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 144:sc= 1.98 USER MOD Set 1.2: A 15 CYS SG : rot -48:sc= 1.2 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.99 K(o=3.9,f=-3) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.236 K(o=3.9,f=-2.6!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 174:sc= 1.44 (180deg=1.16) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.254 USER MOD Single : A 10 MET CE :methyl -161:sc= -0.412 (180deg=-2.03) USER MOD Single : A 14 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 -3.069 -5.925 -4.106 1.00 0.00 N ATOM 103 CA MET A 10 -1.923 -5.222 -4.699 1.00 0.00 C ATOM 104 C MET A 10 -0.686 -5.333 -3.791 1.00 0.00 C ATOM 105 O MET A 10 -0.837 -5.460 -2.573 1.00 0.00 O ATOM 106 CB MET A 10 -2.336 -3.772 -5.028 1.00 0.00 C ATOM 107 CG MET A 10 -2.023 -2.711 -3.964 1.00 0.00 C ATOM 108 SD MET A 10 -0.334 -2.045 -4.005 1.00 0.00 S ATOM 109 CE MET A 10 0.144 -2.295 -2.276 1.00 0.00 C ATOM 0 HA MET A 10 -1.630 -5.690 -5.639 1.00 0.00 H new ATOM 0 HB2 MET A 10 -1.844 -3.480 -5.956 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.409 -3.758 -5.218 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.724 -1.885 -4.081 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.201 -3.144 -2.980 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.994 -1.656 -2.038 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.694 -2.041 -1.627 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.419 -3.338 -2.122 1.00 0.00 H new ATOM 119 N LYS A 11 0.526 -5.254 -4.362 1.00 0.00 N ATOM 120 CA LYS A 11 1.804 -5.249 -3.624 1.00 0.00 C ATOM 121 C LYS A 11 2.563 -3.924 -3.783 1.00 0.00 C ATOM 122 O LYS A 11 2.632 -3.375 -4.886 1.00 0.00 O ATOM 123 CB LYS A 11 2.661 -6.449 -4.052 1.00 0.00 C ATOM 124 CG LYS A 11 3.786 -6.695 -3.037 1.00 0.00 C ATOM 125 CD LYS A 11 4.576 -7.969 -3.355 1.00 0.00 C ATOM 126 CE LYS A 11 5.482 -8.260 -2.157 1.00 0.00 C ATOM 127 NZ LYS A 11 5.983 -9.654 -2.140 1.00 0.00 N ATOM 0 H LYS A 11 0.650 -5.190 -5.372 1.00 0.00 H new ATOM 0 HA LYS A 11 1.579 -5.343 -2.562 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.036 -7.339 -4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.087 -6.266 -5.039 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.463 -5.840 -3.031 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.361 -6.772 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.900 -8.804 -3.536 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.168 -7.837 -4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.329 -7.575 -2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.932 -8.065 -1.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.670 -9.767 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.187 -10.307 -1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.445 -9.868 -3.047 1.00 0.00 H new ATOM 141 N CYS A 12 3.138 -3.430 -2.684 1.00 0.00 N ATOM 142 CA CYS A 12 3.793 -2.127 -2.588 1.00 0.00 C ATOM 143 C CYS A 12 4.941 -1.964 -3.612 1.00 0.00 C ATOM 144 O CYS A 12 5.739 -2.892 -3.803 1.00 0.00 O ATOM 145 CB CYS A 12 4.278 -1.987 -1.139 1.00 0.00 C ATOM 146 SG CYS A 12 5.196 -0.437 -0.844 1.00 0.00 S ATOM 0 H CYS A 12 3.160 -3.947 -1.805 1.00 0.00 H new ATOM 0 HA CYS A 12 3.093 -1.329 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.420 -2.028 -0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.917 -2.835 -0.892 1.00 0.00 H new ATOM 0 HG CYS A 12 4.934 0.002 0.351 1.00 0.00 H new ATOM 151 N PRO A 13 5.055 -0.791 -4.268 1.00 0.00 N ATOM 152 CA PRO A 13 6.123 -0.516 -5.226 1.00 0.00 C ATOM 153 C PRO A 13 7.522 -0.368 -4.585 1.00 0.00 C ATOM 154 O PRO A 13 8.504 -0.246 -5.321 1.00 0.00 O ATOM 155 CB PRO A 13 5.672 0.725 -6.007 1.00 0.00 C ATOM 156 CG PRO A 13 4.639 1.406 -5.109 1.00 0.00 C ATOM 157 CD PRO A 13 4.072 0.283 -4.257 1.00 0.00 C ATOM 0 HA PRO A 13 6.266 -1.367 -5.892 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.512 1.388 -6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.238 0.450 -6.968 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.098 2.179 -4.492 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.859 1.889 -5.698 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.886 0.626 -3.239 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.118 -0.062 -4.657 1.00 0.00 H new ATOM 165 N TYR A 14 7.636 -0.407 -3.247 1.00 0.00 N ATOM 166 CA TYR A 14 8.904 -0.245 -2.512 1.00 0.00 C ATOM 167 C TYR A 14 9.204 -1.348 -1.479 1.00 0.00 C ATOM 168 O TYR A 14 10.383 -1.585 -1.197 1.00 0.00 O ATOM 169 CB TYR A 14 8.905 1.117 -1.809 1.00 0.00 C ATOM 170 CG TYR A 14 8.870 2.315 -2.738 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.635 2.787 -3.220 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.067 2.951 -3.122 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.600 3.865 -4.125 1.00 0.00 C ATOM 174 CE2 TYR A 14 10.032 4.049 -4.002 1.00 0.00 C ATOM 175 CZ TYR A 14 8.797 4.500 -4.519 1.00 0.00 C ATOM 176 OH TYR A 14 8.752 5.533 -5.403 1.00 0.00 O ATOM 0 H TYR A 14 6.835 -0.555 -2.633 1.00 0.00 H new ATOM 0 HA TYR A 14 9.693 -0.320 -3.261 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.043 1.167 -1.143 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.795 1.186 -1.184 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.715 2.323 -2.896 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.013 2.596 -2.741 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.654 4.207 -4.519 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.949 4.546 -4.282 1.00 0.00 H new ATOM 0 HH TYR A 14 9.660 5.861 -5.570 1.00 0.00 H new ATOM 186 N CYS A 15 8.188 -2.016 -0.913 1.00 0.00 N ATOM 187 CA CYS A 15 8.362 -3.063 0.110 1.00 0.00 C ATOM 188 C CYS A 15 7.495 -4.326 -0.116 1.00 0.00 C ATOM 189 O CYS A 15 6.852 -4.501 -1.153 1.00 0.00 O ATOM 190 CB CYS A 15 8.221 -2.443 1.515 1.00 0.00 C ATOM 191 SG CYS A 15 6.495 -2.146 1.992 1.00 0.00 S ATOM 0 H CYS A 15 7.212 -1.844 -1.154 1.00 0.00 H new ATOM 0 HA CYS A 15 9.375 -3.454 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.685 -3.105 2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.768 -1.501 1.546 1.00 0.00 H new ATOM 0 HG CYS A 15 5.877 -1.534 1.026 1.00 0.00 H new ATOM 196 N ASP A 16 7.535 -5.250 0.847 1.00 0.00 N ATOM 197 CA ASP A 16 6.879 -6.561 0.780 1.00 0.00 C ATOM 198 C ASP A 16 5.377 -6.532 1.152 1.00 0.00 C ATOM 199 O ASP A 16 4.702 -7.559 1.069 1.00 0.00 O ATOM 200 CB ASP A 16 7.677 -7.542 1.658 1.00 0.00 C ATOM 201 CG ASP A 16 7.297 -9.016 1.427 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.368 -9.483 0.263 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.981 -9.727 2.413 1.00 0.00 O ATOM 0 H ASP A 16 8.039 -5.104 1.721 1.00 0.00 H new ATOM 0 HA ASP A 16 6.885 -6.894 -0.258 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.741 -7.413 1.459 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.516 -7.293 2.707 1.00 0.00 H new ATOM 208 N PHE A 17 4.839 -5.382 1.578 1.00 0.00 N ATOM 209 CA PHE A 17 3.486 -5.272 2.144 1.00 0.00 C ATOM 210 C PHE A 17 2.360 -5.186 1.086 1.00 0.00 C ATOM 211 O PHE A 17 2.568 -4.713 -0.035 1.00 0.00 O ATOM 212 CB PHE A 17 3.447 -4.101 3.139 1.00 0.00 C ATOM 213 CG PHE A 17 2.440 -4.279 4.261 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.801 -4.995 5.420 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.144 -3.745 4.154 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.873 -5.170 6.463 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.214 -3.919 5.195 1.00 0.00 C ATOM 218 CZ PHE A 17 0.580 -4.633 6.351 1.00 0.00 C ATOM 0 H PHE A 17 5.335 -4.492 1.539 1.00 0.00 H new ATOM 0 HA PHE A 17 3.277 -6.202 2.672 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.439 -3.972 3.572 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.214 -3.184 2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.794 -5.411 5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.861 -3.198 3.267 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.155 -5.718 7.350 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.780 -3.505 5.107 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.133 -4.768 7.151 1.00 0.00 H new ATOM 228 N TYR A 18 1.152 -5.624 1.464 1.00 0.00 N ATOM 229 CA TYR A 18 -0.044 -5.686 0.607 1.00 0.00 C ATOM 230 C TYR A 18 -1.192 -4.774 1.068 1.00 0.00 C ATOM 231 O TYR A 18 -1.416 -4.588 2.266 1.00 0.00 O ATOM 232 CB TYR A 18 -0.550 -7.134 0.525 1.00 0.00 C ATOM 233 CG TYR A 18 0.422 -8.096 -0.123 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.438 -8.696 0.642 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.319 -8.377 -1.498 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.353 -9.570 0.035 1.00 0.00 C ATOM 237 CE2 TYR A 18 1.228 -9.258 -2.107 1.00 0.00 C ATOM 238 CZ TYR A 18 2.244 -9.871 -1.340 1.00 0.00 C ATOM 239 OH TYR A 18 3.119 -10.744 -1.915 1.00 0.00 O ATOM 0 H TYR A 18 0.972 -5.958 2.411 1.00 0.00 H new ATOM 0 HA TYR A 18 0.268 -5.323 -0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.775 -7.486 1.532 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.485 -7.149 -0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.514 -8.484 1.698 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.460 -7.915 -2.086 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.143 -10.014 0.622 1.00 0.00 H new ATOM 0 HE2 TYR A 18 1.150 -9.467 -3.164 1.00 0.00 H new ATOM 0 HH TYR A 18 2.906 -10.842 -2.867 1.00 0.00 H new ATOM 352 N LEU A 26 -2.925 3.659 1.132 1.00 0.00 N ATOM 353 CA LEU A 26 -1.802 3.171 0.321 1.00 0.00 C ATOM 354 C LEU A 26 -0.965 4.347 -0.206 1.00 0.00 C ATOM 355 O LEU A 26 0.264 4.278 -0.208 1.00 0.00 O ATOM 356 CB LEU A 26 -2.329 2.281 -0.824 1.00 0.00 C ATOM 357 CG LEU A 26 -1.250 1.864 -1.848 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.106 1.070 -1.219 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.868 1.001 -2.947 1.00 0.00 C ATOM 0 HA LEU A 26 -1.146 2.563 0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.774 1.383 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.124 2.813 -1.347 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.846 2.792 -2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.620 0.806 -1.988 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.380 1.676 -0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.501 0.161 -0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.096 0.714 -3.662 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.304 0.105 -2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.645 1.567 -3.460 1.00 0.00 H new ATOM 371 N GLN A 27 -1.605 5.449 -0.613 1.00 0.00 N ATOM 372 CA GLN A 27 -0.892 6.628 -1.123 1.00 0.00 C ATOM 373 C GLN A 27 0.073 7.199 -0.073 1.00 0.00 C ATOM 374 O GLN A 27 1.241 7.426 -0.389 1.00 0.00 O ATOM 375 CB GLN A 27 -1.876 7.699 -1.615 1.00 0.00 C ATOM 376 CG GLN A 27 -2.722 7.223 -2.809 1.00 0.00 C ATOM 377 CD GLN A 27 -3.731 8.262 -3.308 1.00 0.00 C ATOM 378 OE1 GLN A 27 -3.904 9.345 -2.765 1.00 0.00 O ATOM 379 NE2 GLN A 27 -4.452 7.964 -4.368 1.00 0.00 N ATOM 0 H GLN A 27 -2.620 5.550 -0.599 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.294 6.308 -1.976 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.537 7.983 -0.796 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.321 8.593 -1.901 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.056 6.954 -3.629 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.258 6.318 -2.524 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.324 7.067 -4.836 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.139 8.630 -4.721 1.00 0.00 H new ATOM 388 N ARG A 28 -0.352 7.330 1.196 1.00 0.00 N ATOM 389 CA ARG A 28 0.537 7.769 2.291 1.00 0.00 C ATOM 390 C ARG A 28 1.613 6.742 2.664 1.00 0.00 C ATOM 391 O ARG A 28 2.732 7.142 2.981 1.00 0.00 O ATOM 392 CB ARG A 28 -0.267 8.276 3.502 1.00 0.00 C ATOM 393 CG ARG A 28 -1.006 7.186 4.292 1.00 0.00 C ATOM 394 CD ARG A 28 -1.807 7.809 5.440 1.00 0.00 C ATOM 395 NE ARG A 28 -2.543 6.790 6.209 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.139 6.945 7.377 1.00 0.00 C ATOM 397 NH1 ARG A 28 -3.138 8.074 8.029 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.759 5.933 7.898 1.00 0.00 N ATOM 0 H ARG A 28 -1.309 7.138 1.491 1.00 0.00 H new ATOM 0 HA ARG A 28 1.100 8.619 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.412 8.796 4.178 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.995 9.009 3.155 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.675 6.638 3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.290 6.466 4.688 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.131 8.348 6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.510 8.539 5.039 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.598 5.861 5.792 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.662 8.888 7.639 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.613 8.144 8.929 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.780 5.039 7.407 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.226 6.030 8.799 1.00 0.00 H new ATOM 412 N HIS A 29 1.333 5.440 2.549 1.00 0.00 N ATOM 413 CA HIS A 29 2.343 4.383 2.713 1.00 0.00 C ATOM 414 C HIS A 29 3.445 4.473 1.639 1.00 0.00 C ATOM 415 O HIS A 29 4.624 4.274 1.935 1.00 0.00 O ATOM 416 CB HIS A 29 1.646 3.010 2.697 1.00 0.00 C ATOM 417 CG HIS A 29 2.603 1.845 2.776 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.058 1.239 3.923 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.186 1.199 1.720 1.00 0.00 C ATOM 420 CE1 HIS A 29 3.897 0.251 3.577 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.044 0.200 2.231 1.00 0.00 N ATOM 0 H HIS A 29 0.400 5.086 2.339 1.00 0.00 H new ATOM 0 HA HIS A 29 2.841 4.518 3.673 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.950 2.955 3.534 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.055 2.923 1.785 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.801 1.497 4.876 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.019 1.416 0.675 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.387 -0.412 4.275 1.00 0.00 H new ATOM 429 N ILE A 30 3.089 4.823 0.400 1.00 0.00 N ATOM 430 CA ILE A 30 4.046 5.026 -0.697 1.00 0.00 C ATOM 431 C ILE A 30 4.824 6.334 -0.538 1.00 0.00 C ATOM 432 O ILE A 30 6.054 6.330 -0.587 1.00 0.00 O ATOM 433 CB ILE A 30 3.311 4.952 -2.049 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.898 3.490 -2.319 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.199 5.503 -3.175 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.964 3.370 -3.522 1.00 0.00 C ATOM 0 H ILE A 30 2.119 4.976 0.125 1.00 0.00 H new ATOM 0 HA ILE A 30 4.787 4.227 -0.664 1.00 0.00 H new ATOM 0 HB ILE A 30 2.413 5.569 -2.014 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.790 2.888 -2.491 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.405 3.084 -1.436 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.664 5.443 -4.123 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.450 6.543 -2.965 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.114 4.915 -3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.700 2.324 -3.674 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.059 3.950 -3.340 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.466 3.751 -4.412 1.00 0.00 H new ATOM 448 N TRP A 31 4.125 7.445 -0.294 1.00 0.00 N ATOM 449 CA TRP A 31 4.748 8.747 -0.022 1.00 0.00 C ATOM 450 C TRP A 31 5.762 8.689 1.137 1.00 0.00 C ATOM 451 O TRP A 31 6.763 9.406 1.121 1.00 0.00 O ATOM 452 CB TRP A 31 3.648 9.778 0.258 1.00 0.00 C ATOM 453 CG TRP A 31 2.832 10.189 -0.931 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.294 10.267 -2.199 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.426 10.595 -0.996 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.274 10.635 -3.045 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.097 10.856 -2.363 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.395 10.778 -0.048 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.185 11.254 -2.768 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.899 11.175 -0.442 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.191 11.411 -1.798 1.00 0.00 C ATOM 0 H TRP A 31 3.105 7.469 -0.279 1.00 0.00 H new ATOM 0 HA TRP A 31 5.317 9.043 -0.904 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.977 9.371 1.015 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.109 10.668 0.686 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.312 10.070 -2.502 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.376 10.733 -4.055 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.602 10.611 0.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.397 11.438 -3.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.672 11.299 0.302 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.185 11.712 -2.093 1.00 0.00 H new ATOM 472 N ALA A 32 5.559 7.785 2.099 1.00 0.00 N ATOM 473 CA ALA A 32 6.495 7.531 3.195 1.00 0.00 C ATOM 474 C ALA A 32 7.802 6.854 2.729 1.00 0.00 C ATOM 475 O ALA A 32 8.881 7.225 3.200 1.00 0.00 O ATOM 476 CB ALA A 32 5.780 6.686 4.254 1.00 0.00 C ATOM 0 H ALA A 32 4.725 7.199 2.138 1.00 0.00 H new ATOM 0 HA ALA A 32 6.800 8.489 3.617 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.462 6.485 5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.910 7.227 4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.459 5.743 3.811 1.00 0.00 H new ATOM 482 N HIS A 33 7.743 5.923 1.767 1.00 0.00 N ATOM 483 CA HIS A 33 8.936 5.353 1.123 1.00 0.00 C ATOM 484 C HIS A 33 9.680 6.388 0.258 1.00 0.00 C ATOM 485 O HIS A 33 10.911 6.378 0.195 1.00 0.00 O ATOM 486 CB HIS A 33 8.557 4.138 0.269 1.00 0.00 C ATOM 487 CG HIS A 33 8.044 2.952 1.045 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.754 2.202 1.954 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.846 2.322 0.855 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.007 1.144 2.304 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.831 1.147 1.632 1.00 0.00 N ATOM 0 H HIS A 33 6.865 5.543 1.412 1.00 0.00 H new ATOM 0 HA HIS A 33 9.610 5.041 1.921 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.795 4.441 -0.450 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.431 3.828 -0.304 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.046 2.667 0.217 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.303 0.394 3.022 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.091 0.447 1.679 1.00 0.00 H new ATOM 499 N GLU A 34 8.952 7.331 -0.353 1.00 0.00 N ATOM 500 CA GLU A 34 9.519 8.509 -1.033 1.00 0.00 C ATOM 501 C GLU A 34 10.055 9.591 -0.062 1.00 0.00 C ATOM 502 O GLU A 34 10.586 10.613 -0.505 1.00 0.00 O ATOM 503 CB GLU A 34 8.492 9.102 -2.015 1.00 0.00 C ATOM 504 CG GLU A 34 8.150 8.142 -3.162 1.00 0.00 C ATOM 505 CD GLU A 34 7.310 8.859 -4.236 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.062 8.921 -4.097 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.889 9.385 -5.218 1.00 0.00 O ATOM 0 H GLU A 34 7.933 7.299 -0.391 1.00 0.00 H new ATOM 0 HA GLU A 34 10.389 8.159 -1.588 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.580 9.354 -1.473 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.885 10.031 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.067 7.757 -3.607 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.600 7.285 -2.774 1.00 0.00 H new ATOM 514 N GLY A 35 9.953 9.380 1.257 1.00 0.00 N ATOM 515 CA GLY A 35 10.502 10.261 2.296 1.00 0.00 C ATOM 516 C GLY A 35 9.678 11.525 2.591 1.00 0.00 C ATOM 517 O GLY A 35 10.183 12.443 3.241 1.00 0.00 O ATOM 0 H GLY A 35 9.472 8.567 1.642 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.601 9.689 3.218 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.506 10.563 1.999 1.00 0.00 H new