USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 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 Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.613 X(o=-0.61,f=-0.41) 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 :FLIP amide:sc= -0.0553 F(o=-1.2,f=-0.055) USER MOD Single : A 55 GLN : amide:sc= -1.78 K(o=-1.8,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.386 1.819 -1.808 1.00 0.48 N ATOM 149 CA PHE A 11 -3.906 2.800 -2.832 1.00 0.46 C ATOM 150 C PHE A 11 -4.524 4.188 -2.606 1.00 0.43 C ATOM 151 O PHE A 11 -3.881 5.193 -2.825 1.00 0.50 O ATOM 152 CB PHE A 11 -4.357 2.231 -4.183 1.00 0.49 C ATOM 153 CG PHE A 11 -3.515 2.826 -5.289 1.00 0.42 C ATOM 154 CD1 PHE A 11 -3.657 4.178 -5.630 1.00 0.55 C ATOM 155 CD2 PHE A 11 -2.592 2.028 -5.972 1.00 0.40 C ATOM 156 CE1 PHE A 11 -2.876 4.728 -6.652 1.00 0.60 C ATOM 157 CE2 PHE A 11 -1.812 2.580 -6.996 1.00 0.42 C ATOM 158 CZ PHE A 11 -1.954 3.928 -7.334 1.00 0.50 C ATOM 0 HA PHE A 11 -2.825 2.930 -2.779 1.00 0.46 H new ATOM 0 HB2 PHE A 11 -4.261 1.145 -4.182 1.00 0.49 H new ATOM 0 HB3 PHE A 11 -5.410 2.457 -4.351 1.00 0.49 H new ATOM 0 HD1 PHE A 11 -4.370 4.795 -5.104 1.00 0.55 H new ATOM 0 HD2 PHE A 11 -2.481 0.986 -5.710 1.00 0.40 H new ATOM 0 HE1 PHE A 11 -2.985 5.770 -6.914 1.00 0.60 H new ATOM 0 HE2 PHE A 11 -1.100 1.963 -7.525 1.00 0.42 H new ATOM 0 HZ PHE A 11 -1.351 4.353 -8.123 1.00 0.50 H new ATOM 168 N ASP A 12 -5.764 4.254 -2.181 1.00 0.43 N ATOM 169 CA ASP A 12 -6.414 5.587 -1.956 1.00 0.46 C ATOM 170 C ASP A 12 -5.778 6.319 -0.764 1.00 0.41 C ATOM 171 O ASP A 12 -5.271 7.420 -0.903 1.00 0.41 O ATOM 172 CB ASP A 12 -7.887 5.275 -1.669 1.00 0.56 C ATOM 173 CG ASP A 12 -8.664 5.208 -2.986 1.00 0.69 C ATOM 174 OD1 ASP A 12 -9.036 6.257 -3.487 1.00 0.94 O ATOM 175 OD2 ASP A 12 -8.874 4.110 -3.473 1.00 0.91 O ATOM 0 H ASP A 12 -6.353 3.446 -1.981 1.00 0.43 H new ATOM 0 HA ASP A 12 -6.293 6.241 -2.819 1.00 0.46 H new ATOM 0 HB2 ASP A 12 -7.971 4.328 -1.137 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -8.313 6.043 -1.023 1.00 0.56 H new ATOM 180 N PHE A 13 -5.807 5.723 0.405 1.00 0.41 N ATOM 181 CA PHE A 13 -5.212 6.391 1.606 1.00 0.39 C ATOM 182 C PHE A 13 -3.696 6.569 1.430 1.00 0.32 C ATOM 183 O PHE A 13 -3.131 7.567 1.842 1.00 0.33 O ATOM 184 CB PHE A 13 -5.574 5.475 2.796 1.00 0.46 C ATOM 185 CG PHE A 13 -4.351 4.805 3.395 1.00 0.41 C ATOM 186 CD1 PHE A 13 -3.517 5.512 4.274 1.00 0.45 C ATOM 187 CD2 PHE A 13 -4.070 3.465 3.094 1.00 0.43 C ATOM 188 CE1 PHE A 13 -2.405 4.881 4.843 1.00 0.48 C ATOM 189 CE2 PHE A 13 -2.962 2.835 3.669 1.00 0.45 C ATOM 190 CZ PHE A 13 -2.129 3.543 4.542 1.00 0.46 C ATOM 0 H PHE A 13 -6.216 4.805 0.579 1.00 0.41 H new ATOM 0 HA PHE A 13 -5.599 7.397 1.765 1.00 0.39 H new ATOM 0 HB2 PHE A 13 -6.078 6.062 3.564 1.00 0.46 H new ATOM 0 HB3 PHE A 13 -6.278 4.712 2.464 1.00 0.46 H new ATOM 0 HD1 PHE A 13 -3.733 6.543 4.512 1.00 0.45 H new ATOM 0 HD2 PHE A 13 -4.710 2.919 2.417 1.00 0.43 H new ATOM 0 HE1 PHE A 13 -1.760 5.427 5.515 1.00 0.48 H new ATOM 0 HE2 PHE A 13 -2.749 1.801 3.439 1.00 0.45 H new ATOM 0 HZ PHE A 13 -1.272 3.056 4.984 1.00 0.46 H new ATOM 200 N LEU A 14 -3.031 5.624 0.811 1.00 0.29 N ATOM 201 CA LEU A 14 -1.562 5.778 0.612 1.00 0.24 C ATOM 202 C LEU A 14 -1.275 6.722 -0.557 1.00 0.21 C ATOM 203 O LEU A 14 -0.243 7.338 -0.596 1.00 0.22 O ATOM 204 CB LEU A 14 -1.010 4.379 0.316 1.00 0.26 C ATOM 205 CG LEU A 14 0.299 4.140 1.093 1.00 0.29 C ATOM 206 CD1 LEU A 14 1.061 5.453 1.311 1.00 0.34 C ATOM 207 CD2 LEU A 14 -0.038 3.522 2.449 1.00 0.44 C ATOM 0 H LEU A 14 -3.438 4.765 0.441 1.00 0.29 H new ATOM 0 HA LEU A 14 -1.092 6.207 1.497 1.00 0.24 H new ATOM 0 HB2 LEU A 14 -1.747 3.625 0.592 1.00 0.26 H new ATOM 0 HB3 LEU A 14 -0.830 4.271 -0.754 1.00 0.26 H new ATOM 0 HG LEU A 14 0.933 3.469 0.512 1.00 0.29 H new ATOM 0 HD11 LEU A 14 1.980 5.253 1.862 1.00 0.34 H new ATOM 0 HD12 LEU A 14 1.306 5.896 0.346 1.00 0.34 H new ATOM 0 HD13 LEU A 14 0.440 6.144 1.881 1.00 0.34 H new ATOM 0 HD21 LEU A 14 0.881 3.348 3.008 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -0.680 4.202 3.009 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -0.556 2.575 2.299 1.00 0.44 H new ATOM 219 N ALA A 15 -2.171 6.847 -1.509 1.00 0.24 N ATOM 220 CA ALA A 15 -1.905 7.773 -2.660 1.00 0.24 C ATOM 221 C ALA A 15 -1.477 9.148 -2.131 1.00 0.23 C ATOM 222 O ALA A 15 -0.450 9.681 -2.521 1.00 0.24 O ATOM 223 CB ALA A 15 -3.228 7.878 -3.425 1.00 0.31 C ATOM 0 H ALA A 15 -3.064 6.355 -1.540 1.00 0.24 H new ATOM 0 HA ALA A 15 -1.105 7.408 -3.303 1.00 0.24 H new ATOM 0 HB1 ALA A 15 -3.102 8.542 -4.280 1.00 0.31 H new ATOM 0 HB2 ALA A 15 -3.526 6.889 -3.774 1.00 0.31 H new ATOM 0 HB3 ALA A 15 -3.999 8.278 -2.766 1.00 0.31 H new ATOM 229 N ARG A 16 -2.245 9.716 -1.230 1.00 0.25 N ATOM 230 CA ARG A 16 -1.872 11.048 -0.660 1.00 0.26 C ATOM 231 C ARG A 16 -0.652 10.912 0.270 1.00 0.23 C ATOM 232 O ARG A 16 0.143 11.825 0.390 1.00 0.26 O ATOM 233 CB ARG A 16 -3.112 11.538 0.110 1.00 0.33 C ATOM 234 CG ARG A 16 -3.384 10.640 1.325 1.00 0.40 C ATOM 235 CD ARG A 16 -4.851 10.198 1.323 1.00 0.62 C ATOM 236 NE ARG A 16 -5.602 11.342 1.915 1.00 0.95 N ATOM 237 CZ ARG A 16 -6.002 11.288 3.159 1.00 1.46 C ATOM 238 NH1 ARG A 16 -7.149 10.736 3.452 1.00 1.90 N ATOM 239 NH2 ARG A 16 -5.254 11.787 4.108 1.00 1.91 N ATOM 0 H ARG A 16 -3.110 9.316 -0.867 1.00 0.25 H new ATOM 0 HA ARG A 16 -1.590 11.758 -1.437 1.00 0.26 H new ATOM 0 HB2 ARG A 16 -2.960 12.566 0.438 1.00 0.33 H new ATOM 0 HB3 ARG A 16 -3.980 11.539 -0.550 1.00 0.33 H new ATOM 0 HG2 ARG A 16 -2.731 9.767 1.298 1.00 0.40 H new ATOM 0 HG3 ARG A 16 -3.158 11.179 2.245 1.00 0.40 H new ATOM 0 HD2 ARG A 16 -5.196 9.981 0.312 1.00 0.62 H new ATOM 0 HD3 ARG A 16 -4.990 9.290 1.909 1.00 0.62 H new ATOM 0 HE ARG A 16 -5.804 12.167 1.350 1.00 0.95 H new ATOM 0 HH11 ARG A 16 -7.732 10.347 2.711 1.00 1.90 H new ATOM 0 HH12 ARG A 16 -7.462 10.694 4.422 1.00 1.90 H new ATOM 0 HH21 ARG A 16 -4.359 12.218 3.878 1.00 1.91 H new ATOM 0 HH22 ARG A 16 -5.566 11.745 5.078 1.00 1.91 H new ATOM 253 N SER A 17 -0.489 9.777 0.916 1.00 0.22 N ATOM 254 CA SER A 17 0.690 9.591 1.821 1.00 0.24 C ATOM 255 C SER A 17 1.950 9.264 1.003 1.00 0.22 C ATOM 256 O SER A 17 3.042 9.641 1.371 1.00 0.32 O ATOM 257 CB SER A 17 0.322 8.421 2.737 1.00 0.29 C ATOM 258 OG SER A 17 0.155 8.900 4.065 1.00 0.77 O ATOM 0 H SER A 17 -1.119 8.977 0.855 1.00 0.22 H new ATOM 0 HA SER A 17 0.910 10.494 2.390 1.00 0.24 H new ATOM 0 HB2 SER A 17 -0.597 7.948 2.390 1.00 0.29 H new ATOM 0 HB3 SER A 17 1.103 7.661 2.707 1.00 0.29 H new ATOM 0 HG SER A 17 -0.082 8.154 4.654 1.00 0.77 H new ATOM 264 N PHE A 18 1.801 8.570 -0.105 1.00 0.19 N ATOM 265 CA PHE A 18 2.981 8.218 -0.960 1.00 0.21 C ATOM 266 C PHE A 18 3.744 9.492 -1.332 1.00 0.24 C ATOM 267 O PHE A 18 4.948 9.575 -1.171 1.00 0.31 O ATOM 268 CB PHE A 18 2.398 7.575 -2.226 1.00 0.20 C ATOM 269 CG PHE A 18 2.441 6.067 -2.116 1.00 0.20 C ATOM 270 CD1 PHE A 18 3.670 5.397 -2.040 1.00 0.23 C ATOM 271 CD2 PHE A 18 1.250 5.337 -2.096 1.00 0.21 C ATOM 272 CE1 PHE A 18 3.702 3.999 -1.941 1.00 0.25 C ATOM 273 CE2 PHE A 18 1.282 3.944 -1.999 1.00 0.22 C ATOM 274 CZ PHE A 18 2.502 3.274 -1.922 1.00 0.24 C ATOM 0 H PHE A 18 0.905 8.231 -0.454 1.00 0.19 H new ATOM 0 HA PHE A 18 3.671 7.549 -0.446 1.00 0.21 H new ATOM 0 HB2 PHE A 18 1.370 7.907 -2.370 1.00 0.20 H new ATOM 0 HB3 PHE A 18 2.963 7.899 -3.100 1.00 0.20 H new ATOM 0 HD1 PHE A 18 4.593 5.958 -2.058 1.00 0.23 H new ATOM 0 HD2 PHE A 18 0.302 5.851 -2.156 1.00 0.21 H new ATOM 0 HE1 PHE A 18 4.648 3.482 -1.880 1.00 0.25 H new ATOM 0 HE2 PHE A 18 0.359 3.384 -1.984 1.00 0.22 H new ATOM 0 HZ PHE A 18 2.523 2.197 -1.848 1.00 0.24 H new ATOM 284 N ALA A 19 3.041 10.490 -1.822 1.00 0.24 N ATOM 285 CA ALA A 19 3.708 11.775 -2.198 1.00 0.30 C ATOM 286 C ALA A 19 4.296 12.450 -0.949 1.00 0.31 C ATOM 287 O ALA A 19 5.366 13.028 -0.995 1.00 0.39 O ATOM 288 CB ALA A 19 2.603 12.641 -2.809 1.00 0.32 C ATOM 0 H ALA A 19 2.033 10.467 -1.977 1.00 0.24 H new ATOM 0 HA ALA A 19 4.531 11.622 -2.896 1.00 0.30 H new ATOM 0 HB1 ALA A 19 3.019 13.603 -3.110 1.00 0.32 H new ATOM 0 HB2 ALA A 19 2.186 12.137 -3.681 1.00 0.32 H new ATOM 0 HB3 ALA A 19 1.816 12.800 -2.072 1.00 0.32 H new ATOM 294 N ARG A 20 3.605 12.370 0.169 1.00 0.29 N ATOM 295 CA ARG A 20 4.123 12.995 1.431 1.00 0.33 C ATOM 296 C ARG A 20 5.366 12.243 1.926 1.00 0.33 C ATOM 297 O ARG A 20 6.311 12.841 2.407 1.00 0.40 O ATOM 298 CB ARG A 20 2.983 12.862 2.445 1.00 0.36 C ATOM 299 CG ARG A 20 3.050 14.018 3.445 1.00 0.53 C ATOM 300 CD ARG A 20 1.639 14.355 3.939 1.00 1.13 C ATOM 301 NE ARG A 20 1.082 15.287 2.916 1.00 1.59 N ATOM 302 CZ ARG A 20 0.350 14.826 1.935 1.00 2.15 C ATOM 303 NH1 ARG A 20 -0.900 14.507 2.146 1.00 2.71 N ATOM 304 NH2 ARG A 20 0.870 14.682 0.743 1.00 2.45 N ATOM 0 H ARG A 20 2.705 11.899 0.260 1.00 0.29 H new ATOM 0 HA ARG A 20 4.416 14.034 1.281 1.00 0.33 H new ATOM 0 HB2 ARG A 20 2.022 12.868 1.930 1.00 0.36 H new ATOM 0 HB3 ARG A 20 3.058 11.909 2.969 1.00 0.36 H new ATOM 0 HG2 ARG A 20 3.686 13.746 4.288 1.00 0.53 H new ATOM 0 HG3 ARG A 20 3.500 14.893 2.975 1.00 0.53 H new ATOM 0 HD2 ARG A 20 1.028 13.457 4.029 1.00 1.13 H new ATOM 0 HD3 ARG A 20 1.667 14.821 4.924 1.00 1.13 H new ATOM 0 HE ARG A 20 1.273 16.287 2.982 1.00 1.59 H new ATOM 0 HH11 ARG A 20 -1.305 14.618 3.076 1.00 2.71 H new ATOM 0 HH12 ARG A 20 -1.471 14.148 1.381 1.00 2.71 H new ATOM 0 HH21 ARG A 20 1.846 14.929 0.579 1.00 2.45 H new ATOM 0 HH22 ARG A 20 0.299 14.322 -0.022 1.00 2.45 H new ATOM 318 N MET A 21 5.371 10.936 1.800 1.00 0.32 N ATOM 319 CA MET A 21 6.550 10.128 2.249 1.00 0.34 C ATOM 320 C MET A 21 7.780 10.458 1.389 1.00 0.39 C ATOM 321 O MET A 21 8.904 10.247 1.800 1.00 0.47 O ATOM 322 CB MET A 21 6.136 8.666 2.052 1.00 0.35 C ATOM 323 CG MET A 21 4.980 8.322 2.997 1.00 0.40 C ATOM 324 SD MET A 21 5.636 7.633 4.535 1.00 0.71 S ATOM 325 CE MET A 21 4.790 8.760 5.671 1.00 1.05 C ATOM 0 H MET A 21 4.605 10.392 1.403 1.00 0.32 H new ATOM 0 HA MET A 21 6.819 10.338 3.284 1.00 0.34 H new ATOM 0 HB2 MET A 21 5.834 8.500 1.018 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.984 8.009 2.246 1.00 0.35 H new ATOM 0 HG2 MET A 21 4.392 9.215 3.209 1.00 0.40 H new ATOM 0 HG3 MET A 21 4.310 7.605 2.522 1.00 0.40 H new ATOM 0 HE1 MET A 21 5.057 8.510 6.698 1.00 1.05 H new ATOM 0 HE2 MET A 21 5.091 9.786 5.457 1.00 1.05 H new ATOM 0 HE3 MET A 21 3.712 8.664 5.543 1.00 1.05 H new ATOM 335 N HIS A 22 7.572 10.982 0.201 1.00 0.40 N ATOM 336 CA HIS A 22 8.720 11.339 -0.689 1.00 0.50 C ATOM 337 C HIS A 22 9.594 12.418 -0.034 1.00 0.54 C ATOM 338 O HIS A 22 10.808 12.373 -0.110 1.00 0.65 O ATOM 339 CB HIS A 22 8.077 11.872 -1.970 1.00 0.53 C ATOM 340 CG HIS A 22 9.087 11.860 -3.083 1.00 0.62 C ATOM 341 ND1 HIS A 22 9.740 13.008 -3.501 1.00 1.09 N ATOM 342 CD2 HIS A 22 9.568 10.846 -3.872 1.00 0.56 C ATOM 343 CE1 HIS A 22 10.571 12.659 -4.500 1.00 1.08 C ATOM 344 NE2 HIS A 22 10.506 11.353 -4.766 1.00 0.73 N ATOM 0 H HIS A 22 6.650 11.177 -0.189 1.00 0.40 H new ATOM 0 HA HIS A 22 9.370 10.485 -0.882 1.00 0.50 H new ATOM 0 HB2 HIS A 22 7.217 11.259 -2.239 1.00 0.53 H new ATOM 0 HB3 HIS A 22 7.709 12.885 -1.810 1.00 0.53 H new ATOM 0 HD2 HIS A 22 9.265 9.811 -3.809 1.00 0.56 H new ATOM 0 HE1 HIS A 22 11.213 13.352 -5.023 1.00 1.08 H new ATOM 0 HE2 HIS A 22 11.031 10.837 -5.472 1.00 0.73 H new ATOM 352 N ALA A 23 8.984 13.386 0.607 1.00 0.57 N ATOM 353 CA ALA A 23 9.775 14.473 1.266 1.00 0.67 C ATOM 354 C ALA A 23 10.255 14.034 2.659 1.00 0.58 C ATOM 355 O ALA A 23 11.287 14.477 3.129 1.00 0.67 O ATOM 356 CB ALA A 23 8.809 15.654 1.382 1.00 0.87 C ATOM 0 H ALA A 23 7.972 13.470 0.702 1.00 0.57 H new ATOM 0 HA ALA A 23 10.668 14.726 0.695 1.00 0.67 H new ATOM 0 HB1 ALA A 23 9.316 16.494 1.857 1.00 0.87 H new ATOM 0 HB2 ALA A 23 8.473 15.948 0.388 1.00 0.87 H new ATOM 0 HB3 ALA A 23 7.948 15.362 1.984 1.00 0.87 H new ATOM 362 N GLU A 24 9.516 13.177 3.325 1.00 0.55 N ATOM 363 CA GLU A 24 9.934 12.721 4.691 1.00 0.56 C ATOM 364 C GLU A 24 10.971 11.591 4.604 1.00 0.47 C ATOM 365 O GLU A 24 11.780 11.417 5.496 1.00 0.56 O ATOM 366 CB GLU A 24 8.653 12.204 5.350 1.00 0.71 C ATOM 367 CG GLU A 24 7.743 13.379 5.710 1.00 0.76 C ATOM 368 CD GLU A 24 6.449 12.845 6.331 1.00 1.00 C ATOM 369 OE1 GLU A 24 5.526 12.570 5.581 1.00 1.50 O ATOM 370 OE2 GLU A 24 6.404 12.718 7.543 1.00 1.48 O ATOM 0 H GLU A 24 8.644 12.774 2.983 1.00 0.55 H new ATOM 0 HA GLU A 24 10.397 13.530 5.256 1.00 0.56 H new ATOM 0 HB2 GLU A 24 8.134 11.525 4.674 1.00 0.71 H new ATOM 0 HB3 GLU A 24 8.899 11.635 6.247 1.00 0.71 H new ATOM 0 HG2 GLU A 24 8.248 14.044 6.410 1.00 0.76 H new ATOM 0 HG3 GLU A 24 7.518 13.965 4.819 1.00 0.76 H new ATOM 649 N THR A 43 5.968 5.614 -14.912 1.00 0.37 N ATOM 650 CA THR A 43 6.504 6.989 -14.667 1.00 0.33 C ATOM 651 C THR A 43 6.494 7.277 -13.157 1.00 0.28 C ATOM 652 O THR A 43 7.474 7.744 -12.597 1.00 0.29 O ATOM 653 CB THR A 43 5.546 7.920 -15.431 1.00 0.46 C ATOM 654 OG1 THR A 43 5.985 8.034 -16.778 1.00 1.26 O ATOM 655 CG2 THR A 43 5.513 9.314 -14.793 1.00 0.80 C ATOM 0 HA THR A 43 7.533 7.121 -15.003 1.00 0.33 H new ATOM 0 HB THR A 43 4.543 7.496 -15.392 1.00 0.46 H new ATOM 0 HG1 THR A 43 5.378 8.625 -17.271 1.00 1.26 H new ATOM 0 HG21 THR A 43 4.829 9.953 -15.351 1.00 0.80 H new ATOM 0 HG22 THR A 43 5.174 9.234 -13.760 1.00 0.80 H new ATOM 0 HG23 THR A 43 6.513 9.747 -14.814 1.00 0.80 H new ATOM 663 N TRP A 44 5.393 6.992 -12.498 1.00 0.27 N ATOM 664 CA TRP A 44 5.310 7.235 -11.026 1.00 0.25 C ATOM 665 C TRP A 44 6.418 6.466 -10.294 1.00 0.24 C ATOM 666 O TRP A 44 7.131 7.031 -9.490 1.00 0.28 O ATOM 667 CB TRP A 44 3.919 6.736 -10.607 1.00 0.29 C ATOM 668 CG TRP A 44 3.894 6.501 -9.128 1.00 0.28 C ATOM 669 CD1 TRP A 44 4.147 5.314 -8.538 1.00 0.32 C ATOM 670 CD2 TRP A 44 3.625 7.447 -8.049 1.00 0.27 C ATOM 671 NE1 TRP A 44 4.045 5.463 -7.167 1.00 0.32 N ATOM 672 CE2 TRP A 44 3.725 6.759 -6.816 1.00 0.30 C ATOM 673 CE3 TRP A 44 3.306 8.818 -8.020 1.00 0.31 C ATOM 674 CZ2 TRP A 44 3.515 7.405 -5.598 1.00 0.34 C ATOM 675 CZ3 TRP A 44 3.094 9.472 -6.791 1.00 0.37 C ATOM 676 CH2 TRP A 44 3.200 8.766 -5.586 1.00 0.37 C ATOM 0 H TRP A 44 4.550 6.602 -12.919 1.00 0.27 H new ATOM 0 HA TRP A 44 5.446 8.287 -10.776 1.00 0.25 H new ATOM 0 HB2 TRP A 44 3.161 7.469 -10.882 1.00 0.29 H new ATOM 0 HB3 TRP A 44 3.678 5.814 -11.136 1.00 0.29 H new ATOM 0 HD1 TRP A 44 4.390 4.396 -9.053 1.00 0.32 H new ATOM 0 HE1 TRP A 44 4.189 4.707 -6.497 1.00 0.32 H new ATOM 0 HE3 TRP A 44 3.224 9.371 -8.944 1.00 0.31 H new ATOM 0 HZ2 TRP A 44 3.595 6.857 -4.671 1.00 0.34 H new ATOM 0 HZ3 TRP A 44 2.848 10.524 -6.778 1.00 0.37 H new ATOM 0 HH2 TRP A 44 3.038 9.274 -4.647 1.00 0.37 H new ATOM 687 N PHE A 45 6.569 5.186 -10.557 1.00 0.25 N ATOM 688 CA PHE A 45 7.636 4.413 -9.853 1.00 0.26 C ATOM 689 C PHE A 45 9.028 4.861 -10.302 1.00 0.26 C ATOM 690 O PHE A 45 9.980 4.649 -9.602 1.00 0.27 O ATOM 691 CB PHE A 45 7.421 2.931 -10.183 1.00 0.28 C ATOM 692 CG PHE A 45 7.940 2.069 -9.036 1.00 0.29 C ATOM 693 CD1 PHE A 45 8.619 2.652 -7.949 1.00 0.30 C ATOM 694 CD2 PHE A 45 7.732 0.685 -9.055 1.00 0.34 C ATOM 695 CE1 PHE A 45 9.077 1.855 -6.896 1.00 0.31 C ATOM 696 CE2 PHE A 45 8.196 -0.111 -7.999 1.00 0.38 C ATOM 697 CZ PHE A 45 8.867 0.475 -6.919 1.00 0.35 C ATOM 0 H PHE A 45 6.006 4.653 -11.220 1.00 0.25 H new ATOM 0 HA PHE A 45 7.575 4.584 -8.778 1.00 0.26 H new ATOM 0 HB2 PHE A 45 6.361 2.735 -10.348 1.00 0.28 H new ATOM 0 HB3 PHE A 45 7.940 2.675 -11.107 1.00 0.28 H new ATOM 0 HD1 PHE A 45 8.787 3.719 -7.929 1.00 0.30 H new ATOM 0 HD2 PHE A 45 7.213 0.230 -9.885 1.00 0.34 H new ATOM 0 HE1 PHE A 45 9.594 2.308 -6.063 1.00 0.31 H new ATOM 0 HE2 PHE A 45 8.036 -1.179 -8.018 1.00 0.38 H new ATOM 0 HZ PHE A 45 9.222 -0.140 -6.105 1.00 0.35 H new ATOM 707 N CYS A 46 9.169 5.490 -11.443 1.00 0.28 N ATOM 708 CA CYS A 46 10.534 5.947 -11.855 1.00 0.30 C ATOM 709 C CYS A 46 11.098 6.849 -10.745 1.00 0.29 C ATOM 710 O CYS A 46 12.150 6.583 -10.176 1.00 0.31 O ATOM 711 CB CYS A 46 10.332 6.733 -13.154 1.00 0.33 C ATOM 712 SG CYS A 46 11.895 6.814 -14.063 1.00 0.78 S ATOM 0 H CYS A 46 8.415 5.704 -12.096 1.00 0.28 H new ATOM 0 HA CYS A 46 11.234 5.125 -12.009 1.00 0.30 H new ATOM 0 HB2 CYS A 46 9.568 6.254 -13.766 1.00 0.33 H new ATOM 0 HB3 CYS A 46 9.977 7.739 -12.931 1.00 0.33 H new ATOM 0 HG CYS A 46 11.721 7.479 -15.166 1.00 0.78 H new ATOM 718 N ALA A 47 10.375 7.891 -10.409 1.00 0.29 N ATOM 719 CA ALA A 47 10.824 8.806 -9.315 1.00 0.31 C ATOM 720 C ALA A 47 10.606 8.146 -7.942 1.00 0.29 C ATOM 721 O ALA A 47 11.264 8.483 -6.976 1.00 0.32 O ATOM 722 CB ALA A 47 9.950 10.055 -9.453 1.00 0.36 C ATOM 0 H ALA A 47 9.490 8.147 -10.848 1.00 0.29 H new ATOM 0 HA ALA A 47 11.886 9.042 -9.389 1.00 0.31 H new ATOM 0 HB1 ALA A 47 10.221 10.776 -8.682 1.00 0.36 H new ATOM 0 HB2 ALA A 47 10.104 10.500 -10.436 1.00 0.36 H new ATOM 0 HB3 ALA A 47 8.901 9.780 -9.340 1.00 0.36 H new ATOM 728 N ARG A 48 9.693 7.202 -7.852 1.00 0.28 N ATOM 729 CA ARG A 48 9.439 6.513 -6.546 1.00 0.29 C ATOM 730 C ARG A 48 10.371 5.299 -6.385 1.00 0.29 C ATOM 731 O ARG A 48 10.483 4.734 -5.315 1.00 0.33 O ATOM 732 CB ARG A 48 7.976 6.057 -6.607 1.00 0.30 C ATOM 733 CG ARG A 48 7.087 7.072 -5.882 1.00 0.37 C ATOM 734 CD ARG A 48 6.919 8.329 -6.744 1.00 0.35 C ATOM 735 NE ARG A 48 7.394 9.451 -5.886 1.00 0.49 N ATOM 736 CZ ARG A 48 6.563 10.053 -5.075 1.00 0.52 C ATOM 737 NH1 ARG A 48 6.340 9.561 -3.884 1.00 0.55 N ATOM 738 NH2 ARG A 48 5.958 11.148 -5.457 1.00 0.64 N ATOM 0 H ARG A 48 9.114 6.881 -8.628 1.00 0.28 H new ATOM 0 HA ARG A 48 9.627 7.171 -5.698 1.00 0.29 H new ATOM 0 HB2 ARG A 48 7.659 5.958 -7.645 1.00 0.30 H new ATOM 0 HB3 ARG A 48 7.872 5.074 -6.147 1.00 0.30 H new ATOM 0 HG2 ARG A 48 6.112 6.631 -5.673 1.00 0.37 H new ATOM 0 HG3 ARG A 48 7.530 7.336 -4.922 1.00 0.37 H new ATOM 0 HD2 ARG A 48 7.503 8.259 -7.662 1.00 0.35 H new ATOM 0 HD3 ARG A 48 5.879 8.470 -7.038 1.00 0.35 H new ATOM 0 HE ARG A 48 8.368 9.750 -5.931 1.00 0.49 H new ATOM 0 HH11 ARG A 48 6.814 8.708 -3.588 1.00 0.55 H new ATOM 0 HH12 ARG A 48 5.692 10.030 -3.251 1.00 0.55 H new ATOM 0 HH21 ARG A 48 6.135 11.531 -6.386 1.00 0.64 H new ATOM 0 HH22 ARG A 48 5.310 11.619 -4.826 1.00 0.64 H new ATOM 752 N TYR A 49 11.045 4.906 -7.438 1.00 0.29 N ATOM 753 CA TYR A 49 11.979 3.745 -7.362 1.00 0.31 C ATOM 754 C TYR A 49 13.213 4.178 -6.596 1.00 0.30 C ATOM 755 O TYR A 49 13.594 3.588 -5.605 1.00 0.33 O ATOM 756 CB TYR A 49 12.375 3.451 -8.812 1.00 0.33 C ATOM 757 CG TYR A 49 11.733 2.170 -9.299 1.00 0.36 C ATOM 758 CD1 TYR A 49 11.847 0.995 -8.546 1.00 0.40 C ATOM 759 CD2 TYR A 49 11.037 2.155 -10.514 1.00 0.41 C ATOM 760 CE1 TYR A 49 11.262 -0.191 -9.005 1.00 0.45 C ATOM 761 CE2 TYR A 49 10.454 0.969 -10.974 1.00 0.45 C ATOM 762 CZ TYR A 49 10.567 -0.204 -10.220 1.00 0.46 C ATOM 763 OH TYR A 49 9.990 -1.374 -10.673 1.00 0.53 O ATOM 0 H TYR A 49 10.986 5.347 -8.356 1.00 0.29 H new ATOM 0 HA TYR A 49 11.535 2.878 -6.873 1.00 0.31 H new ATOM 0 HB2 TYR A 49 12.072 4.280 -9.451 1.00 0.33 H new ATOM 0 HB3 TYR A 49 13.459 3.370 -8.888 1.00 0.33 H new ATOM 0 HD1 TYR A 49 12.387 1.004 -7.611 1.00 0.40 H new ATOM 0 HD2 TYR A 49 10.950 3.060 -11.097 1.00 0.41 H new ATOM 0 HE1 TYR A 49 11.347 -1.096 -8.422 1.00 0.45 H new ATOM 0 HE2 TYR A 49 9.917 0.959 -11.911 1.00 0.45 H new ATOM 0 HH TYR A 49 9.546 -1.209 -11.531 1.00 0.53 H new ATOM 773 N ALA A 50 13.826 5.228 -7.068 1.00 0.29 N ATOM 774 CA ALA A 50 15.043 5.764 -6.407 1.00 0.30 C ATOM 775 C ALA A 50 14.701 6.272 -5.009 1.00 0.28 C ATOM 776 O ALA A 50 15.387 5.981 -4.047 1.00 0.31 O ATOM 777 CB ALA A 50 15.448 6.919 -7.294 1.00 0.33 C ATOM 0 H ALA A 50 13.528 5.743 -7.897 1.00 0.29 H new ATOM 0 HA ALA A 50 15.829 5.018 -6.289 1.00 0.30 H new ATOM 0 HB1 ALA A 50 16.345 7.389 -6.892 1.00 0.33 H new ATOM 0 HB2 ALA A 50 15.651 6.552 -8.300 1.00 0.33 H new ATOM 0 HB3 ALA A 50 14.640 7.650 -7.331 1.00 0.33 H new ATOM 783 N TRP A 51 13.633 7.022 -4.894 1.00 0.27 N ATOM 784 CA TRP A 51 13.219 7.546 -3.562 1.00 0.26 C ATOM 785 C TRP A 51 13.049 6.372 -2.600 1.00 0.25 C ATOM 786 O TRP A 51 13.658 6.336 -1.555 1.00 0.28 O ATOM 787 CB TRP A 51 11.889 8.261 -3.823 1.00 0.27 C ATOM 788 CG TRP A 51 11.008 8.202 -2.605 1.00 0.25 C ATOM 789 CD1 TRP A 51 11.223 8.863 -1.442 1.00 0.30 C ATOM 790 CD2 TRP A 51 9.781 7.441 -2.418 1.00 0.24 C ATOM 791 NE1 TRP A 51 10.202 8.552 -0.557 1.00 0.28 N ATOM 792 CE2 TRP A 51 9.286 7.682 -1.116 1.00 0.24 C ATOM 793 CE3 TRP A 51 9.056 6.574 -3.250 1.00 0.30 C ATOM 794 CZ2 TRP A 51 8.108 7.079 -0.660 1.00 0.25 C ATOM 795 CZ3 TRP A 51 7.877 5.969 -2.796 1.00 0.34 C ATOM 796 CH2 TRP A 51 7.403 6.223 -1.505 1.00 0.30 C ATOM 0 H TRP A 51 13.030 7.293 -5.670 1.00 0.27 H new ATOM 0 HA TRP A 51 13.945 8.223 -3.112 1.00 0.26 H new ATOM 0 HB2 TRP A 51 12.076 9.300 -4.093 1.00 0.27 H new ATOM 0 HB3 TRP A 51 11.381 7.798 -4.669 1.00 0.27 H new ATOM 0 HD1 TRP A 51 12.053 9.523 -1.238 1.00 0.30 H new ATOM 0 HE1 TRP A 51 10.135 8.921 0.392 1.00 0.28 H new ATOM 0 HE3 TRP A 51 9.410 6.371 -4.250 1.00 0.30 H new ATOM 0 HZ2 TRP A 51 7.748 7.275 0.339 1.00 0.25 H new ATOM 0 HZ3 TRP A 51 7.331 5.302 -3.447 1.00 0.34 H new ATOM 0 HH2 TRP A 51 6.491 5.756 -1.163 1.00 0.30 H new ATOM 807 N TYR A 52 12.242 5.406 -2.963 1.00 0.25 N ATOM 808 CA TYR A 52 12.046 4.221 -2.080 1.00 0.26 C ATOM 809 C TYR A 52 13.381 3.498 -1.872 1.00 0.27 C ATOM 810 O TYR A 52 13.673 3.020 -0.797 1.00 0.30 O ATOM 811 CB TYR A 52 11.061 3.313 -2.821 1.00 0.28 C ATOM 812 CG TYR A 52 10.863 2.047 -2.023 1.00 0.29 C ATOM 813 CD1 TYR A 52 11.738 0.966 -2.195 1.00 0.41 C ATOM 814 CD2 TYR A 52 9.815 1.961 -1.103 1.00 0.32 C ATOM 815 CE1 TYR A 52 11.562 -0.201 -1.444 1.00 0.46 C ATOM 816 CE2 TYR A 52 9.638 0.794 -0.352 1.00 0.38 C ATOM 817 CZ TYR A 52 10.510 -0.289 -0.524 1.00 0.41 C ATOM 818 OH TYR A 52 10.337 -1.441 0.214 1.00 0.49 O ATOM 0 H TYR A 52 11.711 5.389 -3.834 1.00 0.25 H new ATOM 0 HA TYR A 52 11.670 4.503 -1.096 1.00 0.26 H new ATOM 0 HB2 TYR A 52 10.108 3.824 -2.958 1.00 0.28 H new ATOM 0 HB3 TYR A 52 11.442 3.076 -3.814 1.00 0.28 H new ATOM 0 HD1 TYR A 52 12.547 1.034 -2.907 1.00 0.41 H new ATOM 0 HD2 TYR A 52 9.142 2.795 -0.972 1.00 0.32 H new ATOM 0 HE1 TYR A 52 12.237 -1.034 -1.574 1.00 0.46 H new ATOM 0 HE2 TYR A 52 8.829 0.728 0.360 1.00 0.38 H new ATOM 0 HH TYR A 52 9.563 -1.337 0.806 1.00 0.49 H new ATOM 828 N CYS A 53 14.185 3.414 -2.899 1.00 0.29 N ATOM 829 CA CYS A 53 15.498 2.716 -2.779 1.00 0.32 C ATOM 830 C CYS A 53 16.360 3.344 -1.674 1.00 0.32 C ATOM 831 O CYS A 53 16.928 2.642 -0.862 1.00 0.37 O ATOM 832 CB CYS A 53 16.155 2.879 -4.152 1.00 0.34 C ATOM 833 SG CYS A 53 17.829 2.189 -4.118 1.00 0.43 S ATOM 0 H CYS A 53 13.987 3.802 -3.821 1.00 0.29 H new ATOM 0 HA CYS A 53 15.380 1.668 -2.504 1.00 0.32 H new ATOM 0 HB2 CYS A 53 15.559 2.374 -4.912 1.00 0.34 H new ATOM 0 HB3 CYS A 53 16.192 3.934 -4.424 1.00 0.34 H new ATOM 0 HG CYS A 53 18.380 2.329 -5.287 1.00 0.43 H new ATOM 839 N GLN A 54 16.473 4.651 -1.634 1.00 0.30 N ATOM 840 CA GLN A 54 17.321 5.291 -0.573 1.00 0.31 C ATOM 841 C GLN A 54 16.582 5.402 0.780 1.00 0.29 C ATOM 842 O GLN A 54 17.186 5.229 1.824 1.00 0.33 O ATOM 843 CB GLN A 54 17.708 6.674 -1.125 1.00 0.34 C ATOM 844 CG GLN A 54 16.466 7.554 -1.323 1.00 0.32 C ATOM 845 CD GLN A 54 16.506 8.744 -0.355 1.00 0.38 C ATOM 846 OE1 GLN A 54 16.945 8.575 0.866 1.00 0.54 O flip ATOM 847 NE2 GLN A 54 16.131 9.842 -0.715 1.00 0.39 N flip ATOM 0 H GLN A 54 16.021 5.297 -2.281 1.00 0.30 H new ATOM 0 HA GLN A 54 18.202 4.685 -0.361 1.00 0.31 H new ATOM 0 HB2 GLN A 54 18.399 7.163 -0.439 1.00 0.34 H new ATOM 0 HB3 GLN A 54 18.231 6.557 -2.074 1.00 0.34 H new ATOM 0 HG2 GLN A 54 16.424 7.913 -2.351 1.00 0.32 H new ATOM 0 HG3 GLN A 54 15.563 6.967 -1.153 1.00 0.32 H new ATOM 0 HE21 GLN A 54 15.788 9.977 -1.666 1.00 0.39 H new ATOM 0 HE22 GLN A 54 16.159 10.629 -0.066 1.00 0.39 H new ATOM 856 N GLN A 55 15.298 5.691 0.787 1.00 0.27 N ATOM 857 CA GLN A 55 14.572 5.815 2.099 1.00 0.26 C ATOM 858 C GLN A 55 14.404 4.444 2.771 1.00 0.27 C ATOM 859 O GLN A 55 14.549 4.325 3.972 1.00 0.30 O ATOM 860 CB GLN A 55 13.207 6.459 1.796 1.00 0.26 C ATOM 861 CG GLN A 55 12.454 5.673 0.718 1.00 0.25 C ATOM 862 CD GLN A 55 11.322 4.861 1.350 1.00 0.29 C ATOM 863 OE1 GLN A 55 11.472 4.317 2.426 1.00 0.37 O ATOM 864 NE2 GLN A 55 10.185 4.753 0.719 1.00 0.32 N ATOM 0 H GLN A 55 14.728 5.844 -0.045 1.00 0.27 H new ATOM 0 HA GLN A 55 15.140 6.430 2.797 1.00 0.26 H new ATOM 0 HB2 GLN A 55 12.609 6.497 2.707 1.00 0.26 H new ATOM 0 HB3 GLN A 55 13.352 7.488 1.466 1.00 0.26 H new ATOM 0 HG2 GLN A 55 12.048 6.359 -0.026 1.00 0.25 H new ATOM 0 HG3 GLN A 55 13.141 5.007 0.196 1.00 0.25 H new ATOM 0 HE21 GLN A 55 10.058 5.209 -0.184 1.00 0.32 H new ATOM 0 HE22 GLN A 55 9.423 4.212 1.129 1.00 0.32 H new