USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 -10:sc= -0.292 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -1.82 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -4.08! K(o=-10!,f=-12) USER MOD Set 1.5: A 32 HIS : no HE2:sc= -1.83 K(o=-10,f=-11) USER MOD Set 1.6: A 35 HIS : no HE2:sc= -2.25 K(o=-10,f=-12!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0372 F(o=-1.8,f=-0.037) USER MOD Single : A 33 LYS NZ :NH3+ -157:sc= -0.0296 (180deg=-0.389) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.572 11.707 -4.121 1.00 0.00 N ATOM 139 CA PHE A 13 4.366 10.485 -4.063 1.00 0.00 C ATOM 140 C PHE A 13 3.796 9.514 -3.034 1.00 0.00 C ATOM 141 O PHE A 13 3.777 9.800 -1.836 1.00 0.00 O ATOM 142 CB PHE A 13 5.821 10.814 -3.720 1.00 0.00 C ATOM 143 CG PHE A 13 6.451 11.800 -4.662 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.663 11.471 -5.991 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.830 13.057 -4.218 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.243 12.376 -6.859 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.410 13.967 -5.082 1.00 0.00 C ATOM 148 CZ PHE A 13 7.616 13.626 -6.404 1.00 0.00 C ATOM 0 HA PHE A 13 4.329 10.010 -5.043 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.866 11.212 -2.706 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.405 9.893 -3.727 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.372 10.496 -6.353 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.670 13.329 -3.185 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.405 12.107 -7.892 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.702 14.943 -4.723 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.068 14.335 -7.081 1.00 0.00 H new ATOM 158 N LYS A 14 3.332 8.363 -3.509 1.00 0.00 N ATOM 159 CA LYS A 14 2.762 7.347 -2.632 1.00 0.00 C ATOM 160 C LYS A 14 3.132 5.947 -3.109 1.00 0.00 C ATOM 161 O LYS A 14 3.021 5.634 -4.295 1.00 0.00 O ATOM 162 CB LYS A 14 1.239 7.491 -2.573 1.00 0.00 C ATOM 163 CG LYS A 14 0.775 8.847 -2.070 1.00 0.00 C ATOM 164 CD LYS A 14 -0.725 9.020 -2.234 1.00 0.00 C ATOM 165 CE LYS A 14 -1.497 8.127 -1.275 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.892 7.889 -1.739 1.00 0.00 N ATOM 0 H LYS A 14 3.340 8.110 -4.497 1.00 0.00 H new ATOM 0 HA LYS A 14 3.174 7.492 -1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.828 7.322 -3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.834 6.714 -1.924 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.042 8.957 -1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.295 9.635 -2.615 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.993 10.062 -2.059 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.009 8.786 -3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.981 7.173 -1.172 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.516 8.587 -0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.384 7.276 -1.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.393 8.797 -1.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.874 7.427 -2.671 1.00 0.00 H new ATOM 180 N CYS A 15 3.572 5.107 -2.178 1.00 0.00 N ATOM 181 CA CYS A 15 3.958 3.739 -2.502 1.00 0.00 C ATOM 182 C CYS A 15 2.827 3.010 -3.222 1.00 0.00 C ATOM 183 O CYS A 15 1.680 3.026 -2.774 1.00 0.00 O ATOM 184 CB CYS A 15 4.340 2.979 -1.230 1.00 0.00 C ATOM 185 SG CYS A 15 5.127 1.365 -1.536 1.00 0.00 S ATOM 0 H CYS A 15 3.670 5.350 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 15 4.821 3.780 -3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.018 3.596 -0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.444 2.826 -0.628 1.00 0.00 H new ATOM 0 HG CYS A 15 5.025 1.064 -2.797 1.00 0.00 H new ATOM 190 N VAL A 16 3.158 2.372 -4.339 1.00 0.00 N ATOM 191 CA VAL A 16 2.171 1.636 -5.121 1.00 0.00 C ATOM 192 C VAL A 16 1.900 0.265 -4.513 1.00 0.00 C ATOM 193 O VAL A 16 1.258 -0.583 -5.132 1.00 0.00 O ATOM 194 CB VAL A 16 2.631 1.457 -6.580 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.835 0.530 -6.650 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.490 0.928 -7.436 1.00 0.00 C ATOM 0 H VAL A 16 4.102 2.349 -4.724 1.00 0.00 H new ATOM 0 HA VAL A 16 1.253 2.224 -5.107 1.00 0.00 H new ATOM 0 HB VAL A 16 2.928 2.430 -6.972 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.146 0.415 -7.688 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.655 0.954 -6.070 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.568 -0.445 -6.241 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.832 0.807 -8.464 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.160 -0.036 -7.048 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.659 1.633 -7.411 1.00 0.00 H new ATOM 206 N GLU A 17 2.394 0.055 -3.296 1.00 0.00 N ATOM 207 CA GLU A 17 2.204 -1.215 -2.605 1.00 0.00 C ATOM 208 C GLU A 17 1.307 -1.040 -1.383 1.00 0.00 C ATOM 209 O GLU A 17 0.410 -1.848 -1.136 1.00 0.00 O ATOM 210 CB GLU A 17 3.555 -1.796 -2.180 1.00 0.00 C ATOM 211 CG GLU A 17 4.514 -2.015 -3.338 1.00 0.00 C ATOM 212 CD GLU A 17 4.240 -3.304 -4.088 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.203 -3.379 -4.779 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.063 -4.237 -3.983 1.00 0.00 O ATOM 0 H GLU A 17 2.928 0.747 -2.770 1.00 0.00 H new ATOM 0 HA GLU A 17 1.719 -1.906 -3.295 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.019 -1.125 -1.457 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.389 -2.746 -1.672 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.441 -1.175 -4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.536 -2.029 -2.960 1.00 0.00 H new ATOM 221 N CYS A 18 1.555 0.019 -0.621 1.00 0.00 N ATOM 222 CA CYS A 18 0.771 0.301 0.576 1.00 0.00 C ATOM 223 C CYS A 18 -0.017 1.598 0.417 1.00 0.00 C ATOM 224 O CYS A 18 -1.098 1.753 0.984 1.00 0.00 O ATOM 225 CB CYS A 18 1.685 0.394 1.799 1.00 0.00 C ATOM 226 SG CYS A 18 3.062 1.573 1.611 1.00 0.00 S ATOM 0 H CYS A 18 2.293 0.697 -0.811 1.00 0.00 H new ATOM 0 HA CYS A 18 0.065 -0.517 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.088 0.684 2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.093 -0.594 2.010 1.00 0.00 H new ATOM 0 HG CYS A 18 3.778 1.243 0.577 1.00 0.00 H new ATOM 231 N GLY A 19 0.532 2.527 -0.359 1.00 0.00 N ATOM 232 CA GLY A 19 -0.133 3.798 -0.579 1.00 0.00 C ATOM 233 C GLY A 19 0.314 4.864 0.402 1.00 0.00 C ATOM 234 O GLY A 19 -0.418 5.816 0.672 1.00 0.00 O ATOM 0 H GLY A 19 1.426 2.422 -0.839 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.066 4.138 -1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.211 3.660 -0.495 1.00 0.00 H new ATOM 238 N LYS A 20 1.519 4.704 0.939 1.00 0.00 N ATOM 239 CA LYS A 20 2.063 5.659 1.896 1.00 0.00 C ATOM 240 C LYS A 20 2.168 7.049 1.278 1.00 0.00 C ATOM 241 O LYS A 20 1.863 7.241 0.102 1.00 0.00 O ATOM 242 CB LYS A 20 3.441 5.199 2.380 1.00 0.00 C ATOM 243 CG LYS A 20 3.670 5.423 3.864 1.00 0.00 C ATOM 244 CD LYS A 20 5.138 5.275 4.230 1.00 0.00 C ATOM 245 CE LYS A 20 5.475 3.842 4.611 1.00 0.00 C ATOM 246 NZ LYS A 20 6.699 3.766 5.456 1.00 0.00 N ATOM 0 H LYS A 20 2.137 3.921 0.727 1.00 0.00 H new ATOM 0 HA LYS A 20 1.384 5.709 2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.559 4.138 2.159 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.210 5.729 1.818 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.324 6.419 4.140 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.078 4.709 4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.757 5.584 3.388 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.376 5.939 5.061 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.635 3.402 5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.620 3.250 3.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.895 2.773 5.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.506 4.163 4.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.551 4.309 6.330 1.00 0.00 H new ATOM 260 N GLY A 21 2.603 8.017 2.079 1.00 0.00 N ATOM 261 CA GLY A 21 2.742 9.377 1.592 1.00 0.00 C ATOM 262 C GLY A 21 4.151 9.912 1.758 1.00 0.00 C ATOM 263 O GLY A 21 4.706 9.888 2.856 1.00 0.00 O ATOM 0 H GLY A 21 2.862 7.884 3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.465 9.412 0.538 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.046 10.024 2.126 1.00 0.00 H new ATOM 267 N PHE A 22 4.731 10.393 0.664 1.00 0.00 N ATOM 268 CA PHE A 22 6.085 10.933 0.692 1.00 0.00 C ATOM 269 C PHE A 22 6.102 12.384 0.220 1.00 0.00 C ATOM 270 O PHE A 22 5.070 12.936 -0.164 1.00 0.00 O ATOM 271 CB PHE A 22 7.012 10.089 -0.186 1.00 0.00 C ATOM 272 CG PHE A 22 7.084 8.648 0.232 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.033 7.784 -0.029 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.204 8.158 0.884 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.096 6.458 0.354 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.273 6.832 1.269 1.00 0.00 C ATOM 277 CZ PHE A 22 7.217 5.981 1.004 1.00 0.00 C ATOM 0 H PHE A 22 4.285 10.420 -0.253 1.00 0.00 H new ATOM 0 HA PHE A 22 6.441 10.900 1.722 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.669 10.143 -1.219 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.014 10.517 -0.160 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.154 8.151 -0.538 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.032 8.819 1.094 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.269 5.795 0.145 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.151 6.462 1.776 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.268 4.945 1.305 1.00 0.00 H new ATOM 287 N SER A 23 7.281 12.997 0.252 1.00 0.00 N ATOM 288 CA SER A 23 7.433 14.386 -0.168 1.00 0.00 C ATOM 289 C SER A 23 8.170 14.472 -1.501 1.00 0.00 C ATOM 290 O SER A 23 7.888 15.344 -2.324 1.00 0.00 O ATOM 291 CB SER A 23 8.186 15.184 0.898 1.00 0.00 C ATOM 292 OG SER A 23 7.969 16.575 0.741 1.00 0.00 O ATOM 0 H SER A 23 8.145 12.554 0.564 1.00 0.00 H new ATOM 0 HA SER A 23 6.438 14.813 -0.295 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.859 14.871 1.890 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.253 14.969 0.832 1.00 0.00 H new ATOM 0 HG SER A 23 8.460 17.063 1.435 1.00 0.00 H new ATOM 298 N ARG A 24 9.117 13.563 -1.706 1.00 0.00 N ATOM 299 CA ARG A 24 9.897 13.536 -2.938 1.00 0.00 C ATOM 300 C ARG A 24 9.877 12.145 -3.565 1.00 0.00 C ATOM 301 O ARG A 24 9.336 11.202 -2.988 1.00 0.00 O ATOM 302 CB ARG A 24 11.340 13.962 -2.662 1.00 0.00 C ATOM 303 CG ARG A 24 11.970 13.249 -1.477 1.00 0.00 C ATOM 304 CD ARG A 24 13.006 14.122 -0.788 1.00 0.00 C ATOM 305 NE ARG A 24 12.422 15.350 -0.255 1.00 0.00 N ATOM 306 CZ ARG A 24 12.997 16.091 0.685 1.00 0.00 C ATOM 307 NH1 ARG A 24 14.168 15.731 1.193 1.00 0.00 N ATOM 308 NH2 ARG A 24 12.403 17.195 1.118 1.00 0.00 N ATOM 0 H ARG A 24 9.363 12.835 -1.035 1.00 0.00 H new ATOM 0 HA ARG A 24 9.446 14.238 -3.639 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.942 13.773 -3.551 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.365 15.037 -2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.194 12.972 -0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.438 12.324 -1.814 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.471 13.561 0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.796 14.374 -1.496 1.00 0.00 H new ATOM 0 HE ARG A 24 11.522 15.656 -0.626 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.629 14.883 0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.608 16.302 1.915 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.503 17.476 0.729 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.846 17.763 1.840 1.00 0.00 H new ATOM 322 N ARG A 25 10.470 12.026 -4.748 1.00 0.00 N ATOM 323 CA ARG A 25 10.518 10.751 -5.454 1.00 0.00 C ATOM 324 C ARG A 25 11.451 9.773 -4.745 1.00 0.00 C ATOM 325 O ARG A 25 11.015 8.737 -4.244 1.00 0.00 O ATOM 326 CB ARG A 25 10.982 10.960 -6.897 1.00 0.00 C ATOM 327 CG ARG A 25 9.875 11.422 -7.831 1.00 0.00 C ATOM 328 CD ARG A 25 10.226 11.153 -9.286 1.00 0.00 C ATOM 329 NE ARG A 25 11.371 11.944 -9.728 1.00 0.00 N ATOM 330 CZ ARG A 25 11.956 11.793 -10.911 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.505 10.885 -11.766 1.00 0.00 N ATOM 332 NH2 ARG A 25 12.994 12.551 -11.242 1.00 0.00 N ATOM 0 H ARG A 25 10.924 12.797 -5.238 1.00 0.00 H new ATOM 0 HA ARG A 25 9.513 10.329 -5.460 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.786 11.696 -6.908 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.399 10.026 -7.275 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.947 10.909 -7.579 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.699 12.488 -7.689 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.446 10.093 -9.416 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.365 11.379 -9.915 1.00 0.00 H new ATOM 0 HE ARG A 25 11.742 12.651 -9.094 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.707 10.301 -11.516 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.956 10.771 -12.674 1.00 0.00 H new ATOM 0 HH21 ARG A 25 13.344 13.251 -10.588 1.00 0.00 H new ATOM 0 HH22 ARG A 25 13.442 12.434 -12.151 1.00 0.00 H new ATOM 346 N SER A 26 12.736 10.110 -4.708 1.00 0.00 N ATOM 347 CA SER A 26 13.731 9.260 -4.065 1.00 0.00 C ATOM 348 C SER A 26 13.189 8.679 -2.762 1.00 0.00 C ATOM 349 O SER A 26 13.299 7.480 -2.511 1.00 0.00 O ATOM 350 CB SER A 26 15.010 10.053 -3.790 1.00 0.00 C ATOM 351 OG SER A 26 15.652 10.419 -4.999 1.00 0.00 O ATOM 0 H SER A 26 13.113 10.966 -5.116 1.00 0.00 H new ATOM 0 HA SER A 26 13.961 8.437 -4.742 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.770 10.948 -3.216 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.688 9.456 -3.181 1.00 0.00 H new ATOM 0 HG SER A 26 16.466 10.926 -4.797 1.00 0.00 H new ATOM 357 N ALA A 27 12.604 9.541 -1.937 1.00 0.00 N ATOM 358 CA ALA A 27 12.043 9.115 -0.661 1.00 0.00 C ATOM 359 C ALA A 27 11.069 7.956 -0.848 1.00 0.00 C ATOM 360 O ALA A 27 11.012 7.040 -0.026 1.00 0.00 O ATOM 361 CB ALA A 27 11.350 10.282 0.027 1.00 0.00 C ATOM 0 H ALA A 27 12.506 10.538 -2.129 1.00 0.00 H new ATOM 0 HA ALA A 27 12.862 8.769 -0.030 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.936 9.949 0.979 1.00 0.00 H new ATOM 0 HB2 ALA A 27 12.071 11.080 0.204 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.546 10.654 -0.608 1.00 0.00 H new ATOM 367 N LEU A 28 10.305 8.001 -1.934 1.00 0.00 N ATOM 368 CA LEU A 28 9.333 6.955 -2.229 1.00 0.00 C ATOM 369 C LEU A 28 10.003 5.764 -2.906 1.00 0.00 C ATOM 370 O LEU A 28 9.563 4.624 -2.758 1.00 0.00 O ATOM 371 CB LEU A 28 8.219 7.503 -3.123 1.00 0.00 C ATOM 372 CG LEU A 28 7.415 6.465 -3.907 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.637 5.565 -2.959 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.474 7.150 -4.888 1.00 0.00 C ATOM 0 H LEU A 28 10.340 8.751 -2.625 1.00 0.00 H new ATOM 0 HA LEU A 28 8.902 6.619 -1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.529 8.073 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.661 8.202 -3.833 1.00 0.00 H new ATOM 0 HG LEU A 28 8.111 5.846 -4.473 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.071 4.833 -3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.331 5.048 -2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.951 6.169 -2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.910 6.396 -5.437 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.784 7.793 -4.342 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.053 7.752 -5.588 1.00 0.00 H new ATOM 386 N ASN A 29 11.072 6.036 -3.647 1.00 0.00 N ATOM 387 CA ASN A 29 11.805 4.986 -4.346 1.00 0.00 C ATOM 388 C ASN A 29 12.601 4.132 -3.363 1.00 0.00 C ATOM 389 O ASN A 29 12.780 2.932 -3.570 1.00 0.00 O ATOM 390 CB ASN A 29 12.746 5.597 -5.386 1.00 0.00 C ATOM 391 CG ASN A 29 12.000 6.158 -6.582 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.947 7.481 -6.679 1.00 0.00 O flip ATOM 393 ND2 ASN A 29 11.478 5.409 -7.408 1.00 0.00 N flip ATOM 0 H ASN A 29 11.450 6.974 -3.779 1.00 0.00 H new ATOM 0 HA ASN A 29 11.081 4.347 -4.852 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.331 6.391 -4.921 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.451 4.838 -5.724 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.544 4.398 -7.293 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.979 5.800 -8.207 1.00 0.00 H new ATOM 400 N VAL A 30 13.078 4.760 -2.293 1.00 0.00 N ATOM 401 CA VAL A 30 13.853 4.059 -1.277 1.00 0.00 C ATOM 402 C VAL A 30 12.973 3.111 -0.470 1.00 0.00 C ATOM 403 O VAL A 30 13.380 1.996 -0.142 1.00 0.00 O ATOM 404 CB VAL A 30 14.542 5.046 -0.315 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.522 5.995 0.296 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.299 4.293 0.768 1.00 0.00 C ATOM 0 H VAL A 30 12.941 5.754 -2.108 1.00 0.00 H new ATOM 0 HA VAL A 30 14.615 3.484 -1.803 1.00 0.00 H new ATOM 0 HB VAL A 30 15.260 5.639 -0.882 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.026 6.685 0.973 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.029 6.559 -0.496 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.778 5.422 0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.779 5.006 1.438 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.604 3.674 1.335 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.057 3.659 0.308 1.00 0.00 H new ATOM 416 N HIS A 31 11.763 3.562 -0.154 1.00 0.00 N ATOM 417 CA HIS A 31 10.823 2.753 0.614 1.00 0.00 C ATOM 418 C HIS A 31 10.261 1.618 -0.237 1.00 0.00 C ATOM 419 O HIS A 31 9.740 0.633 0.289 1.00 0.00 O ATOM 420 CB HIS A 31 9.681 3.623 1.141 1.00 0.00 C ATOM 421 CG HIS A 31 8.470 2.841 1.546 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.300 2.316 2.809 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.363 2.497 0.845 1.00 0.00 C ATOM 424 CE1 HIS A 31 7.143 1.681 2.868 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.554 1.777 1.690 1.00 0.00 N ATOM 0 H HIS A 31 11.411 4.482 -0.418 1.00 0.00 H new ATOM 0 HA HIS A 31 11.360 2.320 1.458 1.00 0.00 H new ATOM 0 HB2 HIS A 31 10.037 4.195 1.998 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.399 4.342 0.372 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.155 2.743 -0.186 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.746 1.170 3.733 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.646 1.381 1.447 1.00 0.00 H new ATOM 433 N HIS A 32 10.370 1.762 -1.554 1.00 0.00 N ATOM 434 CA HIS A 32 9.873 0.748 -2.478 1.00 0.00 C ATOM 435 C HIS A 32 10.644 -0.559 -2.316 1.00 0.00 C ATOM 436 O HIS A 32 10.073 -1.645 -2.416 1.00 0.00 O ATOM 437 CB HIS A 32 9.983 1.244 -3.920 1.00 0.00 C ATOM 438 CG HIS A 32 8.770 1.983 -4.393 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.828 3.032 -5.287 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.460 1.819 -4.093 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.607 3.482 -5.515 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.759 2.762 -4.803 1.00 0.00 N ATOM 0 H HIS A 32 10.798 2.570 -2.005 1.00 0.00 H new ATOM 0 HA HIS A 32 8.825 0.562 -2.245 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.852 1.896 -4.006 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.158 0.392 -4.576 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.681 3.402 -5.707 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.044 1.083 -3.420 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.347 4.299 -6.171 1.00 0.00 H new ATOM 450 N LYS A 33 11.944 -0.446 -2.068 1.00 0.00 N ATOM 451 CA LYS A 33 12.795 -1.617 -1.892 1.00 0.00 C ATOM 452 C LYS A 33 12.306 -2.475 -0.729 1.00 0.00 C ATOM 453 O LYS A 33 12.719 -3.625 -0.576 1.00 0.00 O ATOM 454 CB LYS A 33 14.244 -1.190 -1.651 1.00 0.00 C ATOM 455 CG LYS A 33 14.904 -0.563 -2.867 1.00 0.00 C ATOM 456 CD LYS A 33 14.457 0.876 -3.064 1.00 0.00 C ATOM 457 CE LYS A 33 15.546 1.714 -3.717 1.00 0.00 C ATOM 458 NZ LYS A 33 16.701 1.932 -2.803 1.00 0.00 N ATOM 0 H LYS A 33 12.432 0.446 -1.984 1.00 0.00 H new ATOM 0 HA LYS A 33 12.746 -2.211 -2.805 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.272 -0.478 -0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.824 -2.060 -1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 33 15.987 -0.596 -2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.660 -1.146 -3.755 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.560 0.898 -3.682 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.191 1.310 -2.100 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.890 1.219 -4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.133 2.677 -4.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.220 2.784 -3.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.355 2.055 -1.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.336 1.109 -2.843 1.00 0.00 H new ATOM 472 N LEU A 34 11.424 -1.909 0.087 1.00 0.00 N ATOM 473 CA LEU A 34 10.878 -2.622 1.237 1.00 0.00 C ATOM 474 C LEU A 34 9.681 -3.476 0.829 1.00 0.00 C ATOM 475 O LEU A 34 9.141 -4.233 1.636 1.00 0.00 O ATOM 476 CB LEU A 34 10.464 -1.632 2.327 1.00 0.00 C ATOM 477 CG LEU A 34 11.582 -0.761 2.901 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.000 0.421 3.661 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.490 -1.584 3.804 1.00 0.00 C ATOM 0 H LEU A 34 11.071 -0.959 -0.026 1.00 0.00 H new ATOM 0 HA LEU A 34 11.655 -3.279 1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.692 -0.978 1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.010 -2.192 3.145 1.00 0.00 H new ATOM 0 HG LEU A 34 12.179 -0.377 2.074 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.810 1.030 4.063 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.393 1.024 2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.379 0.057 4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.280 -0.948 4.203 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.907 -1.998 4.627 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.935 -2.397 3.230 1.00 0.00 H new ATOM 491 N HIS A 35 9.273 -3.351 -0.430 1.00 0.00 N ATOM 492 CA HIS A 35 8.141 -4.113 -0.946 1.00 0.00 C ATOM 493 C HIS A 35 8.594 -5.094 -2.024 1.00 0.00 C ATOM 494 O HIS A 35 7.786 -5.574 -2.820 1.00 0.00 O ATOM 495 CB HIS A 35 7.079 -3.170 -1.512 1.00 0.00 C ATOM 496 CG HIS A 35 6.221 -2.536 -0.461 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.062 -3.114 0.013 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.358 -1.368 0.208 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.523 -2.327 0.928 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.291 -1.261 1.065 1.00 0.00 N ATOM 0 H HIS A 35 9.709 -2.730 -1.111 1.00 0.00 H new ATOM 0 HA HIS A 35 7.709 -4.680 -0.121 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.571 -2.387 -2.089 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.444 -3.724 -2.203 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.681 -4.009 -0.294 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.158 -0.653 0.090 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.610 -2.522 1.471 1.00 0.00 H new