USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -2.53 X(o=-2.5,f=-2.2) USER MOD Single : A 43 THR OG1 : rot 36:sc=0.000709 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -1.8 X(o=-1.8,f=-2.1) USER MOD Single : A 55 GLN : amide:sc= -3.17! C(o=-3.2!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.361 1.880 -1.889 1.00 0.36 N ATOM 149 CA PHE A 11 -3.860 2.902 -2.862 1.00 0.37 C ATOM 150 C PHE A 11 -4.519 4.268 -2.619 1.00 0.37 C ATOM 151 O PHE A 11 -3.902 5.292 -2.808 1.00 0.43 O ATOM 152 CB PHE A 11 -4.242 2.367 -4.248 1.00 0.41 C ATOM 153 CG PHE A 11 -3.341 2.976 -5.298 1.00 0.37 C ATOM 154 CD1 PHE A 11 -3.445 4.338 -5.612 1.00 0.44 C ATOM 155 CD2 PHE A 11 -2.399 2.179 -5.958 1.00 0.40 C ATOM 156 CE1 PHE A 11 -2.609 4.898 -6.583 1.00 0.48 C ATOM 157 CE2 PHE A 11 -1.564 2.741 -6.929 1.00 0.43 C ATOM 158 CZ PHE A 11 -1.668 4.101 -7.241 1.00 0.45 C ATOM 0 HA PHE A 11 -2.785 3.053 -2.761 1.00 0.37 H new ATOM 0 HB2 PHE A 11 -4.154 1.281 -4.266 1.00 0.41 H new ATOM 0 HB3 PHE A 11 -5.283 2.606 -4.466 1.00 0.41 H new ATOM 0 HD1 PHE A 11 -4.171 4.955 -5.104 1.00 0.44 H new ATOM 0 HD2 PHE A 11 -2.317 1.129 -5.717 1.00 0.40 H new ATOM 0 HE1 PHE A 11 -2.690 5.947 -6.825 1.00 0.48 H new ATOM 0 HE2 PHE A 11 -0.838 2.125 -7.439 1.00 0.43 H new ATOM 0 HZ PHE A 11 -1.022 4.535 -7.990 1.00 0.45 H new ATOM 168 N ASP A 12 -5.764 4.293 -2.210 1.00 0.38 N ATOM 169 CA ASP A 12 -6.449 5.604 -1.969 1.00 0.42 C ATOM 170 C ASP A 12 -5.812 6.345 -0.784 1.00 0.40 C ATOM 171 O ASP A 12 -5.327 7.455 -0.928 1.00 0.42 O ATOM 172 CB ASP A 12 -7.908 5.248 -1.660 1.00 0.49 C ATOM 173 CG ASP A 12 -8.708 5.177 -2.964 1.00 0.73 C ATOM 174 OD1 ASP A 12 -9.063 6.226 -3.476 1.00 1.19 O ATOM 175 OD2 ASP A 12 -8.952 4.077 -3.427 1.00 0.97 O ATOM 0 H ASP A 12 -6.335 3.466 -2.033 1.00 0.38 H new ATOM 0 HA ASP A 12 -6.364 6.266 -2.831 1.00 0.42 H new ATOM 0 HB2 ASP A 12 -7.957 4.292 -1.139 1.00 0.49 H new ATOM 0 HB3 ASP A 12 -8.342 5.995 -0.996 1.00 0.49 H new ATOM 180 N PHE A 13 -5.812 5.746 0.384 1.00 0.40 N ATOM 181 CA PHE A 13 -5.212 6.425 1.578 1.00 0.42 C ATOM 182 C PHE A 13 -3.688 6.553 1.427 1.00 0.38 C ATOM 183 O PHE A 13 -3.090 7.489 1.929 1.00 0.41 O ATOM 184 CB PHE A 13 -5.615 5.553 2.787 1.00 0.46 C ATOM 185 CG PHE A 13 -4.425 4.826 3.384 1.00 0.43 C ATOM 186 CD1 PHE A 13 -3.574 5.485 4.285 1.00 0.49 C ATOM 187 CD2 PHE A 13 -4.190 3.486 3.057 1.00 0.43 C ATOM 188 CE1 PHE A 13 -2.495 4.801 4.854 1.00 0.52 C ATOM 189 CE2 PHE A 13 -3.108 2.806 3.624 1.00 0.46 C ATOM 190 CZ PHE A 13 -2.263 3.462 4.524 1.00 0.49 C ATOM 0 H PHE A 13 -6.200 4.820 0.562 1.00 0.40 H new ATOM 0 HA PHE A 13 -5.573 7.446 1.700 1.00 0.42 H new ATOM 0 HB2 PHE A 13 -6.076 6.181 3.549 1.00 0.46 H new ATOM 0 HB3 PHE A 13 -6.365 4.826 2.476 1.00 0.46 H new ATOM 0 HD1 PHE A 13 -3.752 6.520 4.539 1.00 0.49 H new ATOM 0 HD2 PHE A 13 -4.845 2.976 2.366 1.00 0.43 H new ATOM 0 HE1 PHE A 13 -1.841 5.307 5.548 1.00 0.52 H new ATOM 0 HE2 PHE A 13 -2.925 1.773 3.367 1.00 0.46 H new ATOM 0 HZ PHE A 13 -1.430 2.934 4.965 1.00 0.49 H new ATOM 200 N LEU A 14 -3.051 5.639 0.737 1.00 0.34 N ATOM 201 CA LEU A 14 -1.574 5.753 0.572 1.00 0.31 C ATOM 202 C LEU A 14 -1.237 6.703 -0.578 1.00 0.31 C ATOM 203 O LEU A 14 -0.250 7.385 -0.522 1.00 0.33 O ATOM 204 CB LEU A 14 -1.053 4.344 0.270 1.00 0.29 C ATOM 205 CG LEU A 14 0.220 4.052 1.092 1.00 0.31 C ATOM 206 CD1 LEU A 14 0.978 5.343 1.422 1.00 0.35 C ATOM 207 CD2 LEU A 14 -0.183 3.356 2.392 1.00 0.41 C ATOM 0 H LEU A 14 -3.484 4.832 0.288 1.00 0.34 H new ATOM 0 HA LEU A 14 -1.111 6.156 1.473 1.00 0.31 H new ATOM 0 HB2 LEU A 14 -1.822 3.607 0.504 1.00 0.29 H new ATOM 0 HB3 LEU A 14 -0.836 4.250 -0.794 1.00 0.29 H new ATOM 0 HG LEU A 14 0.878 3.414 0.502 1.00 0.31 H new ATOM 0 HD11 LEU A 14 1.870 5.103 2.002 1.00 0.35 H new ATOM 0 HD12 LEU A 14 1.269 5.840 0.497 1.00 0.35 H new ATOM 0 HD13 LEU A 14 0.335 6.004 2.003 1.00 0.35 H new ATOM 0 HD21 LEU A 14 0.708 3.144 2.983 1.00 0.41 H new ATOM 0 HD22 LEU A 14 -0.849 4.005 2.961 1.00 0.41 H new ATOM 0 HD23 LEU A 14 -0.696 2.422 2.161 1.00 0.41 H new ATOM 219 N ALA A 15 -2.040 6.761 -1.617 1.00 0.34 N ATOM 220 CA ALA A 15 -1.724 7.693 -2.753 1.00 0.36 C ATOM 221 C ALA A 15 -1.357 9.075 -2.198 1.00 0.36 C ATOM 222 O ALA A 15 -0.320 9.632 -2.521 1.00 0.36 O ATOM 223 CB ALA A 15 -3.003 7.770 -3.592 1.00 0.42 C ATOM 0 H ALA A 15 -2.891 6.211 -1.728 1.00 0.34 H new ATOM 0 HA ALA A 15 -0.880 7.346 -3.350 1.00 0.36 H new ATOM 0 HB1 ALA A 15 -2.842 8.435 -4.440 1.00 0.42 H new ATOM 0 HB2 ALA A 15 -3.260 6.775 -3.955 1.00 0.42 H new ATOM 0 HB3 ALA A 15 -3.818 8.154 -2.979 1.00 0.42 H new ATOM 229 N ARG A 16 -2.191 9.615 -1.342 1.00 0.40 N ATOM 230 CA ARG A 16 -1.891 10.952 -0.731 1.00 0.43 C ATOM 231 C ARG A 16 -0.659 10.858 0.188 1.00 0.40 C ATOM 232 O ARG A 16 0.167 11.753 0.215 1.00 0.44 O ATOM 233 CB ARG A 16 -3.142 11.357 0.078 1.00 0.49 C ATOM 234 CG ARG A 16 -3.695 10.167 0.882 1.00 0.49 C ATOM 235 CD ARG A 16 -3.630 10.466 2.384 1.00 0.61 C ATOM 236 NE ARG A 16 -4.627 11.553 2.621 1.00 0.87 N ATOM 237 CZ ARG A 16 -4.640 12.190 3.764 1.00 1.44 C ATOM 238 NH1 ARG A 16 -3.870 13.235 3.940 1.00 2.09 N ATOM 239 NH2 ARG A 16 -5.424 11.779 4.729 1.00 2.06 N ATOM 0 H ARG A 16 -3.067 9.189 -1.039 1.00 0.40 H new ATOM 0 HA ARG A 16 -1.665 11.693 -1.498 1.00 0.43 H new ATOM 0 HB2 ARG A 16 -2.891 12.172 0.757 1.00 0.49 H new ATOM 0 HB3 ARG A 16 -3.911 11.730 -0.599 1.00 0.49 H new ATOM 0 HG2 ARG A 16 -4.725 9.968 0.588 1.00 0.49 H new ATOM 0 HG3 ARG A 16 -3.120 9.269 0.658 1.00 0.49 H new ATOM 0 HD2 ARG A 16 -3.870 9.579 2.971 1.00 0.61 H new ATOM 0 HD3 ARG A 16 -2.629 10.781 2.678 1.00 0.61 H new ATOM 0 HE ARG A 16 -5.297 11.799 1.892 1.00 0.87 H new ATOM 0 HH11 ARG A 16 -3.260 13.552 3.186 1.00 2.09 H new ATOM 0 HH12 ARG A 16 -3.880 13.732 4.831 1.00 2.09 H new ATOM 0 HH21 ARG A 16 -6.022 10.965 4.588 1.00 2.06 H new ATOM 0 HH22 ARG A 16 -5.437 12.273 5.621 1.00 2.06 H new ATOM 253 N SER A 17 -0.526 9.784 0.935 1.00 0.37 N ATOM 254 CA SER A 17 0.656 9.638 1.848 1.00 0.37 C ATOM 255 C SER A 17 1.928 9.259 1.063 1.00 0.35 C ATOM 256 O SER A 17 3.025 9.562 1.484 1.00 0.44 O ATOM 257 CB SER A 17 0.274 8.519 2.819 1.00 0.39 C ATOM 258 OG SER A 17 0.767 8.831 4.113 1.00 1.01 O ATOM 0 H SER A 17 -1.183 9.004 0.952 1.00 0.37 H new ATOM 0 HA SER A 17 0.882 10.573 2.361 1.00 0.37 H new ATOM 0 HB2 SER A 17 -0.809 8.402 2.849 1.00 0.39 H new ATOM 0 HB3 SER A 17 0.688 7.570 2.479 1.00 0.39 H new ATOM 0 HG SER A 17 0.522 8.116 4.737 1.00 1.01 H new ATOM 264 N PHE A 18 1.789 8.599 -0.065 1.00 0.29 N ATOM 265 CA PHE A 18 2.984 8.195 -0.876 1.00 0.28 C ATOM 266 C PHE A 18 3.799 9.437 -1.255 1.00 0.30 C ATOM 267 O PHE A 18 4.997 9.491 -1.049 1.00 0.33 O ATOM 268 CB PHE A 18 2.425 7.535 -2.143 1.00 0.29 C ATOM 269 CG PHE A 18 2.515 6.030 -2.026 1.00 0.27 C ATOM 270 CD1 PHE A 18 3.763 5.393 -2.022 1.00 0.29 C ATOM 271 CD2 PHE A 18 1.347 5.271 -1.920 1.00 0.30 C ATOM 272 CE1 PHE A 18 3.836 3.998 -1.910 1.00 0.30 C ATOM 273 CE2 PHE A 18 1.422 3.881 -1.810 1.00 0.32 C ATOM 274 CZ PHE A 18 2.662 3.244 -1.805 1.00 0.31 C ATOM 0 H PHE A 18 0.891 8.321 -0.461 1.00 0.29 H new ATOM 0 HA PHE A 18 3.638 7.521 -0.323 1.00 0.28 H new ATOM 0 HB2 PHE A 18 1.388 7.835 -2.292 1.00 0.29 H new ATOM 0 HB3 PHE A 18 2.983 7.874 -3.016 1.00 0.29 H new ATOM 0 HD1 PHE A 18 4.668 5.977 -2.105 1.00 0.29 H new ATOM 0 HD2 PHE A 18 0.384 5.760 -1.923 1.00 0.30 H new ATOM 0 HE1 PHE A 18 4.797 3.506 -1.905 1.00 0.30 H new ATOM 0 HE2 PHE A 18 0.517 3.298 -1.729 1.00 0.32 H new ATOM 0 HZ PHE A 18 2.716 2.169 -1.720 1.00 0.31 H new ATOM 284 N ALA A 19 3.144 10.436 -1.805 1.00 0.33 N ATOM 285 CA ALA A 19 3.864 11.688 -2.197 1.00 0.36 C ATOM 286 C ALA A 19 4.383 12.413 -0.948 1.00 0.37 C ATOM 287 O ALA A 19 5.452 12.994 -0.962 1.00 0.40 O ATOM 288 CB ALA A 19 2.820 12.545 -2.918 1.00 0.41 C ATOM 0 H ALA A 19 2.142 10.436 -1.998 1.00 0.33 H new ATOM 0 HA ALA A 19 4.727 11.483 -2.830 1.00 0.36 H new ATOM 0 HB1 ALA A 19 3.276 13.483 -3.236 1.00 0.41 H new ATOM 0 HB2 ALA A 19 2.448 12.008 -3.791 1.00 0.41 H new ATOM 0 HB3 ALA A 19 1.992 12.755 -2.241 1.00 0.41 H new ATOM 294 N ARG A 20 3.636 12.378 0.134 1.00 0.37 N ATOM 295 CA ARG A 20 4.092 13.059 1.388 1.00 0.40 C ATOM 296 C ARG A 20 5.300 12.323 1.982 1.00 0.37 C ATOM 297 O ARG A 20 6.244 12.937 2.444 1.00 0.39 O ATOM 298 CB ARG A 20 2.900 12.993 2.346 1.00 0.46 C ATOM 299 CG ARG A 20 2.985 14.160 3.332 1.00 0.56 C ATOM 300 CD ARG A 20 1.616 14.389 3.981 1.00 0.85 C ATOM 301 NE ARG A 20 1.681 13.681 5.292 1.00 1.24 N ATOM 302 CZ ARG A 20 0.759 12.812 5.610 1.00 1.81 C ATOM 303 NH1 ARG A 20 0.891 11.563 5.252 1.00 2.34 N ATOM 304 NH2 ARG A 20 -0.290 13.194 6.288 1.00 2.44 N ATOM 0 H ARG A 20 2.733 11.908 0.201 1.00 0.37 H new ATOM 0 HA ARG A 20 4.403 14.087 1.203 1.00 0.40 H new ATOM 0 HB2 ARG A 20 1.965 13.040 1.787 1.00 0.46 H new ATOM 0 HB3 ARG A 20 2.902 12.045 2.884 1.00 0.46 H new ATOM 0 HG2 ARG A 20 3.730 13.948 4.098 1.00 0.56 H new ATOM 0 HG3 ARG A 20 3.308 15.063 2.814 1.00 0.56 H new ATOM 0 HD2 ARG A 20 1.418 15.452 4.117 1.00 0.85 H new ATOM 0 HD3 ARG A 20 0.814 13.992 3.359 1.00 0.85 H new ATOM 0 HE ARG A 20 2.445 13.875 5.940 1.00 1.24 H new ATOM 0 HH11 ARG A 20 1.713 11.268 4.725 1.00 2.34 H new ATOM 0 HH12 ARG A 20 0.172 10.883 5.499 1.00 2.34 H new ATOM 0 HH21 ARG A 20 -0.388 14.170 6.568 1.00 2.44 H new ATOM 0 HH22 ARG A 20 -1.011 12.517 6.537 1.00 2.44 H new ATOM 318 N MET A 21 5.279 11.010 1.959 1.00 0.38 N ATOM 319 CA MET A 21 6.426 10.216 2.504 1.00 0.38 C ATOM 320 C MET A 21 7.694 10.481 1.677 1.00 0.36 C ATOM 321 O MET A 21 8.799 10.320 2.156 1.00 0.42 O ATOM 322 CB MET A 21 5.995 8.753 2.374 1.00 0.44 C ATOM 323 CG MET A 21 4.918 8.437 3.417 1.00 0.50 C ATOM 324 SD MET A 21 5.557 7.226 4.600 1.00 0.71 S ATOM 325 CE MET A 21 4.231 7.378 5.822 1.00 1.13 C ATOM 0 H MET A 21 4.512 10.452 1.584 1.00 0.38 H new ATOM 0 HA MET A 21 6.658 10.481 3.536 1.00 0.38 H new ATOM 0 HB2 MET A 21 5.610 8.565 1.372 1.00 0.44 H new ATOM 0 HB3 MET A 21 6.854 8.097 2.514 1.00 0.44 H new ATOM 0 HG2 MET A 21 4.623 9.348 3.937 1.00 0.50 H new ATOM 0 HG3 MET A 21 4.026 8.046 2.927 1.00 0.50 H new ATOM 0 HE1 MET A 21 4.426 6.704 6.656 1.00 1.13 H new ATOM 0 HE2 MET A 21 4.188 8.404 6.187 1.00 1.13 H new ATOM 0 HE3 MET A 21 3.279 7.117 5.360 1.00 1.13 H new ATOM 335 N HIS A 22 7.533 10.895 0.439 1.00 0.36 N ATOM 336 CA HIS A 22 8.714 11.188 -0.430 1.00 0.40 C ATOM 337 C HIS A 22 9.571 12.299 0.194 1.00 0.43 C ATOM 338 O HIS A 22 10.786 12.221 0.207 1.00 0.55 O ATOM 339 CB HIS A 22 8.113 11.652 -1.761 1.00 0.46 C ATOM 340 CG HIS A 22 9.090 11.406 -2.878 1.00 0.56 C ATOM 341 ND1 HIS A 22 8.970 10.328 -3.740 1.00 0.65 N ATOM 342 CD2 HIS A 22 10.198 12.099 -3.294 1.00 0.74 C ATOM 343 CE1 HIS A 22 9.981 10.404 -4.625 1.00 0.79 C ATOM 344 NE2 HIS A 22 10.760 11.465 -4.399 1.00 0.84 N ATOM 0 H HIS A 22 6.627 11.042 -0.006 1.00 0.36 H new ATOM 0 HA HIS A 22 9.365 10.322 -0.554 1.00 0.40 H new ATOM 0 HB2 HIS A 22 7.183 11.118 -1.956 1.00 0.46 H new ATOM 0 HB3 HIS A 22 7.867 12.713 -1.709 1.00 0.46 H new ATOM 0 HD2 HIS A 22 10.577 13.000 -2.834 1.00 0.74 H new ATOM 0 HE1 HIS A 22 10.143 9.693 -5.422 1.00 0.79 H new ATOM 0 HE2 HIS A 22 11.588 11.749 -4.923 1.00 0.84 H new ATOM 352 N ALA A 23 8.944 13.324 0.716 1.00 0.43 N ATOM 353 CA ALA A 23 9.711 14.442 1.348 1.00 0.53 C ATOM 354 C ALA A 23 10.075 14.093 2.800 1.00 0.51 C ATOM 355 O ALA A 23 11.084 14.537 3.315 1.00 0.66 O ATOM 356 CB ALA A 23 8.768 15.646 1.310 1.00 0.61 C ATOM 0 H ALA A 23 7.930 13.435 0.732 1.00 0.43 H new ATOM 0 HA ALA A 23 10.647 14.639 0.826 1.00 0.53 H new ATOM 0 HB1 ALA A 23 9.261 16.509 1.758 1.00 0.61 H new ATOM 0 HB2 ALA A 23 8.509 15.872 0.276 1.00 0.61 H new ATOM 0 HB3 ALA A 23 7.861 15.416 1.869 1.00 0.61 H new ATOM 362 N GLU A 24 9.260 13.304 3.462 1.00 0.44 N ATOM 363 CA GLU A 24 9.555 12.929 4.883 1.00 0.48 C ATOM 364 C GLU A 24 10.707 11.916 4.959 1.00 0.47 C ATOM 365 O GLU A 24 11.414 11.850 5.947 1.00 0.56 O ATOM 366 CB GLU A 24 8.262 12.291 5.399 1.00 0.51 C ATOM 367 CG GLU A 24 7.212 13.375 5.661 1.00 0.56 C ATOM 368 CD GLU A 24 5.961 12.738 6.272 1.00 0.71 C ATOM 369 OE1 GLU A 24 5.139 12.246 5.514 1.00 0.85 O ATOM 370 OE2 GLU A 24 5.846 12.750 7.487 1.00 1.03 O ATOM 0 H GLU A 24 8.403 12.904 3.079 1.00 0.44 H new ATOM 0 HA GLU A 24 9.860 13.794 5.471 1.00 0.48 H new ATOM 0 HB2 GLU A 24 7.884 11.575 4.669 1.00 0.51 H new ATOM 0 HB3 GLU A 24 8.461 11.736 6.316 1.00 0.51 H new ATOM 0 HG2 GLU A 24 7.615 14.131 6.336 1.00 0.56 H new ATOM 0 HG3 GLU A 24 6.957 13.882 4.730 1.00 0.56 H new ATOM 649 N THR A 43 5.643 5.286 -14.895 1.00 0.34 N ATOM 650 CA THR A 43 6.231 6.653 -14.741 1.00 0.33 C ATOM 651 C THR A 43 6.314 7.010 -13.248 1.00 0.29 C ATOM 652 O THR A 43 7.333 7.485 -12.766 1.00 0.29 O ATOM 653 CB THR A 43 5.254 7.581 -15.481 1.00 0.39 C ATOM 654 OG1 THR A 43 5.466 7.467 -16.883 1.00 0.57 O ATOM 655 CG2 THR A 43 5.470 9.033 -15.048 1.00 0.37 C ATOM 0 HA THR A 43 7.241 6.734 -15.142 1.00 0.33 H new ATOM 0 HB THR A 43 4.233 7.289 -15.237 1.00 0.39 H new ATOM 0 HG1 THR A 43 5.687 6.539 -17.106 1.00 0.57 H new ATOM 0 HG21 THR A 43 4.772 9.679 -15.580 1.00 0.37 H new ATOM 0 HG22 THR A 43 5.301 9.122 -13.975 1.00 0.37 H new ATOM 0 HG23 THR A 43 6.492 9.334 -15.280 1.00 0.37 H new ATOM 663 N TRP A 44 5.249 6.774 -12.516 1.00 0.29 N ATOM 664 CA TRP A 44 5.246 7.085 -11.055 1.00 0.28 C ATOM 665 C TRP A 44 6.368 6.314 -10.346 1.00 0.25 C ATOM 666 O TRP A 44 7.153 6.894 -9.624 1.00 0.28 O ATOM 667 CB TRP A 44 3.861 6.645 -10.552 1.00 0.33 C ATOM 668 CG TRP A 44 3.902 6.407 -9.071 1.00 0.32 C ATOM 669 CD1 TRP A 44 4.178 5.218 -8.496 1.00 0.34 C ATOM 670 CD2 TRP A 44 3.671 7.347 -7.981 1.00 0.32 C ATOM 671 NE1 TRP A 44 4.132 5.362 -7.121 1.00 0.35 N ATOM 672 CE2 TRP A 44 3.822 6.656 -6.754 1.00 0.34 C ATOM 673 CE3 TRP A 44 3.348 8.716 -7.932 1.00 0.34 C ATOM 674 CZ2 TRP A 44 3.659 7.298 -5.526 1.00 0.37 C ATOM 675 CZ3 TRP A 44 3.183 9.366 -6.696 1.00 0.38 C ATOM 676 CH2 TRP A 44 3.339 8.657 -5.497 1.00 0.39 C ATOM 0 H TRP A 44 4.379 6.377 -12.873 1.00 0.29 H new ATOM 0 HA TRP A 44 5.424 8.142 -10.855 1.00 0.28 H new ATOM 0 HB2 TRP A 44 3.121 7.411 -10.785 1.00 0.33 H new ATOM 0 HB3 TRP A 44 3.551 5.735 -11.066 1.00 0.33 H new ATOM 0 HD1 TRP A 44 4.399 4.302 -9.024 1.00 0.34 H new ATOM 0 HE1 TRP A 44 4.306 4.605 -6.460 1.00 0.35 H new ATOM 0 HE3 TRP A 44 3.226 9.271 -8.850 1.00 0.34 H new ATOM 0 HZ2 TRP A 44 3.779 6.748 -4.604 1.00 0.37 H new ATOM 0 HZ3 TRP A 44 2.935 10.417 -6.670 1.00 0.38 H new ATOM 0 HH2 TRP A 44 3.212 9.162 -4.551 1.00 0.39 H new ATOM 687 N PHE A 45 6.450 5.016 -10.541 1.00 0.26 N ATOM 688 CA PHE A 45 7.525 4.237 -9.859 1.00 0.25 C ATOM 689 C PHE A 45 8.908 4.626 -10.381 1.00 0.23 C ATOM 690 O PHE A 45 9.880 4.413 -9.712 1.00 0.27 O ATOM 691 CB PHE A 45 7.251 2.751 -10.128 1.00 0.30 C ATOM 692 CG PHE A 45 7.812 1.907 -8.987 1.00 0.29 C ATOM 693 CD1 PHE A 45 8.531 2.506 -7.936 1.00 0.28 C ATOM 694 CD2 PHE A 45 7.602 0.522 -8.976 1.00 0.31 C ATOM 695 CE1 PHE A 45 9.032 1.725 -6.890 1.00 0.29 C ATOM 696 CE2 PHE A 45 8.100 -0.257 -7.923 1.00 0.32 C ATOM 697 CZ PHE A 45 8.815 0.345 -6.881 1.00 0.31 C ATOM 0 H PHE A 45 5.825 4.472 -11.136 1.00 0.26 H new ATOM 0 HA PHE A 45 7.518 4.448 -8.790 1.00 0.25 H new ATOM 0 HB2 PHE A 45 6.179 2.581 -10.225 1.00 0.30 H new ATOM 0 HB3 PHE A 45 7.708 2.453 -11.072 1.00 0.30 H new ATOM 0 HD1 PHE A 45 8.696 3.573 -7.937 1.00 0.28 H new ATOM 0 HD2 PHE A 45 7.055 0.054 -9.781 1.00 0.31 H new ATOM 0 HE1 PHE A 45 9.587 2.189 -6.088 1.00 0.29 H new ATOM 0 HE2 PHE A 45 7.932 -1.324 -7.915 1.00 0.32 H new ATOM 0 HZ PHE A 45 9.199 -0.257 -6.071 1.00 0.31 H new ATOM 707 N CYS A 46 9.023 5.203 -11.552 1.00 0.24 N ATOM 708 CA CYS A 46 10.384 5.599 -12.033 1.00 0.26 C ATOM 709 C CYS A 46 11.019 6.530 -10.987 1.00 0.24 C ATOM 710 O CYS A 46 12.069 6.241 -10.422 1.00 0.27 O ATOM 711 CB CYS A 46 10.158 6.334 -13.359 1.00 0.29 C ATOM 712 SG CYS A 46 11.678 6.289 -14.340 1.00 0.65 S ATOM 0 H CYS A 46 8.251 5.414 -12.185 1.00 0.24 H new ATOM 0 HA CYS A 46 11.051 4.749 -12.175 1.00 0.26 H new ATOM 0 HB2 CYS A 46 9.342 5.868 -13.911 1.00 0.29 H new ATOM 0 HB3 CYS A 46 9.865 7.367 -13.169 1.00 0.29 H new ATOM 0 HG CYS A 46 11.486 6.910 -15.466 1.00 0.65 H new ATOM 718 N ALA A 47 10.360 7.628 -10.699 1.00 0.23 N ATOM 719 CA ALA A 47 10.884 8.578 -9.668 1.00 0.25 C ATOM 720 C ALA A 47 10.691 7.997 -8.255 1.00 0.23 C ATOM 721 O ALA A 47 11.404 8.350 -7.333 1.00 0.26 O ATOM 722 CB ALA A 47 10.059 9.856 -9.840 1.00 0.30 C ATOM 0 H ALA A 47 9.481 7.907 -11.135 1.00 0.23 H new ATOM 0 HA ALA A 47 11.951 8.764 -9.790 1.00 0.25 H new ATOM 0 HB1 ALA A 47 10.387 10.601 -9.115 1.00 0.30 H new ATOM 0 HB2 ALA A 47 10.197 10.245 -10.849 1.00 0.30 H new ATOM 0 HB3 ALA A 47 9.004 9.633 -9.678 1.00 0.30 H new ATOM 728 N ARG A 48 9.744 7.100 -8.081 1.00 0.22 N ATOM 729 CA ARG A 48 9.516 6.492 -6.732 1.00 0.23 C ATOM 730 C ARG A 48 10.374 5.225 -6.558 1.00 0.23 C ATOM 731 O ARG A 48 10.467 4.678 -5.477 1.00 0.29 O ATOM 732 CB ARG A 48 8.024 6.146 -6.689 1.00 0.25 C ATOM 733 CG ARG A 48 7.244 7.318 -6.080 1.00 0.31 C ATOM 734 CD ARG A 48 6.960 8.368 -7.158 1.00 0.38 C ATOM 735 NE ARG A 48 6.543 9.593 -6.414 1.00 0.46 N ATOM 736 CZ ARG A 48 6.671 10.771 -6.969 1.00 0.63 C ATOM 737 NH1 ARG A 48 6.217 10.979 -8.180 1.00 1.13 N ATOM 738 NH2 ARG A 48 7.251 11.743 -6.311 1.00 1.37 N ATOM 0 H ARG A 48 9.121 6.765 -8.816 1.00 0.22 H new ATOM 0 HA ARG A 48 9.796 7.172 -5.927 1.00 0.23 H new ATOM 0 HB2 ARG A 48 7.659 5.936 -7.695 1.00 0.25 H new ATOM 0 HB3 ARG A 48 7.866 5.244 -6.098 1.00 0.25 H new ATOM 0 HG2 ARG A 48 6.307 6.960 -5.652 1.00 0.31 H new ATOM 0 HG3 ARG A 48 7.816 7.764 -5.267 1.00 0.31 H new ATOM 0 HD2 ARG A 48 7.845 8.558 -7.765 1.00 0.38 H new ATOM 0 HD3 ARG A 48 6.175 8.033 -7.836 1.00 0.38 H new ATOM 0 HE ARG A 48 6.158 9.512 -5.473 1.00 0.46 H new ATOM 0 HH11 ARG A 48 5.763 10.222 -8.691 1.00 1.13 H new ATOM 0 HH12 ARG A 48 6.317 11.898 -8.611 1.00 1.13 H new ATOM 0 HH21 ARG A 48 7.602 11.581 -5.367 1.00 1.37 H new ATOM 0 HH22 ARG A 48 7.352 12.662 -6.742 1.00 1.37 H new ATOM 752 N TYR A 49 11.015 4.773 -7.611 1.00 0.24 N ATOM 753 CA TYR A 49 11.885 3.563 -7.520 1.00 0.28 C ATOM 754 C TYR A 49 13.140 3.954 -6.769 1.00 0.29 C ATOM 755 O TYR A 49 13.483 3.388 -5.750 1.00 0.35 O ATOM 756 CB TYR A 49 12.261 3.221 -8.965 1.00 0.30 C ATOM 757 CG TYR A 49 11.588 1.941 -9.411 1.00 0.34 C ATOM 758 CD1 TYR A 49 11.705 0.780 -8.638 1.00 0.38 C ATOM 759 CD2 TYR A 49 10.861 1.914 -10.608 1.00 0.38 C ATOM 760 CE1 TYR A 49 11.094 -0.406 -9.059 1.00 0.44 C ATOM 761 CE2 TYR A 49 10.248 0.729 -11.028 1.00 0.44 C ATOM 762 CZ TYR A 49 10.365 -0.431 -10.255 1.00 0.46 C ATOM 763 OH TYR A 49 9.762 -1.602 -10.670 1.00 0.54 O ATOM 0 H TYR A 49 10.970 5.197 -8.537 1.00 0.24 H new ATOM 0 HA TYR A 49 11.399 2.727 -7.017 1.00 0.28 H new ATOM 0 HB2 TYR A 49 11.969 4.039 -9.624 1.00 0.30 H new ATOM 0 HB3 TYR A 49 13.343 3.116 -9.048 1.00 0.30 H new ATOM 0 HD1 TYR A 49 12.267 0.800 -7.716 1.00 0.38 H new ATOM 0 HD2 TYR A 49 10.774 2.809 -11.207 1.00 0.38 H new ATOM 0 HE1 TYR A 49 11.184 -1.302 -8.462 1.00 0.44 H new ATOM 0 HE2 TYR A 49 9.684 0.710 -11.949 1.00 0.44 H new ATOM 0 HH TYR A 49 9.296 -1.447 -11.518 1.00 0.54 H new ATOM 773 N ALA A 50 13.810 4.948 -7.283 1.00 0.28 N ATOM 774 CA ALA A 50 15.049 5.448 -6.634 1.00 0.32 C ATOM 775 C ALA A 50 14.719 5.990 -5.249 1.00 0.30 C ATOM 776 O ALA A 50 15.422 5.740 -4.289 1.00 0.35 O ATOM 777 CB ALA A 50 15.502 6.571 -7.539 1.00 0.34 C ATOM 0 H ALA A 50 13.546 5.440 -8.137 1.00 0.28 H new ATOM 0 HA ALA A 50 15.809 4.677 -6.506 1.00 0.32 H new ATOM 0 HB1 ALA A 50 16.418 7.010 -7.144 1.00 0.34 H new ATOM 0 HB2 ALA A 50 15.690 6.179 -8.539 1.00 0.34 H new ATOM 0 HB3 ALA A 50 14.726 7.334 -7.588 1.00 0.34 H new ATOM 783 N TRP A 51 13.640 6.726 -5.141 1.00 0.27 N ATOM 784 CA TRP A 51 13.239 7.274 -3.820 1.00 0.27 C ATOM 785 C TRP A 51 13.031 6.113 -2.849 1.00 0.26 C ATOM 786 O TRP A 51 13.666 6.048 -1.821 1.00 0.32 O ATOM 787 CB TRP A 51 11.931 8.025 -4.085 1.00 0.26 C ATOM 788 CG TRP A 51 11.078 8.042 -2.847 1.00 0.24 C ATOM 789 CD1 TRP A 51 11.388 8.665 -1.685 1.00 0.28 C ATOM 790 CD2 TRP A 51 9.787 7.405 -2.636 1.00 0.23 C ATOM 791 NE1 TRP A 51 10.364 8.448 -0.776 1.00 0.26 N ATOM 792 CE2 TRP A 51 9.352 7.679 -1.320 1.00 0.23 C ATOM 793 CE3 TRP A 51 8.959 6.625 -3.456 1.00 0.28 C ATOM 794 CZ2 TRP A 51 8.132 7.193 -0.838 1.00 0.25 C ATOM 795 CZ3 TRP A 51 7.737 6.137 -2.978 1.00 0.33 C ATOM 796 CH2 TRP A 51 7.323 6.420 -1.673 1.00 0.31 C ATOM 0 H TRP A 51 13.022 6.968 -5.916 1.00 0.27 H new ATOM 0 HA TRP A 51 13.985 7.935 -3.378 1.00 0.27 H new ATOM 0 HB2 TRP A 51 12.147 9.046 -4.400 1.00 0.26 H new ATOM 0 HB3 TRP A 51 11.389 7.548 -4.902 1.00 0.26 H new ATOM 0 HD1 TRP A 51 12.285 9.237 -1.497 1.00 0.28 H new ATOM 0 HE1 TRP A 51 10.358 8.811 0.177 1.00 0.26 H new ATOM 0 HE3 TRP A 51 9.267 6.399 -4.466 1.00 0.28 H new ATOM 0 HZ2 TRP A 51 7.819 7.414 0.172 1.00 0.25 H new ATOM 0 HZ3 TRP A 51 7.110 5.538 -3.622 1.00 0.33 H new ATOM 0 HH2 TRP A 51 6.379 6.041 -1.311 1.00 0.31 H new ATOM 807 N TYR A 52 12.163 5.186 -3.184 1.00 0.25 N ATOM 808 CA TYR A 52 11.938 4.017 -2.283 1.00 0.27 C ATOM 809 C TYR A 52 13.266 3.300 -2.020 1.00 0.31 C ATOM 810 O TYR A 52 13.500 2.789 -0.945 1.00 0.35 O ATOM 811 CB TYR A 52 10.973 3.090 -3.025 1.00 0.32 C ATOM 812 CG TYR A 52 10.760 1.849 -2.190 1.00 0.34 C ATOM 813 CD1 TYR A 52 9.789 1.845 -1.184 1.00 0.35 C ATOM 814 CD2 TYR A 52 11.549 0.712 -2.408 1.00 0.47 C ATOM 815 CE1 TYR A 52 9.602 0.704 -0.397 1.00 0.40 C ATOM 816 CE2 TYR A 52 11.362 -0.429 -1.620 1.00 0.51 C ATOM 817 CZ TYR A 52 10.388 -0.433 -0.616 1.00 0.45 C ATOM 818 OH TYR A 52 10.200 -1.559 0.159 1.00 0.52 O ATOM 0 H TYR A 52 11.605 5.191 -4.038 1.00 0.25 H new ATOM 0 HA TYR A 52 11.531 4.323 -1.319 1.00 0.27 H new ATOM 0 HB2 TYR A 52 10.023 3.595 -3.201 1.00 0.32 H new ATOM 0 HB3 TYR A 52 11.379 2.824 -4.001 1.00 0.32 H new ATOM 0 HD1 TYR A 52 9.183 2.723 -1.015 1.00 0.35 H new ATOM 0 HD2 TYR A 52 12.301 0.716 -3.183 1.00 0.47 H new ATOM 0 HE1 TYR A 52 8.851 0.700 0.379 1.00 0.40 H new ATOM 0 HE2 TYR A 52 11.969 -1.306 -1.787 1.00 0.51 H new ATOM 0 HH TYR A 52 10.826 -2.259 -0.123 1.00 0.52 H new ATOM 828 N CYS A 53 14.130 3.263 -3.001 1.00 0.33 N ATOM 829 CA CYS A 53 15.446 2.583 -2.830 1.00 0.40 C ATOM 830 C CYS A 53 16.276 3.268 -1.733 1.00 0.41 C ATOM 831 O CYS A 53 16.835 2.608 -0.878 1.00 0.47 O ATOM 832 CB CYS A 53 16.126 2.708 -4.197 1.00 0.44 C ATOM 833 SG CYS A 53 17.731 1.870 -4.162 1.00 0.56 S ATOM 0 H CYS A 53 13.978 3.678 -3.920 1.00 0.33 H new ATOM 0 HA CYS A 53 15.339 1.544 -2.520 1.00 0.40 H new ATOM 0 HB2 CYS A 53 15.494 2.270 -4.969 1.00 0.44 H new ATOM 0 HB3 CYS A 53 16.260 3.759 -4.452 1.00 0.44 H new ATOM 0 HG CYS A 53 18.302 1.978 -5.325 1.00 0.56 H new ATOM 839 N GLN A 54 16.371 4.578 -1.750 1.00 0.40 N ATOM 840 CA GLN A 54 17.182 5.279 -0.700 1.00 0.44 C ATOM 841 C GLN A 54 16.424 5.384 0.644 1.00 0.41 C ATOM 842 O GLN A 54 17.028 5.292 1.700 1.00 0.46 O ATOM 843 CB GLN A 54 17.501 6.667 -1.282 1.00 0.47 C ATOM 844 CG GLN A 54 16.263 7.572 -1.236 1.00 0.44 C ATOM 845 CD GLN A 54 16.263 8.394 0.059 1.00 0.48 C ATOM 846 OE1 GLN A 54 15.245 8.517 0.709 1.00 0.49 O ATOM 847 NE2 GLN A 54 17.365 8.971 0.461 1.00 0.58 N ATOM 0 H GLN A 54 15.927 5.187 -2.438 1.00 0.40 H new ATOM 0 HA GLN A 54 18.091 4.724 -0.469 1.00 0.44 H new ATOM 0 HB2 GLN A 54 18.314 7.125 -0.718 1.00 0.47 H new ATOM 0 HB3 GLN A 54 17.845 6.565 -2.311 1.00 0.47 H new ATOM 0 HG2 GLN A 54 16.256 8.238 -2.099 1.00 0.44 H new ATOM 0 HG3 GLN A 54 15.358 6.967 -1.293 1.00 0.44 H new ATOM 0 HE21 GLN A 54 18.222 8.869 -0.083 1.00 0.58 H new ATOM 0 HE22 GLN A 54 17.368 9.523 1.319 1.00 0.58 H new ATOM 856 N GLN A 55 15.120 5.574 0.628 1.00 0.35 N ATOM 857 CA GLN A 55 14.365 5.684 1.927 1.00 0.35 C ATOM 858 C GLN A 55 14.292 4.325 2.640 1.00 0.35 C ATOM 859 O GLN A 55 14.334 4.262 3.854 1.00 0.41 O ATOM 860 CB GLN A 55 12.951 6.210 1.597 1.00 0.33 C ATOM 861 CG GLN A 55 12.341 5.465 0.406 1.00 0.29 C ATOM 862 CD GLN A 55 11.106 4.676 0.848 1.00 0.30 C ATOM 863 OE1 GLN A 55 10.036 5.231 0.980 1.00 0.34 O ATOM 864 NE2 GLN A 55 11.202 3.392 1.059 1.00 0.33 N ATOM 0 H GLN A 55 14.552 5.657 -0.215 1.00 0.35 H new ATOM 0 HA GLN A 55 14.877 6.367 2.605 1.00 0.35 H new ATOM 0 HB2 GLN A 55 12.306 6.096 2.468 1.00 0.33 H new ATOM 0 HB3 GLN A 55 13.000 7.276 1.375 1.00 0.33 H new ATOM 0 HG2 GLN A 55 12.067 6.175 -0.374 1.00 0.29 H new ATOM 0 HG3 GLN A 55 13.079 4.788 -0.024 1.00 0.29 H new ATOM 0 HE21 GLN A 55 12.101 2.923 0.949 1.00 0.33 H new ATOM 0 HE22 GLN A 55 10.378 2.857 1.334 1.00 0.33 H new