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 141:sc= 1.97 USER MOD Set 1.2: A 15 CYS SG : rot -49:sc= 1.16 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.762 K(o=3.7,f=-3.1) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.22 K(o=3.7,f=-2.5!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -172:sc= 1.2 (180deg=1.14) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.00174 USER MOD Single : A 10 MET CE :methyl -161:sc= -0.0643 (180deg=-1.16) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0152 K(o=-0.015,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.351 -5.856 -3.829 1.00 0.00 N ATOM 103 CA MET A 10 -2.269 -5.047 -4.404 1.00 0.00 C ATOM 104 C MET A 10 -0.986 -5.216 -3.575 1.00 0.00 C ATOM 105 O MET A 10 -1.072 -5.403 -2.359 1.00 0.00 O ATOM 106 CB MET A 10 -2.736 -3.582 -4.545 1.00 0.00 C ATOM 107 CG MET A 10 -2.355 -2.637 -3.397 1.00 0.00 C ATOM 108 SD MET A 10 -0.677 -1.946 -3.499 1.00 0.00 S ATOM 109 CE MET A 10 -0.076 -2.267 -1.820 1.00 0.00 C ATOM 0 HA MET A 10 -2.024 -5.391 -5.409 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.326 -3.179 -5.471 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.821 -3.576 -4.648 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.070 -1.815 -3.370 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.454 -3.176 -2.455 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.780 -1.625 -1.611 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.870 -2.058 -1.103 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.224 -3.311 -1.735 1.00 0.00 H new ATOM 119 N LYS A 11 0.192 -5.116 -4.207 1.00 0.00 N ATOM 120 CA LYS A 11 1.506 -5.118 -3.535 1.00 0.00 C ATOM 121 C LYS A 11 2.233 -3.778 -3.703 1.00 0.00 C ATOM 122 O LYS A 11 2.221 -3.197 -4.792 1.00 0.00 O ATOM 123 CB LYS A 11 2.354 -6.298 -4.036 1.00 0.00 C ATOM 124 CG LYS A 11 3.536 -6.553 -3.090 1.00 0.00 C ATOM 125 CD LYS A 11 4.336 -7.801 -3.478 1.00 0.00 C ATOM 126 CE LYS A 11 5.337 -8.070 -2.355 1.00 0.00 C ATOM 127 NZ LYS A 11 6.014 -9.379 -2.494 1.00 0.00 N ATOM 0 H LYS A 11 0.263 -5.030 -5.221 1.00 0.00 H new ATOM 0 HA LYS A 11 1.343 -5.247 -2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.736 -7.193 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.723 -6.087 -5.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.196 -5.685 -3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.165 -6.665 -2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.673 -8.655 -3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.854 -7.646 -4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.086 -7.278 -2.344 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.820 -8.033 -1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.578 -9.571 -1.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.302 -10.127 -2.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.639 -9.360 -3.325 1.00 0.00 H new ATOM 141 N CYS A 12 2.876 -3.309 -2.631 1.00 0.00 N ATOM 142 CA CYS A 12 3.549 -2.012 -2.558 1.00 0.00 C ATOM 143 C CYS A 12 4.628 -1.851 -3.654 1.00 0.00 C ATOM 144 O CYS A 12 5.401 -2.785 -3.905 1.00 0.00 O ATOM 145 CB CYS A 12 4.137 -1.900 -1.147 1.00 0.00 C ATOM 146 SG CYS A 12 5.115 -0.374 -0.916 1.00 0.00 S ATOM 0 H CYS A 12 2.944 -3.839 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 12 2.841 -1.204 -2.742 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.328 -1.923 -0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.769 -2.766 -0.950 1.00 0.00 H new ATOM 0 HG CYS A 12 4.903 0.101 0.276 1.00 0.00 H new ATOM 151 N PRO A 13 4.711 -0.674 -4.306 1.00 0.00 N ATOM 152 CA PRO A 13 5.715 -0.403 -5.333 1.00 0.00 C ATOM 153 C PRO A 13 7.154 -0.272 -4.790 1.00 0.00 C ATOM 154 O PRO A 13 8.086 -0.145 -5.590 1.00 0.00 O ATOM 155 CB PRO A 13 5.219 0.844 -6.076 1.00 0.00 C ATOM 156 CG PRO A 13 4.262 1.532 -5.104 1.00 0.00 C ATOM 157 CD PRO A 13 3.746 0.412 -4.216 1.00 0.00 C ATOM 0 HA PRO A 13 5.808 -1.251 -6.012 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.048 1.499 -6.343 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.713 0.575 -7.003 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.773 2.297 -4.520 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.447 2.026 -5.633 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.642 0.752 -3.186 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.760 0.082 -4.544 1.00 0.00 H new ATOM 165 N TYR A 14 7.361 -0.328 -3.464 1.00 0.00 N ATOM 166 CA TYR A 14 8.678 -0.190 -2.815 1.00 0.00 C ATOM 167 C TYR A 14 9.042 -1.323 -1.836 1.00 0.00 C ATOM 168 O TYR A 14 10.235 -1.580 -1.649 1.00 0.00 O ATOM 169 CB TYR A 14 8.737 1.152 -2.075 1.00 0.00 C ATOM 170 CG TYR A 14 8.661 2.378 -2.967 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.407 2.851 -3.394 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.839 3.035 -3.372 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.330 3.950 -4.272 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.765 4.155 -4.220 1.00 0.00 C ATOM 175 CZ TYR A 14 8.511 4.606 -4.687 1.00 0.00 C ATOM 176 OH TYR A 14 8.449 5.662 -5.545 1.00 0.00 O ATOM 0 H TYR A 14 6.602 -0.474 -2.798 1.00 0.00 H new ATOM 0 HA TYR A 14 9.412 -0.245 -3.619 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.917 1.191 -1.358 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.664 1.194 -1.502 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.503 2.372 -3.049 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.800 2.679 -3.031 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.369 4.291 -4.628 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.668 4.670 -4.514 1.00 0.00 H new ATOM 0 HH TYR A 14 9.354 5.993 -5.723 1.00 0.00 H new ATOM 186 N CYS A 15 8.060 -1.993 -1.209 1.00 0.00 N ATOM 187 CA CYS A 15 8.301 -3.047 -0.208 1.00 0.00 C ATOM 188 C CYS A 15 7.382 -4.285 -0.350 1.00 0.00 C ATOM 189 O CYS A 15 6.689 -4.471 -1.351 1.00 0.00 O ATOM 190 CB CYS A 15 8.299 -2.420 1.201 1.00 0.00 C ATOM 191 SG CYS A 15 6.623 -2.094 1.811 1.00 0.00 S ATOM 0 H CYS A 15 7.070 -1.818 -1.383 1.00 0.00 H new ATOM 0 HA CYS A 15 9.289 -3.467 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.811 -3.088 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.863 -1.488 1.181 1.00 0.00 H new ATOM 0 HG CYS A 15 5.946 -1.458 0.902 1.00 0.00 H new ATOM 196 N ASP A 16 7.436 -5.181 0.640 1.00 0.00 N ATOM 197 CA ASP A 16 6.760 -6.483 0.630 1.00 0.00 C ATOM 198 C ASP A 16 5.287 -6.440 1.105 1.00 0.00 C ATOM 199 O ASP A 16 4.592 -7.454 1.034 1.00 0.00 O ATOM 200 CB ASP A 16 7.605 -7.479 1.444 1.00 0.00 C ATOM 201 CG ASP A 16 7.226 -8.947 1.179 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.262 -9.375 -0.001 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.945 -9.689 2.150 1.00 0.00 O ATOM 0 H ASP A 16 7.966 -5.016 1.496 1.00 0.00 H new ATOM 0 HA ASP A 16 6.688 -6.813 -0.406 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.659 -7.333 1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.486 -7.265 2.506 1.00 0.00 H new ATOM 208 N PHE A 17 4.798 -5.291 1.586 1.00 0.00 N ATOM 209 CA PHE A 17 3.449 -5.149 2.157 1.00 0.00 C ATOM 210 C PHE A 17 2.318 -5.133 1.108 1.00 0.00 C ATOM 211 O PHE A 17 2.495 -4.694 -0.034 1.00 0.00 O ATOM 212 CB PHE A 17 3.383 -3.909 3.065 1.00 0.00 C ATOM 213 CG PHE A 17 3.971 -4.121 4.451 1.00 0.00 C ATOM 214 CD1 PHE A 17 5.364 -4.110 4.652 1.00 0.00 C ATOM 215 CD2 PHE A 17 3.114 -4.334 5.551 1.00 0.00 C ATOM 216 CE1 PHE A 17 5.897 -4.310 5.939 1.00 0.00 C ATOM 217 CE2 PHE A 17 3.647 -4.533 6.836 1.00 0.00 C ATOM 218 CZ PHE A 17 5.041 -4.521 7.032 1.00 0.00 C ATOM 0 H PHE A 17 5.332 -4.422 1.591 1.00 0.00 H new ATOM 0 HA PHE A 17 3.274 -6.045 2.752 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.911 -3.088 2.580 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.342 -3.602 3.167 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.027 -3.947 3.815 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.044 -4.344 5.405 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.967 -4.301 6.086 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.986 -4.695 7.675 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.451 -4.674 8.020 1.00 0.00 H new ATOM 228 N TYR A 18 1.127 -5.571 1.536 1.00 0.00 N ATOM 229 CA TYR A 18 -0.099 -5.647 0.731 1.00 0.00 C ATOM 230 C TYR A 18 -1.228 -4.752 1.264 1.00 0.00 C ATOM 231 O TYR A 18 -1.355 -4.549 2.474 1.00 0.00 O ATOM 232 CB TYR A 18 -0.599 -7.097 0.668 1.00 0.00 C ATOM 233 CG TYR A 18 0.394 -8.070 0.071 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.431 -8.263 -1.321 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.293 -8.758 0.904 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.378 -9.134 -1.884 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.243 -9.631 0.345 1.00 0.00 C ATOM 238 CZ TYR A 18 2.291 -9.823 -1.054 1.00 0.00 C ATOM 239 OH TYR A 18 3.212 -10.666 -1.599 1.00 0.00 O ATOM 0 H TYR A 18 0.985 -5.896 2.493 1.00 0.00 H new ATOM 0 HA TYR A 18 0.164 -5.286 -0.263 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.852 -7.426 1.676 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.518 -7.128 0.082 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.269 -7.742 -1.957 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.254 -8.616 1.974 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.409 -9.278 -2.954 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.937 -10.155 0.986 1.00 0.00 H new ATOM 0 HH TYR A 18 3.761 -11.056 -0.887 1.00 0.00 H new ATOM 352 N LEU A 26 -2.720 3.852 1.609 1.00 0.00 N ATOM 353 CA LEU A 26 -1.701 3.336 0.686 1.00 0.00 C ATOM 354 C LEU A 26 -0.886 4.489 0.084 1.00 0.00 C ATOM 355 O LEU A 26 0.335 4.393 -0.009 1.00 0.00 O ATOM 356 CB LEU A 26 -2.349 2.467 -0.410 1.00 0.00 C ATOM 357 CG LEU A 26 -1.355 1.997 -1.494 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.209 1.153 -0.932 1.00 0.00 C ATOM 359 CD2 LEU A 26 -2.077 1.170 -2.552 1.00 0.00 C ATOM 0 HA LEU A 26 -1.014 2.701 1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.807 1.594 0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.150 3.033 -0.885 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.932 2.904 -1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.454 0.854 -1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.351 1.739 -0.203 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.615 0.264 -0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.364 0.846 -3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.531 0.297 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.853 1.776 -3.020 1.00 0.00 H new ATOM 371 N GLN A 27 -1.535 5.603 -0.275 1.00 0.00 N ATOM 372 CA GLN A 27 -0.825 6.791 -0.766 1.00 0.00 C ATOM 373 C GLN A 27 0.149 7.322 0.297 1.00 0.00 C ATOM 374 O GLN A 27 1.316 7.555 -0.014 1.00 0.00 O ATOM 375 CB GLN A 27 -1.808 7.882 -1.225 1.00 0.00 C ATOM 376 CG GLN A 27 -2.772 7.449 -2.346 1.00 0.00 C ATOM 377 CD GLN A 27 -2.101 7.104 -3.679 1.00 0.00 C ATOM 378 OE1 GLN A 27 -0.924 7.342 -3.925 1.00 0.00 O ATOM 379 NE2 GLN A 27 -2.835 6.533 -4.610 1.00 0.00 N ATOM 0 H GLN A 27 -2.549 5.707 -0.235 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.240 6.497 -1.638 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.394 8.208 -0.366 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.238 8.745 -1.568 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.336 6.581 -2.005 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.492 8.250 -2.515 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.817 6.325 -4.429 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.422 6.298 -5.513 1.00 0.00 H new ATOM 388 N ARG A 28 -0.271 7.392 1.571 1.00 0.00 N ATOM 389 CA ARG A 28 0.584 7.706 2.728 1.00 0.00 C ATOM 390 C ARG A 28 1.745 6.718 2.896 1.00 0.00 C ATOM 391 O ARG A 28 2.885 7.147 3.059 1.00 0.00 O ATOM 392 CB ARG A 28 -0.320 7.745 3.966 1.00 0.00 C ATOM 393 CG ARG A 28 0.380 8.279 5.222 1.00 0.00 C ATOM 394 CD ARG A 28 -0.589 8.222 6.410 1.00 0.00 C ATOM 395 NE ARG A 28 -0.812 6.839 6.881 1.00 0.00 N ATOM 396 CZ ARG A 28 -0.073 6.130 7.713 1.00 0.00 C ATOM 397 NH1 ARG A 28 1.012 6.590 8.272 1.00 0.00 N ATOM 398 NH2 ARG A 28 -0.441 4.916 7.981 1.00 0.00 N ATOM 0 H ARG A 28 -1.243 7.227 1.832 1.00 0.00 H new ATOM 0 HA ARG A 28 1.064 8.673 2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.188 8.368 3.752 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.691 6.740 4.167 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.269 7.686 5.436 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.712 9.304 5.058 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.194 8.824 7.228 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.542 8.664 6.121 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.643 6.373 6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.325 7.540 8.073 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.547 6.000 8.909 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.283 4.532 7.552 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.111 4.345 8.621 1.00 0.00 H new ATOM 412 N HIS A 29 1.480 5.413 2.805 1.00 0.00 N ATOM 413 CA HIS A 29 2.504 4.361 2.873 1.00 0.00 C ATOM 414 C HIS A 29 3.553 4.486 1.748 1.00 0.00 C ATOM 415 O HIS A 29 4.742 4.263 1.977 1.00 0.00 O ATOM 416 CB HIS A 29 1.799 2.993 2.847 1.00 0.00 C ATOM 417 CG HIS A 29 2.738 1.814 2.857 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.202 1.149 3.968 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.294 1.211 1.763 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.029 0.171 3.562 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.153 0.185 2.213 1.00 0.00 N ATOM 0 H HIS A 29 0.535 5.049 2.680 1.00 0.00 H new ATOM 0 HA HIS A 29 3.062 4.469 3.803 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.136 2.922 3.709 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.172 2.937 1.957 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.960 1.362 4.936 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.108 1.474 0.732 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.525 -0.528 4.219 1.00 0.00 H new ATOM 429 N ILE A 30 3.143 4.884 0.542 1.00 0.00 N ATOM 430 CA ILE A 30 4.040 5.105 -0.602 1.00 0.00 C ATOM 431 C ILE A 30 4.834 6.407 -0.460 1.00 0.00 C ATOM 432 O ILE A 30 6.060 6.400 -0.580 1.00 0.00 O ATOM 433 CB ILE A 30 3.229 5.060 -1.910 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.790 3.608 -2.187 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.058 5.621 -3.075 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.755 3.521 -3.310 1.00 0.00 C ATOM 0 H ILE A 30 2.163 5.066 0.326 1.00 0.00 H new ATOM 0 HA ILE A 30 4.779 4.304 -0.627 1.00 0.00 H new ATOM 0 HB ILE A 30 2.340 5.682 -1.809 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.662 3.011 -2.452 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.373 3.176 -1.277 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.470 5.582 -3.992 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.331 6.655 -2.863 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.962 5.025 -3.198 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.477 2.479 -3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.870 4.095 -3.035 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.179 3.927 -4.228 1.00 0.00 H new ATOM 448 N TRP A 31 4.157 7.512 -0.149 1.00 0.00 N ATOM 449 CA TRP A 31 4.790 8.807 0.136 1.00 0.00 C ATOM 450 C TRP A 31 5.850 8.714 1.250 1.00 0.00 C ATOM 451 O TRP A 31 6.840 9.442 1.227 1.00 0.00 O ATOM 452 CB TRP A 31 3.700 9.825 0.496 1.00 0.00 C ATOM 453 CG TRP A 31 2.846 10.291 -0.644 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.258 10.419 -1.925 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.442 10.707 -0.638 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.212 10.836 -2.713 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.065 11.038 -1.976 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.447 10.845 0.356 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.228 11.469 -2.311 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.855 11.277 0.032 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.194 11.587 -1.297 1.00 0.00 C ATOM 0 H TRP A 31 3.139 7.537 -0.086 1.00 0.00 H new ATOM 0 HA TRP A 31 5.321 9.133 -0.759 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.053 9.384 1.255 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.176 10.695 0.949 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.260 10.223 -2.277 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.277 10.979 -3.721 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.689 10.615 1.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.477 11.707 -3.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.598 11.371 0.810 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.194 11.915 -1.538 1.00 0.00 H new ATOM 472 N ALA A 32 5.695 7.768 2.180 1.00 0.00 N ATOM 473 CA ALA A 32 6.680 7.483 3.224 1.00 0.00 C ATOM 474 C ALA A 32 7.966 6.826 2.676 1.00 0.00 C ATOM 475 O ALA A 32 9.063 7.179 3.112 1.00 0.00 O ATOM 476 CB ALA A 32 6.015 6.611 4.293 1.00 0.00 C ATOM 0 H ALA A 32 4.870 7.171 2.229 1.00 0.00 H new ATOM 0 HA ALA A 32 7.004 8.427 3.661 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.735 6.388 5.080 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.164 7.143 4.719 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.672 5.680 3.841 1.00 0.00 H new ATOM 482 N HIS A 33 7.863 5.933 1.682 1.00 0.00 N ATOM 483 CA HIS A 33 9.025 5.385 0.964 1.00 0.00 C ATOM 484 C HIS A 33 9.722 6.446 0.093 1.00 0.00 C ATOM 485 O HIS A 33 10.949 6.458 -0.014 1.00 0.00 O ATOM 486 CB HIS A 33 8.609 4.192 0.096 1.00 0.00 C ATOM 487 CG HIS A 33 8.119 2.992 0.864 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.859 2.218 1.726 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.905 2.385 0.720 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.114 1.165 2.095 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.907 1.198 1.479 1.00 0.00 N ATOM 0 H HIS A 33 6.970 5.569 1.351 1.00 0.00 H new ATOM 0 HA HIS A 33 9.738 5.053 1.719 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.823 4.514 -0.587 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.460 3.892 -0.516 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.082 2.752 0.125 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.432 0.398 2.786 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.158 0.509 1.550 1.00 0.00 H new ATOM 499 N GLU A 34 8.957 7.386 -0.475 1.00 0.00 N ATOM 500 CA GLU A 34 9.483 8.581 -1.159 1.00 0.00 C ATOM 501 C GLU A 34 10.064 9.649 -0.198 1.00 0.00 C ATOM 502 O GLU A 34 10.617 10.654 -0.651 1.00 0.00 O ATOM 503 CB GLU A 34 8.400 9.190 -2.066 1.00 0.00 C ATOM 504 CG GLU A 34 8.013 8.264 -3.227 1.00 0.00 C ATOM 505 CD GLU A 34 7.107 9.002 -4.230 1.00 0.00 C ATOM 506 OE1 GLU A 34 5.870 9.048 -4.018 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.624 9.555 -5.231 1.00 0.00 O ATOM 0 H GLU A 34 7.938 7.340 -0.474 1.00 0.00 H new ATOM 0 HA GLU A 34 10.324 8.245 -1.765 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.514 9.410 -1.470 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.758 10.138 -2.466 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.912 7.910 -3.732 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.497 7.385 -2.841 1.00 0.00 H new ATOM 514 N GLY A 35 9.976 9.442 1.123 1.00 0.00 N ATOM 515 CA GLY A 35 10.568 10.311 2.148 1.00 0.00 C ATOM 516 C GLY A 35 9.827 11.632 2.398 1.00 0.00 C ATOM 517 O GLY A 35 10.423 12.566 2.940 1.00 0.00 O ATOM 0 H GLY A 35 9.478 8.644 1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.616 9.758 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.594 10.538 1.859 1.00 0.00 H new