USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 140 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 Single : A 17 HIS : no HD1:sc= -0.633 X(o=-0.63,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0411) USER MOD Single : A 24 SER OG : rot 91:sc= -0.547 USER MOD Single : A 25 HIS : no HD1:sc= -0.286 X(o=-0.29,f=-0.073) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.950 2.933 -10.132 1.00 0.00 N ATOM 180 CA GLY A 13 2.119 4.104 -9.947 1.00 0.00 C ATOM 181 C GLY A 13 1.684 4.288 -8.505 1.00 0.00 C ATOM 182 O GLY A 13 2.298 5.046 -7.755 1.00 0.00 O ATOM 0 HA2 GLY A 13 2.666 4.989 -10.273 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.236 4.023 -10.581 1.00 0.00 H new ATOM 186 N CYS A 14 0.623 3.590 -8.117 1.00 0.00 N ATOM 187 CA CYS A 14 0.104 3.676 -6.759 1.00 0.00 C ATOM 188 C CYS A 14 1.159 3.237 -5.745 1.00 0.00 C ATOM 189 O CYS A 14 2.237 2.780 -6.117 1.00 0.00 O ATOM 190 CB CYS A 14 -1.116 2.809 -6.608 1.00 0.00 C ATOM 191 SG CYS A 14 -2.370 3.083 -7.900 1.00 0.00 S ATOM 0 H CYS A 14 0.105 2.957 -8.726 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.162 4.716 -6.569 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.812 1.762 -6.625 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.565 2.995 -5.632 1.00 0.00 H new ATOM 196 N PHE A 15 0.834 3.383 -4.462 1.00 0.00 N ATOM 197 CA PHE A 15 1.746 2.999 -3.397 1.00 0.00 C ATOM 198 C PHE A 15 1.885 1.480 -3.316 1.00 0.00 C ATOM 199 O PHE A 15 1.285 0.753 -4.104 1.00 0.00 O ATOM 200 CB PHE A 15 1.252 3.549 -2.060 1.00 0.00 C ATOM 201 CG PHE A 15 0.609 4.903 -2.154 1.00 0.00 C ATOM 202 CD1 PHE A 15 1.382 6.049 -2.190 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.739 5.022 -2.201 1.00 0.00 C ATOM 204 CE1 PHE A 15 0.792 7.295 -2.277 1.00 0.00 C ATOM 205 CE2 PHE A 15 -1.333 6.264 -2.288 1.00 0.00 C ATOM 206 CZ PHE A 15 -0.548 7.404 -2.324 1.00 0.00 C ATOM 0 H PHE A 15 -0.055 3.765 -4.139 1.00 0.00 H new ATOM 0 HA PHE A 15 2.726 3.421 -3.620 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.536 2.847 -1.633 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.093 3.605 -1.369 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.458 5.969 -2.150 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.355 4.136 -2.170 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.407 8.182 -2.307 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.409 6.347 -2.328 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.010 8.378 -2.390 1.00 0.00 H new ATOM 216 N GLY A 16 2.679 1.014 -2.360 1.00 0.00 N ATOM 217 CA GLY A 16 2.880 -0.389 -2.199 1.00 0.00 C ATOM 218 C GLY A 16 1.586 -1.117 -1.936 1.00 0.00 C ATOM 219 O GLY A 16 0.510 -0.523 -1.920 1.00 0.00 O ATOM 0 H GLY A 16 3.185 1.599 -1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.348 -0.794 -3.096 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.569 -0.564 -1.373 1.00 0.00 H new ATOM 223 N HIS A 17 1.687 -2.427 -1.727 1.00 0.00 N ATOM 224 CA HIS A 17 0.517 -3.255 -1.464 1.00 0.00 C ATOM 225 C HIS A 17 -0.179 -2.809 -0.187 1.00 0.00 C ATOM 226 O HIS A 17 0.276 -1.901 0.473 1.00 0.00 O ATOM 227 CB HIS A 17 0.929 -4.722 -1.345 1.00 0.00 C ATOM 228 CG HIS A 17 1.192 -5.377 -2.663 1.00 0.00 C ATOM 229 ND1 HIS A 17 0.464 -5.102 -3.804 1.00 0.00 N ATOM 230 CD2 HIS A 17 2.116 -6.303 -3.020 1.00 0.00 C ATOM 231 CE1 HIS A 17 0.929 -5.829 -4.802 1.00 0.00 C ATOM 232 NE2 HIS A 17 1.927 -6.566 -4.357 1.00 0.00 N ATOM 0 H HIS A 17 2.570 -2.938 -1.735 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.178 -3.144 -2.297 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.826 -4.790 -0.729 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.143 -5.271 -0.826 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.860 -6.750 -2.376 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.554 -5.821 -5.815 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.471 -7.225 -4.914 1.00 0.00 H new ATOM 241 N LYS A 18 -1.273 -3.453 0.100 1.00 0.00 N ATOM 242 CA LYS A 18 -2.049 -3.128 1.265 1.00 0.00 C ATOM 243 C LYS A 18 -1.699 -4.061 2.420 1.00 0.00 C ATOM 244 O LYS A 18 -2.569 -4.468 3.189 1.00 0.00 O ATOM 245 CB LYS A 18 -3.544 -3.208 0.966 1.00 0.00 C ATOM 246 CG LYS A 18 -4.019 -4.610 0.605 1.00 0.00 C ATOM 247 CD LYS A 18 -5.509 -4.635 0.330 1.00 0.00 C ATOM 248 CE LYS A 18 -6.162 -5.894 0.870 1.00 0.00 C ATOM 249 NZ LYS A 18 -5.578 -7.125 0.294 1.00 0.00 N ATOM 0 H LYS A 18 -1.652 -4.215 -0.463 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.808 -2.104 1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.099 -2.858 1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.779 -2.531 0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.479 -4.964 -0.273 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.786 -5.296 1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.977 -3.761 0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.681 -4.569 -0.744 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.056 -5.918 1.955 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.230 -5.867 0.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.153 -7.946 0.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.563 -7.050 -0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.607 -7.246 0.646 1.00 0.00 H new ATOM 263 N ILE A 19 -0.437 -4.388 2.539 1.00 0.00 N ATOM 264 CA ILE A 19 0.021 -5.271 3.596 1.00 0.00 C ATOM 265 C ILE A 19 0.707 -4.481 4.705 1.00 0.00 C ATOM 266 O ILE A 19 0.740 -4.916 5.856 1.00 0.00 O ATOM 267 CB ILE A 19 0.999 -6.337 3.062 1.00 0.00 C ATOM 268 CG1 ILE A 19 0.599 -6.770 1.647 1.00 0.00 C ATOM 269 CG2 ILE A 19 1.046 -7.533 4.003 1.00 0.00 C ATOM 270 CD1 ILE A 19 1.421 -7.925 1.109 1.00 0.00 C ATOM 0 H ILE A 19 0.300 -4.057 1.916 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.862 -5.771 3.995 1.00 0.00 H new ATOM 0 HB ILE A 19 1.997 -5.902 3.014 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.454 -7.053 1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.700 -5.919 0.974 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.741 -8.276 3.612 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.379 -7.208 4.988 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.052 -7.972 4.083 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.082 -8.176 0.104 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.472 -7.639 1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.301 -8.791 1.760 1.00 0.00 H new ATOM 282 N ASP A 20 1.257 -3.327 4.351 1.00 0.00 N ATOM 283 CA ASP A 20 1.947 -2.474 5.316 1.00 0.00 C ATOM 284 C ASP A 20 1.052 -2.160 6.507 1.00 0.00 C ATOM 285 O ASP A 20 -0.150 -1.997 6.362 1.00 0.00 O ATOM 286 CB ASP A 20 2.407 -1.180 4.648 1.00 0.00 C ATOM 287 CG ASP A 20 3.563 -0.529 5.379 1.00 0.00 C ATOM 288 OD1 ASP A 20 4.698 -1.039 5.264 1.00 0.00 O ATOM 289 OD2 ASP A 20 3.340 0.456 6.065 1.00 0.00 O ATOM 0 H ASP A 20 1.240 -2.957 3.401 1.00 0.00 H new ATOM 0 HA ASP A 20 2.821 -3.015 5.679 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.704 -1.391 3.621 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.571 -0.482 4.602 1.00 0.00 H new ATOM 294 N ARG A 21 1.657 -2.069 7.687 1.00 0.00 N ATOM 295 CA ARG A 21 0.920 -1.768 8.911 1.00 0.00 C ATOM 296 C ARG A 21 0.202 -0.432 8.795 1.00 0.00 C ATOM 297 O ARG A 21 0.426 0.297 7.858 1.00 0.00 O ATOM 298 CB ARG A 21 1.870 -1.754 10.108 1.00 0.00 C ATOM 299 CG ARG A 21 1.802 -3.017 10.950 1.00 0.00 C ATOM 300 CD ARG A 21 2.064 -4.261 10.112 1.00 0.00 C ATOM 301 NE ARG A 21 2.330 -5.434 10.941 1.00 0.00 N ATOM 302 CZ ARG A 21 2.269 -6.685 10.496 1.00 0.00 C ATOM 303 NH1 ARG A 21 1.944 -6.933 9.231 1.00 0.00 N ATOM 304 NH2 ARG A 21 2.531 -7.698 11.314 1.00 0.00 N ATOM 0 H ARG A 21 2.659 -2.200 7.822 1.00 0.00 H new ATOM 0 HA ARG A 21 0.172 -2.547 9.061 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.891 -1.620 9.750 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.637 -0.895 10.737 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.534 -2.959 11.755 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.820 -3.092 11.417 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.202 -4.456 9.474 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.914 -4.082 9.454 1.00 0.00 H new ATOM 0 HE ARG A 21 2.577 -5.284 11.919 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.740 -6.161 8.596 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.899 -7.895 8.895 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.780 -7.517 12.286 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.483 -8.657 10.970 1.00 0.00 H new ATOM 318 N ILE A 22 -0.632 -0.161 9.762 1.00 0.00 N ATOM 319 CA ILE A 22 -1.405 1.053 9.786 1.00 0.00 C ATOM 320 C ILE A 22 -0.527 2.259 9.463 1.00 0.00 C ATOM 321 O ILE A 22 0.666 2.166 9.459 1.00 0.00 O ATOM 322 CB ILE A 22 -2.078 1.279 11.154 1.00 0.00 C ATOM 323 CG1 ILE A 22 -1.162 0.808 12.278 1.00 0.00 C ATOM 324 CG2 ILE A 22 -3.416 0.557 11.209 1.00 0.00 C ATOM 325 CD1 ILE A 22 -1.545 1.350 13.637 1.00 0.00 C ATOM 0 H ILE A 22 -0.796 -0.777 10.558 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.181 0.946 9.028 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.259 2.346 11.285 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.175 -0.281 12.314 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.139 1.108 12.052 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.880 0.725 12.181 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.068 0.939 10.424 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.259 -0.512 11.062 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.850 0.974 14.388 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.505 2.439 13.619 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.557 1.028 13.885 1.00 0.00 H new ATOM 337 N GLY A 23 -1.164 3.389 9.189 1.00 0.00 N ATOM 338 CA GLY A 23 -0.427 4.597 8.863 1.00 0.00 C ATOM 339 C GLY A 23 -1.313 5.670 8.262 1.00 0.00 C ATOM 340 O GLY A 23 -1.463 5.739 7.039 1.00 0.00 O ATOM 0 H GLY A 23 -2.179 3.492 9.186 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.047 4.984 9.765 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.371 4.354 8.162 1.00 0.00 H new ATOM 344 N SER A 24 -1.900 6.498 9.116 1.00 0.00 N ATOM 345 CA SER A 24 -2.778 7.577 8.674 1.00 0.00 C ATOM 346 C SER A 24 -2.215 8.299 7.453 1.00 0.00 C ATOM 347 O SER A 24 -2.856 8.355 6.404 1.00 0.00 O ATOM 348 CB SER A 24 -2.987 8.578 9.815 1.00 0.00 C ATOM 349 OG SER A 24 -1.870 9.436 9.954 1.00 0.00 O ATOM 0 H SER A 24 -1.783 6.443 10.128 1.00 0.00 H new ATOM 0 HA SER A 24 -3.733 7.134 8.391 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.882 9.170 9.624 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.154 8.040 10.748 1.00 0.00 H new ATOM 0 HG SER A 24 -2.002 10.237 9.404 1.00 0.00 H new ATOM 355 N HIS A 25 -1.017 8.843 7.602 1.00 0.00 N ATOM 356 CA HIS A 25 -0.357 9.560 6.511 1.00 0.00 C ATOM 357 C HIS A 25 -0.349 8.726 5.233 1.00 0.00 C ATOM 358 O HIS A 25 -0.880 9.141 4.204 1.00 0.00 O ATOM 359 CB HIS A 25 1.040 9.922 6.906 1.00 0.00 C ATOM 360 CG HIS A 25 1.513 11.223 6.332 1.00 0.00 C ATOM 361 ND1 HIS A 25 2.776 11.732 6.553 1.00 0.00 N ATOM 362 CD2 HIS A 25 0.880 12.124 5.547 1.00 0.00 C ATOM 363 CE1 HIS A 25 2.902 12.885 5.923 1.00 0.00 C ATOM 364 NE2 HIS A 25 1.765 13.150 5.305 1.00 0.00 N ATOM 0 H HIS A 25 -0.478 8.804 8.467 1.00 0.00 H new ATOM 0 HA HIS A 25 -0.918 10.474 6.313 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.099 9.973 7.993 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.715 9.128 6.587 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.133 12.052 5.178 1.00 0.00 H new ATOM 0 HE1 HIS A 25 3.785 13.507 5.914 1.00 0.00 H new ATOM 0 HE2 HIS A 25 1.574 13.978 4.741 1.00 0.00 H new ATOM 373 N SER A 26 0.241 7.545 5.311 1.00 0.00 N ATOM 374 CA SER A 26 0.293 6.646 4.165 1.00 0.00 C ATOM 375 C SER A 26 -1.074 6.243 3.703 1.00 0.00 C ATOM 376 O SER A 26 -2.063 6.550 4.360 1.00 0.00 O ATOM 377 CB SER A 26 1.107 5.401 4.517 1.00 0.00 C ATOM 378 OG SER A 26 2.333 5.751 5.133 1.00 0.00 O ATOM 0 H SER A 26 0.690 7.185 6.153 1.00 0.00 H new ATOM 0 HA SER A 26 0.773 7.185 3.348 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.530 4.762 5.186 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.302 4.823 3.614 1.00 0.00 H new ATOM 0 HG SER A 26 2.834 4.937 5.350 1.00 0.00 H new ATOM 384 N GLY A 27 -1.142 5.555 2.569 1.00 0.00 N ATOM 385 CA GLY A 27 -2.423 5.123 2.040 1.00 0.00 C ATOM 386 C GLY A 27 -2.283 4.121 0.914 1.00 0.00 C ATOM 387 O GLY A 27 -2.588 4.426 -0.204 1.00 0.00 O ATOM 0 H GLY A 27 -0.334 5.289 2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.012 4.681 2.843 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.975 5.992 1.681 1.00 0.00 H new ATOM 391 N LEU A 28 -1.823 2.916 1.246 1.00 0.00 N ATOM 392 CA LEU A 28 -1.644 1.865 0.255 1.00 0.00 C ATOM 393 C LEU A 28 -2.988 1.271 -0.120 1.00 0.00 C ATOM 394 O LEU A 28 -4.013 1.538 0.477 1.00 0.00 O ATOM 395 CB LEU A 28 -0.732 0.766 0.792 1.00 0.00 C ATOM 396 CG LEU A 28 0.426 1.263 1.620 1.00 0.00 C ATOM 397 CD1 LEU A 28 1.351 0.105 1.970 1.00 0.00 C ATOM 398 CD2 LEU A 28 1.189 2.338 0.864 1.00 0.00 C ATOM 0 H LEU A 28 -1.568 2.646 2.196 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.181 2.304 -0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.327 0.081 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.341 0.193 -0.049 1.00 0.00 H new ATOM 0 HG LEU A 28 0.040 1.695 2.543 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.185 0.473 2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.799 -0.643 2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.733 -0.345 1.054 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.023 2.689 1.473 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.570 1.925 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.522 3.173 0.646 1.00 0.00 H new ATOM 410 N GLY A 29 -2.976 0.467 -1.179 1.00 0.00 N ATOM 411 CA GLY A 29 -4.203 -0.122 -1.649 1.00 0.00 C ATOM 412 C GLY A 29 -4.550 0.269 -3.068 1.00 0.00 C ATOM 413 O GLY A 29 -5.320 1.197 -3.277 1.00 0.00 O ATOM 0 H GLY A 29 -2.143 0.218 -1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.123 -1.207 -1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.017 0.176 -0.988 1.00 0.00 H new ATOM 417 N CYS A 30 -3.981 -0.412 -4.043 1.00 0.00 N ATOM 418 CA CYS A 30 -4.232 -0.120 -5.447 1.00 0.00 C ATOM 419 C CYS A 30 -3.911 -1.321 -6.324 1.00 0.00 C ATOM 420 O CYS A 30 -4.694 -1.695 -7.194 1.00 0.00 O ATOM 421 CB CYS A 30 -3.403 1.055 -5.888 1.00 0.00 C ATOM 422 SG CYS A 30 -3.703 1.578 -7.608 1.00 0.00 S ATOM 0 H CYS A 30 -3.332 -1.183 -3.888 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.291 0.117 -5.554 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.603 1.896 -5.224 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.348 0.804 -5.775 1.00 0.00 H new ATOM 427 N ASN A 31 -2.756 -1.929 -6.084 1.00 0.00 N ATOM 428 CA ASN A 31 -2.327 -3.097 -6.849 1.00 0.00 C ATOM 429 C ASN A 31 -3.328 -4.239 -6.700 1.00 0.00 C ATOM 430 O ASN A 31 -4.339 -4.103 -6.014 1.00 0.00 O ATOM 431 CB ASN A 31 -0.955 -3.551 -6.391 1.00 0.00 C ATOM 432 CG ASN A 31 0.139 -2.932 -7.216 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.393 -3.352 -8.346 1.00 0.00 O ATOM 434 ND2 ASN A 31 0.805 -1.934 -6.651 1.00 0.00 N ATOM 0 H ASN A 31 -2.097 -1.633 -5.364 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.276 -2.814 -7.900 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.815 -3.286 -5.343 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.890 -4.637 -6.457 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.566 -1.478 -7.155 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.557 -1.622 -5.712 1.00 0.00 H new ATOM 441 N LYS A 32 -3.034 -5.360 -7.348 1.00 0.00 N ATOM 442 CA LYS A 32 -3.901 -6.528 -7.291 1.00 0.00 C ATOM 443 C LYS A 32 -4.059 -7.022 -5.858 1.00 0.00 C ATOM 444 O LYS A 32 -3.196 -7.733 -5.336 1.00 0.00 O ATOM 445 CB LYS A 32 -3.338 -7.642 -8.173 1.00 0.00 C ATOM 446 CG LYS A 32 -1.842 -7.855 -8.009 1.00 0.00 C ATOM 447 CD LYS A 32 -1.080 -7.224 -9.148 1.00 0.00 C ATOM 448 CE LYS A 32 0.216 -6.626 -8.663 1.00 0.00 C ATOM 449 NZ LYS A 32 1.198 -7.680 -8.292 1.00 0.00 N ATOM 0 H LYS A 32 -2.199 -5.484 -7.920 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.885 -6.241 -7.662 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.856 -8.573 -7.942 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.551 -7.409 -9.216 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.511 -7.426 -7.063 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.625 -8.922 -7.968 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.876 -7.973 -9.913 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.690 -6.450 -9.614 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.639 -5.991 -9.442 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.023 -5.987 -7.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.078 -7.234 -7.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.803 -8.270 -7.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.400 -8.274 -9.122 1.00 0.00 H new