 741 CA PHE A 51 -6.215 6.165 -5.199 1.00 0.00 C ATOM 742 C PHE A 51 -4.743 5.930 -4.873 1.00 0.00 C ATOM 743 O PHE A 51 -4.383 5.533 -3.764 1.00 0.00 O ATOM 744 CB PHE A 51 -6.619 7.584 -4.794 1.00 0.00 C ATOM 745 CG PHE A 51 -8.077 7.876 -5.005 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.037 7.308 -4.183 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.488 8.718 -6.025 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.379 7.575 -4.374 1.00 0.00 C ATOM 749 CE2 PHE A 51 -9.829 8.989 -6.221 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.776 8.416 -5.395 1.00 0.00 C ATOM 0 H PHE A 51 -6.849 5.058 -3.534 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.354 6.048 -6.274 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.375 7.737 -3.743 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.027 8.299 -5.366 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.733 6.649 -3.384 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -7.752 9.168 -6.675 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.117 7.126 -3.725 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.136 9.648 -7.019 1.00 0.00 H new ATOM 0 HZ PHE A 51 -11.825 8.625 -5.547 1.00 0.00 H new ATOM 760 N PRO A 52 -3.872 6.179 -5.861 1.00 0.00 N ATOM 761 CA PRO A 52 -2.425 6.002 -5.704 1.00 0.00 C ATOM 762 C PRO A 52 -1.812 7.038 -4.769 1.00 0.00 C ATOM 763 O PRO A 52 -1.226 8.024 -5.217 1.00 0.00 O ATOM 764 CB PRO A 52 -1.889 6.181 -7.126 1.00 0.00 C ATOM 765 CG PRO A 52 -2.905 7.030 -7.810 1.00 0.00 C ATOM 766 CD PRO A 52 -4.231 6.654 -7.208 1.00 0.00 C ATOM 0 HA PRO A 52 -2.179 5.038 -5.259 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.910 6.660 -7.123 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.772 5.221 -7.629 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.694 8.089 -7.660 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.901 6.854 -8.886 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.909 7.506 -7.166 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.730 5.878 -7.788 1.00 0.00 H new