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 146:sc= 1.58 USER MOD Set 1.2: A 15 CYS SG : rot -44:sc= 1.19 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.675 K(o=3.3,f=-3.1) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.135 K(o=3.3,f=-2.8!) USER MOD Single : A 10 MET CE :methyl -153:sc= -1.08 (180deg=-3.06) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.09 (180deg=1.08) 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 X(o=0,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -2.867 -6.143 -3.761 1.00 0.00 N ATOM 103 CA MET A 10 -1.903 -5.183 -4.305 1.00 0.00 C ATOM 104 C MET A 10 -0.580 -5.276 -3.528 1.00 0.00 C ATOM 105 O MET A 10 -0.604 -5.187 -2.300 1.00 0.00 O ATOM 106 CB MET A 10 -2.545 -3.784 -4.197 1.00 0.00 C ATOM 107 CG MET A 10 -2.026 -2.745 -5.195 1.00 0.00 C ATOM 108 SD MET A 10 -0.277 -2.283 -5.152 1.00 0.00 S ATOM 109 CE MET A 10 -0.039 -1.938 -3.389 1.00 0.00 C ATOM 0 HA MET A 10 -1.668 -5.393 -5.348 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.622 -3.886 -4.331 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.384 -3.406 -3.188 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.244 -3.114 -6.197 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.610 -1.835 -5.056 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.771 -1.219 -3.265 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.957 -1.525 -2.972 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.213 -2.862 -2.868 1.00 0.00 H new ATOM 119 N LYS A 11 0.572 -5.421 -4.203 1.00 0.00 N ATOM 120 CA LYS A 11 1.907 -5.398 -3.566 1.00 0.00 C ATOM 121 C LYS A 11 2.544 -4.006 -3.648 1.00 0.00 C ATOM 122 O LYS A 11 2.642 -3.449 -4.746 1.00 0.00 O ATOM 123 CB LYS A 11 2.828 -6.454 -4.204 1.00 0.00 C ATOM 124 CG LYS A 11 4.055 -6.690 -3.311 1.00 0.00 C ATOM 125 CD LYS A 11 5.063 -7.666 -3.927 1.00 0.00 C ATOM 126 CE LYS A 11 6.183 -7.861 -2.902 1.00 0.00 C ATOM 127 NZ LYS A 11 7.251 -8.782 -3.361 1.00 0.00 N ATOM 0 H LYS A 11 0.608 -5.559 -5.213 1.00 0.00 H new ATOM 0 HA LYS A 11 1.776 -5.640 -2.511 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.283 -7.388 -4.342 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.146 -6.122 -5.192 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.549 -5.737 -3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.727 -7.076 -2.346 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.585 -8.617 -4.161 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.461 -7.271 -4.862 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.625 -6.892 -2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.755 -8.246 -1.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.950 -8.909 -2.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.834 -9.703 -3.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.719 -8.381 -4.199 1.00 0.00 H new ATOM 141 N CYS A 12 3.017 -3.470 -2.520 1.00 0.00 N ATOM 142 CA CYS A 12 3.663 -2.156 -2.446 1.00 0.00 C ATOM 143 C CYS A 12 4.822 -2.027 -3.469 1.00 0.00 C ATOM 144 O CYS A 12 5.611 -2.967 -3.639 1.00 0.00 O ATOM 145 CB CYS A 12 4.145 -1.969 -1.001 1.00 0.00 C ATOM 146 SG CYS A 12 5.190 -0.486 -0.798 1.00 0.00 S ATOM 0 H CYS A 12 2.961 -3.944 -1.618 1.00 0.00 H new ATOM 0 HA CYS A 12 2.956 -1.369 -2.710 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.281 -1.894 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.707 -2.850 -0.692 1.00 0.00 H new ATOM 0 HG CYS A 12 4.987 0.030 0.378 1.00 0.00 H new ATOM 151 N PRO A 13 4.946 -0.879 -4.167 1.00 0.00 N ATOM 152 CA PRO A 13 5.985 -0.670 -5.175 1.00 0.00 C ATOM 153 C PRO A 13 7.409 -0.530 -4.597 1.00 0.00 C ATOM 154 O PRO A 13 8.365 -0.433 -5.372 1.00 0.00 O ATOM 155 CB PRO A 13 5.527 0.545 -5.992 1.00 0.00 C ATOM 156 CG PRO A 13 4.557 1.295 -5.080 1.00 0.00 C ATOM 157 CD PRO A 13 4.006 0.230 -4.143 1.00 0.00 C ATOM 0 HA PRO A 13 6.088 -1.551 -5.808 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.372 1.174 -6.271 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.040 0.237 -6.917 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.064 2.085 -4.527 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.760 1.769 -5.653 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.898 0.623 -3.132 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.017 -0.095 -4.466 1.00 0.00 H new ATOM 165 N TYR A 14 7.574 -0.548 -3.265 1.00 0.00 N ATOM 166 CA TYR A 14 8.869 -0.402 -2.577 1.00 0.00 C ATOM 167 C TYR A 14 9.194 -1.523 -1.571 1.00 0.00 C ATOM 168 O TYR A 14 10.378 -1.759 -1.310 1.00 0.00 O ATOM 169 CB TYR A 14 8.902 0.953 -1.860 1.00 0.00 C ATOM 170 CG TYR A 14 8.839 2.159 -2.777 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.591 2.635 -3.223 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.026 2.798 -3.184 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.535 3.723 -4.116 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.970 3.905 -4.054 1.00 0.00 C ATOM 175 CZ TYR A 14 8.722 4.360 -4.533 1.00 0.00 C ATOM 176 OH TYR A 14 8.656 5.401 -5.408 1.00 0.00 O ATOM 0 H TYR A 14 6.793 -0.667 -2.620 1.00 0.00 H new ATOM 0 HA TYR A 14 9.634 -0.470 -3.351 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.065 1.000 -1.163 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.815 1.012 -1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.679 2.167 -2.881 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.981 2.439 -2.829 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.580 4.070 -4.482 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.880 4.404 -4.354 1.00 0.00 H new ATOM 0 HH TYR A 14 9.560 5.730 -5.594 1.00 0.00 H new ATOM 186 N CYS A 15 8.189 -2.210 -1.007 1.00 0.00 N ATOM 187 CA CYS A 15 8.381 -3.292 -0.024 1.00 0.00 C ATOM 188 C CYS A 15 7.425 -4.495 -0.212 1.00 0.00 C ATOM 189 O CYS A 15 6.632 -4.557 -1.154 1.00 0.00 O ATOM 190 CB CYS A 15 8.363 -2.700 1.399 1.00 0.00 C ATOM 191 SG CYS A 15 6.697 -2.215 1.923 1.00 0.00 S ATOM 0 H CYS A 15 7.208 -2.029 -1.222 1.00 0.00 H new ATOM 0 HA CYS A 15 9.363 -3.733 -0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.763 -3.433 2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.020 -1.831 1.437 1.00 0.00 H new ATOM 0 HG CYS A 15 6.099 -1.595 0.949 1.00 0.00 H new ATOM 196 N ASP A 16 7.545 -5.500 0.661 1.00 0.00 N ATOM 197 CA ASP A 16 6.823 -6.777 0.563 1.00 0.00 C ATOM 198 C ASP A 16 5.412 -6.774 1.193 1.00 0.00 C ATOM 199 O ASP A 16 4.728 -7.801 1.170 1.00 0.00 O ATOM 200 CB ASP A 16 7.708 -7.915 1.099 1.00 0.00 C ATOM 201 CG ASP A 16 8.913 -8.183 0.180 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.701 -8.656 -0.965 1.00 0.00 O ATOM 203 OD2 ASP A 16 10.069 -7.936 0.601 1.00 0.00 O ATOM 0 H ASP A 16 8.159 -5.450 1.474 1.00 0.00 H new ATOM 0 HA ASP A 16 6.626 -6.945 -0.496 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.062 -7.660 2.098 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.114 -8.824 1.194 1.00 0.00 H new ATOM 208 N PHE A 17 4.949 -5.644 1.739 1.00 0.00 N ATOM 209 CA PHE A 17 3.619 -5.530 2.352 1.00 0.00 C ATOM 210 C PHE A 17 2.481 -5.421 1.316 1.00 0.00 C ATOM 211 O PHE A 17 2.591 -4.718 0.307 1.00 0.00 O ATOM 212 CB PHE A 17 3.588 -4.366 3.353 1.00 0.00 C ATOM 213 CG PHE A 17 4.294 -4.667 4.663 1.00 0.00 C ATOM 214 CD1 PHE A 17 5.683 -4.471 4.791 1.00 0.00 C ATOM 215 CD2 PHE A 17 3.561 -5.166 5.759 1.00 0.00 C ATOM 216 CE1 PHE A 17 6.333 -4.765 6.004 1.00 0.00 C ATOM 217 CE2 PHE A 17 4.211 -5.459 6.972 1.00 0.00 C ATOM 218 CZ PHE A 17 5.598 -5.259 7.095 1.00 0.00 C ATOM 0 H PHE A 17 5.488 -4.779 1.769 1.00 0.00 H new ATOM 0 HA PHE A 17 3.436 -6.459 2.892 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.050 -3.492 2.894 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.550 -4.106 3.561 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.252 -4.093 3.954 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.497 -5.324 5.667 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.398 -4.611 6.097 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.644 -5.838 7.810 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.097 -5.485 8.026 1.00 0.00 H new ATOM 228 N TYR A 18 1.367 -6.104 1.603 1.00 0.00 N ATOM 229 CA TYR A 18 0.144 -6.102 0.791 1.00 0.00 C ATOM 230 C TYR A 18 -0.929 -5.109 1.254 1.00 0.00 C ATOM 231 O TYR A 18 -1.080 -4.827 2.446 1.00 0.00 O ATOM 232 CB TYR A 18 -0.419 -7.523 0.688 1.00 0.00 C ATOM 233 CG TYR A 18 0.389 -8.361 -0.272 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.084 -8.318 -1.643 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.509 -9.080 0.180 1.00 0.00 C ATOM 236 CE1 TYR A 18 0.900 -8.985 -2.569 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.328 -9.755 -0.741 1.00 0.00 C ATOM 238 CZ TYR A 18 2.022 -9.717 -2.122 1.00 0.00 C ATOM 239 OH TYR A 18 2.811 -10.367 -3.020 1.00 0.00 O ATOM 0 H TYR A 18 1.289 -6.692 2.433 1.00 0.00 H new ATOM 0 HA TYR A 18 0.438 -5.749 -0.197 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.417 -7.990 1.673 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.456 -7.483 0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.781 -7.770 -1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.740 -9.114 1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.670 -8.939 -3.623 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.192 -10.303 -0.395 1.00 0.00 H new ATOM 0 HH TYR A 18 3.540 -10.821 -2.547 1.00 0.00 H new ATOM 352 N LEU A 26 -3.114 3.398 0.979 1.00 0.00 N ATOM 353 CA LEU A 26 -1.929 2.978 0.221 1.00 0.00 C ATOM 354 C LEU A 26 -1.030 4.183 -0.110 1.00 0.00 C ATOM 355 O LEU A 26 0.195 4.095 -0.018 1.00 0.00 O ATOM 356 CB LEU A 26 -2.387 2.240 -1.051 1.00 0.00 C ATOM 357 CG LEU A 26 -1.243 1.875 -2.018 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.208 0.945 -1.383 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.816 1.198 -3.261 1.00 0.00 C ATOM 0 HA LEU A 26 -1.329 2.298 0.826 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.907 1.327 -0.760 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.109 2.863 -1.579 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.740 2.806 -2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.574 0.721 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.233 1.431 -0.513 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.692 0.019 -1.074 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.005 0.941 -3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.346 0.291 -2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.507 1.878 -3.760 1.00 0.00 H new ATOM 371 N GLN A 27 -1.629 5.322 -0.472 1.00 0.00 N ATOM 372 CA GLN A 27 -0.897 6.520 -0.900 1.00 0.00 C ATOM 373 C GLN A 27 0.024 7.044 0.210 1.00 0.00 C ATOM 374 O GLN A 27 1.197 7.303 -0.052 1.00 0.00 O ATOM 375 CB GLN A 27 -1.876 7.612 -1.356 1.00 0.00 C ATOM 376 CG GLN A 27 -2.735 7.190 -2.563 1.00 0.00 C ATOM 377 CD GLN A 27 -3.759 8.247 -2.987 1.00 0.00 C ATOM 378 OE1 GLN A 27 -4.074 9.199 -2.284 1.00 0.00 O ATOM 379 NE2 GLN A 27 -4.347 8.106 -4.158 1.00 0.00 N ATOM 0 H GLN A 27 -2.642 5.440 -0.477 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.267 6.242 -1.745 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.531 7.873 -0.525 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.314 8.510 -1.614 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.080 6.972 -3.406 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.259 6.266 -2.320 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.101 7.321 -4.761 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.048 8.782 -4.461 1.00 0.00 H new ATOM 388 N ARG A 28 -0.453 7.102 1.465 1.00 0.00 N ATOM 389 CA ARG A 28 0.350 7.513 2.634 1.00 0.00 C ATOM 390 C ARG A 28 1.544 6.589 2.907 1.00 0.00 C ATOM 391 O ARG A 28 2.603 7.065 3.309 1.00 0.00 O ATOM 392 CB ARG A 28 -0.562 7.682 3.867 1.00 0.00 C ATOM 393 CG ARG A 28 -1.083 6.356 4.445 1.00 0.00 C ATOM 394 CD ARG A 28 -2.118 6.589 5.550 1.00 0.00 C ATOM 395 NE ARG A 28 -2.518 5.315 6.181 1.00 0.00 N ATOM 396 CZ ARG A 28 -1.983 4.719 7.228 1.00 0.00 C ATOM 397 NH1 ARG A 28 -0.991 5.225 7.908 1.00 0.00 N ATOM 398 NH2 ARG A 28 -2.464 3.572 7.599 1.00 0.00 N ATOM 0 H ARG A 28 -1.416 6.863 1.701 1.00 0.00 H new ATOM 0 HA ARG A 28 0.797 8.480 2.402 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.012 8.214 4.643 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.412 8.307 3.594 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.529 5.762 3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.248 5.779 4.844 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.705 7.258 6.305 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.995 7.083 5.132 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.309 4.835 5.752 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.593 6.124 7.637 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.614 4.722 8.711 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.238 3.153 7.084 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.068 3.090 8.406 1.00 0.00 H new ATOM 412 N HIS A 29 1.403 5.289 2.638 1.00 0.00 N ATOM 413 CA HIS A 29 2.475 4.298 2.779 1.00 0.00 C ATOM 414 C HIS A 29 3.533 4.432 1.668 1.00 0.00 C ATOM 415 O HIS A 29 4.729 4.293 1.924 1.00 0.00 O ATOM 416 CB HIS A 29 1.846 2.897 2.808 1.00 0.00 C ATOM 417 CG HIS A 29 2.863 1.791 2.897 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.472 1.328 4.041 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.356 1.057 1.852 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.310 0.338 3.704 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.306 0.148 2.363 1.00 0.00 N ATOM 0 H HIS A 29 0.525 4.887 2.310 1.00 0.00 H new ATOM 0 HA HIS A 29 3.006 4.473 3.715 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.168 2.828 3.659 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.245 2.757 1.910 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.313 1.679 4.985 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.068 1.157 0.816 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.905 -0.229 4.404 1.00 0.00 H new ATOM 429 N ILE A 30 3.120 4.758 0.441 1.00 0.00 N ATOM 430 CA ILE A 30 4.038 5.001 -0.683 1.00 0.00 C ATOM 431 C ILE A 30 4.776 6.331 -0.528 1.00 0.00 C ATOM 432 O ILE A 30 6.002 6.377 -0.623 1.00 0.00 O ATOM 433 CB ILE A 30 3.265 4.928 -2.013 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.865 3.464 -2.286 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.110 5.506 -3.159 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.934 3.341 -3.492 1.00 0.00 C ATOM 0 H ILE A 30 2.136 4.862 0.194 1.00 0.00 H new ATOM 0 HA ILE A 30 4.800 4.222 -0.685 1.00 0.00 H new ATOM 0 HB ILE A 30 2.359 5.530 -1.945 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.762 2.869 -2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.373 3.052 -1.405 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.548 5.446 -4.091 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.349 6.548 -2.945 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.033 4.934 -3.255 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.677 2.293 -3.648 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.025 3.914 -3.310 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.435 3.728 -4.379 1.00 0.00 H new ATOM 448 N TRP A 31 4.046 7.405 -0.231 1.00 0.00 N ATOM 449 CA TRP A 31 4.615 8.726 0.068 1.00 0.00 C ATOM 450 C TRP A 31 5.657 8.680 1.200 1.00 0.00 C ATOM 451 O TRP A 31 6.606 9.464 1.203 1.00 0.00 O ATOM 452 CB TRP A 31 3.470 9.687 0.414 1.00 0.00 C ATOM 453 CG TRP A 31 2.608 10.105 -0.738 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.010 10.195 -2.026 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.199 10.505 -0.737 1.00 0.00 C ATOM 456 NE1 TRP A 31 1.957 10.582 -2.819 1.00 0.00 N ATOM 457 CE2 TRP A 31 0.812 10.794 -2.082 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.208 10.657 0.260 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.488 11.200 -2.422 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -1.102 11.063 -0.070 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.450 11.333 -1.405 1.00 0.00 C ATOM 0 H TRP A 31 3.027 7.386 -0.190 1.00 0.00 H new ATOM 0 HA TRP A 31 5.147 9.079 -0.815 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.838 9.215 1.166 1.00 0.00 H new ATOM 0 HB3 TRP A 31 3.895 10.581 0.870 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.010 9.993 -2.379 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.016 10.698 -3.831 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.458 10.459 1.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.746 11.407 -3.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.843 11.167 0.709 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.455 11.642 -1.649 1.00 0.00 H new ATOM 472 N ALA A 32 5.541 7.719 2.121 1.00 0.00 N ATOM 473 CA ALA A 32 6.529 7.491 3.172 1.00 0.00 C ATOM 474 C ALA A 32 7.838 6.865 2.642 1.00 0.00 C ATOM 475 O ALA A 32 8.922 7.291 3.046 1.00 0.00 O ATOM 476 CB ALA A 32 5.889 6.619 4.256 1.00 0.00 C ATOM 0 H ALA A 32 4.752 7.074 2.156 1.00 0.00 H new ATOM 0 HA ALA A 32 6.820 8.455 3.590 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.612 6.437 5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.019 7.130 4.667 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.580 5.668 3.822 1.00 0.00 H new ATOM 482 N HIS A 33 7.762 5.919 1.696 1.00 0.00 N ATOM 483 CA HIS A 33 8.940 5.387 0.992 1.00 0.00 C ATOM 484 C HIS A 33 9.609 6.448 0.099 1.00 0.00 C ATOM 485 O HIS A 33 10.837 6.488 -0.006 1.00 0.00 O ATOM 486 CB HIS A 33 8.550 4.173 0.139 1.00 0.00 C ATOM 487 CG HIS A 33 8.136 2.948 0.915 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.950 2.176 1.711 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.940 2.293 0.811 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.270 1.079 2.078 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.032 1.082 1.529 1.00 0.00 N ATOM 0 H HIS A 33 6.882 5.500 1.396 1.00 0.00 H new ATOM 0 HA HIS A 33 9.659 5.087 1.754 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.730 4.460 -0.519 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.394 3.911 -0.499 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.073 2.643 0.271 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.656 0.302 2.721 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.316 0.360 1.616 1.00 0.00 H new ATOM 499 N GLU A 34 8.822 7.347 -0.502 1.00 0.00 N ATOM 500 CA GLU A 34 9.315 8.509 -1.260 1.00 0.00 C ATOM 501 C GLU A 34 9.875 9.643 -0.368 1.00 0.00 C ATOM 502 O GLU A 34 10.457 10.602 -0.885 1.00 0.00 O ATOM 503 CB GLU A 34 8.205 9.042 -2.182 1.00 0.00 C ATOM 504 CG GLU A 34 7.863 8.075 -3.320 1.00 0.00 C ATOM 505 CD GLU A 34 6.930 8.754 -4.343 1.00 0.00 C ATOM 506 OE1 GLU A 34 5.708 8.859 -4.084 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.418 9.208 -5.409 1.00 0.00 O ATOM 0 H GLU A 34 7.804 7.289 -0.476 1.00 0.00 H new ATOM 0 HA GLU A 34 10.157 8.157 -1.856 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.309 9.232 -1.592 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.517 9.997 -2.604 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.778 7.748 -3.814 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.383 7.184 -2.916 1.00 0.00 H new ATOM 514 N GLY A 35 9.734 9.551 0.959 1.00 0.00 N ATOM 515 CA GLY A 35 10.267 10.524 1.923 1.00 0.00 C ATOM 516 C GLY A 35 9.528 11.870 1.957 1.00 0.00 C ATOM 517 O GLY A 35 10.127 12.890 2.308 1.00 0.00 O ATOM 0 H GLY A 35 9.235 8.781 1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.234 10.082 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.316 10.707 1.690 1.00 0.00 H new