USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 169 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 -130:sc= -0.252 USER MOD Set 1.2: A 18 CYS SG : rot -131:sc= -0.901 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.993 X(o=-2.1,f=-2.2) USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0685 (180deg=-0.434) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.156 F(o=-1.1,f=0.16) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.36 K(o=-0.36,f=-1.5) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.185 F(o=-1.3,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.359 6.416 -1.921 1.00 0.00 N ATOM 160 CA LYS A 14 0.517 6.309 -0.736 1.00 0.00 C ATOM 161 C LYS A 14 -0.462 5.146 -0.867 1.00 0.00 C ATOM 162 O LYS A 14 -1.009 4.900 -1.942 1.00 0.00 O ATOM 163 CB LYS A 14 -0.252 7.613 -0.511 1.00 0.00 C ATOM 164 CG LYS A 14 -1.522 7.720 -1.336 1.00 0.00 C ATOM 165 CD LYS A 14 -2.734 7.230 -0.561 1.00 0.00 C ATOM 166 CE LYS A 14 -3.407 8.364 0.197 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.032 9.353 -0.725 1.00 0.00 N ATOM 0 HA LYS A 14 1.163 6.123 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.507 7.697 0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.398 8.454 -0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.676 8.757 -1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.413 7.136 -2.250 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.448 6.777 -1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.429 6.453 0.140 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.168 7.955 0.861 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.672 8.867 0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.783 9.869 -0.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.310 10.026 -1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.440 8.856 -1.542 1.00 0.00 H new ATOM 181 N CYS A 15 -0.679 4.434 0.234 1.00 0.00 N ATOM 182 CA CYS A 15 -1.592 3.298 0.243 1.00 0.00 C ATOM 183 C CYS A 15 -3.013 3.739 -0.096 1.00 0.00 C ATOM 184 O CYS A 15 -3.690 4.364 0.718 1.00 0.00 O ATOM 185 CB CYS A 15 -1.572 2.611 1.610 1.00 0.00 C ATOM 186 SG CYS A 15 -1.920 0.824 1.550 1.00 0.00 S ATOM 0 H CYS A 15 -0.234 4.624 1.132 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.259 2.591 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.595 2.765 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.306 3.092 2.257 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.839 0.531 2.421 1.00 0.00 H new ATOM 191 N ASN A 16 -3.456 3.408 -1.305 1.00 0.00 N ATOM 192 CA ASN A 16 -4.796 3.770 -1.752 1.00 0.00 C ATOM 193 C ASN A 16 -5.859 3.095 -0.891 1.00 0.00 C ATOM 194 O ASN A 16 -7.001 3.548 -0.828 1.00 0.00 O ATOM 195 CB ASN A 16 -4.989 3.380 -3.219 1.00 0.00 C ATOM 196 CG ASN A 16 -3.829 3.820 -4.092 1.00 0.00 C ATOM 197 OD1 ASN A 16 -2.793 2.992 -4.158 1.00 0.00 O flip ATOM 198 ND2 ASN A 16 -3.865 4.890 -4.698 1.00 0.00 N flip ATOM 0 H ASN A 16 -2.907 2.890 -1.992 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.906 4.850 -1.652 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.106 2.299 -3.292 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.911 3.826 -3.592 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.683 5.495 -4.617 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.077 5.173 -5.281 1.00 0.00 H new ATOM 205 N GLU A 17 -5.473 2.009 -0.229 1.00 0.00 N ATOM 206 CA GLU A 17 -6.393 1.271 0.629 1.00 0.00 C ATOM 207 C GLU A 17 -6.724 2.069 1.887 1.00 0.00 C ATOM 208 O GLU A 17 -7.867 2.475 2.096 1.00 0.00 O ATOM 209 CB GLU A 17 -5.792 -0.083 1.014 1.00 0.00 C ATOM 210 CG GLU A 17 -5.667 -1.047 -0.153 1.00 0.00 C ATOM 211 CD GLU A 17 -5.659 -2.498 0.287 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.357 -2.823 1.271 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.956 -3.309 -0.351 1.00 0.00 O ATOM 0 H GLU A 17 -4.531 1.621 -0.270 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.315 1.106 0.072 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.806 0.077 1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.411 -0.539 1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.495 -0.885 -0.843 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.749 -0.832 -0.700 1.00 0.00 H new ATOM 220 N CYS A 18 -5.714 2.290 2.722 1.00 0.00 N ATOM 221 CA CYS A 18 -5.896 3.039 3.960 1.00 0.00 C ATOM 222 C CYS A 18 -5.551 4.512 3.761 1.00 0.00 C ATOM 223 O CYS A 18 -6.299 5.397 4.172 1.00 0.00 O ATOM 224 CB CYS A 18 -5.027 2.446 5.071 1.00 0.00 C ATOM 225 SG CYS A 18 -3.246 2.419 4.688 1.00 0.00 S ATOM 0 H CYS A 18 -4.761 1.961 2.564 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.944 2.966 4.249 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.183 3.020 5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.360 1.428 5.273 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.766 1.237 4.938 1.00 0.00 H new ATOM 230 N GLY A 19 -4.411 4.766 3.125 1.00 0.00 N ATOM 231 CA GLY A 19 -3.986 6.132 2.882 1.00 0.00 C ATOM 232 C GLY A 19 -2.725 6.492 3.643 1.00 0.00 C ATOM 233 O GLY A 19 -2.644 7.555 4.259 1.00 0.00 O ATOM 0 H GLY A 19 -3.775 4.050 2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.815 6.271 1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.786 6.814 3.168 1.00 0.00 H new ATOM 237 N LYS A 20 -1.738 5.603 3.603 1.00 0.00 N ATOM 238 CA LYS A 20 -0.475 5.831 4.294 1.00 0.00 C ATOM 239 C LYS A 20 0.585 6.358 3.332 1.00 0.00 C ATOM 240 O LYS A 20 0.841 5.759 2.288 1.00 0.00 O ATOM 241 CB LYS A 20 0.013 4.536 4.948 1.00 0.00 C ATOM 242 CG LYS A 20 0.994 4.761 6.085 1.00 0.00 C ATOM 243 CD LYS A 20 2.301 5.353 5.586 1.00 0.00 C ATOM 244 CE LYS A 20 3.471 4.943 6.467 1.00 0.00 C ATOM 245 NZ LYS A 20 3.514 5.727 7.732 1.00 0.00 N ATOM 0 H LYS A 20 -1.789 4.718 3.099 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.643 6.581 5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.847 3.983 5.326 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.486 3.912 4.190 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.550 5.429 6.823 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.191 3.815 6.589 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.483 5.025 4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.224 6.440 5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.395 3.881 6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.404 5.084 5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.325 5.418 8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.612 6.738 7.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.635 5.573 8.266 1.00 0.00 H new ATOM 259 N ALA A 21 1.199 7.480 3.692 1.00 0.00 N ATOM 260 CA ALA A 21 2.233 8.085 2.861 1.00 0.00 C ATOM 261 C ALA A 21 3.608 7.518 3.198 1.00 0.00 C ATOM 262 O ALA A 21 4.031 7.534 4.354 1.00 0.00 O ATOM 263 CB ALA A 21 2.228 9.597 3.030 1.00 0.00 C ATOM 0 H ALA A 21 0.999 7.988 4.553 1.00 0.00 H new ATOM 0 HA ALA A 21 2.015 7.846 1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.005 10.036 2.404 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.257 9.993 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.419 9.847 4.074 1.00 0.00 H new ATOM 269 N PHE A 22 4.302 7.018 2.181 1.00 0.00 N ATOM 270 CA PHE A 22 5.629 6.444 2.369 1.00 0.00 C ATOM 271 C PHE A 22 6.674 7.219 1.572 1.00 0.00 C ATOM 272 O PHE A 22 6.363 7.832 0.551 1.00 0.00 O ATOM 273 CB PHE A 22 5.637 4.973 1.948 1.00 0.00 C ATOM 274 CG PHE A 22 4.520 4.171 2.553 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.234 4.256 2.045 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.758 3.332 3.630 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.205 3.518 2.599 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.732 2.591 4.188 1.00 0.00 C ATOM 279 CZ PHE A 22 2.454 2.686 3.673 1.00 0.00 C ATOM 0 H PHE A 22 3.967 6.999 1.218 1.00 0.00 H new ATOM 0 HA PHE A 22 5.880 6.512 3.427 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.569 4.914 0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.590 4.527 2.233 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.033 4.906 1.206 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.755 3.256 4.038 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.207 3.592 2.192 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.930 1.939 5.026 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.651 2.111 4.109 1.00 0.00 H new ATOM 289 N SER A 23 7.916 7.186 2.047 1.00 0.00 N ATOM 290 CA SER A 23 9.007 7.888 1.382 1.00 0.00 C ATOM 291 C SER A 23 9.514 7.092 0.183 1.00 0.00 C ATOM 292 O SER A 23 9.968 7.665 -0.807 1.00 0.00 O ATOM 293 CB SER A 23 10.153 8.140 2.364 1.00 0.00 C ATOM 294 OG SER A 23 10.839 6.937 2.666 1.00 0.00 O ATOM 0 H SER A 23 8.191 6.681 2.889 1.00 0.00 H new ATOM 0 HA SER A 23 8.627 8.845 1.026 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.849 8.862 1.938 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.760 8.579 3.281 1.00 0.00 H new ATOM 0 HG SER A 23 11.568 7.125 3.294 1.00 0.00 H new ATOM 300 N GLN A 24 9.434 5.769 0.283 1.00 0.00 N ATOM 301 CA GLN A 24 9.886 4.894 -0.793 1.00 0.00 C ATOM 302 C GLN A 24 8.901 3.751 -1.014 1.00 0.00 C ATOM 303 O GLN A 24 8.133 3.396 -0.119 1.00 0.00 O ATOM 304 CB GLN A 24 11.273 4.334 -0.474 1.00 0.00 C ATOM 305 CG GLN A 24 12.029 3.847 -1.700 1.00 0.00 C ATOM 306 CD GLN A 24 12.293 4.955 -2.700 1.00 0.00 C ATOM 307 OE1 GLN A 24 12.247 6.138 -2.361 1.00 0.00 O ATOM 308 NE2 GLN A 24 12.571 4.577 -3.943 1.00 0.00 N ATOM 0 H GLN A 24 9.061 5.280 1.097 1.00 0.00 H new ATOM 0 HA GLN A 24 9.942 5.483 -1.708 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.862 5.105 0.023 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.169 3.509 0.230 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.978 3.411 -1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.458 3.055 -2.184 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.599 3.585 -4.180 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.757 5.278 -4.660 1.00 0.00 H new ATOM 317 N THR A 25 8.928 3.177 -2.213 1.00 0.00 N ATOM 318 CA THR A 25 8.037 2.075 -2.553 1.00 0.00 C ATOM 319 C THR A 25 8.204 0.913 -1.580 1.00 0.00 C ATOM 320 O THR A 25 7.244 0.483 -0.941 1.00 0.00 O ATOM 321 CB THR A 25 8.289 1.571 -3.986 1.00 0.00 C ATOM 322 OG1 THR A 25 8.364 2.679 -4.890 1.00 0.00 O ATOM 323 CG2 THR A 25 7.184 0.623 -4.429 1.00 0.00 C ATOM 0 H THR A 25 9.558 3.457 -2.965 1.00 0.00 H new ATOM 0 HA THR A 25 7.019 2.459 -2.485 1.00 0.00 H new ATOM 0 HB THR A 25 9.236 1.031 -3.995 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.526 2.349 -5.799 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.384 0.280 -5.444 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.149 -0.234 -3.757 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.226 1.143 -4.404 1.00 0.00 H new ATOM 331 N SER A 26 9.429 0.409 -1.473 1.00 0.00 N ATOM 332 CA SER A 26 9.721 -0.706 -0.580 1.00 0.00 C ATOM 333 C SER A 26 8.966 -0.559 0.738 1.00 0.00 C ATOM 334 O SER A 26 8.488 -1.542 1.306 1.00 0.00 O ATOM 335 CB SER A 26 11.225 -0.792 -0.312 1.00 0.00 C ATOM 336 OG SER A 26 11.542 -1.943 0.451 1.00 0.00 O ATOM 0 H SER A 26 10.235 0.755 -1.993 1.00 0.00 H new ATOM 0 HA SER A 26 9.392 -1.624 -1.067 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.765 -0.819 -1.258 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.555 0.102 0.218 1.00 0.00 H new ATOM 0 HG SER A 26 12.509 -1.976 0.607 1.00 0.00 H new ATOM 342 N LYS A 27 8.862 0.675 1.218 1.00 0.00 N ATOM 343 CA LYS A 27 8.165 0.954 2.468 1.00 0.00 C ATOM 344 C LYS A 27 6.670 0.682 2.329 1.00 0.00 C ATOM 345 O LYS A 27 6.081 -0.034 3.140 1.00 0.00 O ATOM 346 CB LYS A 27 8.392 2.407 2.890 1.00 0.00 C ATOM 347 CG LYS A 27 9.828 2.708 3.284 1.00 0.00 C ATOM 348 CD LYS A 27 10.252 1.904 4.502 1.00 0.00 C ATOM 349 CE LYS A 27 11.524 2.460 5.122 1.00 0.00 C ATOM 350 NZ LYS A 27 12.317 1.402 5.807 1.00 0.00 N ATOM 0 H LYS A 27 9.252 1.499 0.760 1.00 0.00 H new ATOM 0 HA LYS A 27 8.568 0.293 3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.104 3.064 2.070 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.737 2.639 3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.491 2.482 2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.933 3.772 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.452 1.913 5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.410 0.864 4.216 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.133 2.925 4.346 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.268 3.242 5.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.176 1.822 6.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.746 0.975 6.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.584 0.669 5.120 1.00 0.00 H new ATOM 364 N LEU A 28 6.063 1.256 1.296 1.00 0.00 N ATOM 365 CA LEU A 28 4.636 1.074 1.050 1.00 0.00 C ATOM 366 C LEU A 28 4.272 -0.407 1.027 1.00 0.00 C ATOM 367 O LEU A 28 3.378 -0.848 1.748 1.00 0.00 O ATOM 368 CB LEU A 28 4.240 1.730 -0.274 1.00 0.00 C ATOM 369 CG LEU A 28 2.956 1.210 -0.922 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.734 1.794 -0.230 1.00 0.00 C ATOM 371 CD2 LEU A 28 2.938 1.538 -2.408 1.00 0.00 C ATOM 0 H LEU A 28 6.536 1.851 0.616 1.00 0.00 H new ATOM 0 HA LEU A 28 4.088 1.551 1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.131 2.802 -0.107 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.059 1.599 -0.981 1.00 0.00 H new ATOM 0 HG LEU A 28 2.928 0.126 -0.809 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.830 1.413 -0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.740 1.508 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.755 2.881 -0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.017 1.161 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.990 2.618 -2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.794 1.070 -2.894 1.00 0.00 H new ATOM 383 N ALA A 29 4.973 -1.170 0.194 1.00 0.00 N ATOM 384 CA ALA A 29 4.726 -2.602 0.080 1.00 0.00 C ATOM 385 C ALA A 29 4.806 -3.283 1.442 1.00 0.00 C ATOM 386 O ALA A 29 3.834 -3.881 1.905 1.00 0.00 O ATOM 387 CB ALA A 29 5.717 -3.233 -0.887 1.00 0.00 C ATOM 0 H ALA A 29 5.716 -0.820 -0.411 1.00 0.00 H new ATOM 0 HA ALA A 29 3.717 -2.742 -0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.521 -4.303 -0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.609 -2.774 -1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.732 -3.075 -0.522 1.00 0.00 H new ATOM 393 N ARG A 30 5.969 -3.190 2.077 1.00 0.00 N ATOM 394 CA ARG A 30 6.176 -3.800 3.386 1.00 0.00 C ATOM 395 C ARG A 30 4.940 -3.631 4.265 1.00 0.00 C ATOM 396 O ARG A 30 4.703 -4.422 5.179 1.00 0.00 O ATOM 397 CB ARG A 30 7.393 -3.180 4.074 1.00 0.00 C ATOM 398 CG ARG A 30 8.115 -4.135 5.011 1.00 0.00 C ATOM 399 CD ARG A 30 9.044 -5.067 4.250 1.00 0.00 C ATOM 400 NE ARG A 30 10.353 -4.462 4.014 1.00 0.00 N ATOM 401 CZ ARG A 30 11.310 -4.401 4.933 1.00 0.00 C ATOM 402 NH1 ARG A 30 11.106 -4.905 6.143 1.00 0.00 N ATOM 403 NH2 ARG A 30 12.475 -3.835 4.643 1.00 0.00 N ATOM 0 H ARG A 30 6.783 -2.698 1.707 1.00 0.00 H new ATOM 0 HA ARG A 30 6.354 -4.865 3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.092 -2.833 3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.074 -2.303 4.638 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.689 -3.565 5.742 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.384 -4.722 5.567 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.168 -5.993 4.812 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.590 -5.332 3.295 1.00 0.00 H new ATOM 0 HE ARG A 30 10.542 -4.065 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.212 -5.341 6.370 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.843 -4.857 6.847 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.636 -3.446 3.714 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.209 -3.789 5.349 1.00 0.00 H new ATOM 417 N HIS A 31 4.156 -2.595 3.983 1.00 0.00 N ATOM 418 CA HIS A 31 2.945 -2.322 4.749 1.00 0.00 C ATOM 419 C HIS A 31 1.734 -2.990 4.105 1.00 0.00 C ATOM 420 O HIS A 31 0.964 -3.677 4.775 1.00 0.00 O ATOM 421 CB HIS A 31 2.713 -0.815 4.857 1.00 0.00 C ATOM 422 CG HIS A 31 1.277 -0.443 5.057 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.762 -0.060 6.278 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.244 -0.395 4.184 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.525 0.206 6.147 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.865 0.011 4.885 1.00 0.00 N ATOM 0 H HIS A 31 4.338 -1.931 3.230 1.00 0.00 H new ATOM 0 HA HIS A 31 3.077 -2.734 5.750 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.300 -0.424 5.688 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.082 -0.333 3.952 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.292 0.007 7.147 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.284 -0.632 3.131 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.187 0.528 6.937 1.00 0.00 H new ATOM 434 N GLN A 32 1.573 -2.783 2.802 1.00 0.00 N ATOM 435 CA GLN A 32 0.454 -3.365 2.069 1.00 0.00 C ATOM 436 C GLN A 32 0.321 -4.854 2.371 1.00 0.00 C ATOM 437 O GLN A 32 -0.730 -5.452 2.141 1.00 0.00 O ATOM 438 CB GLN A 32 0.636 -3.151 0.565 1.00 0.00 C ATOM 439 CG GLN A 32 0.559 -1.692 0.145 1.00 0.00 C ATOM 440 CD GLN A 32 0.719 -1.507 -1.351 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.648 -2.248 -1.944 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.016 -0.706 -1.968 1.00 0.00 N flip ATOM 0 H GLN A 32 2.202 -2.217 2.232 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.459 -2.865 2.392 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.601 -3.557 0.263 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.129 -3.715 0.031 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.399 -1.278 0.458 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.335 -1.127 0.662 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.686 -0.157 -1.473 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.136 -0.592 -2.974 1.00 0.00 H new ATOM 451 N ARG A 33 1.393 -5.446 2.885 1.00 0.00 N ATOM 452 CA ARG A 33 1.396 -6.866 3.217 1.00 0.00 C ATOM 453 C ARG A 33 0.297 -7.192 4.224 1.00 0.00 C ATOM 454 O ARG A 33 -0.124 -8.342 4.347 1.00 0.00 O ATOM 455 CB ARG A 33 2.758 -7.277 3.781 1.00 0.00 C ATOM 456 CG ARG A 33 3.933 -6.634 3.063 1.00 0.00 C ATOM 457 CD ARG A 33 3.825 -6.802 1.555 1.00 0.00 C ATOM 458 NE ARG A 33 5.137 -6.875 0.917 1.00 0.00 N ATOM 459 CZ ARG A 33 5.874 -7.979 0.878 1.00 0.00 C ATOM 460 NH1 ARG A 33 5.431 -9.097 1.436 1.00 0.00 N ATOM 461 NH2 ARG A 33 7.058 -7.967 0.278 1.00 0.00 N ATOM 0 H ARG A 33 2.271 -4.965 3.081 1.00 0.00 H new ATOM 0 HA ARG A 33 1.205 -7.427 2.302 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.799 -7.012 4.837 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.855 -8.361 3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.975 -5.573 3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.864 -7.080 3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.262 -7.708 1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.264 -5.966 1.136 1.00 0.00 H new ATOM 0 HE ARG A 33 5.507 -6.032 0.478 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.521 -9.111 1.897 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.000 -9.943 1.404 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.402 -7.109 -0.154 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.623 -8.815 0.249 1.00 0.00 H new ATOM 475 N ILE A 34 -0.162 -6.172 4.941 1.00 0.00 N ATOM 476 CA ILE A 34 -1.211 -6.350 5.937 1.00 0.00 C ATOM 477 C ILE A 34 -2.593 -6.180 5.315 1.00 0.00 C ATOM 478 O ILE A 34 -3.610 -6.479 5.942 1.00 0.00 O ATOM 479 CB ILE A 34 -1.058 -5.354 7.101 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.901 -4.103 6.844 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.405 -4.983 7.292 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.538 -3.381 5.565 1.00 0.00 C ATOM 0 H ILE A 34 0.176 -5.214 4.851 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.111 -7.364 6.323 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.415 -5.829 8.015 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.953 -4.385 6.806 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.785 -3.418 7.684 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.497 -4.278 8.118 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.982 -5.881 7.515 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.786 -4.524 6.380 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.176 -2.505 5.448 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.495 -3.067 5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.681 -4.050 4.716 1.00 0.00 H new