USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 182 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 15 CYS SG : rot 0:sc= -2.44 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.963 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.34 K(o=-14,f=-17!) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -6.83! C(o=-14!,f=-14!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0623) USER MOD Single : A 23 THR OG1 : rot -49:sc= 0.847 USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0126) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -169:sc= -1.28 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.288 -5.357 -4.512 1.00 0.00 N ATOM 134 CA PHE A 13 -5.570 -4.554 -5.495 1.00 0.00 C ATOM 135 C PHE A 13 -4.108 -4.381 -5.092 1.00 0.00 C ATOM 136 O PHE A 13 -3.806 -3.965 -3.974 1.00 0.00 O ATOM 137 CB PHE A 13 -6.233 -3.184 -5.648 1.00 0.00 C ATOM 138 CG PHE A 13 -7.704 -3.259 -5.944 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.582 -3.804 -5.021 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.207 -2.786 -7.144 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.936 -3.875 -5.291 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.560 -2.854 -7.420 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.426 -3.399 -6.492 1.00 0.00 C ATOM 0 HA PHE A 13 -5.607 -5.077 -6.451 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.084 -2.613 -4.732 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.737 -2.637 -6.449 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.205 -4.177 -4.081 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.534 -2.359 -7.873 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.610 -4.302 -4.564 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.939 -2.481 -8.360 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.483 -3.453 -6.705 1.00 0.00 H new ATOM 153 N GLU A 14 -3.205 -4.706 -6.013 1.00 0.00 N ATOM 154 CA GLU A 14 -1.775 -4.588 -5.753 1.00 0.00 C ATOM 155 C GLU A 14 -1.166 -3.450 -6.568 1.00 0.00 C ATOM 156 O GLU A 14 -1.594 -3.176 -7.689 1.00 0.00 O ATOM 157 CB GLU A 14 -1.064 -5.903 -6.083 1.00 0.00 C ATOM 158 CG GLU A 14 0.291 -6.047 -5.412 1.00 0.00 C ATOM 159 CD GLU A 14 0.699 -7.495 -5.226 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.694 -8.246 -6.225 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.023 -7.879 -4.083 1.00 0.00 O ATOM 0 H GLU A 14 -3.438 -5.052 -6.944 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.641 -4.366 -4.694 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.700 -6.736 -5.781 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.935 -5.975 -7.163 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.045 -5.535 -6.010 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.266 -5.553 -4.441 1.00 0.00 H new ATOM 168 N CYS A 15 -0.165 -2.790 -5.994 1.00 0.00 N ATOM 169 CA CYS A 15 0.503 -1.681 -6.664 1.00 0.00 C ATOM 170 C CYS A 15 1.539 -2.193 -7.661 1.00 0.00 C ATOM 171 O CYS A 15 2.551 -2.780 -7.277 1.00 0.00 O ATOM 172 CB CYS A 15 1.175 -0.768 -5.637 1.00 0.00 C ATOM 173 SG CYS A 15 1.692 0.847 -6.304 1.00 0.00 S ATOM 0 H CYS A 15 0.201 -3.004 -5.066 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.250 -1.111 -7.209 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.487 -0.603 -4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.048 -1.278 -5.230 1.00 0.00 H new ATOM 0 HG CYS A 15 1.383 0.915 -7.565 1.00 0.00 H new ATOM 178 N THR A 16 1.280 -1.965 -8.945 1.00 0.00 N ATOM 179 CA THR A 16 2.188 -2.403 -9.998 1.00 0.00 C ATOM 180 C THR A 16 3.545 -1.719 -9.872 1.00 0.00 C ATOM 181 O THR A 16 4.511 -2.114 -10.525 1.00 0.00 O ATOM 182 CB THR A 16 1.608 -2.116 -11.395 1.00 0.00 C ATOM 183 OG1 THR A 16 1.295 -0.724 -11.520 1.00 0.00 O ATOM 184 CG2 THR A 16 0.358 -2.946 -11.644 1.00 0.00 C ATOM 0 H THR A 16 0.448 -1.479 -9.281 1.00 0.00 H new ATOM 0 HA THR A 16 2.314 -3.479 -9.880 1.00 0.00 H new ATOM 0 HB THR A 16 2.359 -2.387 -12.137 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.928 -0.550 -12.412 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.033 -2.726 -12.637 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.606 -4.005 -11.578 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.396 -2.703 -10.895 1.00 0.00 H new ATOM 192 N GLU A 17 3.610 -0.693 -9.030 1.00 0.00 N ATOM 193 CA GLU A 17 4.850 0.045 -8.821 1.00 0.00 C ATOM 194 C GLU A 17 5.745 -0.670 -7.812 1.00 0.00 C ATOM 195 O GLU A 17 6.850 -1.101 -8.142 1.00 0.00 O ATOM 196 CB GLU A 17 4.549 1.465 -8.335 1.00 0.00 C ATOM 197 CG GLU A 17 3.782 2.303 -9.345 1.00 0.00 C ATOM 198 CD GLU A 17 4.685 2.929 -10.389 1.00 0.00 C ATOM 199 OE1 GLU A 17 5.775 3.414 -10.017 1.00 0.00 O ATOM 200 OE2 GLU A 17 4.304 2.935 -11.578 1.00 0.00 O ATOM 0 H GLU A 17 2.819 -0.354 -8.482 1.00 0.00 H new ATOM 0 HA GLU A 17 5.376 0.099 -9.774 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.975 1.410 -7.410 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.488 1.966 -8.098 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.039 1.678 -9.840 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.239 3.090 -8.821 1.00 0.00 H new ATOM 207 N CYS A 18 5.259 -0.791 -6.581 1.00 0.00 N ATOM 208 CA CYS A 18 6.013 -1.451 -5.523 1.00 0.00 C ATOM 209 C CYS A 18 5.534 -2.887 -5.328 1.00 0.00 C ATOM 210 O CYS A 18 6.338 -3.806 -5.179 1.00 0.00 O ATOM 211 CB CYS A 18 5.879 -0.675 -4.211 1.00 0.00 C ATOM 212 SG CYS A 18 4.162 -0.485 -3.632 1.00 0.00 S ATOM 0 H CYS A 18 4.346 -0.440 -6.292 1.00 0.00 H new ATOM 0 HA CYS A 18 7.062 -1.473 -5.819 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.457 -1.184 -3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.319 0.314 -4.339 1.00 0.00 H new ATOM 0 HG CYS A 18 3.442 0.046 -4.575 1.00 0.00 H new ATOM 217 N GLY A 19 4.217 -3.071 -5.331 1.00 0.00 N ATOM 218 CA GLY A 19 3.653 -4.396 -5.154 1.00 0.00 C ATOM 219 C GLY A 19 2.863 -4.523 -3.867 1.00 0.00 C ATOM 220 O GLY A 19 2.684 -5.624 -3.345 1.00 0.00 O ATOM 0 H GLY A 19 3.531 -2.326 -5.453 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.004 -4.627 -5.999 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.456 -5.133 -5.158 1.00 0.00 H new ATOM 224 N LYS A 20 2.388 -3.394 -3.352 1.00 0.00 N ATOM 225 CA LYS A 20 1.613 -3.381 -2.118 1.00 0.00 C ATOM 226 C LYS A 20 0.147 -3.700 -2.393 1.00 0.00 C ATOM 227 O LYS A 20 -0.473 -3.103 -3.273 1.00 0.00 O ATOM 228 CB LYS A 20 1.729 -2.018 -1.432 1.00 0.00 C ATOM 229 CG LYS A 20 1.535 -2.077 0.074 1.00 0.00 C ATOM 230 CD LYS A 20 1.972 -0.784 0.743 1.00 0.00 C ATOM 231 CE LYS A 20 1.749 -0.832 2.247 1.00 0.00 C ATOM 232 NZ LYS A 20 2.651 -1.814 2.910 1.00 0.00 N ATOM 0 H LYS A 20 2.527 -2.475 -3.771 1.00 0.00 H new ATOM 0 HA LYS A 20 2.016 -4.149 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.710 -1.594 -1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.989 -1.341 -1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.486 -2.268 0.300 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.106 -2.911 0.483 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.027 -0.604 0.536 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.417 0.052 0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.916 0.158 2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.711 -1.096 2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.566 -1.722 3.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.384 -2.778 2.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.634 -1.629 2.626 1.00 0.00 H new ATOM 246 N ALA A 21 -0.402 -4.643 -1.634 1.00 0.00 N ATOM 247 CA ALA A 21 -1.796 -5.038 -1.795 1.00 0.00 C ATOM 248 C ALA A 21 -2.689 -4.321 -0.788 1.00 0.00 C ATOM 249 O ALA A 21 -2.543 -4.497 0.422 1.00 0.00 O ATOM 250 CB ALA A 21 -1.937 -6.546 -1.648 1.00 0.00 C ATOM 0 H ALA A 21 0.097 -5.148 -0.902 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.117 -4.750 -2.796 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.983 -6.827 -1.770 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.336 -7.044 -2.409 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.593 -6.849 -0.659 1.00 0.00 H new ATOM 256 N PHE A 22 -3.612 -3.512 -1.295 1.00 0.00 N ATOM 257 CA PHE A 22 -4.528 -2.766 -0.439 1.00 0.00 C ATOM 258 C PHE A 22 -5.930 -3.367 -0.489 1.00 0.00 C ATOM 259 O PHE A 22 -6.379 -3.841 -1.533 1.00 0.00 O ATOM 260 CB PHE A 22 -4.576 -1.297 -0.865 1.00 0.00 C ATOM 261 CG PHE A 22 -3.220 -0.661 -0.975 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.447 -0.838 -2.111 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.719 0.115 0.058 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.199 -0.254 -2.214 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.471 0.702 -0.040 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.711 0.518 -1.178 1.00 0.00 C ATOM 0 H PHE A 22 -3.746 -3.356 -2.294 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.161 -2.829 0.585 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.083 -1.222 -1.827 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.174 -0.738 -0.145 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.824 -1.439 -2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.310 0.263 0.950 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.605 -0.401 -3.104 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.091 1.304 0.772 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.263 0.977 -1.258 1.00 0.00 H new ATOM 276 N THR A 23 -6.617 -3.346 0.649 1.00 0.00 N ATOM 277 CA THR A 23 -7.966 -3.889 0.738 1.00 0.00 C ATOM 278 C THR A 23 -9.010 -2.824 0.424 1.00 0.00 C ATOM 279 O THR A 23 -10.195 -2.999 0.710 1.00 0.00 O ATOM 280 CB THR A 23 -8.247 -4.471 2.136 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.504 -5.157 2.138 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.263 -3.371 3.186 1.00 0.00 C ATOM 0 H THR A 23 -6.260 -2.958 1.522 1.00 0.00 H new ATOM 0 HA THR A 23 -8.033 -4.688 -0.000 1.00 0.00 H new ATOM 0 HB THR A 23 -7.450 -5.173 2.380 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.191 -4.583 1.739 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.463 -3.806 4.165 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.295 -2.870 3.203 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.042 -2.648 2.944 1.00 0.00 H new ATOM 290 N ARG A 24 -8.564 -1.720 -0.167 1.00 0.00 N ATOM 291 CA ARG A 24 -9.460 -0.626 -0.519 1.00 0.00 C ATOM 292 C ARG A 24 -9.022 0.038 -1.821 1.00 0.00 C ATOM 293 O ARG A 24 -8.045 0.787 -1.851 1.00 0.00 O ATOM 294 CB ARG A 24 -9.501 0.410 0.606 1.00 0.00 C ATOM 295 CG ARG A 24 -10.499 0.079 1.703 1.00 0.00 C ATOM 296 CD ARG A 24 -10.794 1.292 2.573 1.00 0.00 C ATOM 297 NE ARG A 24 -11.400 0.917 3.847 1.00 0.00 N ATOM 298 CZ ARG A 24 -11.903 1.794 4.709 1.00 0.00 C ATOM 299 NH1 ARG A 24 -11.872 3.091 4.433 1.00 0.00 N ATOM 300 NH2 ARG A 24 -12.438 1.376 5.848 1.00 0.00 N ATOM 0 H ARG A 24 -7.587 -1.560 -0.412 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.459 -1.039 -0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.507 0.497 1.045 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.749 1.384 0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.425 -0.284 1.257 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.106 -0.727 2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.869 1.839 2.758 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.462 1.968 2.039 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.439 -0.073 4.089 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.462 3.417 3.558 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.259 3.763 5.096 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.464 0.379 6.064 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.824 2.051 6.508 1.00 0.00 H new ATOM 314 N LYS A 25 -9.751 -0.242 -2.896 1.00 0.00 N ATOM 315 CA LYS A 25 -9.440 0.328 -4.202 1.00 0.00 C ATOM 316 C LYS A 25 -9.108 1.812 -4.083 1.00 0.00 C ATOM 317 O LYS A 25 -8.164 2.299 -4.705 1.00 0.00 O ATOM 318 CB LYS A 25 -10.617 0.133 -5.160 1.00 0.00 C ATOM 319 CG LYS A 25 -10.422 0.806 -6.507 1.00 0.00 C ATOM 320 CD LYS A 25 -11.658 0.674 -7.381 1.00 0.00 C ATOM 321 CE LYS A 25 -11.542 1.515 -8.642 1.00 0.00 C ATOM 322 NZ LYS A 25 -11.745 2.964 -8.364 1.00 0.00 N ATOM 0 H LYS A 25 -10.562 -0.861 -2.889 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.567 -0.191 -4.598 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.775 -0.934 -5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.522 0.525 -4.695 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.192 1.861 -6.358 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.566 0.362 -7.016 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.803 -0.372 -7.652 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.538 0.982 -6.817 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.559 1.365 -9.089 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.279 1.179 -9.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.759 3.491 -9.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.649 3.099 -7.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.968 3.315 -7.768 1.00 0.00 H new ATOM 336 N SER A 26 -9.890 2.526 -3.279 1.00 0.00 N ATOM 337 CA SER A 26 -9.680 3.955 -3.080 1.00 0.00 C ATOM 338 C SER A 26 -8.346 4.218 -2.389 1.00 0.00 C ATOM 339 O SER A 26 -7.580 5.090 -2.800 1.00 0.00 O ATOM 340 CB SER A 26 -10.822 4.550 -2.253 1.00 0.00 C ATOM 341 OG SER A 26 -12.027 4.584 -2.998 1.00 0.00 O ATOM 0 H SER A 26 -10.674 2.138 -2.755 1.00 0.00 H new ATOM 0 HA SER A 26 -9.662 4.434 -4.059 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.966 3.959 -1.349 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.558 5.559 -1.936 1.00 0.00 H new ATOM 0 HG SER A 26 -12.742 4.967 -2.447 1.00 0.00 H new ATOM 347 N THR A 27 -8.073 3.456 -1.334 1.00 0.00 N ATOM 348 CA THR A 27 -6.833 3.605 -0.583 1.00 0.00 C ATOM 349 C THR A 27 -5.619 3.504 -1.500 1.00 0.00 C ATOM 350 O THR A 27 -4.755 4.381 -1.502 1.00 0.00 O ATOM 351 CB THR A 27 -6.715 2.541 0.525 1.00 0.00 C ATOM 352 OG1 THR A 27 -7.852 2.611 1.393 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.441 2.739 1.332 1.00 0.00 C ATOM 0 H THR A 27 -8.695 2.729 -0.980 1.00 0.00 H new ATOM 0 HA THR A 27 -6.858 4.594 -0.125 1.00 0.00 H new ATOM 0 HB THR A 27 -6.678 1.559 0.054 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.692 2.059 2.187 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.380 1.976 2.108 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.577 2.657 0.673 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.453 3.726 1.794 1.00 0.00 H new ATOM 361 N LEU A 28 -5.560 2.429 -2.279 1.00 0.00 N ATOM 362 CA LEU A 28 -4.452 2.213 -3.202 1.00 0.00 C ATOM 363 C LEU A 28 -4.303 3.391 -4.159 1.00 0.00 C ATOM 364 O LEU A 28 -3.204 3.910 -4.355 1.00 0.00 O ATOM 365 CB LEU A 28 -4.666 0.922 -3.994 1.00 0.00 C ATOM 366 CG LEU A 28 -3.895 0.805 -5.309 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.400 0.723 -5.046 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.368 -0.407 -6.099 1.00 0.00 C ATOM 0 H LEU A 28 -6.267 1.694 -2.289 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.536 2.126 -2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.391 0.080 -3.359 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.730 0.824 -4.210 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.089 1.698 -5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.868 0.640 -5.994 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.073 1.622 -4.523 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.186 -0.152 -4.432 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.808 -0.474 -7.032 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.205 -1.311 -5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.431 -0.305 -6.320 1.00 0.00 H new ATOM 380 N SER A 29 -5.417 3.810 -4.752 1.00 0.00 N ATOM 381 CA SER A 29 -5.411 4.926 -5.690 1.00 0.00 C ATOM 382 C SER A 29 -4.689 6.132 -5.095 1.00 0.00 C ATOM 383 O SER A 29 -4.077 6.920 -5.815 1.00 0.00 O ATOM 384 CB SER A 29 -6.842 5.310 -6.068 1.00 0.00 C ATOM 385 OG SER A 29 -7.300 4.547 -7.172 1.00 0.00 O ATOM 0 H SER A 29 -6.335 3.393 -4.599 1.00 0.00 H new ATOM 0 HA SER A 29 -4.878 4.611 -6.587 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.502 5.153 -5.215 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.885 6.371 -6.313 1.00 0.00 H new ATOM 0 HG SER A 29 -8.218 4.810 -7.393 1.00 0.00 H new ATOM 391 N MET A 30 -4.767 6.267 -3.775 1.00 0.00 N ATOM 392 CA MET A 30 -4.121 7.376 -3.082 1.00 0.00 C ATOM 393 C MET A 30 -2.633 7.103 -2.888 1.00 0.00 C ATOM 394 O MET A 30 -1.824 8.029 -2.825 1.00 0.00 O ATOM 395 CB MET A 30 -4.788 7.616 -1.726 1.00 0.00 C ATOM 396 CG MET A 30 -6.272 7.927 -1.826 1.00 0.00 C ATOM 397 SD MET A 30 -6.859 8.956 -0.466 1.00 0.00 S ATOM 398 CE MET A 30 -8.039 7.853 0.308 1.00 0.00 C ATOM 0 H MET A 30 -5.270 5.623 -3.165 1.00 0.00 H new ATOM 0 HA MET A 30 -4.231 8.269 -3.697 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.651 6.733 -1.102 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.285 8.442 -1.224 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.470 8.433 -2.771 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.835 6.994 -1.840 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.489 8.348 1.169 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.818 7.592 -0.409 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.529 6.947 0.636 1.00 0.00 H new ATOM 408 N HIS A 31 -2.277 5.825 -2.794 1.00 0.00 N ATOM 409 CA HIS A 31 -0.886 5.431 -2.608 1.00 0.00 C ATOM 410 C HIS A 31 -0.118 5.509 -3.924 1.00 0.00 C ATOM 411 O HIS A 31 1.004 6.015 -3.969 1.00 0.00 O ATOM 412 CB HIS A 31 -0.807 4.012 -2.042 1.00 0.00 C ATOM 413 CG HIS A 31 0.512 3.345 -2.281 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.668 3.705 -1.621 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.855 2.332 -3.111 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.665 2.944 -2.037 1.00 0.00 C ATOM 417 NE2 HIS A 31 2.198 2.102 -2.941 1.00 0.00 N ATOM 0 H HIS A 31 -2.933 5.046 -2.844 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.430 6.123 -1.900 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.999 4.046 -0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.597 3.407 -2.488 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.195 1.803 -3.782 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.688 3.001 -1.696 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.746 1.396 -3.433 1.00 0.00 H new ATOM 425 N GLN A 32 -0.729 5.005 -4.991 1.00 0.00 N ATOM 426 CA GLN A 32 -0.101 5.018 -6.307 1.00 0.00 C ATOM 427 C GLN A 32 0.290 6.436 -6.710 1.00 0.00 C ATOM 428 O GLN A 32 1.053 6.636 -7.656 1.00 0.00 O ATOM 429 CB GLN A 32 -1.046 4.420 -7.351 1.00 0.00 C ATOM 430 CG GLN A 32 -1.179 2.909 -7.256 1.00 0.00 C ATOM 431 CD GLN A 32 -1.756 2.293 -8.516 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.035 1.694 -9.314 1.00 0.00 O ATOM 433 NE2 GLN A 32 -3.063 2.438 -8.701 1.00 0.00 N ATOM 0 H GLN A 32 -1.657 4.583 -4.970 1.00 0.00 H new ATOM 0 HA GLN A 32 0.804 4.412 -6.257 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.032 4.871 -7.237 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.688 4.683 -8.346 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.199 2.474 -7.059 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.816 2.657 -6.408 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.623 2.942 -8.013 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.507 2.045 -9.531 1.00 0.00 H new ATOM 442 N LYS A 33 -0.239 7.418 -5.988 1.00 0.00 N ATOM 443 CA LYS A 33 0.055 8.818 -6.269 1.00 0.00 C ATOM 444 C LYS A 33 1.485 9.165 -5.867 1.00 0.00 C ATOM 445 O LYS A 33 2.050 10.152 -6.341 1.00 0.00 O ATOM 446 CB LYS A 33 -0.929 9.726 -5.527 1.00 0.00 C ATOM 447 CG LYS A 33 -2.339 9.681 -6.089 1.00 0.00 C ATOM 448 CD LYS A 33 -3.141 10.905 -5.680 1.00 0.00 C ATOM 449 CE LYS A 33 -4.621 10.729 -5.983 1.00 0.00 C ATOM 450 NZ LYS A 33 -5.392 11.977 -5.728 1.00 0.00 N ATOM 0 H LYS A 33 -0.874 7.270 -5.204 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.051 8.977 -7.342 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.956 9.437 -4.476 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.564 10.752 -5.566 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.297 9.619 -7.176 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.843 8.781 -5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.006 11.090 -4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.763 11.782 -6.206 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.746 10.432 -7.024 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.024 9.922 -5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.396 11.816 -5.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.294 12.247 -4.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.025 12.741 -6.331 1.00 0.00 H new ATOM 464 N ILE A 34 2.064 8.349 -4.994 1.00 0.00 N ATOM 465 CA ILE A 34 3.429 8.570 -4.531 1.00 0.00 C ATOM 466 C ILE A 34 4.443 8.082 -5.560 1.00 0.00 C ATOM 467 O ILE A 34 5.620 8.440 -5.506 1.00 0.00 O ATOM 468 CB ILE A 34 3.691 7.858 -3.191 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.031 6.385 -3.428 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.482 7.988 -2.277 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.325 5.620 -2.157 1.00 0.00 C ATOM 0 H ILE A 34 1.610 7.529 -4.593 1.00 0.00 H new ATOM 0 HA ILE A 34 3.545 9.645 -4.390 1.00 0.00 H new ATOM 0 HB ILE A 34 4.543 8.334 -2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.199 5.907 -3.946 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.896 6.322 -4.089 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.683 7.480 -1.334 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.282 9.042 -2.086 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.614 7.535 -2.756 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.558 4.584 -2.402 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.176 6.073 -1.649 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.453 5.652 -1.503 1.00 0.00 H new ATOM 483 N HIS A 35 3.979 7.263 -6.499 1.00 0.00 N ATOM 484 CA HIS A 35 4.845 6.727 -7.543 1.00 0.00 C ATOM 485 C HIS A 35 4.893 7.666 -8.744 1.00 0.00 C ATOM 486 O HIS A 35 5.929 7.807 -9.395 1.00 0.00 O ATOM 487 CB HIS A 35 4.358 5.345 -7.980 1.00 0.00 C ATOM 488 CG HIS A 35 4.619 4.271 -6.969 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.768 3.463 -6.296 1.00 0.00 N flip ATOM 490 CD2 HIS A 35 5.886 3.928 -6.546 1.00 0.00 C flip ATOM 491 CE1 HIS A 35 4.527 2.654 -5.488 1.00 0.00 C flip ATOM 492 NE2 HIS A 35 5.802 2.954 -5.658 1.00 0.00 N flip ATOM 0 H HIS A 35 3.008 6.956 -6.558 1.00 0.00 H new ATOM 0 HA HIS A 35 5.852 6.636 -7.135 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.287 5.392 -8.180 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.845 5.077 -8.917 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.803 4.384 -6.887 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.144 1.895 -4.821 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.588 2.509 -5.184 1.00 0.00 H new