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= -0.624 K(o=-0.62,f=-0.0024) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 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= -2.62 K(o=-2.6,f=-3.4) USER MOD Single : A 55 GLN : amide:sc= -3.11! C(o=-3.1!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.315 2.157 -2.331 1.00 0.35 N ATOM 149 CA PHE A 11 -4.301 2.982 -3.577 1.00 0.37 C ATOM 150 C PHE A 11 -4.912 4.369 -3.334 1.00 0.36 C ATOM 151 O PHE A 11 -4.386 5.365 -3.788 1.00 0.39 O ATOM 152 CB PHE A 11 -5.136 2.200 -4.595 1.00 0.42 C ATOM 153 CG PHE A 11 -4.284 1.904 -5.804 1.00 0.40 C ATOM 154 CD1 PHE A 11 -3.823 2.955 -6.605 1.00 0.46 C ATOM 155 CD2 PHE A 11 -3.946 0.583 -6.118 1.00 0.57 C ATOM 156 CE1 PHE A 11 -3.027 2.685 -7.722 1.00 0.63 C ATOM 157 CE2 PHE A 11 -3.151 0.313 -7.237 1.00 0.70 C ATOM 158 CZ PHE A 11 -2.691 1.364 -8.038 1.00 0.71 C ATOM 0 HA PHE A 11 -3.283 3.152 -3.927 1.00 0.37 H new ATOM 0 HB2 PHE A 11 -5.497 1.272 -4.152 1.00 0.42 H new ATOM 0 HB3 PHE A 11 -6.014 2.777 -4.885 1.00 0.42 H new ATOM 0 HD1 PHE A 11 -4.082 3.974 -6.360 1.00 0.46 H new ATOM 0 HD2 PHE A 11 -4.298 -0.227 -5.497 1.00 0.57 H new ATOM 0 HE1 PHE A 11 -2.672 3.496 -8.341 1.00 0.63 H new ATOM 0 HE2 PHE A 11 -2.892 -0.706 -7.483 1.00 0.70 H new ATOM 0 HZ PHE A 11 -2.076 1.155 -8.901 1.00 0.71 H new ATOM 168 N ASP A 12 -6.017 4.443 -2.635 1.00 0.36 N ATOM 169 CA ASP A 12 -6.661 5.771 -2.384 1.00 0.38 C ATOM 170 C ASP A 12 -6.010 6.499 -1.197 1.00 0.33 C ATOM 171 O ASP A 12 -5.427 7.555 -1.356 1.00 0.34 O ATOM 172 CB ASP A 12 -8.128 5.454 -2.077 1.00 0.43 C ATOM 173 CG ASP A 12 -8.983 5.745 -3.312 1.00 0.79 C ATOM 174 OD1 ASP A 12 -9.147 4.845 -4.119 1.00 1.15 O ATOM 175 OD2 ASP A 12 -9.458 6.863 -3.428 1.00 1.29 O ATOM 0 H ASP A 12 -6.501 3.643 -2.227 1.00 0.36 H new ATOM 0 HA ASP A 12 -6.550 6.433 -3.243 1.00 0.38 H new ATOM 0 HB2 ASP A 12 -8.232 4.408 -1.788 1.00 0.43 H new ATOM 0 HB3 ASP A 12 -8.472 6.054 -1.234 1.00 0.43 H new ATOM 180 N PHE A 13 -6.126 5.954 -0.010 1.00 0.33 N ATOM 181 CA PHE A 13 -5.539 6.623 1.197 1.00 0.31 C ATOM 182 C PHE A 13 -4.021 6.816 1.045 1.00 0.27 C ATOM 183 O PHE A 13 -3.503 7.893 1.295 1.00 0.29 O ATOM 184 CB PHE A 13 -5.899 5.694 2.378 1.00 0.34 C ATOM 185 CG PHE A 13 -4.675 5.305 3.190 1.00 0.32 C ATOM 186 CD1 PHE A 13 -3.954 6.279 3.897 1.00 0.36 C ATOM 187 CD2 PHE A 13 -4.273 3.964 3.247 1.00 0.34 C ATOM 188 CE1 PHE A 13 -2.836 5.912 4.654 1.00 0.38 C ATOM 189 CE2 PHE A 13 -3.159 3.599 4.008 1.00 0.36 C ATOM 190 CZ PHE A 13 -2.440 4.572 4.711 1.00 0.37 C ATOM 0 H PHE A 13 -6.603 5.072 0.177 1.00 0.33 H new ATOM 0 HA PHE A 13 -5.934 7.627 1.349 1.00 0.31 H new ATOM 0 HB2 PHE A 13 -6.620 6.193 3.025 1.00 0.34 H new ATOM 0 HB3 PHE A 13 -6.382 4.794 1.997 1.00 0.34 H new ATOM 0 HD1 PHE A 13 -4.262 7.313 3.857 1.00 0.36 H new ATOM 0 HD2 PHE A 13 -4.824 3.212 2.702 1.00 0.34 H new ATOM 0 HE1 PHE A 13 -2.279 6.663 5.194 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -2.853 2.564 4.054 1.00 0.36 H new ATOM 0 HZ PHE A 13 -1.579 4.288 5.298 1.00 0.37 H new ATOM 200 N LEU A 14 -3.301 5.795 0.653 1.00 0.24 N ATOM 201 CA LEU A 14 -1.824 5.956 0.516 1.00 0.22 C ATOM 202 C LEU A 14 -1.472 6.827 -0.695 1.00 0.23 C ATOM 203 O LEU A 14 -0.423 7.421 -0.719 1.00 0.26 O ATOM 204 CB LEU A 14 -1.247 4.544 0.357 1.00 0.24 C ATOM 205 CG LEU A 14 -0.105 4.282 1.359 1.00 0.27 C ATOM 206 CD1 LEU A 14 0.421 5.581 1.982 1.00 0.41 C ATOM 207 CD2 LEU A 14 -0.617 3.362 2.459 1.00 0.32 C ATOM 0 H LEU A 14 -3.666 4.870 0.425 1.00 0.24 H new ATOM 0 HA LEU A 14 -1.406 6.457 1.389 1.00 0.22 H new ATOM 0 HB2 LEU A 14 -2.038 3.808 0.505 1.00 0.24 H new ATOM 0 HB3 LEU A 14 -0.877 4.414 -0.660 1.00 0.24 H new ATOM 0 HG LEU A 14 0.721 3.818 0.820 1.00 0.27 H new ATOM 0 HD11 LEU A 14 1.224 5.350 2.682 1.00 0.41 H new ATOM 0 HD12 LEU A 14 0.801 6.234 1.196 1.00 0.41 H new ATOM 0 HD13 LEU A 14 -0.388 6.084 2.512 1.00 0.41 H new ATOM 0 HD21 LEU A 14 0.183 3.170 3.174 1.00 0.32 H new ATOM 0 HD22 LEU A 14 -1.454 3.837 2.970 1.00 0.32 H new ATOM 0 HD23 LEU A 14 -0.947 2.420 2.021 1.00 0.32 H new ATOM 219 N ALA A 15 -2.326 6.929 -1.693 1.00 0.25 N ATOM 220 CA ALA A 15 -1.984 7.802 -2.867 1.00 0.28 C ATOM 221 C ALA A 15 -1.603 9.203 -2.368 1.00 0.28 C ATOM 222 O ALA A 15 -0.611 9.777 -2.786 1.00 0.31 O ATOM 223 CB ALA A 15 -3.251 7.870 -3.724 1.00 0.34 C ATOM 0 H ALA A 15 -3.228 6.455 -1.745 1.00 0.25 H new ATOM 0 HA ALA A 15 -1.142 7.410 -3.437 1.00 0.28 H new ATOM 0 HB1 ALA A 15 -3.066 8.494 -4.598 1.00 0.34 H new ATOM 0 HB2 ALA A 15 -3.526 6.866 -4.047 1.00 0.34 H new ATOM 0 HB3 ALA A 15 -4.064 8.299 -3.138 1.00 0.34 H new ATOM 229 N ARG A 16 -2.380 9.742 -1.453 1.00 0.29 N ATOM 230 CA ARG A 16 -2.067 11.096 -0.896 1.00 0.32 C ATOM 231 C ARG A 16 -0.760 11.036 -0.096 1.00 0.28 C ATOM 232 O ARG A 16 0.097 11.890 -0.226 1.00 0.32 O ATOM 233 CB ARG A 16 -3.233 11.448 0.038 1.00 0.36 C ATOM 234 CG ARG A 16 -4.569 11.330 -0.702 1.00 0.39 C ATOM 235 CD ARG A 16 -5.502 10.405 0.085 1.00 0.40 C ATOM 236 NE ARG A 16 -6.872 10.719 -0.413 1.00 0.45 N ATOM 237 CZ ARG A 16 -7.594 9.785 -0.971 1.00 0.50 C ATOM 238 NH1 ARG A 16 -8.315 8.985 -0.229 1.00 0.66 N ATOM 239 NH2 ARG A 16 -7.596 9.651 -2.272 1.00 0.67 N ATOM 0 H ARG A 16 -3.216 9.301 -1.070 1.00 0.29 H new ATOM 0 HA ARG A 16 -1.946 11.839 -1.685 1.00 0.32 H new ATOM 0 HB2 ARG A 16 -3.229 10.782 0.901 1.00 0.36 H new ATOM 0 HB3 ARG A 16 -3.109 12.462 0.417 1.00 0.36 H new ATOM 0 HG2 ARG A 16 -5.024 12.314 -0.815 1.00 0.39 H new ATOM 0 HG3 ARG A 16 -4.409 10.936 -1.706 1.00 0.39 H new ATOM 0 HD2 ARG A 16 -5.252 9.357 -0.083 1.00 0.40 H new ATOM 0 HD3 ARG A 16 -5.422 10.584 1.157 1.00 0.40 H new ATOM 0 HE ARG A 16 -7.245 11.663 -0.318 1.00 0.45 H new ATOM 0 HH11 ARG A 16 -8.313 9.091 0.786 1.00 0.66 H new ATOM 0 HH12 ARG A 16 -8.879 8.255 -0.665 1.00 0.66 H new ATOM 0 HH21 ARG A 16 -7.034 10.276 -2.850 1.00 0.67 H new ATOM 0 HH22 ARG A 16 -8.160 8.922 -2.709 1.00 0.67 H new ATOM 253 N SER A 17 -0.607 10.029 0.735 1.00 0.26 N ATOM 254 CA SER A 17 0.642 9.907 1.552 1.00 0.26 C ATOM 255 C SER A 17 1.837 9.487 0.679 1.00 0.24 C ATOM 256 O SER A 17 2.966 9.791 0.994 1.00 0.33 O ATOM 257 CB SER A 17 0.333 8.834 2.597 1.00 0.27 C ATOM 258 OG SER A 17 1.227 8.974 3.693 1.00 0.75 O ATOM 0 H SER A 17 -1.293 9.288 0.881 1.00 0.26 H new ATOM 0 HA SER A 17 0.918 10.857 2.009 1.00 0.26 H new ATOM 0 HB2 SER A 17 -0.698 8.929 2.939 1.00 0.27 H new ATOM 0 HB3 SER A 17 0.432 7.842 2.157 1.00 0.27 H new ATOM 0 HG SER A 17 1.030 8.289 4.365 1.00 0.75 H new ATOM 264 N PHE A 18 1.599 8.797 -0.415 1.00 0.23 N ATOM 265 CA PHE A 18 2.723 8.364 -1.311 1.00 0.23 C ATOM 266 C PHE A 18 3.554 9.587 -1.717 1.00 0.26 C ATOM 267 O PHE A 18 4.761 9.618 -1.547 1.00 0.31 O ATOM 268 CB PHE A 18 2.041 7.752 -2.549 1.00 0.23 C ATOM 269 CG PHE A 18 1.997 6.238 -2.443 1.00 0.21 C ATOM 270 CD1 PHE A 18 1.901 5.615 -1.192 1.00 0.25 C ATOM 271 CD2 PHE A 18 2.055 5.457 -3.603 1.00 0.25 C ATOM 272 CE1 PHE A 18 1.862 4.218 -1.105 1.00 0.25 C ATOM 273 CE2 PHE A 18 2.017 4.060 -3.509 1.00 0.27 C ATOM 274 CZ PHE A 18 1.919 3.442 -2.262 1.00 0.23 C ATOM 0 H PHE A 18 0.670 8.514 -0.727 1.00 0.23 H new ATOM 0 HA PHE A 18 3.392 7.654 -0.825 1.00 0.23 H new ATOM 0 HB2 PHE A 18 1.029 8.145 -2.644 1.00 0.23 H new ATOM 0 HB3 PHE A 18 2.582 8.043 -3.450 1.00 0.23 H new ATOM 0 HD1 PHE A 18 1.857 6.213 -0.294 1.00 0.25 H new ATOM 0 HD2 PHE A 18 2.129 5.931 -4.570 1.00 0.25 H new ATOM 0 HE1 PHE A 18 1.788 3.740 -0.139 1.00 0.25 H new ATOM 0 HE2 PHE A 18 2.064 3.459 -4.405 1.00 0.27 H new ATOM 0 HZ PHE A 18 1.887 2.365 -2.193 1.00 0.23 H new ATOM 284 N ALA A 19 2.904 10.603 -2.238 1.00 0.26 N ATOM 285 CA ALA A 19 3.635 11.844 -2.648 1.00 0.30 C ATOM 286 C ALA A 19 4.198 12.566 -1.415 1.00 0.29 C ATOM 287 O ALA A 19 5.259 13.161 -1.467 1.00 0.36 O ATOM 288 CB ALA A 19 2.588 12.716 -3.342 1.00 0.36 C ATOM 0 H ALA A 19 1.897 10.625 -2.397 1.00 0.26 H new ATOM 0 HA ALA A 19 4.480 11.622 -3.300 1.00 0.30 H new ATOM 0 HB1 ALA A 19 3.050 13.646 -3.672 1.00 0.36 H new ATOM 0 HB2 ALA A 19 2.186 12.185 -4.205 1.00 0.36 H new ATOM 0 HB3 ALA A 19 1.780 12.939 -2.645 1.00 0.36 H new ATOM 294 N ARG A 20 3.495 12.515 -0.310 1.00 0.28 N ATOM 295 CA ARG A 20 3.979 13.195 0.931 1.00 0.31 C ATOM 296 C ARG A 20 5.172 12.444 1.535 1.00 0.29 C ATOM 297 O ARG A 20 6.114 13.045 2.015 1.00 0.35 O ATOM 298 CB ARG A 20 2.788 13.155 1.891 1.00 0.36 C ATOM 299 CG ARG A 20 2.895 14.313 2.879 1.00 0.60 C ATOM 300 CD ARG A 20 1.576 14.455 3.640 1.00 0.75 C ATOM 301 NE ARG A 20 1.683 13.500 4.777 1.00 1.15 N ATOM 302 CZ ARG A 20 1.666 13.942 6.004 1.00 1.60 C ATOM 303 NH1 ARG A 20 2.725 14.524 6.502 1.00 2.26 N ATOM 304 NH2 ARG A 20 0.587 13.814 6.728 1.00 1.88 N ATOM 0 H ARG A 20 2.603 12.029 -0.214 1.00 0.28 H new ATOM 0 HA ARG A 20 4.318 14.211 0.731 1.00 0.31 H new ATOM 0 HB2 ARG A 20 1.854 13.224 1.333 1.00 0.36 H new ATOM 0 HB3 ARG A 20 2.770 12.206 2.427 1.00 0.36 H new ATOM 0 HG2 ARG A 20 3.713 14.135 3.577 1.00 0.60 H new ATOM 0 HG3 ARG A 20 3.123 15.238 2.349 1.00 0.60 H new ATOM 0 HD2 ARG A 20 1.432 15.476 3.994 1.00 0.75 H new ATOM 0 HD3 ARG A 20 0.725 14.216 3.003 1.00 0.75 H new ATOM 0 HE ARG A 20 1.770 12.500 4.596 1.00 1.15 H new ATOM 0 HH11 ARG A 20 3.563 14.632 5.931 1.00 2.26 H new ATOM 0 HH12 ARG A 20 2.713 14.870 7.461 1.00 2.26 H new ATOM 0 HH21 ARG A 20 -0.242 13.369 6.334 1.00 1.88 H new ATOM 0 HH22 ARG A 20 0.573 14.159 7.688 1.00 1.88 H new ATOM 318 N MET A 21 5.132 11.135 1.513 1.00 0.28 N ATOM 319 CA MET A 21 6.253 10.321 2.084 1.00 0.28 C ATOM 320 C MET A 21 7.559 10.582 1.325 1.00 0.31 C ATOM 321 O MET A 21 8.634 10.420 1.866 1.00 0.38 O ATOM 322 CB MET A 21 5.818 8.868 1.910 1.00 0.30 C ATOM 323 CG MET A 21 4.713 8.538 2.916 1.00 0.34 C ATOM 324 SD MET A 21 5.361 7.414 4.175 1.00 0.71 S ATOM 325 CE MET A 21 3.825 7.199 5.103 1.00 1.12 C ATOM 0 H MET A 21 4.365 10.589 1.121 1.00 0.28 H new ATOM 0 HA MET A 21 6.444 10.572 3.127 1.00 0.28 H new ATOM 0 HB2 MET A 21 5.459 8.705 0.894 1.00 0.30 H new ATOM 0 HB3 MET A 21 6.669 8.203 2.058 1.00 0.30 H new ATOM 0 HG2 MET A 21 4.347 9.452 3.383 1.00 0.34 H new ATOM 0 HG3 MET A 21 3.866 8.080 2.405 1.00 0.34 H new ATOM 0 HE1 MET A 21 3.999 6.527 5.944 1.00 1.12 H new ATOM 0 HE2 MET A 21 3.486 8.166 5.475 1.00 1.12 H new ATOM 0 HE3 MET A 21 3.062 6.774 4.451 1.00 1.12 H new ATOM 335 N HIS A 22 7.474 10.983 0.077 1.00 0.33 N ATOM 336 CA HIS A 22 8.714 11.254 -0.717 1.00 0.38 C ATOM 337 C HIS A 22 9.602 12.288 -0.009 1.00 0.42 C ATOM 338 O HIS A 22 10.803 12.123 0.081 1.00 0.53 O ATOM 339 CB HIS A 22 8.216 11.802 -2.054 1.00 0.41 C ATOM 340 CG HIS A 22 9.338 11.787 -3.053 1.00 0.43 C ATOM 341 ND1 HIS A 22 10.127 12.902 -3.292 1.00 0.68 N ATOM 342 CD2 HIS A 22 9.822 10.802 -3.877 1.00 0.50 C ATOM 343 CE1 HIS A 22 11.035 12.562 -4.225 1.00 0.73 C ATOM 344 NE2 HIS A 22 10.894 11.293 -4.616 1.00 0.62 N ATOM 0 H HIS A 22 6.599 11.134 -0.425 1.00 0.33 H new ATOM 0 HA HIS A 22 9.321 10.357 -0.840 1.00 0.38 H new ATOM 0 HB2 HIS A 22 7.383 11.200 -2.418 1.00 0.41 H new ATOM 0 HB3 HIS A 22 7.843 12.818 -1.926 1.00 0.41 H new ATOM 0 HD2 HIS A 22 9.430 9.798 -3.942 1.00 0.50 H new ATOM 0 HE1 HIS A 22 11.787 13.234 -4.611 1.00 0.73 H new ATOM 0 HE2 HIS A 22 11.452 10.792 -5.307 1.00 0.62 H new ATOM 352 N ALA A 23 9.018 13.349 0.492 1.00 0.41 N ATOM 353 CA ALA A 23 9.824 14.398 1.195 1.00 0.49 C ATOM 354 C ALA A 23 10.137 13.981 2.639 1.00 0.47 C ATOM 355 O ALA A 23 11.134 14.391 3.204 1.00 0.63 O ATOM 356 CB ALA A 23 8.933 15.641 1.193 1.00 0.57 C ATOM 0 H ALA A 23 8.016 13.535 0.445 1.00 0.41 H new ATOM 0 HA ALA A 23 10.783 14.564 0.704 1.00 0.49 H new ATOM 0 HB1 ALA A 23 9.451 16.461 1.692 1.00 0.57 H new ATOM 0 HB2 ALA A 23 8.708 15.926 0.165 1.00 0.57 H new ATOM 0 HB3 ALA A 23 8.004 15.424 1.721 1.00 0.57 H new ATOM 362 N GLU A 24 9.289 13.186 3.241 1.00 0.41 N ATOM 363 CA GLU A 24 9.524 12.755 4.656 1.00 0.46 C ATOM 364 C GLU A 24 10.548 11.608 4.723 1.00 0.44 C ATOM 365 O GLU A 24 11.239 11.450 5.713 1.00 0.55 O ATOM 366 CB GLU A 24 8.153 12.290 5.150 1.00 0.51 C ATOM 367 CG GLU A 24 7.197 13.487 5.205 1.00 0.57 C ATOM 368 CD GLU A 24 5.784 13.010 5.549 1.00 0.57 C ATOM 369 OE1 GLU A 24 5.195 12.317 4.736 1.00 0.71 O ATOM 370 OE2 GLU A 24 5.314 13.350 6.621 1.00 0.70 O ATOM 0 H GLU A 24 8.441 12.815 2.813 1.00 0.41 H new ATOM 0 HA GLU A 24 9.934 13.559 5.267 1.00 0.46 H new ATOM 0 HB2 GLU A 24 7.755 11.524 4.485 1.00 0.51 H new ATOM 0 HB3 GLU A 24 8.244 11.838 6.138 1.00 0.51 H new ATOM 0 HG2 GLU A 24 7.540 14.203 5.951 1.00 0.57 H new ATOM 0 HG3 GLU A 24 7.192 14.004 4.245 1.00 0.57 H new ATOM 649 N THR A 43 6.682 5.845 -15.228 1.00 0.42 N ATOM 650 CA THR A 43 7.664 6.947 -14.964 1.00 0.42 C ATOM 651 C THR A 43 7.575 7.383 -13.494 1.00 0.36 C ATOM 652 O THR A 43 8.567 7.745 -12.882 1.00 0.37 O ATOM 653 CB THR A 43 7.274 8.091 -15.917 1.00 0.48 C ATOM 654 OG1 THR A 43 8.285 9.089 -15.888 1.00 0.57 O ATOM 655 CG2 THR A 43 5.937 8.711 -15.498 1.00 0.49 C ATOM 0 HA THR A 43 8.694 6.635 -15.137 1.00 0.42 H new ATOM 0 HB THR A 43 7.172 7.689 -16.925 1.00 0.48 H new ATOM 0 HG1 THR A 43 8.042 9.819 -16.495 1.00 0.57 H new ATOM 0 HG21 THR A 43 5.679 9.518 -16.184 1.00 0.49 H new ATOM 0 HG22 THR A 43 5.158 7.949 -15.525 1.00 0.49 H new ATOM 0 HG23 THR A 43 6.021 9.108 -14.486 1.00 0.49 H new ATOM 663 N TRP A 44 6.393 7.327 -12.920 1.00 0.35 N ATOM 664 CA TRP A 44 6.230 7.712 -11.488 1.00 0.34 C ATOM 665 C TRP A 44 7.127 6.823 -10.617 1.00 0.32 C ATOM 666 O TRP A 44 7.824 7.308 -9.751 1.00 0.34 O ATOM 667 CB TRP A 44 4.736 7.491 -11.181 1.00 0.36 C ATOM 668 CG TRP A 44 4.535 7.126 -9.738 1.00 0.35 C ATOM 669 CD1 TRP A 44 4.705 5.888 -9.221 1.00 0.42 C ATOM 670 CD2 TRP A 44 4.123 7.977 -8.628 1.00 0.33 C ATOM 671 NE1 TRP A 44 4.435 5.924 -7.866 1.00 0.43 N ATOM 672 CE2 TRP A 44 4.068 7.188 -7.452 1.00 0.38 C ATOM 673 CE3 TRP A 44 3.795 9.341 -8.524 1.00 0.35 C ATOM 674 CZ2 TRP A 44 3.705 7.733 -6.221 1.00 0.41 C ATOM 675 CZ3 TRP A 44 3.427 9.892 -7.285 1.00 0.41 C ATOM 676 CH2 TRP A 44 3.382 9.089 -6.137 1.00 0.42 C ATOM 0 H TRP A 44 5.536 7.030 -13.387 1.00 0.35 H new ATOM 0 HA TRP A 44 6.520 8.743 -11.285 1.00 0.34 H new ATOM 0 HB2 TRP A 44 4.175 8.396 -11.413 1.00 0.36 H new ATOM 0 HB3 TRP A 44 4.342 6.700 -11.819 1.00 0.36 H new ATOM 0 HD1 TRP A 44 5.004 5.012 -9.778 1.00 0.42 H new ATOM 0 HE1 TRP A 44 4.499 5.115 -7.248 1.00 0.43 H new ATOM 0 HE3 TRP A 44 3.826 9.969 -9.402 1.00 0.35 H new ATOM 0 HZ2 TRP A 44 3.674 7.111 -5.339 1.00 0.41 H new ATOM 0 HZ3 TRP A 44 3.177 10.941 -7.217 1.00 0.41 H new ATOM 0 HH2 TRP A 44 3.098 9.519 -5.188 1.00 0.42 H new ATOM 687 N PHE A 45 7.120 5.527 -10.843 1.00 0.33 N ATOM 688 CA PHE A 45 7.980 4.632 -10.014 1.00 0.32 C ATOM 689 C PHE A 45 9.457 4.817 -10.359 1.00 0.33 C ATOM 690 O PHE A 45 10.302 4.500 -9.568 1.00 0.35 O ATOM 691 CB PHE A 45 7.541 3.191 -10.300 1.00 0.36 C ATOM 692 CG PHE A 45 7.814 2.317 -9.079 1.00 0.33 C ATOM 693 CD1 PHE A 45 8.514 2.827 -7.968 1.00 0.32 C ATOM 694 CD2 PHE A 45 7.353 0.995 -9.054 1.00 0.37 C ATOM 695 CE1 PHE A 45 8.743 2.021 -6.849 1.00 0.33 C ATOM 696 CE2 PHE A 45 7.587 0.188 -7.933 1.00 0.38 C ATOM 697 CZ PHE A 45 8.280 0.701 -6.830 1.00 0.35 C ATOM 0 H PHE A 45 6.562 5.060 -11.557 1.00 0.33 H new ATOM 0 HA PHE A 45 7.866 4.871 -8.957 1.00 0.32 H new ATOM 0 HB2 PHE A 45 6.480 3.166 -10.547 1.00 0.36 H new ATOM 0 HB3 PHE A 45 8.078 2.802 -11.165 1.00 0.36 H new ATOM 0 HD1 PHE A 45 8.875 3.845 -7.981 1.00 0.32 H new ATOM 0 HD2 PHE A 45 6.815 0.596 -9.902 1.00 0.37 H new ATOM 0 HE1 PHE A 45 9.278 2.418 -5.999 1.00 0.33 H new ATOM 0 HE2 PHE A 45 7.232 -0.832 -7.920 1.00 0.38 H new ATOM 0 HZ PHE A 45 8.457 0.078 -5.965 1.00 0.35 H new ATOM 707 N CYS A 46 9.791 5.336 -11.515 1.00 0.35 N ATOM 708 CA CYS A 46 11.241 5.536 -11.832 1.00 0.38 C ATOM 709 C CYS A 46 11.872 6.390 -10.720 1.00 0.36 C ATOM 710 O CYS A 46 12.822 5.986 -10.059 1.00 0.37 O ATOM 711 CB CYS A 46 11.272 6.274 -13.175 1.00 0.44 C ATOM 712 SG CYS A 46 12.665 5.674 -14.163 1.00 1.11 S ATOM 0 H CYS A 46 9.136 5.626 -12.242 1.00 0.35 H new ATOM 0 HA CYS A 46 11.798 4.601 -11.893 1.00 0.38 H new ATOM 0 HB2 CYS A 46 10.337 6.114 -13.711 1.00 0.44 H new ATOM 0 HB3 CYS A 46 11.365 7.347 -13.010 1.00 0.44 H new ATOM 0 HG CYS A 46 12.689 6.299 -15.303 1.00 1.11 H new ATOM 718 N ALA A 47 11.316 7.557 -10.489 1.00 0.37 N ATOM 719 CA ALA A 47 11.841 8.448 -9.408 1.00 0.39 C ATOM 720 C ALA A 47 11.431 7.920 -8.020 1.00 0.34 C ATOM 721 O ALA A 47 12.082 8.198 -7.032 1.00 0.37 O ATOM 722 CB ALA A 47 11.201 9.812 -9.673 1.00 0.45 C ATOM 0 H ALA A 47 10.519 7.930 -11.005 1.00 0.37 H new ATOM 0 HA ALA A 47 12.930 8.497 -9.413 1.00 0.39 H new ATOM 0 HB1 ALA A 47 11.537 10.524 -8.920 1.00 0.45 H new ATOM 0 HB2 ALA A 47 11.493 10.165 -10.662 1.00 0.45 H new ATOM 0 HB3 ALA A 47 10.116 9.720 -9.626 1.00 0.45 H new ATOM 728 N ARG A 48 10.361 7.157 -7.941 1.00 0.31 N ATOM 729 CA ARG A 48 9.919 6.609 -6.617 1.00 0.29 C ATOM 730 C ARG A 48 10.605 5.262 -6.337 1.00 0.27 C ATOM 731 O ARG A 48 10.582 4.766 -5.227 1.00 0.32 O ATOM 732 CB ARG A 48 8.405 6.415 -6.734 1.00 0.30 C ATOM 733 CG ARG A 48 7.734 7.749 -7.062 1.00 0.33 C ATOM 734 CD ARG A 48 7.636 8.607 -5.802 1.00 0.46 C ATOM 735 NE ARG A 48 6.663 9.676 -6.153 1.00 0.45 N ATOM 736 CZ ARG A 48 6.693 10.815 -5.527 1.00 0.78 C ATOM 737 NH1 ARG A 48 6.266 10.889 -4.296 1.00 1.41 N ATOM 738 NH2 ARG A 48 7.152 11.879 -6.131 1.00 1.42 N ATOM 0 H ARG A 48 9.778 6.892 -8.735 1.00 0.31 H new ATOM 0 HA ARG A 48 10.180 7.280 -5.799 1.00 0.29 H new ATOM 0 HB2 ARG A 48 8.182 5.685 -7.512 1.00 0.30 H new ATOM 0 HB3 ARG A 48 8.007 6.018 -5.800 1.00 0.30 H new ATOM 0 HG2 ARG A 48 8.306 8.275 -7.827 1.00 0.33 H new ATOM 0 HG3 ARG A 48 6.739 7.574 -7.472 1.00 0.33 H new ATOM 0 HD2 ARG A 48 7.292 8.022 -4.949 1.00 0.46 H new ATOM 0 HD3 ARG A 48 8.605 9.026 -5.531 1.00 0.46 H new ATOM 0 HE ARG A 48 5.972 9.515 -6.886 1.00 0.45 H new ATOM 0 HH11 ARG A 48 5.910 10.055 -3.829 1.00 1.41 H new ATOM 0 HH12 ARG A 48 6.288 11.781 -3.801 1.00 1.41 H new ATOM 0 HH21 ARG A 48 7.486 11.815 -7.093 1.00 1.42 H new ATOM 0 HH22 ARG A 48 7.176 12.773 -5.641 1.00 1.42 H new ATOM 752 N TYR A 49 11.224 4.680 -7.333 1.00 0.27 N ATOM 753 CA TYR A 49 11.931 3.380 -7.147 1.00 0.29 C ATOM 754 C TYR A 49 13.151 3.636 -6.290 1.00 0.28 C ATOM 755 O TYR A 49 13.344 3.042 -5.247 1.00 0.32 O ATOM 756 CB TYR A 49 12.382 2.965 -8.551 1.00 0.33 C ATOM 757 CG TYR A 49 11.583 1.780 -9.046 1.00 0.37 C ATOM 758 CD1 TYR A 49 11.444 0.641 -8.242 1.00 0.41 C ATOM 759 CD2 TYR A 49 10.993 1.815 -10.315 1.00 0.43 C ATOM 760 CE1 TYR A 49 10.717 -0.460 -8.709 1.00 0.48 C ATOM 761 CE2 TYR A 49 10.264 0.714 -10.780 1.00 0.48 C ATOM 762 CZ TYR A 49 10.126 -0.424 -9.977 1.00 0.49 C ATOM 763 OH TYR A 49 9.410 -1.510 -10.437 1.00 0.57 O ATOM 0 H TYR A 49 11.269 5.057 -8.280 1.00 0.27 H new ATOM 0 HA TYR A 49 11.310 2.617 -6.677 1.00 0.29 H new ATOM 0 HB2 TYR A 49 12.262 3.802 -9.238 1.00 0.33 H new ATOM 0 HB3 TYR A 49 13.443 2.714 -8.537 1.00 0.33 H new ATOM 0 HD1 TYR A 49 11.898 0.613 -7.262 1.00 0.41 H new ATOM 0 HD2 TYR A 49 11.100 2.692 -10.936 1.00 0.43 H new ATOM 0 HE1 TYR A 49 10.612 -1.339 -8.090 1.00 0.48 H new ATOM 0 HE2 TYR A 49 9.808 0.743 -11.759 1.00 0.48 H new ATOM 0 HH TYR A 49 9.066 -1.319 -11.334 1.00 0.57 H new ATOM 773 N ALA A 50 13.964 4.551 -6.741 1.00 0.27 N ATOM 774 CA ALA A 50 15.188 4.923 -5.991 1.00 0.28 C ATOM 775 C ALA A 50 14.800 5.528 -4.644 1.00 0.26 C ATOM 776 O ALA A 50 15.365 5.200 -3.619 1.00 0.29 O ATOM 777 CB ALA A 50 15.836 5.974 -6.867 1.00 0.31 C ATOM 0 H ALA A 50 13.826 5.063 -7.612 1.00 0.27 H new ATOM 0 HA ALA A 50 15.844 4.077 -5.787 1.00 0.28 H new ATOM 0 HB1 ALA A 50 16.758 6.319 -6.399 1.00 0.31 H new ATOM 0 HB2 ALA A 50 16.063 5.545 -7.843 1.00 0.31 H new ATOM 0 HB3 ALA A 50 15.154 6.816 -6.990 1.00 0.31 H new ATOM 783 N TRP A 51 13.822 6.401 -4.648 1.00 0.25 N ATOM 784 CA TRP A 51 13.364 7.026 -3.377 1.00 0.24 C ATOM 785 C TRP A 51 12.976 5.920 -2.398 1.00 0.23 C ATOM 786 O TRP A 51 13.535 5.815 -1.330 1.00 0.28 O ATOM 787 CB TRP A 51 12.153 7.883 -3.774 1.00 0.26 C ATOM 788 CG TRP A 51 11.186 8.001 -2.626 1.00 0.25 C ATOM 789 CD1 TRP A 51 11.434 8.616 -1.445 1.00 0.30 C ATOM 790 CD2 TRP A 51 9.822 7.491 -2.538 1.00 0.23 C ATOM 791 NE1 TRP A 51 10.310 8.510 -0.640 1.00 0.29 N ATOM 792 CE2 TRP A 51 9.288 7.828 -1.273 1.00 0.24 C ATOM 793 CE3 TRP A 51 9.008 6.774 -3.429 1.00 0.27 C ATOM 794 CZ2 TRP A 51 7.984 7.465 -0.911 1.00 0.24 C ATOM 795 CZ3 TRP A 51 7.704 6.409 -3.070 1.00 0.29 C ATOM 796 CH2 TRP A 51 7.193 6.753 -1.813 1.00 0.27 C ATOM 0 H TRP A 51 13.322 6.706 -5.483 1.00 0.25 H new ATOM 0 HA TRP A 51 14.126 7.634 -2.888 1.00 0.24 H new ATOM 0 HB2 TRP A 51 12.487 8.875 -4.078 1.00 0.26 H new ATOM 0 HB3 TRP A 51 11.652 7.438 -4.634 1.00 0.26 H new ATOM 0 HD1 TRP A 51 12.356 9.108 -1.175 1.00 0.30 H new ATOM 0 HE1 TRP A 51 10.245 8.889 0.305 1.00 0.29 H new ATOM 0 HE3 TRP A 51 9.391 6.501 -4.401 1.00 0.27 H new ATOM 0 HZ2 TRP A 51 7.594 7.734 0.059 1.00 0.24 H new ATOM 0 HZ3 TRP A 51 7.089 5.859 -3.767 1.00 0.29 H new ATOM 0 HH2 TRP A 51 6.187 6.467 -1.542 1.00 0.27 H new ATOM 807 N TYR A 52 12.035 5.085 -2.772 1.00 0.24 N ATOM 808 CA TYR A 52 11.614 3.969 -1.874 1.00 0.24 C ATOM 809 C TYR A 52 12.808 3.065 -1.546 1.00 0.25 C ATOM 810 O TYR A 52 12.905 2.530 -0.461 1.00 0.28 O ATOM 811 CB TYR A 52 10.558 3.188 -2.660 1.00 0.29 C ATOM 812 CG TYR A 52 10.158 1.966 -1.868 1.00 0.29 C ATOM 813 CD1 TYR A 52 9.279 2.094 -0.790 1.00 0.34 C ATOM 814 CD2 TYR A 52 10.679 0.711 -2.203 1.00 0.41 C ATOM 815 CE1 TYR A 52 8.916 0.969 -0.043 1.00 0.37 C ATOM 816 CE2 TYR A 52 10.318 -0.415 -1.456 1.00 0.45 C ATOM 817 CZ TYR A 52 9.436 -0.288 -0.377 1.00 0.37 C ATOM 818 OH TYR A 52 9.080 -1.400 0.359 1.00 0.43 O ATOM 0 H TYR A 52 11.541 5.131 -3.663 1.00 0.24 H new ATOM 0 HA TYR A 52 11.224 4.340 -0.926 1.00 0.24 H new ATOM 0 HB2 TYR A 52 9.687 3.816 -2.847 1.00 0.29 H new ATOM 0 HB3 TYR A 52 10.954 2.894 -3.632 1.00 0.29 H new ATOM 0 HD1 TYR A 52 8.879 3.064 -0.533 1.00 0.34 H new ATOM 0 HD2 TYR A 52 11.358 0.612 -3.037 1.00 0.41 H new ATOM 0 HE1 TYR A 52 8.236 1.069 0.790 1.00 0.37 H new ATOM 0 HE2 TYR A 52 10.721 -1.384 -1.712 1.00 0.45 H new ATOM 0 HH TYR A 52 9.528 -2.191 -0.006 1.00 0.43 H new ATOM 828 N CYS A 53 13.707 2.886 -2.476 1.00 0.27 N ATOM 829 CA CYS A 53 14.889 2.010 -2.228 1.00 0.32 C ATOM 830 C CYS A 53 15.738 2.547 -1.065 1.00 0.32 C ATOM 831 O CYS A 53 16.107 1.804 -0.177 1.00 0.38 O ATOM 832 CB CYS A 53 15.672 2.029 -3.544 1.00 0.35 C ATOM 833 SG CYS A 53 17.244 1.152 -3.337 1.00 0.50 S ATOM 0 H CYS A 53 13.673 3.311 -3.402 1.00 0.27 H new ATOM 0 HA CYS A 53 14.600 0.999 -1.942 1.00 0.32 H new ATOM 0 HB2 CYS A 53 15.085 1.560 -4.334 1.00 0.35 H new ATOM 0 HB3 CYS A 53 15.857 3.058 -3.853 1.00 0.35 H new ATOM 0 HG CYS A 53 17.902 1.170 -4.458 1.00 0.50 H new ATOM 839 N GLN A 54 16.061 3.818 -1.062 1.00 0.31 N ATOM 840 CA GLN A 54 16.905 4.367 0.052 1.00 0.35 C ATOM 841 C GLN A 54 16.084 4.632 1.335 1.00 0.32 C ATOM 842 O GLN A 54 16.567 4.405 2.431 1.00 0.36 O ATOM 843 CB GLN A 54 17.529 5.657 -0.503 1.00 0.40 C ATOM 844 CG GLN A 54 16.466 6.751 -0.681 1.00 0.37 C ATOM 845 CD GLN A 54 16.380 7.611 0.586 1.00 0.43 C ATOM 846 OE1 GLN A 54 15.302 7.965 1.019 1.00 0.49 O ATOM 847 NE2 GLN A 54 17.476 7.973 1.198 1.00 0.55 N ATOM 0 H GLN A 54 15.782 4.494 -1.773 1.00 0.31 H new ATOM 0 HA GLN A 54 17.668 3.650 0.355 1.00 0.35 H new ATOM 0 HB2 GLN A 54 18.308 6.009 0.174 1.00 0.40 H new ATOM 0 HB3 GLN A 54 18.008 5.451 -1.460 1.00 0.40 H new ATOM 0 HG2 GLN A 54 16.716 7.376 -1.538 1.00 0.37 H new ATOM 0 HG3 GLN A 54 15.497 6.297 -0.889 1.00 0.37 H new ATOM 0 HE21 GLN A 54 18.383 7.677 0.837 1.00 0.55 H new ATOM 0 HE22 GLN A 54 17.425 8.551 2.037 1.00 0.55 H new ATOM 856 N GLN A 55 14.865 5.113 1.223 1.00 0.27 N ATOM 857 CA GLN A 55 14.055 5.391 2.461 1.00 0.28 C ATOM 858 C GLN A 55 13.619 4.084 3.142 1.00 0.26 C ATOM 859 O GLN A 55 13.617 3.991 4.356 1.00 0.31 O ATOM 860 CB GLN A 55 12.832 6.220 2.020 1.00 0.28 C ATOM 861 CG GLN A 55 12.103 5.547 0.852 1.00 0.24 C ATOM 862 CD GLN A 55 10.827 4.866 1.349 1.00 0.28 C ATOM 863 OE1 GLN A 55 10.819 4.258 2.397 1.00 0.46 O ATOM 864 NE2 GLN A 55 9.742 4.940 0.631 1.00 0.33 N ATOM 0 H GLN A 55 14.399 5.324 0.340 1.00 0.27 H new ATOM 0 HA GLN A 55 14.648 5.939 3.193 1.00 0.28 H new ATOM 0 HB2 GLN A 55 12.148 6.340 2.860 1.00 0.28 H new ATOM 0 HB3 GLN A 55 13.153 7.219 1.726 1.00 0.28 H new ATOM 0 HG2 GLN A 55 11.856 6.288 0.092 1.00 0.24 H new ATOM 0 HG3 GLN A 55 12.756 4.813 0.381 1.00 0.24 H new ATOM 0 HE21 GLN A 55 9.748 5.452 -0.251 1.00 0.33 H new ATOM 0 HE22 GLN A 55 8.887 4.486 0.951 1.00 0.33 H new