USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 12 CYS SG : rot 145:sc= 2.02 USER MOD Set 1.2: A 15 CYS SG : rot -45:sc= 1.23 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.706 K(o=3.8,f=-2.4) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.201 K(o=3.8,f=-2.3!) USER MOD Single : A 10 MET CE :methyl -159:sc= -0.0329 (180deg=-1.19) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= 1.74 (180deg=1.62) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.356 X(o=0.36,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.333 -5.877 -3.730 1.00 0.00 N ATOM 103 CA MET A 10 -2.249 -5.119 -4.360 1.00 0.00 C ATOM 104 C MET A 10 -0.968 -5.253 -3.519 1.00 0.00 C ATOM 105 O MET A 10 -1.062 -5.390 -2.295 1.00 0.00 O ATOM 106 CB MET A 10 -2.705 -3.660 -4.567 1.00 0.00 C ATOM 107 CG MET A 10 -2.369 -2.677 -3.435 1.00 0.00 C ATOM 108 SD MET A 10 -0.700 -1.966 -3.510 1.00 0.00 S ATOM 109 CE MET A 10 -0.154 -2.227 -1.801 1.00 0.00 C ATOM 0 HA MET A 10 -2.012 -5.518 -5.346 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.256 -3.288 -5.488 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.785 -3.656 -4.715 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.095 -1.864 -3.452 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.487 -3.190 -2.481 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.663 -1.543 -1.571 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.985 -2.041 -1.121 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.189 -3.255 -1.682 1.00 0.00 H new ATOM 119 N LYS A 11 0.216 -5.173 -4.143 1.00 0.00 N ATOM 120 CA LYS A 11 1.517 -5.094 -3.449 1.00 0.00 C ATOM 121 C LYS A 11 2.187 -3.737 -3.674 1.00 0.00 C ATOM 122 O LYS A 11 2.154 -3.199 -4.782 1.00 0.00 O ATOM 123 CB LYS A 11 2.436 -6.247 -3.877 1.00 0.00 C ATOM 124 CG LYS A 11 3.544 -6.497 -2.835 1.00 0.00 C ATOM 125 CD LYS A 11 4.494 -7.627 -3.260 1.00 0.00 C ATOM 126 CE LYS A 11 5.457 -7.198 -4.374 1.00 0.00 C ATOM 127 NZ LYS A 11 6.556 -6.331 -3.871 1.00 0.00 N ATOM 0 H LYS A 11 0.302 -5.161 -5.159 1.00 0.00 H new ATOM 0 HA LYS A 11 1.331 -5.192 -2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.847 -7.154 -4.009 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.887 -6.016 -4.842 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.115 -5.580 -2.687 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.090 -6.748 -1.876 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.069 -7.958 -2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.908 -8.481 -3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.883 -8.085 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.901 -6.665 -5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.025 -5.864 -4.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.165 -5.610 -3.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.248 -6.912 -3.356 1.00 0.00 H new ATOM 141 N CYS A 12 2.819 -3.220 -2.624 1.00 0.00 N ATOM 142 CA CYS A 12 3.473 -1.917 -2.585 1.00 0.00 C ATOM 143 C CYS A 12 4.524 -1.746 -3.708 1.00 0.00 C ATOM 144 O CYS A 12 5.278 -2.683 -4.005 1.00 0.00 O ATOM 145 CB CYS A 12 4.087 -1.821 -1.188 1.00 0.00 C ATOM 146 SG CYS A 12 5.067 -0.300 -0.915 1.00 0.00 S ATOM 0 H CYS A 12 2.892 -3.721 -1.738 1.00 0.00 H new ATOM 0 HA CYS A 12 2.764 -1.109 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.289 -1.866 -0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.726 -2.688 -1.022 1.00 0.00 H new ATOM 0 HG CYS A 12 4.921 0.095 0.315 1.00 0.00 H new ATOM 151 N PRO A 13 4.600 -0.556 -4.339 1.00 0.00 N ATOM 152 CA PRO A 13 5.579 -0.270 -5.385 1.00 0.00 C ATOM 153 C PRO A 13 7.029 -0.132 -4.869 1.00 0.00 C ATOM 154 O PRO A 13 7.946 -0.012 -5.686 1.00 0.00 O ATOM 155 CB PRO A 13 5.062 0.982 -6.104 1.00 0.00 C ATOM 156 CG PRO A 13 4.135 1.662 -5.096 1.00 0.00 C ATOM 157 CD PRO A 13 3.644 0.532 -4.204 1.00 0.00 C ATOM 0 HA PRO A 13 5.661 -1.111 -6.073 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.883 1.639 -6.392 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.528 0.720 -7.018 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.664 2.421 -4.520 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.305 2.162 -5.595 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.576 0.860 -3.167 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.647 0.209 -4.503 1.00 0.00 H new ATOM 165 N TYR A 14 7.257 -0.180 -3.547 1.00 0.00 N ATOM 166 CA TYR A 14 8.586 -0.045 -2.919 1.00 0.00 C ATOM 167 C TYR A 14 8.962 -1.191 -1.961 1.00 0.00 C ATOM 168 O TYR A 14 10.157 -1.443 -1.777 1.00 0.00 O ATOM 169 CB TYR A 14 8.656 1.292 -2.171 1.00 0.00 C ATOM 170 CG TYR A 14 8.573 2.518 -3.057 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.315 3.010 -3.451 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.750 3.158 -3.494 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.230 4.111 -4.324 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.667 4.279 -4.342 1.00 0.00 C ATOM 175 CZ TYR A 14 8.408 4.749 -4.772 1.00 0.00 C ATOM 176 OH TYR A 14 8.337 5.807 -5.627 1.00 0.00 O ATOM 0 H TYR A 14 6.508 -0.317 -2.868 1.00 0.00 H new ATOM 0 HA TYR A 14 9.311 -0.088 -3.732 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.844 1.330 -1.445 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.589 1.330 -1.608 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.414 2.542 -3.083 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.715 2.789 -3.179 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.265 4.468 -4.651 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.568 4.780 -4.664 1.00 0.00 H new ATOM 0 HH TYR A 14 9.242 6.124 -5.831 1.00 0.00 H new ATOM 186 N CYS A 15 7.985 -1.885 -1.360 1.00 0.00 N ATOM 187 CA CYS A 15 8.213 -3.032 -0.467 1.00 0.00 C ATOM 188 C CYS A 15 7.265 -4.223 -0.746 1.00 0.00 C ATOM 189 O CYS A 15 6.632 -4.311 -1.802 1.00 0.00 O ATOM 190 CB CYS A 15 8.245 -2.549 1.002 1.00 0.00 C ATOM 191 SG CYS A 15 6.607 -2.171 1.687 1.00 0.00 S ATOM 0 H CYS A 15 6.997 -1.662 -1.482 1.00 0.00 H new ATOM 0 HA CYS A 15 9.194 -3.455 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.717 -3.316 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.870 -1.658 1.068 1.00 0.00 H new ATOM 0 HG CYS A 15 5.926 -1.477 0.825 1.00 0.00 H new ATOM 196 N ASP A 16 7.218 -5.187 0.174 1.00 0.00 N ATOM 197 CA ASP A 16 6.433 -6.425 0.065 1.00 0.00 C ATOM 198 C ASP A 16 5.165 -6.427 0.942 1.00 0.00 C ATOM 199 O ASP A 16 4.568 -7.479 1.179 1.00 0.00 O ATOM 200 CB ASP A 16 7.345 -7.644 0.288 1.00 0.00 C ATOM 201 CG ASP A 16 8.438 -7.749 -0.788 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.101 -7.702 -1.998 1.00 0.00 O ATOM 203 OD2 ASP A 16 9.633 -7.896 -0.433 1.00 0.00 O ATOM 0 H ASP A 16 7.742 -5.129 1.047 1.00 0.00 H new ATOM 0 HA ASP A 16 6.041 -6.488 -0.950 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.810 -7.574 1.271 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.743 -8.553 0.284 1.00 0.00 H new ATOM 208 N PHE A 17 4.732 -5.256 1.421 1.00 0.00 N ATOM 209 CA PHE A 17 3.463 -5.085 2.138 1.00 0.00 C ATOM 210 C PHE A 17 2.257 -5.039 1.175 1.00 0.00 C ATOM 211 O PHE A 17 2.358 -4.520 0.056 1.00 0.00 O ATOM 212 CB PHE A 17 3.555 -3.836 3.027 1.00 0.00 C ATOM 213 CG PHE A 17 2.511 -3.773 4.124 1.00 0.00 C ATOM 214 CD1 PHE A 17 1.267 -3.159 3.883 1.00 0.00 C ATOM 215 CD2 PHE A 17 2.777 -4.330 5.389 1.00 0.00 C ATOM 216 CE1 PHE A 17 0.299 -3.096 4.900 1.00 0.00 C ATOM 217 CE2 PHE A 17 1.808 -4.269 6.408 1.00 0.00 C ATOM 218 CZ PHE A 17 0.569 -3.652 6.164 1.00 0.00 C ATOM 0 H PHE A 17 5.260 -4.389 1.321 1.00 0.00 H new ATOM 0 HA PHE A 17 3.292 -5.953 2.775 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.545 -3.800 3.481 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.460 -2.950 2.399 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.056 -2.735 2.913 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.728 -4.806 5.578 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.652 -2.621 4.711 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.017 -4.696 7.378 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.175 -3.605 6.946 1.00 0.00 H new ATOM 228 N TYR A 18 1.108 -5.564 1.615 1.00 0.00 N ATOM 229 CA TYR A 18 -0.121 -5.684 0.815 1.00 0.00 C ATOM 230 C TYR A 18 -1.286 -4.823 1.328 1.00 0.00 C ATOM 231 O TYR A 18 -1.461 -4.651 2.537 1.00 0.00 O ATOM 232 CB TYR A 18 -0.566 -7.153 0.750 1.00 0.00 C ATOM 233 CG TYR A 18 0.438 -8.078 0.092 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.423 -8.249 -1.305 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.400 -8.744 0.871 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.382 -9.069 -1.925 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.358 -9.568 0.256 1.00 0.00 C ATOM 238 CZ TYR A 18 2.356 -9.733 -1.147 1.00 0.00 C ATOM 239 OH TYR A 18 3.287 -10.520 -1.754 1.00 0.00 O ATOM 0 H TYR A 18 1.002 -5.927 2.562 1.00 0.00 H new ATOM 0 HA TYR A 18 0.131 -5.310 -0.177 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.760 -7.507 1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.508 -7.212 0.205 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.326 -7.750 -1.901 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.403 -8.622 1.944 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.374 -9.191 -2.998 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.097 -10.076 0.857 1.00 0.00 H new ATOM 0 HH TYR A 18 3.884 -10.903 -1.077 1.00 0.00 H new ATOM 352 N LEU A 26 -2.925 3.843 1.497 1.00 0.00 N ATOM 353 CA LEU A 26 -1.848 3.314 0.651 1.00 0.00 C ATOM 354 C LEU A 26 -0.971 4.454 0.107 1.00 0.00 C ATOM 355 O LEU A 26 0.253 4.338 0.098 1.00 0.00 O ATOM 356 CB LEU A 26 -2.451 2.457 -0.480 1.00 0.00 C ATOM 357 CG LEU A 26 -1.430 1.991 -1.539 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.292 1.158 -0.950 1.00 0.00 C ATOM 359 CD2 LEU A 26 -2.133 1.147 -2.601 1.00 0.00 C ATOM 0 HA LEU A 26 -1.199 2.675 1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.927 1.580 -0.041 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.235 3.030 -0.976 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.001 2.897 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.391 0.861 -1.746 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.247 1.750 -0.210 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.702 0.268 -0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.407 0.821 -3.346 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.587 0.275 -2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.907 1.742 -3.085 1.00 0.00 H new ATOM 371 N GLN A 27 -1.561 5.581 -0.296 1.00 0.00 N ATOM 372 CA GLN A 27 -0.805 6.733 -0.781 1.00 0.00 C ATOM 373 C GLN A 27 0.115 7.324 0.307 1.00 0.00 C ATOM 374 O GLN A 27 1.237 7.716 -0.011 1.00 0.00 O ATOM 375 CB GLN A 27 -1.797 7.749 -1.363 1.00 0.00 C ATOM 376 CG GLN A 27 -1.136 8.988 -1.973 1.00 0.00 C ATOM 377 CD GLN A 27 -0.186 8.676 -3.130 1.00 0.00 C ATOM 378 OE1 GLN A 27 -0.564 8.651 -4.293 1.00 0.00 O ATOM 379 NE2 GLN A 27 1.074 8.406 -2.858 1.00 0.00 N ATOM 0 H GLN A 27 -2.572 5.719 -0.295 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.122 6.424 -1.573 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.398 7.257 -2.128 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.481 8.066 -0.575 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.913 9.666 -2.326 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.584 9.514 -1.194 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.402 8.423 -1.892 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.722 8.180 -3.613 1.00 0.00 H new ATOM 388 N ARG A 28 -0.297 7.303 1.585 1.00 0.00 N ATOM 389 CA ARG A 28 0.549 7.633 2.753 1.00 0.00 C ATOM 390 C ARG A 28 1.696 6.641 2.930 1.00 0.00 C ATOM 391 O ARG A 28 2.846 7.055 3.078 1.00 0.00 O ATOM 392 CB ARG A 28 -0.307 7.656 4.034 1.00 0.00 C ATOM 393 CG ARG A 28 -1.302 8.820 4.080 1.00 0.00 C ATOM 394 CD ARG A 28 -0.644 10.142 4.492 1.00 0.00 C ATOM 395 NE ARG A 28 -1.600 11.263 4.416 1.00 0.00 N ATOM 396 CZ ARG A 28 -1.336 12.543 4.616 1.00 0.00 C ATOM 397 NH1 ARG A 28 -0.143 12.965 4.932 1.00 0.00 N ATOM 398 NH2 ARG A 28 -2.278 13.434 4.502 1.00 0.00 N ATOM 0 H ARG A 28 -1.250 7.050 1.845 1.00 0.00 H new ATOM 0 HA ARG A 28 0.981 8.617 2.572 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.854 6.717 4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.351 7.716 4.901 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.763 8.938 3.099 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.102 8.582 4.782 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.259 10.058 5.508 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.209 10.344 3.844 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.565 11.026 4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.623 12.299 5.032 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.024 13.961 5.079 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.225 13.146 4.257 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.069 14.420 4.657 1.00 0.00 H new ATOM 412 N HIS A 29 1.399 5.344 2.859 1.00 0.00 N ATOM 413 CA HIS A 29 2.411 4.277 2.910 1.00 0.00 C ATOM 414 C HIS A 29 3.466 4.419 1.791 1.00 0.00 C ATOM 415 O HIS A 29 4.654 4.196 2.021 1.00 0.00 O ATOM 416 CB HIS A 29 1.714 2.904 2.865 1.00 0.00 C ATOM 417 CG HIS A 29 2.674 1.737 2.878 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.129 1.064 3.987 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.284 1.173 1.790 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.002 0.124 3.589 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.166 0.167 2.245 1.00 0.00 N ATOM 0 H HIS A 29 0.445 4.997 2.764 1.00 0.00 H new ATOM 0 HA HIS A 29 2.956 4.365 3.850 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.041 2.819 3.718 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.099 2.848 1.967 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.850 1.248 4.951 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.119 1.450 0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.503 -0.569 4.248 1.00 0.00 H new ATOM 429 N ILE A 30 3.060 4.846 0.593 1.00 0.00 N ATOM 430 CA ILE A 30 3.964 5.109 -0.536 1.00 0.00 C ATOM 431 C ILE A 30 4.768 6.398 -0.341 1.00 0.00 C ATOM 432 O ILE A 30 5.994 6.382 -0.465 1.00 0.00 O ATOM 433 CB ILE A 30 3.158 5.123 -1.848 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.696 3.687 -2.175 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.000 5.708 -2.991 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.657 3.657 -3.296 1.00 0.00 C ATOM 0 H ILE A 30 2.080 5.022 0.374 1.00 0.00 H new ATOM 0 HA ILE A 30 4.698 4.305 -0.588 1.00 0.00 H new ATOM 0 HB ILE A 30 2.280 5.758 -1.730 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.558 3.087 -2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.275 3.229 -1.280 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.414 5.710 -3.910 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.290 6.729 -2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.894 5.101 -3.132 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.362 2.626 -3.491 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.782 4.234 -2.997 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.085 4.089 -4.200 1.00 0.00 H new ATOM 448 N TRP A 31 4.104 7.498 0.016 1.00 0.00 N ATOM 449 CA TRP A 31 4.760 8.773 0.353 1.00 0.00 C ATOM 450 C TRP A 31 5.835 8.622 1.447 1.00 0.00 C ATOM 451 O TRP A 31 6.823 9.357 1.450 1.00 0.00 O ATOM 452 CB TRP A 31 3.701 9.797 0.785 1.00 0.00 C ATOM 453 CG TRP A 31 2.941 10.480 -0.311 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.381 10.684 -1.573 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.621 11.108 -0.251 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.433 11.375 -2.293 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.326 11.670 -1.530 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.645 11.267 0.758 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.124 12.344 -1.797 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.567 11.940 0.501 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.828 12.477 -0.772 1.00 0.00 C ATOM 0 H TRP A 31 3.087 7.535 0.082 1.00 0.00 H new ATOM 0 HA TRP A 31 5.274 9.121 -0.543 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.984 9.293 1.433 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.192 10.562 1.387 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.334 10.354 -1.959 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.538 11.637 -3.273 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.831 10.866 1.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.067 12.755 -2.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.300 12.044 1.287 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.759 12.991 -0.962 1.00 0.00 H new ATOM 472 N ALA A 32 5.689 7.636 2.334 1.00 0.00 N ATOM 473 CA ALA A 32 6.684 7.317 3.358 1.00 0.00 C ATOM 474 C ALA A 32 7.970 6.693 2.771 1.00 0.00 C ATOM 475 O ALA A 32 9.069 7.024 3.220 1.00 0.00 O ATOM 476 CB ALA A 32 6.030 6.396 4.394 1.00 0.00 C ATOM 0 H ALA A 32 4.868 7.031 2.361 1.00 0.00 H new ATOM 0 HA ALA A 32 7.007 8.243 3.833 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.756 6.146 5.168 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.178 6.904 4.846 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.690 5.483 3.906 1.00 0.00 H new ATOM 482 N HIS A 33 7.859 5.853 1.734 1.00 0.00 N ATOM 483 CA HIS A 33 9.013 5.337 0.981 1.00 0.00 C ATOM 484 C HIS A 33 9.671 6.421 0.110 1.00 0.00 C ATOM 485 O HIS A 33 10.896 6.453 -0.020 1.00 0.00 O ATOM 486 CB HIS A 33 8.584 4.155 0.101 1.00 0.00 C ATOM 487 CG HIS A 33 8.128 2.936 0.859 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.914 2.125 1.645 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.899 2.345 0.773 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.183 1.066 2.023 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.941 1.130 1.489 1.00 0.00 N ATOM 0 H HIS A 33 6.962 5.509 1.391 1.00 0.00 H new ATOM 0 HA HIS A 33 9.752 5.006 1.710 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.776 4.482 -0.553 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.420 3.875 -0.540 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.042 2.740 0.247 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.536 0.272 2.664 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.192 0.444 1.584 1.00 0.00 H new ATOM 499 N GLU A 34 8.881 7.355 -0.432 1.00 0.00 N ATOM 500 CA GLU A 34 9.378 8.561 -1.118 1.00 0.00 C ATOM 501 C GLU A 34 9.996 9.612 -0.163 1.00 0.00 C ATOM 502 O GLU A 34 10.564 10.606 -0.624 1.00 0.00 O ATOM 503 CB GLU A 34 8.258 9.186 -1.968 1.00 0.00 C ATOM 504 CG GLU A 34 7.825 8.285 -3.130 1.00 0.00 C ATOM 505 CD GLU A 34 6.881 9.044 -4.082 1.00 0.00 C ATOM 506 OE1 GLU A 34 5.654 9.082 -3.825 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.362 9.622 -5.089 1.00 0.00 O ATOM 0 H GLU A 34 7.863 7.297 -0.408 1.00 0.00 H new ATOM 0 HA GLU A 34 10.192 8.235 -1.765 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.397 9.391 -1.332 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.598 10.143 -2.363 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.703 7.941 -3.677 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.323 7.398 -2.742 1.00 0.00 H new ATOM 514 N GLY A 35 9.922 9.403 1.158 1.00 0.00 N ATOM 515 CA GLY A 35 10.548 10.258 2.174 1.00 0.00 C ATOM 516 C GLY A 35 9.845 11.600 2.412 1.00 0.00 C ATOM 517 O GLY A 35 10.488 12.556 2.858 1.00 0.00 O ATOM 0 H GLY A 35 9.413 8.615 1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.583 9.711 3.116 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.579 10.452 1.879 1.00 0.00 H new