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 Set 1.1: A 17 SER OG : rot 180:sc= 0.0121 USER MOD Set 1.2: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HE2:sc= -0.183 K(o=-0.18,f=-1.3) 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= -1.71 K(o=-1.7,f=-3.3!) USER MOD Single : A 55 GLN : amide:sc= -1.7 K(o=-1.7,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 11 -4.334 2.310 -2.313 1.00 0.41 N ATOM 149 CA PHE A 11 -4.064 3.251 -3.445 1.00 0.43 C ATOM 150 C PHE A 11 -4.684 4.628 -3.176 1.00 0.44 C ATOM 151 O PHE A 11 -4.187 5.630 -3.642 1.00 0.53 O ATOM 152 CB PHE A 11 -4.705 2.614 -4.682 1.00 0.42 C ATOM 153 CG PHE A 11 -3.695 2.581 -5.803 1.00 0.41 C ATOM 154 CD1 PHE A 11 -3.134 3.775 -6.273 1.00 0.55 C ATOM 155 CD2 PHE A 11 -3.315 1.358 -6.370 1.00 0.48 C ATOM 156 CE1 PHE A 11 -2.194 3.747 -7.309 1.00 0.66 C ATOM 157 CE2 PHE A 11 -2.376 1.332 -7.406 1.00 0.58 C ATOM 158 CZ PHE A 11 -1.816 2.526 -7.876 1.00 0.63 C ATOM 0 HA PHE A 11 -2.994 3.408 -3.578 1.00 0.43 H new ATOM 0 HB2 PHE A 11 -5.043 1.604 -4.452 1.00 0.42 H new ATOM 0 HB3 PHE A 11 -5.584 3.183 -4.985 1.00 0.42 H new ATOM 0 HD1 PHE A 11 -3.427 4.718 -5.836 1.00 0.55 H new ATOM 0 HD2 PHE A 11 -3.746 0.437 -6.008 1.00 0.48 H new ATOM 0 HE1 PHE A 11 -1.761 4.668 -7.670 1.00 0.66 H new ATOM 0 HE2 PHE A 11 -2.082 0.390 -7.844 1.00 0.58 H new ATOM 0 HZ PHE A 11 -1.092 2.504 -8.677 1.00 0.63 H new ATOM 168 N ASP A 12 -5.765 4.687 -2.435 1.00 0.42 N ATOM 169 CA ASP A 12 -6.410 6.008 -2.151 1.00 0.46 C ATOM 170 C ASP A 12 -5.794 6.658 -0.902 1.00 0.44 C ATOM 171 O ASP A 12 -5.315 7.778 -0.950 1.00 0.45 O ATOM 172 CB ASP A 12 -7.889 5.688 -1.917 1.00 0.52 C ATOM 173 CG ASP A 12 -8.582 5.458 -3.263 1.00 0.59 C ATOM 174 OD1 ASP A 12 -9.028 6.430 -3.851 1.00 0.77 O ATOM 175 OD2 ASP A 12 -8.655 4.315 -3.684 1.00 0.68 O ATOM 0 H ASP A 12 -6.227 3.880 -2.016 1.00 0.42 H new ATOM 0 HA ASP A 12 -6.268 6.713 -2.970 1.00 0.46 H new ATOM 0 HB2 ASP A 12 -7.985 4.801 -1.290 1.00 0.52 H new ATOM 0 HB3 ASP A 12 -8.370 6.509 -1.384 1.00 0.52 H new ATOM 180 N PHE A 13 -5.809 5.967 0.213 1.00 0.45 N ATOM 181 CA PHE A 13 -5.231 6.544 1.469 1.00 0.46 C ATOM 182 C PHE A 13 -3.713 6.738 1.322 1.00 0.41 C ATOM 183 O PHE A 13 -3.172 7.767 1.689 1.00 0.44 O ATOM 184 CB PHE A 13 -5.602 5.532 2.577 1.00 0.51 C ATOM 185 CG PHE A 13 -4.378 4.998 3.296 1.00 0.49 C ATOM 186 CD1 PHE A 13 -3.637 5.830 4.147 1.00 0.55 C ATOM 187 CD2 PHE A 13 -3.997 3.660 3.124 1.00 0.50 C ATOM 188 CE1 PHE A 13 -2.520 5.326 4.821 1.00 0.58 C ATOM 189 CE2 PHE A 13 -2.883 3.156 3.801 1.00 0.53 C ATOM 190 CZ PHE A 13 -2.144 3.990 4.649 1.00 0.57 C ATOM 0 H PHE A 13 -6.197 5.028 0.308 1.00 0.45 H new ATOM 0 HA PHE A 13 -5.623 7.534 1.704 1.00 0.46 H new ATOM 0 HB2 PHE A 13 -6.265 6.011 3.298 1.00 0.51 H new ATOM 0 HB3 PHE A 13 -6.155 4.702 2.138 1.00 0.51 H new ATOM 0 HD1 PHE A 13 -3.929 6.861 4.282 1.00 0.55 H new ATOM 0 HD2 PHE A 13 -4.565 3.018 2.467 1.00 0.50 H new ATOM 0 HE1 PHE A 13 -1.948 5.968 5.474 1.00 0.58 H new ATOM 0 HE2 PHE A 13 -2.592 2.124 3.670 1.00 0.53 H new ATOM 0 HZ PHE A 13 -1.282 3.601 5.171 1.00 0.57 H new ATOM 200 N LEU A 14 -3.018 5.772 0.776 1.00 0.37 N ATOM 201 CA LEU A 14 -1.545 5.935 0.609 1.00 0.34 C ATOM 202 C LEU A 14 -1.241 6.886 -0.554 1.00 0.31 C ATOM 203 O LEU A 14 -0.200 7.489 -0.581 1.00 0.32 O ATOM 204 CB LEU A 14 -0.982 4.537 0.326 1.00 0.33 C ATOM 205 CG LEU A 14 0.312 4.297 1.130 1.00 0.34 C ATOM 206 CD1 LEU A 14 1.086 5.602 1.338 1.00 0.40 C ATOM 207 CD2 LEU A 14 -0.054 3.707 2.491 1.00 0.48 C ATOM 0 H LEU A 14 -3.403 4.888 0.443 1.00 0.37 H new ATOM 0 HA LEU A 14 -1.092 6.365 1.502 1.00 0.34 H new ATOM 0 HB2 LEU A 14 -1.723 3.782 0.587 1.00 0.33 H new ATOM 0 HB3 LEU A 14 -0.779 4.430 -0.740 1.00 0.33 H new ATOM 0 HG LEU A 14 0.946 3.609 0.571 1.00 0.34 H new ATOM 0 HD11 LEU A 14 1.993 5.400 1.908 1.00 0.40 H new ATOM 0 HD12 LEU A 14 1.353 6.025 0.370 1.00 0.40 H new ATOM 0 HD13 LEU A 14 0.464 6.311 1.885 1.00 0.40 H new ATOM 0 HD21 LEU A 14 0.854 3.533 3.068 1.00 0.48 H new ATOM 0 HD22 LEU A 14 -0.698 4.403 3.028 1.00 0.48 H new ATOM 0 HD23 LEU A 14 -0.580 2.763 2.349 1.00 0.48 H new ATOM 219 N ALA A 15 -2.130 7.035 -1.513 1.00 0.33 N ATOM 220 CA ALA A 15 -1.839 7.971 -2.652 1.00 0.34 C ATOM 221 C ALA A 15 -1.401 9.338 -2.108 1.00 0.35 C ATOM 222 O ALA A 15 -0.362 9.858 -2.478 1.00 0.34 O ATOM 223 CB ALA A 15 -3.151 8.107 -3.429 1.00 0.39 C ATOM 0 H ALA A 15 -3.030 6.558 -1.557 1.00 0.33 H new ATOM 0 HA ALA A 15 -1.036 7.597 -3.287 1.00 0.34 H new ATOM 0 HB1 ALA A 15 -3.005 8.779 -4.275 1.00 0.39 H new ATOM 0 HB2 ALA A 15 -3.462 7.128 -3.793 1.00 0.39 H new ATOM 0 HB3 ALA A 15 -3.922 8.512 -2.773 1.00 0.39 H new ATOM 229 N ARG A 16 -2.182 9.915 -1.223 1.00 0.40 N ATOM 230 CA ARG A 16 -1.807 11.244 -0.644 1.00 0.42 C ATOM 231 C ARG A 16 -0.588 11.105 0.285 1.00 0.37 C ATOM 232 O ARG A 16 0.203 12.022 0.415 1.00 0.35 O ATOM 233 CB ARG A 16 -3.045 11.725 0.133 1.00 0.53 C ATOM 234 CG ARG A 16 -3.317 10.809 1.333 1.00 0.57 C ATOM 235 CD ARG A 16 -4.780 10.353 1.317 1.00 0.75 C ATOM 236 NE ARG A 16 -5.492 11.312 2.209 1.00 1.22 N ATOM 237 CZ ARG A 16 -5.966 10.909 3.356 1.00 1.67 C ATOM 238 NH1 ARG A 16 -7.139 10.334 3.413 1.00 2.15 N ATOM 239 NH2 ARG A 16 -5.269 11.084 4.448 1.00 1.92 N ATOM 0 H ARG A 16 -3.059 9.524 -0.879 1.00 0.40 H new ATOM 0 HA ARG A 16 -1.525 11.958 -1.418 1.00 0.42 H new ATOM 0 HB2 ARG A 16 -2.891 12.748 0.477 1.00 0.53 H new ATOM 0 HB3 ARG A 16 -3.913 11.738 -0.526 1.00 0.53 H new ATOM 0 HG2 ARG A 16 -2.656 9.943 1.298 1.00 0.57 H new ATOM 0 HG3 ARG A 16 -3.101 11.337 2.262 1.00 0.57 H new ATOM 0 HD2 ARG A 16 -5.189 10.375 0.307 1.00 0.75 H new ATOM 0 HD3 ARG A 16 -4.879 9.330 1.679 1.00 0.75 H new ATOM 0 HE ARG A 16 -5.609 12.284 1.923 1.00 1.22 H new ATOM 0 HH11 ARG A 16 -7.683 10.200 2.561 1.00 2.15 H new ATOM 0 HH12 ARG A 16 -7.510 10.019 4.310 1.00 2.15 H new ATOM 0 HH21 ARG A 16 -4.355 11.535 4.403 1.00 1.92 H new ATOM 0 HH22 ARG A 16 -5.639 10.769 5.345 1.00 1.92 H new ATOM 253 N SER A 17 -0.423 9.968 0.926 1.00 0.36 N ATOM 254 CA SER A 17 0.752 9.781 1.835 1.00 0.34 C ATOM 255 C SER A 17 2.006 9.395 1.027 1.00 0.28 C ATOM 256 O SER A 17 3.114 9.685 1.427 1.00 0.31 O ATOM 257 CB SER A 17 0.348 8.652 2.784 1.00 0.39 C ATOM 258 OG SER A 17 1.454 8.308 3.608 1.00 0.76 O ATOM 0 H SER A 17 -1.050 9.166 0.858 1.00 0.36 H new ATOM 0 HA SER A 17 1.001 10.694 2.375 1.00 0.34 H new ATOM 0 HB2 SER A 17 -0.495 8.964 3.400 1.00 0.39 H new ATOM 0 HB3 SER A 17 0.021 7.782 2.214 1.00 0.39 H new ATOM 0 HG SER A 17 1.196 7.586 4.218 1.00 0.76 H new ATOM 264 N PHE A 18 1.835 8.754 -0.108 1.00 0.27 N ATOM 265 CA PHE A 18 3.009 8.355 -0.951 1.00 0.23 C ATOM 266 C PHE A 18 3.804 9.606 -1.341 1.00 0.22 C ATOM 267 O PHE A 18 5.008 9.663 -1.176 1.00 0.26 O ATOM 268 CB PHE A 18 2.413 7.702 -2.207 1.00 0.25 C ATOM 269 CG PHE A 18 2.434 6.197 -2.070 1.00 0.26 C ATOM 270 CD1 PHE A 18 3.647 5.522 -1.886 1.00 0.30 C ATOM 271 CD2 PHE A 18 1.237 5.476 -2.126 1.00 0.27 C ATOM 272 CE1 PHE A 18 3.659 4.127 -1.757 1.00 0.33 C ATOM 273 CE2 PHE A 18 1.251 4.085 -1.997 1.00 0.30 C ATOM 274 CZ PHE A 18 2.458 3.410 -1.812 1.00 0.31 C ATOM 0 H PHE A 18 0.926 8.489 -0.488 1.00 0.27 H new ATOM 0 HA PHE A 18 3.682 7.677 -0.425 1.00 0.23 H new ATOM 0 HB2 PHE A 18 1.390 8.047 -2.355 1.00 0.25 H new ATOM 0 HB3 PHE A 18 2.981 8.003 -3.087 1.00 0.25 H new ATOM 0 HD1 PHE A 18 4.573 6.076 -1.844 1.00 0.30 H new ATOM 0 HD2 PHE A 18 0.301 5.995 -2.269 1.00 0.27 H new ATOM 0 HE1 PHE A 18 4.594 3.605 -1.615 1.00 0.33 H new ATOM 0 HE2 PHE A 18 0.325 3.531 -2.041 1.00 0.30 H new ATOM 0 HZ PHE A 18 2.466 2.335 -1.711 1.00 0.31 H new ATOM 284 N ALA A 19 3.124 10.610 -1.848 1.00 0.23 N ATOM 285 CA ALA A 19 3.819 11.876 -2.243 1.00 0.25 C ATOM 286 C ALA A 19 4.375 12.581 -0.997 1.00 0.25 C ATOM 287 O ALA A 19 5.452 13.145 -1.025 1.00 0.33 O ATOM 288 CB ALA A 19 2.742 12.735 -2.911 1.00 0.28 C ATOM 0 H ALA A 19 2.116 10.605 -2.005 1.00 0.23 H new ATOM 0 HA ALA A 19 4.661 11.694 -2.911 1.00 0.25 H new ATOM 0 HB1 ALA A 19 3.177 13.682 -3.228 1.00 0.28 H new ATOM 0 HB2 ALA A 19 2.344 12.210 -3.779 1.00 0.28 H new ATOM 0 HB3 ALA A 19 1.937 12.925 -2.202 1.00 0.28 H new ATOM 294 N ARG A 20 3.650 12.538 0.099 1.00 0.24 N ATOM 295 CA ARG A 20 4.135 13.192 1.356 1.00 0.26 C ATOM 296 C ARG A 20 5.368 12.448 1.891 1.00 0.26 C ATOM 297 O ARG A 20 6.321 13.056 2.341 1.00 0.32 O ATOM 298 CB ARG A 20 2.968 13.081 2.341 1.00 0.32 C ATOM 299 CG ARG A 20 3.129 14.123 3.450 1.00 0.41 C ATOM 300 CD ARG A 20 1.993 13.971 4.466 1.00 0.45 C ATOM 301 NE ARG A 20 2.503 13.001 5.477 1.00 0.48 N ATOM 302 CZ ARG A 20 2.110 11.755 5.446 1.00 0.52 C ATOM 303 NH1 ARG A 20 0.928 11.430 5.898 1.00 0.76 N ATOM 304 NH2 ARG A 20 2.902 10.833 4.962 1.00 0.53 N ATOM 0 H ARG A 20 2.743 12.077 0.175 1.00 0.24 H new ATOM 0 HA ARG A 20 4.431 14.229 1.197 1.00 0.26 H new ATOM 0 HB2 ARG A 20 2.023 13.234 1.819 1.00 0.32 H new ATOM 0 HB3 ARG A 20 2.936 12.080 2.771 1.00 0.32 H new ATOM 0 HG2 ARG A 20 4.092 13.997 3.945 1.00 0.41 H new ATOM 0 HG3 ARG A 20 3.118 15.126 3.025 1.00 0.41 H new ATOM 0 HD2 ARG A 20 1.746 14.927 4.927 1.00 0.45 H new ATOM 0 HD3 ARG A 20 1.085 13.603 3.989 1.00 0.45 H new ATOM 0 HE ARG A 20 3.159 13.310 6.194 1.00 0.48 H new ATOM 0 HH11 ARG A 20 0.311 12.149 6.276 1.00 0.76 H new ATOM 0 HH12 ARG A 20 0.622 10.457 5.873 1.00 0.76 H new ATOM 0 HH21 ARG A 20 3.825 11.087 4.610 1.00 0.53 H new ATOM 0 HH22 ARG A 20 2.597 9.860 4.937 1.00 0.53 H new ATOM 318 N MET A 21 5.356 11.136 1.828 1.00 0.26 N ATOM 319 CA MET A 21 6.524 10.336 2.316 1.00 0.29 C ATOM 320 C MET A 21 7.746 10.566 1.412 1.00 0.29 C ATOM 321 O MET A 21 8.870 10.344 1.817 1.00 0.37 O ATOM 322 CB MET A 21 6.071 8.875 2.241 1.00 0.33 C ATOM 323 CG MET A 21 5.064 8.588 3.359 1.00 0.39 C ATOM 324 SD MET A 21 5.721 7.306 4.454 1.00 0.51 S ATOM 325 CE MET A 21 4.186 6.962 5.346 1.00 0.83 C ATOM 0 H MET A 21 4.583 10.584 1.457 1.00 0.26 H new ATOM 0 HA MET A 21 6.819 10.619 3.326 1.00 0.29 H new ATOM 0 HB2 MET A 21 5.618 8.674 1.270 1.00 0.33 H new ATOM 0 HB3 MET A 21 6.931 8.212 2.335 1.00 0.33 H new ATOM 0 HG2 MET A 21 4.866 9.498 3.926 1.00 0.39 H new ATOM 0 HG3 MET A 21 4.114 8.265 2.933 1.00 0.39 H new ATOM 0 HE1 MET A 21 4.363 6.184 6.088 1.00 0.83 H new ATOM 0 HE2 MET A 21 3.844 7.869 5.845 1.00 0.83 H new ATOM 0 HE3 MET A 21 3.424 6.626 4.643 1.00 0.83 H new ATOM 335 N HIS A 22 7.532 11.016 0.194 1.00 0.28 N ATOM 336 CA HIS A 22 8.680 11.270 -0.731 1.00 0.33 C ATOM 337 C HIS A 22 9.582 12.376 -0.167 1.00 0.37 C ATOM 338 O HIS A 22 10.794 12.272 -0.197 1.00 0.48 O ATOM 339 CB HIS A 22 8.042 11.712 -2.051 1.00 0.35 C ATOM 340 CG HIS A 22 9.090 11.750 -3.128 1.00 0.40 C ATOM 341 ND1 HIS A 22 9.477 10.617 -3.824 1.00 0.39 N ATOM 342 CD2 HIS A 22 9.847 12.778 -3.634 1.00 0.61 C ATOM 343 CE1 HIS A 22 10.427 10.986 -4.703 1.00 0.50 C ATOM 344 NE2 HIS A 22 10.690 12.293 -4.627 1.00 0.63 N ATOM 0 H HIS A 22 6.611 11.217 -0.196 1.00 0.28 H new ATOM 0 HA HIS A 22 9.307 10.388 -0.861 1.00 0.33 H new ATOM 0 HB2 HIS A 22 7.244 11.024 -2.330 1.00 0.35 H new ATOM 0 HB3 HIS A 22 7.588 12.696 -1.936 1.00 0.35 H new ATOM 0 HD1 HIS A 22 9.109 9.675 -3.694 1.00 0.39 H new ATOM 0 HD2 HIS A 22 9.795 13.807 -3.310 1.00 0.61 H new ATOM 0 HE1 HIS A 22 10.917 10.308 -5.386 1.00 0.50 H new ATOM 352 N ALA A 23 8.997 13.430 0.348 1.00 0.38 N ATOM 353 CA ALA A 23 9.812 14.546 0.922 1.00 0.47 C ATOM 354 C ALA A 23 10.275 14.200 2.345 1.00 0.46 C ATOM 355 O ALA A 23 11.345 14.596 2.767 1.00 0.63 O ATOM 356 CB ALA A 23 8.874 15.754 0.945 1.00 0.54 C ATOM 0 H ALA A 23 7.987 13.566 0.396 1.00 0.38 H new ATOM 0 HA ALA A 23 10.711 14.736 0.336 1.00 0.47 H new ATOM 0 HB1 ALA A 23 9.401 16.616 1.355 1.00 0.54 H new ATOM 0 HB2 ALA A 23 8.545 15.978 -0.070 1.00 0.54 H new ATOM 0 HB3 ALA A 23 8.007 15.530 1.566 1.00 0.54 H new ATOM 362 N GLU A 24 9.476 13.466 3.084 1.00 0.38 N ATOM 363 CA GLU A 24 9.865 13.094 4.482 1.00 0.42 C ATOM 364 C GLU A 24 10.928 11.984 4.478 1.00 0.43 C ATOM 365 O GLU A 24 11.708 11.865 5.405 1.00 0.52 O ATOM 366 CB GLU A 24 8.573 12.596 5.136 1.00 0.44 C ATOM 367 CG GLU A 24 7.611 13.773 5.341 1.00 0.48 C ATOM 368 CD GLU A 24 6.260 13.260 5.851 1.00 0.56 C ATOM 369 OE1 GLU A 24 5.662 12.435 5.175 1.00 0.65 O ATOM 370 OE2 GLU A 24 5.844 13.703 6.908 1.00 0.77 O ATOM 0 H GLU A 24 8.571 13.108 2.779 1.00 0.38 H new ATOM 0 HA GLU A 24 10.299 13.937 5.019 1.00 0.42 H new ATOM 0 HB2 GLU A 24 8.106 11.837 4.509 1.00 0.44 H new ATOM 0 HB3 GLU A 24 8.797 12.125 6.093 1.00 0.44 H new ATOM 0 HG2 GLU A 24 8.034 14.480 6.055 1.00 0.48 H new ATOM 0 HG3 GLU A 24 7.475 14.310 4.403 1.00 0.48 H new ATOM 649 N THR A 43 5.589 5.415 -14.841 1.00 0.35 N ATOM 650 CA THR A 43 6.542 6.555 -14.648 1.00 0.35 C ATOM 651 C THR A 43 6.585 6.952 -13.164 1.00 0.29 C ATOM 652 O THR A 43 7.606 7.393 -12.660 1.00 0.31 O ATOM 653 CB THR A 43 6.003 7.702 -15.520 1.00 0.42 C ATOM 654 OG1 THR A 43 6.945 8.765 -15.532 1.00 0.52 O ATOM 655 CG2 THR A 43 4.668 8.213 -14.969 1.00 0.46 C ATOM 0 HA THR A 43 7.561 6.296 -14.935 1.00 0.35 H new ATOM 0 HB THR A 43 5.846 7.331 -16.533 1.00 0.42 H new ATOM 0 HG1 THR A 43 6.605 9.497 -16.088 1.00 0.52 H new ATOM 0 HG21 THR A 43 4.301 9.024 -15.598 1.00 0.46 H new ATOM 0 HG22 THR A 43 3.941 7.401 -14.964 1.00 0.46 H new ATOM 0 HG23 THR A 43 4.810 8.578 -13.952 1.00 0.46 H new ATOM 663 N TRP A 44 5.488 6.781 -12.462 1.00 0.28 N ATOM 664 CA TRP A 44 5.459 7.125 -11.010 1.00 0.27 C ATOM 665 C TRP A 44 6.491 6.277 -10.258 1.00 0.23 C ATOM 666 O TRP A 44 7.278 6.799 -9.494 1.00 0.23 O ATOM 667 CB TRP A 44 4.028 6.804 -10.548 1.00 0.31 C ATOM 668 CG TRP A 44 3.996 6.587 -9.066 1.00 0.29 C ATOM 669 CD1 TRP A 44 4.222 5.403 -8.455 1.00 0.31 C ATOM 670 CD2 TRP A 44 3.731 7.550 -8.004 1.00 0.29 C ATOM 671 NE1 TRP A 44 4.114 5.573 -7.089 1.00 0.33 N ATOM 672 CE2 TRP A 44 3.810 6.879 -6.759 1.00 0.31 C ATOM 673 CE3 TRP A 44 3.431 8.924 -7.996 1.00 0.32 C ATOM 674 CZ2 TRP A 44 3.602 7.547 -5.553 1.00 0.35 C ATOM 675 CZ3 TRP A 44 3.221 9.600 -6.782 1.00 0.36 C ATOM 676 CH2 TRP A 44 3.306 8.911 -5.563 1.00 0.37 C ATOM 0 H TRP A 44 4.612 6.417 -12.836 1.00 0.28 H new ATOM 0 HA TRP A 44 5.709 8.169 -10.819 1.00 0.27 H new ATOM 0 HB2 TRP A 44 3.360 7.622 -10.817 1.00 0.31 H new ATOM 0 HB3 TRP A 44 3.664 5.913 -11.061 1.00 0.31 H new ATOM 0 HD1 TRP A 44 4.450 4.473 -8.955 1.00 0.31 H new ATOM 0 HE1 TRP A 44 4.243 4.825 -6.407 1.00 0.33 H new ATOM 0 HE3 TRP A 44 3.362 9.463 -8.929 1.00 0.32 H new ATOM 0 HZ2 TRP A 44 3.669 7.012 -4.617 1.00 0.35 H new ATOM 0 HZ3 TRP A 44 2.993 10.656 -6.788 1.00 0.36 H new ATOM 0 HH2 TRP A 44 3.143 9.435 -4.633 1.00 0.37 H new ATOM 687 N PHE A 45 6.499 4.978 -10.467 1.00 0.23 N ATOM 688 CA PHE A 45 7.493 4.126 -9.748 1.00 0.22 C ATOM 689 C PHE A 45 8.912 4.413 -10.239 1.00 0.22 C ATOM 690 O PHE A 45 9.854 4.153 -9.540 1.00 0.26 O ATOM 691 CB PHE A 45 7.121 2.663 -10.015 1.00 0.27 C ATOM 692 CG PHE A 45 7.604 1.789 -8.860 1.00 0.25 C ATOM 693 CD1 PHE A 45 8.392 2.334 -7.827 1.00 0.25 C ATOM 694 CD2 PHE A 45 7.252 0.434 -8.817 1.00 0.28 C ATOM 695 CE1 PHE A 45 8.816 1.528 -6.766 1.00 0.27 C ATOM 696 CE2 PHE A 45 7.681 -0.371 -7.753 1.00 0.30 C ATOM 697 CZ PHE A 45 8.462 0.176 -6.728 1.00 0.29 C ATOM 0 H PHE A 45 5.868 4.481 -11.096 1.00 0.23 H new ATOM 0 HA PHE A 45 7.471 4.341 -8.680 1.00 0.22 H new ATOM 0 HB2 PHE A 45 6.041 2.567 -10.129 1.00 0.27 H new ATOM 0 HB3 PHE A 45 7.571 2.328 -10.950 1.00 0.27 H new ATOM 0 HD1 PHE A 45 8.669 3.377 -7.855 1.00 0.25 H new ATOM 0 HD2 PHE A 45 6.649 0.009 -9.605 1.00 0.28 H new ATOM 0 HE1 PHE A 45 9.418 1.950 -5.975 1.00 0.27 H new ATOM 0 HE2 PHE A 45 7.408 -1.416 -7.724 1.00 0.30 H new ATOM 0 HZ PHE A 45 8.791 -0.446 -5.909 1.00 0.29 H new ATOM 707 N CYS A 46 9.091 4.962 -11.416 1.00 0.25 N ATOM 708 CA CYS A 46 10.485 5.265 -11.870 1.00 0.28 C ATOM 709 C CYS A 46 11.151 6.167 -10.819 1.00 0.25 C ATOM 710 O CYS A 46 12.179 5.829 -10.244 1.00 0.27 O ATOM 711 CB CYS A 46 10.336 5.996 -13.210 1.00 0.33 C ATOM 712 SG CYS A 46 11.525 5.325 -14.398 1.00 1.01 S ATOM 0 H CYS A 46 8.349 5.209 -12.071 1.00 0.25 H new ATOM 0 HA CYS A 46 11.101 4.373 -11.987 1.00 0.28 H new ATOM 0 HB2 CYS A 46 9.321 5.879 -13.589 1.00 0.33 H new ATOM 0 HB3 CYS A 46 10.504 7.064 -13.074 1.00 0.33 H new ATOM 0 HG CYS A 46 11.398 5.942 -15.535 1.00 1.01 H new ATOM 718 N ALA A 47 10.538 7.292 -10.534 1.00 0.25 N ATOM 719 CA ALA A 47 11.090 8.213 -9.495 1.00 0.26 C ATOM 720 C ALA A 47 10.820 7.651 -8.089 1.00 0.23 C ATOM 721 O ALA A 47 11.517 7.974 -7.145 1.00 0.28 O ATOM 722 CB ALA A 47 10.344 9.534 -9.694 1.00 0.31 C ATOM 0 H ALA A 47 9.677 7.611 -10.979 1.00 0.25 H new ATOM 0 HA ALA A 47 12.169 8.337 -9.588 1.00 0.26 H new ATOM 0 HB1 ALA A 47 10.696 10.264 -8.965 1.00 0.31 H new ATOM 0 HB2 ALA A 47 10.529 9.908 -10.701 1.00 0.31 H new ATOM 0 HB3 ALA A 47 9.275 9.372 -9.558 1.00 0.31 H new ATOM 728 N ARG A 48 9.821 6.806 -7.945 1.00 0.21 N ATOM 729 CA ARG A 48 9.513 6.215 -6.605 1.00 0.21 C ATOM 730 C ARG A 48 10.335 4.934 -6.379 1.00 0.21 C ATOM 731 O ARG A 48 10.401 4.418 -5.281 1.00 0.26 O ATOM 732 CB ARG A 48 8.014 5.893 -6.635 1.00 0.24 C ATOM 733 CG ARG A 48 7.227 7.018 -5.955 1.00 0.28 C ATOM 734 CD ARG A 48 7.126 8.226 -6.893 1.00 0.28 C ATOM 735 NE ARG A 48 7.558 9.391 -6.071 1.00 0.42 N ATOM 736 CZ ARG A 48 6.679 10.066 -5.380 1.00 0.54 C ATOM 737 NH1 ARG A 48 6.288 9.627 -4.211 1.00 0.60 N ATOM 738 NH2 ARG A 48 6.194 11.183 -5.855 1.00 0.79 N ATOM 0 H ARG A 48 9.207 6.502 -8.701 1.00 0.21 H new ATOM 0 HA ARG A 48 9.764 6.899 -5.794 1.00 0.21 H new ATOM 0 HB2 ARG A 48 7.679 5.774 -7.665 1.00 0.24 H new ATOM 0 HB3 ARG A 48 7.826 4.947 -6.127 1.00 0.24 H new ATOM 0 HG2 ARG A 48 6.229 6.667 -5.691 1.00 0.28 H new ATOM 0 HG3 ARG A 48 7.719 7.308 -5.027 1.00 0.28 H new ATOM 0 HD2 ARG A 48 7.765 8.101 -7.767 1.00 0.28 H new ATOM 0 HD3 ARG A 48 6.108 8.357 -7.259 1.00 0.28 H new ATOM 0 HE ARG A 48 8.541 9.662 -6.048 1.00 0.42 H new ATOM 0 HH11 ARG A 48 6.670 8.757 -3.839 1.00 0.60 H new ATOM 0 HH12 ARG A 48 5.602 10.154 -3.672 1.00 0.60 H new ATOM 0 HH21 ARG A 48 6.502 11.527 -6.765 1.00 0.79 H new ATOM 0 HH22 ARG A 48 5.507 11.711 -5.316 1.00 0.79 H new ATOM 752 N TYR A 49 10.970 4.431 -7.409 1.00 0.20 N ATOM 753 CA TYR A 49 11.804 3.201 -7.271 1.00 0.22 C ATOM 754 C TYR A 49 13.073 3.579 -6.535 1.00 0.23 C ATOM 755 O TYR A 49 13.420 3.016 -5.517 1.00 0.28 O ATOM 756 CB TYR A 49 12.160 2.794 -8.704 1.00 0.24 C ATOM 757 CG TYR A 49 11.418 1.544 -9.114 1.00 0.27 C ATOM 758 CD1 TYR A 49 11.479 0.396 -8.315 1.00 0.29 C ATOM 759 CD2 TYR A 49 10.681 1.527 -10.305 1.00 0.31 C ATOM 760 CE1 TYR A 49 10.803 -0.766 -8.704 1.00 0.33 C ATOM 761 CE2 TYR A 49 10.006 0.366 -10.696 1.00 0.35 C ATOM 762 CZ TYR A 49 10.067 -0.781 -9.896 1.00 0.35 C ATOM 763 OH TYR A 49 9.400 -1.927 -10.280 1.00 0.40 O ATOM 0 H TYR A 49 10.944 4.826 -8.349 1.00 0.20 H new ATOM 0 HA TYR A 49 11.297 2.400 -6.733 1.00 0.22 H new ATOM 0 HB2 TYR A 49 11.915 3.607 -9.388 1.00 0.24 H new ATOM 0 HB3 TYR A 49 13.234 2.625 -8.781 1.00 0.24 H new ATOM 0 HD1 TYR A 49 12.048 0.407 -7.397 1.00 0.29 H new ATOM 0 HD2 TYR A 49 10.634 2.412 -10.922 1.00 0.31 H new ATOM 0 HE1 TYR A 49 10.849 -1.650 -8.086 1.00 0.33 H new ATOM 0 HE2 TYR A 49 9.438 0.355 -11.615 1.00 0.35 H new ATOM 0 HH TYR A 49 8.938 -1.768 -11.129 1.00 0.40 H new ATOM 773 N ALA A 50 13.754 4.558 -7.065 1.00 0.22 N ATOM 774 CA ALA A 50 15.011 5.042 -6.438 1.00 0.25 C ATOM 775 C ALA A 50 14.704 5.682 -5.089 1.00 0.24 C ATOM 776 O ALA A 50 15.351 5.404 -4.098 1.00 0.28 O ATOM 777 CB ALA A 50 15.521 6.087 -7.409 1.00 0.27 C ATOM 0 H ALA A 50 13.486 5.048 -7.918 1.00 0.22 H new ATOM 0 HA ALA A 50 15.733 4.246 -6.257 1.00 0.25 H new ATOM 0 HB1 ALA A 50 16.454 6.508 -7.034 1.00 0.27 H new ATOM 0 HB2 ALA A 50 15.697 5.626 -8.381 1.00 0.27 H new ATOM 0 HB3 ALA A 50 14.780 6.880 -7.512 1.00 0.27 H new ATOM 783 N TRP A 51 13.711 6.536 -5.049 1.00 0.22 N ATOM 784 CA TRP A 51 13.333 7.197 -3.768 1.00 0.22 C ATOM 785 C TRP A 51 13.091 6.126 -2.703 1.00 0.21 C ATOM 786 O TRP A 51 13.697 6.144 -1.656 1.00 0.25 O ATOM 787 CB TRP A 51 12.046 7.967 -4.088 1.00 0.23 C ATOM 788 CG TRP A 51 11.169 8.051 -2.868 1.00 0.22 C ATOM 789 CD1 TRP A 51 11.424 8.788 -1.761 1.00 0.28 C ATOM 790 CD2 TRP A 51 9.905 7.369 -2.617 1.00 0.21 C ATOM 791 NE1 TRP A 51 10.396 8.599 -0.851 1.00 0.27 N ATOM 792 CE2 TRP A 51 9.432 7.735 -1.337 1.00 0.22 C ATOM 793 CE3 TRP A 51 9.133 6.478 -3.376 1.00 0.25 C ATOM 794 CZ2 TRP A 51 8.226 7.229 -0.833 1.00 0.24 C ATOM 795 CZ3 TRP A 51 7.928 5.970 -2.875 1.00 0.30 C ATOM 796 CH2 TRP A 51 7.475 6.345 -1.608 1.00 0.28 C ATOM 0 H TRP A 51 13.145 6.803 -5.854 1.00 0.22 H new ATOM 0 HA TRP A 51 14.105 7.863 -3.382 1.00 0.22 H new ATOM 0 HB2 TRP A 51 12.292 8.970 -4.437 1.00 0.23 H new ATOM 0 HB3 TRP A 51 11.509 7.471 -4.896 1.00 0.23 H new ATOM 0 HD1 TRP A 51 12.287 9.420 -1.612 1.00 0.28 H new ATOM 0 HE1 TRP A 51 10.355 9.043 0.066 1.00 0.27 H new ATOM 0 HE3 TRP A 51 9.471 6.180 -4.357 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 7.881 7.521 0.148 1.00 0.24 H new ATOM 0 HZ3 TRP A 51 7.345 5.284 -3.472 1.00 0.30 H new ATOM 0 HH2 TRP A 51 6.544 5.951 -1.229 1.00 0.28 H new ATOM 807 N TYR A 52 12.220 5.189 -2.980 1.00 0.21 N ATOM 808 CA TYR A 52 11.942 4.108 -1.993 1.00 0.22 C ATOM 809 C TYR A 52 13.216 3.287 -1.733 1.00 0.24 C ATOM 810 O TYR A 52 13.452 2.833 -0.631 1.00 0.29 O ATOM 811 CB TYR A 52 10.860 3.242 -2.642 1.00 0.26 C ATOM 812 CG TYR A 52 10.659 1.996 -1.820 1.00 0.27 C ATOM 813 CD1 TYR A 52 9.773 2.005 -0.737 1.00 0.31 C ATOM 814 CD2 TYR A 52 11.370 0.834 -2.136 1.00 0.36 C ATOM 815 CE1 TYR A 52 9.598 0.848 0.029 1.00 0.35 C ATOM 816 CE2 TYR A 52 11.196 -0.320 -1.372 1.00 0.41 C ATOM 817 CZ TYR A 52 10.311 -0.315 -0.292 1.00 0.37 C ATOM 818 OH TYR A 52 10.141 -1.460 0.453 1.00 0.44 O ATOM 0 H TYR A 52 11.690 5.128 -3.849 1.00 0.21 H new ATOM 0 HA TYR A 52 11.618 4.501 -1.029 1.00 0.22 H new ATOM 0 HB2 TYR A 52 9.926 3.799 -2.713 1.00 0.26 H new ATOM 0 HB3 TYR A 52 11.151 2.978 -3.659 1.00 0.26 H new ATOM 0 HD1 TYR A 52 9.225 2.903 -0.493 1.00 0.31 H new ATOM 0 HD2 TYR A 52 12.054 0.830 -2.972 1.00 0.36 H new ATOM 0 HE1 TYR A 52 8.915 0.851 0.866 1.00 0.35 H new ATOM 0 HE2 TYR A 52 11.746 -1.217 -1.616 1.00 0.41 H new ATOM 0 HH TYR A 52 10.710 -2.172 0.093 1.00 0.44 H new ATOM 828 N CYS A 53 14.032 3.095 -2.741 1.00 0.25 N ATOM 829 CA CYS A 53 15.288 2.303 -2.560 1.00 0.29 C ATOM 830 C CYS A 53 16.213 2.968 -1.529 1.00 0.30 C ATOM 831 O CYS A 53 16.773 2.305 -0.678 1.00 0.34 O ATOM 832 CB CYS A 53 15.947 2.281 -3.943 1.00 0.32 C ATOM 833 SG CYS A 53 17.526 1.402 -3.847 1.00 0.41 S ATOM 0 H CYS A 53 13.881 3.454 -3.684 1.00 0.25 H new ATOM 0 HA CYS A 53 15.084 1.299 -2.187 1.00 0.29 H new ATOM 0 HB2 CYS A 53 15.290 1.792 -4.663 1.00 0.32 H new ATOM 0 HB3 CYS A 53 16.107 3.299 -4.297 1.00 0.32 H new ATOM 0 HG CYS A 53 18.084 1.382 -5.021 1.00 0.41 H new ATOM 839 N GLN A 54 16.390 4.267 -1.608 1.00 0.29 N ATOM 840 CA GLN A 54 17.299 4.962 -0.637 1.00 0.32 C ATOM 841 C GLN A 54 16.605 5.244 0.711 1.00 0.31 C ATOM 842 O GLN A 54 17.250 5.257 1.743 1.00 0.33 O ATOM 843 CB GLN A 54 17.712 6.266 -1.335 1.00 0.35 C ATOM 844 CG GLN A 54 16.549 7.266 -1.338 1.00 0.34 C ATOM 845 CD GLN A 54 16.654 8.191 -0.121 1.00 0.39 C ATOM 846 OE1 GLN A 54 15.673 8.442 0.550 1.00 0.43 O ATOM 847 NE2 GLN A 54 17.808 8.718 0.195 1.00 0.46 N ATOM 0 H GLN A 54 15.947 4.874 -2.298 1.00 0.29 H new ATOM 0 HA GLN A 54 18.159 4.340 -0.388 1.00 0.32 H new ATOM 0 HB2 GLN A 54 18.572 6.701 -0.826 1.00 0.35 H new ATOM 0 HB3 GLN A 54 18.021 6.055 -2.359 1.00 0.35 H new ATOM 0 HG2 GLN A 54 16.566 7.854 -2.255 1.00 0.34 H new ATOM 0 HG3 GLN A 54 15.599 6.732 -1.319 1.00 0.34 H new ATOM 0 HE21 GLN A 54 18.634 8.510 -0.366 1.00 0.46 H new ATOM 0 HE22 GLN A 54 17.882 9.337 1.002 1.00 0.46 H new ATOM 856 N GLN A 55 15.310 5.477 0.724 1.00 0.30 N ATOM 857 CA GLN A 55 14.622 5.766 2.030 1.00 0.30 C ATOM 858 C GLN A 55 14.321 4.473 2.803 1.00 0.30 C ATOM 859 O GLN A 55 14.427 4.444 4.012 1.00 0.35 O ATOM 860 CB GLN A 55 13.320 6.520 1.696 1.00 0.31 C ATOM 861 CG GLN A 55 12.483 5.740 0.680 1.00 0.26 C ATOM 862 CD GLN A 55 11.304 5.062 1.380 1.00 0.27 C ATOM 863 OE1 GLN A 55 11.426 4.597 2.495 1.00 0.35 O ATOM 864 NE2 GLN A 55 10.157 4.984 0.764 1.00 0.28 N ATOM 0 H GLN A 55 14.707 5.480 -0.099 1.00 0.30 H new ATOM 0 HA GLN A 55 15.266 6.367 2.672 1.00 0.30 H new ATOM 0 HB2 GLN A 55 12.742 6.676 2.607 1.00 0.31 H new ATOM 0 HB3 GLN A 55 13.558 7.506 1.297 1.00 0.31 H new ATOM 0 HG2 GLN A 55 12.117 6.414 -0.095 1.00 0.26 H new ATOM 0 HG3 GLN A 55 13.102 4.991 0.186 1.00 0.26 H new ATOM 0 HE21 GLN A 55 10.054 5.374 -0.173 1.00 0.28 H new ATOM 0 HE22 GLN A 55 9.363 4.533 1.219 1.00 0.28 H new