USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 26 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0011) USER MOD Set 2.1: A 15 CYS SG : rot 140:sc= -0.803 USER MOD Set 2.2: A 18 CYS SG : rot -44:sc= 0.738 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.67 K(o=-3.9,f=-4.9) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -1.17 K(o=-3.9,f=-9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.451) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -8.36! C(o=-9.1!,f=-8.4!) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 36 THR OG1 : rot 56:sc= 0.491 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.423 -1.072 -1.484 1.00 0.00 N ATOM 136 CA TYR A 13 -7.196 -0.287 -1.431 1.00 0.00 C ATOM 137 C TYR A 13 -6.190 -0.913 -0.469 1.00 0.00 C ATOM 138 O TYR A 13 -6.523 -1.241 0.669 1.00 0.00 O ATOM 139 CB TYR A 13 -7.502 1.149 -1.002 1.00 0.00 C ATOM 140 CG TYR A 13 -8.642 1.780 -1.770 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.464 2.226 -3.074 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.896 1.931 -1.191 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.502 2.804 -3.779 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.940 2.506 -1.889 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.738 2.941 -3.183 1.00 0.00 C ATOM 146 OH TYR A 13 -11.776 3.516 -3.881 1.00 0.00 O ATOM 0 HA TYR A 13 -6.759 -0.276 -2.429 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.742 1.158 0.061 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.607 1.757 -1.132 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.498 2.119 -3.544 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.057 1.593 -0.178 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.346 3.147 -4.791 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.909 2.615 -1.425 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.578 3.536 -3.318 1.00 0.00 H new ATOM 156 N LYS A 14 -4.957 -1.075 -0.936 1.00 0.00 N ATOM 157 CA LYS A 14 -3.899 -1.659 -0.120 1.00 0.00 C ATOM 158 C LYS A 14 -2.524 -1.270 -0.651 1.00 0.00 C ATOM 159 O LYS A 14 -2.138 -1.664 -1.752 1.00 0.00 O ATOM 160 CB LYS A 14 -4.034 -3.183 -0.090 1.00 0.00 C ATOM 161 CG LYS A 14 -2.996 -3.868 0.783 1.00 0.00 C ATOM 162 CD LYS A 14 -1.694 -4.090 0.033 1.00 0.00 C ATOM 163 CE LYS A 14 -0.908 -5.256 0.613 1.00 0.00 C ATOM 164 NZ LYS A 14 0.072 -5.805 -0.365 1.00 0.00 N ATOM 0 H LYS A 14 -4.665 -0.810 -1.877 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.000 -1.271 0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.029 -3.444 0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.952 -3.567 -1.107 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.807 -3.262 1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.385 -4.826 1.129 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.907 -4.281 -1.019 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.089 -3.184 0.077 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.382 -4.929 1.510 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.598 -6.043 0.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.196 -6.824 -0.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.280 -5.654 -1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.985 -5.321 -0.250 1.00 0.00 H new ATOM 178 N CYS A 15 -1.787 -0.495 0.138 1.00 0.00 N ATOM 179 CA CYS A 15 -0.454 -0.053 -0.252 1.00 0.00 C ATOM 180 C CYS A 15 0.521 -1.226 -0.282 1.00 0.00 C ATOM 181 O CYS A 15 0.751 -1.881 0.735 1.00 0.00 O ATOM 182 CB CYS A 15 0.053 1.021 0.712 1.00 0.00 C ATOM 183 SG CYS A 15 1.660 1.741 0.246 1.00 0.00 S ATOM 0 H CYS A 15 -2.091 -0.160 1.052 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.518 0.370 -1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.687 1.819 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.136 0.589 1.709 1.00 0.00 H new ATOM 0 HG CYS A 15 1.642 3.022 0.468 1.00 0.00 H new ATOM 188 N SER A 16 1.092 -1.485 -1.454 1.00 0.00 N ATOM 189 CA SER A 16 2.039 -2.581 -1.617 1.00 0.00 C ATOM 190 C SER A 16 3.421 -2.187 -1.104 1.00 0.00 C ATOM 191 O SER A 16 4.173 -3.025 -0.608 1.00 0.00 O ATOM 192 CB SER A 16 2.128 -2.992 -3.089 1.00 0.00 C ATOM 193 OG SER A 16 2.907 -4.165 -3.245 1.00 0.00 O ATOM 0 H SER A 16 0.915 -0.951 -2.305 1.00 0.00 H new ATOM 0 HA SER A 16 1.681 -3.427 -1.031 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.126 -3.162 -3.483 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.566 -2.181 -3.670 1.00 0.00 H new ATOM 0 HG SER A 16 2.947 -4.407 -4.194 1.00 0.00 H new ATOM 199 N GLU A 17 3.746 -0.904 -1.226 1.00 0.00 N ATOM 200 CA GLU A 17 5.037 -0.398 -0.775 1.00 0.00 C ATOM 201 C GLU A 17 5.364 -0.912 0.624 1.00 0.00 C ATOM 202 O GLU A 17 6.395 -1.550 0.839 1.00 0.00 O ATOM 203 CB GLU A 17 5.041 1.132 -0.782 1.00 0.00 C ATOM 204 CG GLU A 17 4.813 1.735 -2.158 1.00 0.00 C ATOM 205 CD GLU A 17 6.025 1.606 -3.060 1.00 0.00 C ATOM 206 OE1 GLU A 17 7.158 1.609 -2.534 1.00 0.00 O ATOM 207 OE2 GLU A 17 5.841 1.502 -4.290 1.00 0.00 O ATOM 0 H GLU A 17 3.134 -0.197 -1.633 1.00 0.00 H new ATOM 0 HA GLU A 17 5.801 -0.759 -1.464 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.267 1.492 -0.104 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.996 1.486 -0.393 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.961 1.245 -2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.555 2.789 -2.051 1.00 0.00 H new ATOM 214 N CYS A 18 4.479 -0.628 1.574 1.00 0.00 N ATOM 215 CA CYS A 18 4.672 -1.060 2.953 1.00 0.00 C ATOM 216 C CYS A 18 3.761 -2.238 3.287 1.00 0.00 C ATOM 217 O CYS A 18 4.162 -3.168 3.984 1.00 0.00 O ATOM 218 CB CYS A 18 4.400 0.098 3.915 1.00 0.00 C ATOM 219 SG CYS A 18 2.750 0.848 3.728 1.00 0.00 S ATOM 0 H CYS A 18 3.621 -0.100 1.414 1.00 0.00 H new ATOM 0 HA CYS A 18 5.708 -1.381 3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.511 -0.260 4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.157 0.868 3.763 1.00 0.00 H new ATOM 0 HG CYS A 18 2.483 0.999 2.465 1.00 0.00 H new ATOM 224 N GLY A 19 2.531 -2.189 2.784 1.00 0.00 N ATOM 225 CA GLY A 19 1.582 -3.256 3.039 1.00 0.00 C ATOM 226 C GLY A 19 0.442 -2.817 3.937 1.00 0.00 C ATOM 227 O GLY A 19 -0.030 -3.585 4.775 1.00 0.00 O ATOM 0 H GLY A 19 2.175 -1.429 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.177 -3.612 2.092 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.101 -4.097 3.500 1.00 0.00 H new ATOM 231 N LYS A 20 0.000 -1.576 3.763 1.00 0.00 N ATOM 232 CA LYS A 20 -1.092 -1.034 4.564 1.00 0.00 C ATOM 233 C LYS A 20 -2.404 -1.064 3.787 1.00 0.00 C ATOM 234 O LYS A 20 -2.411 -1.245 2.570 1.00 0.00 O ATOM 235 CB LYS A 20 -0.773 0.401 4.993 1.00 0.00 C ATOM 236 CG LYS A 20 -1.543 0.854 6.221 1.00 0.00 C ATOM 237 CD LYS A 20 -0.879 2.047 6.887 1.00 0.00 C ATOM 238 CE LYS A 20 -1.487 2.334 8.251 1.00 0.00 C ATOM 239 NZ LYS A 20 -0.969 1.408 9.295 1.00 0.00 N ATOM 0 H LYS A 20 0.381 -0.927 3.075 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.202 -1.657 5.452 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.295 0.482 5.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.994 1.076 4.166 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.562 1.116 5.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.612 0.031 6.932 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.189 1.856 6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.982 2.925 6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.268 3.363 8.537 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.572 2.244 8.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.408 1.636 10.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.200 0.428 9.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.063 1.512 9.370 1.00 0.00 H new ATOM 253 N ALA A 21 -3.512 -0.884 4.499 1.00 0.00 N ATOM 254 CA ALA A 21 -4.829 -0.887 3.875 1.00 0.00 C ATOM 255 C ALA A 21 -5.672 0.285 4.366 1.00 0.00 C ATOM 256 O ALA A 21 -5.615 0.655 5.539 1.00 0.00 O ATOM 257 CB ALA A 21 -5.540 -2.203 4.150 1.00 0.00 C ATOM 0 H ALA A 21 -3.523 -0.734 5.508 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.694 -0.778 2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.522 -2.191 3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.952 -3.026 3.744 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.656 -2.336 5.226 1.00 0.00 H new ATOM 263 N PHE A 22 -6.454 0.866 3.462 1.00 0.00 N ATOM 264 CA PHE A 22 -7.308 1.998 3.804 1.00 0.00 C ATOM 265 C PHE A 22 -8.723 1.791 3.273 1.00 0.00 C ATOM 266 O PHE A 22 -8.915 1.337 2.144 1.00 0.00 O ATOM 267 CB PHE A 22 -6.723 3.294 3.239 1.00 0.00 C ATOM 268 CG PHE A 22 -5.322 3.572 3.703 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.092 4.177 4.929 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.236 3.229 2.915 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.804 4.435 5.358 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.945 3.484 3.340 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.729 4.087 4.563 1.00 0.00 C ATOM 0 H PHE A 22 -6.514 0.572 2.487 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.354 2.072 4.891 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.733 3.243 2.150 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.364 4.128 3.525 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.928 4.450 5.555 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.399 2.757 1.957 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.638 4.908 6.314 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.107 3.212 2.716 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.722 4.286 4.898 1.00 0.00 H new ATOM 283 N HIS A 23 -9.712 2.126 4.095 1.00 0.00 N ATOM 284 CA HIS A 23 -11.111 1.978 3.710 1.00 0.00 C ATOM 285 C HIS A 23 -11.457 2.908 2.550 1.00 0.00 C ATOM 286 O HIS A 23 -12.293 2.581 1.708 1.00 0.00 O ATOM 287 CB HIS A 23 -12.024 2.268 4.901 1.00 0.00 C ATOM 288 CG HIS A 23 -12.282 3.727 5.117 1.00 0.00 C ATOM 289 ND1 HIS A 23 -11.426 4.769 5.237 1.00 0.00 N flip ATOM 290 CD2 HIS A 23 -13.548 4.259 5.237 1.00 0.00 C flip ATOM 291 CE1 HIS A 23 -12.183 5.899 5.423 1.00 0.00 C flip ATOM 292 NE2 HIS A 23 -13.461 5.564 5.419 1.00 0.00 N flip ATOM 0 H HIS A 23 -9.571 2.502 5.033 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.266 0.949 3.386 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.975 1.758 4.752 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.576 1.849 5.802 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.468 3.696 5.190 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -11.797 6.899 5.552 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -14.246 6.204 5.536 1.00 0.00 H new ATOM 300 N ARG A 24 -10.808 4.067 2.514 1.00 0.00 N ATOM 301 CA ARG A 24 -11.048 5.044 1.460 1.00 0.00 C ATOM 302 C ARG A 24 -9.791 5.260 0.621 1.00 0.00 C ATOM 303 O ARG A 24 -8.672 5.082 1.104 1.00 0.00 O ATOM 304 CB ARG A 24 -11.506 6.374 2.062 1.00 0.00 C ATOM 305 CG ARG A 24 -12.880 6.309 2.707 1.00 0.00 C ATOM 306 CD ARG A 24 -13.983 6.588 1.698 1.00 0.00 C ATOM 307 NE ARG A 24 -14.287 5.416 0.882 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.044 4.407 1.298 1.00 0.00 C ATOM 309 NH1 ARG A 24 -15.571 4.427 2.514 1.00 0.00 N ATOM 310 NH2 ARG A 24 -15.275 3.375 0.496 1.00 0.00 N ATOM 0 H ARG A 24 -10.112 4.352 3.203 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.834 4.656 0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.779 6.695 2.808 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.517 7.133 1.280 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.030 5.324 3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.937 7.034 3.519 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.883 6.907 2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.683 7.412 1.051 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.897 5.370 -0.059 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.396 5.219 3.133 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.152 3.651 2.831 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.871 3.356 -0.440 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.856 2.600 0.816 1.00 0.00 H new ATOM 324 N HIS A 25 -9.984 5.643 -0.637 1.00 0.00 N ATOM 325 CA HIS A 25 -8.866 5.882 -1.543 1.00 0.00 C ATOM 326 C HIS A 25 -8.052 7.092 -1.093 1.00 0.00 C ATOM 327 O HIS A 25 -6.821 7.048 -1.061 1.00 0.00 O ATOM 328 CB HIS A 25 -9.375 6.097 -2.969 1.00 0.00 C ATOM 329 CG HIS A 25 -8.406 6.827 -3.847 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.477 8.184 -4.081 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.337 6.382 -4.548 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.495 8.541 -4.890 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.789 7.466 -5.187 1.00 0.00 N ATOM 0 H HIS A 25 -10.903 5.794 -1.052 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.220 5.004 -1.524 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.599 5.128 -3.416 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.311 6.655 -2.932 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.981 5.363 -4.596 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.303 9.542 -5.247 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.969 7.444 -5.793 1.00 0.00 H new ATOM 341 N THR A 26 -8.746 8.171 -0.747 1.00 0.00 N ATOM 342 CA THR A 26 -8.088 9.393 -0.301 1.00 0.00 C ATOM 343 C THR A 26 -6.972 9.085 0.690 1.00 0.00 C ATOM 344 O THR A 26 -5.868 9.621 0.584 1.00 0.00 O ATOM 345 CB THR A 26 -9.088 10.363 0.354 1.00 0.00 C ATOM 346 OG1 THR A 26 -9.832 9.686 1.373 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.044 10.936 -0.682 1.00 0.00 C ATOM 0 H THR A 26 -9.764 8.224 -0.767 1.00 0.00 H new ATOM 0 HA THR A 26 -7.664 9.865 -1.187 1.00 0.00 H new ATOM 0 HB THR A 26 -8.525 11.183 0.800 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.465 10.310 1.786 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.741 11.618 -0.196 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.477 11.476 -1.441 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.599 10.125 -1.153 1.00 0.00 H new ATOM 355 N HIS A 27 -7.265 8.219 1.655 1.00 0.00 N ATOM 356 CA HIS A 27 -6.285 7.839 2.666 1.00 0.00 C ATOM 357 C HIS A 27 -5.091 7.135 2.027 1.00 0.00 C ATOM 358 O HIS A 27 -3.939 7.435 2.343 1.00 0.00 O ATOM 359 CB HIS A 27 -6.927 6.929 3.713 1.00 0.00 C ATOM 360 CG HIS A 27 -7.573 7.676 4.839 1.00 0.00 C ATOM 361 ND1 HIS A 27 -7.302 7.419 6.167 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.482 8.679 4.830 1.00 0.00 C ATOM 363 CE1 HIS A 27 -8.017 8.230 6.925 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.742 9.005 6.139 1.00 0.00 N ATOM 0 H HIS A 27 -8.174 7.767 1.758 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.931 8.748 3.153 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.675 6.301 3.228 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.166 6.262 4.119 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.921 9.138 3.956 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.010 8.255 8.005 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.390 9.728 6.453 1.00 0.00 H new ATOM 372 N LEU A 28 -5.374 6.199 1.129 1.00 0.00 N ATOM 373 CA LEU A 28 -4.323 5.452 0.446 1.00 0.00 C ATOM 374 C LEU A 28 -3.401 6.390 -0.326 1.00 0.00 C ATOM 375 O LEU A 28 -2.193 6.417 -0.097 1.00 0.00 O ATOM 376 CB LEU A 28 -4.937 4.424 -0.506 1.00 0.00 C ATOM 377 CG LEU A 28 -3.979 3.783 -1.511 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.226 2.628 -0.868 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.737 3.308 -2.742 1.00 0.00 C ATOM 0 H LEU A 28 -6.322 5.939 0.856 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.732 4.932 1.200 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.390 3.632 0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.743 4.907 -1.059 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.254 4.534 -1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.549 2.184 -1.598 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.652 2.996 -0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.937 1.875 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.040 2.855 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.485 2.572 -2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.230 4.157 -3.216 1.00 0.00 H new ATOM 391 N ASN A 29 -3.981 7.160 -1.242 1.00 0.00 N ATOM 392 CA ASN A 29 -3.212 8.101 -2.047 1.00 0.00 C ATOM 393 C ASN A 29 -2.379 9.022 -1.160 1.00 0.00 C ATOM 394 O ASN A 29 -1.170 9.150 -1.344 1.00 0.00 O ATOM 395 CB ASN A 29 -4.146 8.932 -2.929 1.00 0.00 C ATOM 396 CG ASN A 29 -3.390 9.769 -3.943 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.625 9.244 -4.752 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.603 11.079 -3.905 1.00 0.00 N ATOM 0 H ASN A 29 -4.981 7.150 -1.445 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.536 7.529 -2.683 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.835 8.268 -3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.749 9.586 -2.300 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.124 11.693 -4.564 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.246 11.471 -3.217 1.00 0.00 H new ATOM 405 N GLU A 30 -3.037 9.661 -0.197 1.00 0.00 N ATOM 406 CA GLU A 30 -2.358 10.571 0.718 1.00 0.00 C ATOM 407 C GLU A 30 -1.226 9.858 1.452 1.00 0.00 C ATOM 408 O GLU A 30 -0.113 10.375 1.552 1.00 0.00 O ATOM 409 CB GLU A 30 -3.351 11.150 1.728 1.00 0.00 C ATOM 410 CG GLU A 30 -4.054 12.405 1.238 1.00 0.00 C ATOM 411 CD GLU A 30 -4.501 13.303 2.375 1.00 0.00 C ATOM 412 OE1 GLU A 30 -3.627 13.853 3.077 1.00 0.00 O ATOM 413 OE2 GLU A 30 -5.726 13.457 2.562 1.00 0.00 O ATOM 0 H GLU A 30 -4.039 9.565 -0.031 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.932 11.385 0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.099 10.393 1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.824 11.377 2.654 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.383 12.961 0.583 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.921 12.122 0.641 1.00 0.00 H new ATOM 420 N HIS A 31 -1.519 8.667 1.966 1.00 0.00 N ATOM 421 CA HIS A 31 -0.527 7.882 2.692 1.00 0.00 C ATOM 422 C HIS A 31 0.712 7.645 1.833 1.00 0.00 C ATOM 423 O HIS A 31 1.837 7.888 2.269 1.00 0.00 O ATOM 424 CB HIS A 31 -1.123 6.544 3.128 1.00 0.00 C ATOM 425 CG HIS A 31 -0.102 5.463 3.308 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.417 5.117 4.538 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.494 4.649 2.407 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.290 4.137 4.384 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.355 3.835 3.100 1.00 0.00 N ATOM 0 H HIS A 31 -2.435 8.225 1.893 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.232 8.445 3.578 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.661 6.684 4.066 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.854 6.222 2.386 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.324 4.641 1.340 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.854 3.664 5.174 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.949 3.114 2.690 1.00 0.00 H new ATOM 437 N ARG A 32 0.497 7.168 0.611 1.00 0.00 N ATOM 438 CA ARG A 32 1.596 6.896 -0.307 1.00 0.00 C ATOM 439 C ARG A 32 2.636 8.011 -0.257 1.00 0.00 C ATOM 440 O ARG A 32 3.803 7.801 -0.587 1.00 0.00 O ATOM 441 CB ARG A 32 1.068 6.740 -1.735 1.00 0.00 C ATOM 442 CG ARG A 32 0.448 5.380 -2.010 1.00 0.00 C ATOM 443 CD ARG A 32 -0.387 5.396 -3.281 1.00 0.00 C ATOM 444 NE ARG A 32 0.435 5.581 -4.474 1.00 0.00 N ATOM 445 CZ ARG A 32 0.017 5.309 -5.705 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.208 4.842 -5.904 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.824 5.504 -6.740 1.00 0.00 N ATOM 0 H ARG A 32 -0.428 6.962 0.234 1.00 0.00 H new ATOM 0 HA ARG A 32 2.072 5.965 0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.324 7.514 -1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.886 6.905 -2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.235 4.631 -2.100 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.177 5.086 -1.166 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.940 4.460 -3.363 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.124 6.197 -3.221 1.00 0.00 H new ATOM 0 HE ARG A 32 1.383 5.939 -4.355 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.831 4.691 -5.111 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.527 4.634 -6.850 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.767 5.863 -6.591 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.501 5.295 -7.685 1.00 0.00 H new ATOM 461 N ARG A 33 2.204 9.198 0.158 1.00 0.00 N ATOM 462 CA ARG A 33 3.097 10.346 0.250 1.00 0.00 C ATOM 463 C ARG A 33 4.395 9.970 0.958 1.00 0.00 C ATOM 464 O ARG A 33 5.487 10.253 0.464 1.00 0.00 O ATOM 465 CB ARG A 33 2.411 11.494 0.995 1.00 0.00 C ATOM 466 CG ARG A 33 1.346 12.202 0.175 1.00 0.00 C ATOM 467 CD ARG A 33 0.530 13.160 1.030 1.00 0.00 C ATOM 468 NE ARG A 33 -0.575 13.754 0.283 1.00 0.00 N ATOM 469 CZ ARG A 33 -0.412 14.656 -0.678 1.00 0.00 C ATOM 470 NH1 ARG A 33 0.805 15.067 -1.007 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.468 15.151 -1.312 1.00 0.00 N ATOM 0 H ARG A 33 1.241 9.389 0.436 1.00 0.00 H new ATOM 0 HA ARG A 33 3.337 10.670 -0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.957 11.104 1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.165 12.220 1.300 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.818 12.751 -0.640 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.685 11.464 -0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.137 12.628 1.896 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.178 13.950 1.408 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.525 13.460 0.512 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.619 14.690 -0.522 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.927 15.760 -1.746 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.406 14.839 -1.061 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.341 15.844 -2.050 1.00 0.00 H new ATOM 485 N ILE A 34 4.268 9.332 2.116 1.00 0.00 N ATOM 486 CA ILE A 34 5.431 8.917 2.891 1.00 0.00 C ATOM 487 C ILE A 34 6.403 8.111 2.035 1.00 0.00 C ATOM 488 O ILE A 34 7.602 8.069 2.310 1.00 0.00 O ATOM 489 CB ILE A 34 5.022 8.076 4.114 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.494 6.711 3.668 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.975 8.812 4.937 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.127 5.799 4.818 1.00 0.00 C ATOM 0 H ILE A 34 3.372 9.091 2.539 1.00 0.00 H new ATOM 0 HA ILE A 34 5.922 9.827 3.235 1.00 0.00 H new ATOM 0 HB ILE A 34 5.901 7.918 4.738 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.617 6.858 3.038 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.250 6.221 3.054 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.696 8.205 5.798 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.384 9.762 5.280 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.094 8.997 4.323 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.761 4.850 4.427 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.007 5.621 5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.349 6.268 5.420 1.00 0.00 H new ATOM 504 N HIS A 35 5.876 7.473 0.994 1.00 0.00 N ATOM 505 CA HIS A 35 6.697 6.669 0.096 1.00 0.00 C ATOM 506 C HIS A 35 7.235 7.517 -1.053 1.00 0.00 C ATOM 507 O HIS A 35 8.193 7.135 -1.726 1.00 0.00 O ATOM 508 CB HIS A 35 5.887 5.496 -0.457 1.00 0.00 C ATOM 509 CG HIS A 35 5.473 4.508 0.590 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.298 4.117 1.624 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.313 3.831 0.760 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.664 3.242 2.383 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.457 3.051 1.881 1.00 0.00 N ATOM 0 H HIS A 35 4.885 7.497 0.752 1.00 0.00 H new ATOM 0 HA HIS A 35 7.542 6.281 0.665 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.996 5.882 -0.953 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.478 4.983 -1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.437 3.893 0.131 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.064 2.764 3.265 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.748 2.426 2.264 1.00 0.00 H new ATOM 521 N THR A 36 6.612 8.670 -1.273 1.00 0.00 N ATOM 522 CA THR A 36 7.026 9.571 -2.341 1.00 0.00 C ATOM 523 C THR A 36 7.208 10.993 -1.822 1.00 0.00 C ATOM 524 O THR A 36 6.267 11.785 -1.810 1.00 0.00 O ATOM 525 CB THR A 36 6.004 9.585 -3.493 1.00 0.00 C ATOM 526 OG1 THR A 36 4.694 9.859 -2.983 1.00 0.00 O ATOM 527 CG2 THR A 36 5.998 8.252 -4.228 1.00 0.00 C ATOM 0 H THR A 36 5.818 9.002 -0.725 1.00 0.00 H new ATOM 0 HA THR A 36 7.980 9.199 -2.715 1.00 0.00 H new ATOM 0 HB THR A 36 6.292 10.368 -4.194 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.707 10.702 -2.483 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.268 8.286 -5.037 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.988 8.059 -4.640 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.733 7.455 -3.534 1.00 0.00 H new