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= -0.145 K(o=-0.15,f=-0.69) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.193 X(o=-0.19,f=-0.032) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0942 USER MOD Single : A 31 ASN : amide:sc= -3.84 K(o=-3.8,f=-2.2!) USER MOD Single : A 32 LYS NZ :NH3+ 176:sc= -0.0442 (180deg=-0.0606) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 2.069 1.575 -10.016 1.00 0.00 N ATOM 180 CA GLY A 13 1.734 2.979 -10.179 1.00 0.00 C ATOM 181 C GLY A 13 1.625 3.707 -8.855 1.00 0.00 C ATOM 182 O GLY A 13 2.601 4.285 -8.371 1.00 0.00 O ATOM 0 HA2 GLY A 13 2.494 3.461 -10.794 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.789 3.064 -10.715 1.00 0.00 H new ATOM 186 N CYS A 14 0.434 3.687 -8.265 1.00 0.00 N ATOM 187 CA CYS A 14 0.227 4.353 -6.988 1.00 0.00 C ATOM 188 C CYS A 14 1.144 3.824 -5.912 1.00 0.00 C ATOM 189 O CYS A 14 2.138 3.161 -6.213 1.00 0.00 O ATOM 190 CB CYS A 14 -1.228 4.174 -6.557 1.00 0.00 C ATOM 191 SG CYS A 14 -1.613 2.559 -5.794 1.00 0.00 S ATOM 0 H CYS A 14 -0.391 3.223 -8.646 1.00 0.00 H new ATOM 0 HA CYS A 14 0.458 5.410 -7.122 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.481 4.963 -5.849 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.869 4.309 -7.428 1.00 0.00 H new ATOM 196 N PHE A 15 0.828 4.123 -4.651 1.00 0.00 N ATOM 197 CA PHE A 15 1.649 3.685 -3.526 1.00 0.00 C ATOM 198 C PHE A 15 1.948 2.186 -3.616 1.00 0.00 C ATOM 199 O PHE A 15 1.328 1.463 -4.394 1.00 0.00 O ATOM 200 CB PHE A 15 0.954 4.005 -2.200 1.00 0.00 C ATOM 201 CG PHE A 15 -0.511 3.951 -2.256 1.00 0.00 C ATOM 202 CD1 PHE A 15 -1.162 2.798 -2.662 1.00 0.00 C ATOM 203 CD2 PHE A 15 -1.273 5.053 -1.904 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.544 2.743 -2.713 1.00 0.00 C ATOM 205 CE2 PHE A 15 -2.650 5.010 -1.956 1.00 0.00 C ATOM 206 CZ PHE A 15 -3.288 3.851 -2.361 1.00 0.00 C ATOM 0 H PHE A 15 0.008 4.668 -4.385 1.00 0.00 H new ATOM 0 HA PHE A 15 2.594 4.226 -3.568 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.303 3.303 -1.442 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.257 5.001 -1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.584 1.930 -2.943 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.781 5.960 -1.584 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.039 1.836 -3.027 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.229 5.879 -1.681 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.367 3.813 -2.402 1.00 0.00 H new ATOM 216 N GLY A 16 2.909 1.736 -2.814 1.00 0.00 N ATOM 217 CA GLY A 16 3.291 0.333 -2.818 1.00 0.00 C ATOM 218 C GLY A 16 2.123 -0.573 -2.574 1.00 0.00 C ATOM 219 O GLY A 16 0.967 -0.143 -2.527 1.00 0.00 O ATOM 0 H GLY A 16 3.431 2.319 -2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.747 0.085 -3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.047 0.162 -2.052 1.00 0.00 H new ATOM 223 N HIS A 17 2.427 -1.859 -2.421 1.00 0.00 N ATOM 224 CA HIS A 17 1.410 -2.874 -2.181 1.00 0.00 C ATOM 225 C HIS A 17 0.582 -2.545 -0.953 1.00 0.00 C ATOM 226 O HIS A 17 0.797 -1.528 -0.295 1.00 0.00 O ATOM 227 CB HIS A 17 2.070 -4.244 -2.012 1.00 0.00 C ATOM 228 CG HIS A 17 2.342 -4.945 -3.306 1.00 0.00 C ATOM 229 ND1 HIS A 17 1.464 -4.923 -4.372 1.00 0.00 N ATOM 230 CD2 HIS A 17 3.398 -5.685 -3.706 1.00 0.00 C ATOM 231 CE1 HIS A 17 1.969 -5.626 -5.371 1.00 0.00 C ATOM 232 NE2 HIS A 17 3.143 -6.097 -4.991 1.00 0.00 N ATOM 0 H HIS A 17 3.379 -2.223 -2.460 1.00 0.00 H new ATOM 0 HA HIS A 17 0.743 -2.895 -3.043 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.009 -4.121 -1.471 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.428 -4.873 -1.396 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.279 -5.911 -3.124 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.502 -5.787 -6.332 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.761 -6.674 -5.561 1.00 0.00 H new ATOM 241 N LYS A 18 -0.339 -3.410 -0.651 1.00 0.00 N ATOM 242 CA LYS A 18 -1.215 -3.223 0.464 1.00 0.00 C ATOM 243 C LYS A 18 -0.652 -3.896 1.712 1.00 0.00 C ATOM 244 O LYS A 18 -1.392 -4.493 2.497 1.00 0.00 O ATOM 245 CB LYS A 18 -2.611 -3.771 0.162 1.00 0.00 C ATOM 246 CG LYS A 18 -2.636 -5.278 -0.046 1.00 0.00 C ATOM 247 CD LYS A 18 -4.046 -5.833 0.092 1.00 0.00 C ATOM 248 CE LYS A 18 -4.047 -7.176 0.804 1.00 0.00 C ATOM 249 NZ LYS A 18 -5.422 -7.724 0.954 1.00 0.00 N ATOM 0 H LYS A 18 -0.504 -4.270 -1.175 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.294 -2.151 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.280 -3.514 0.983 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.000 -3.282 -0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.244 -5.517 -1.035 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.981 -5.758 0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.664 -5.126 0.645 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.494 -5.943 -0.896 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.433 -7.883 0.246 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.591 -7.066 1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.379 -8.640 1.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.001 -7.062 1.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.848 -7.854 0.014 1.00 0.00 H new ATOM 263 N ILE A 19 0.626 -3.792 1.899 1.00 0.00 N ATOM 264 CA ILE A 19 1.280 -4.388 3.059 1.00 0.00 C ATOM 265 C ILE A 19 1.340 -3.397 4.215 1.00 0.00 C ATOM 266 O ILE A 19 0.915 -3.699 5.328 1.00 0.00 O ATOM 267 CB ILE A 19 2.709 -4.859 2.727 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.751 -5.514 1.342 1.00 0.00 C ATOM 269 CG2 ILE A 19 3.206 -5.826 3.796 1.00 0.00 C ATOM 270 CD1 ILE A 19 4.095 -6.116 0.991 1.00 0.00 C ATOM 0 H ILE A 19 1.256 -3.299 1.267 1.00 0.00 H new ATOM 0 HA ILE A 19 0.684 -5.254 3.349 1.00 0.00 H new ATOM 0 HB ILE A 19 3.368 -3.991 2.712 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.991 -6.294 1.296 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.489 -4.769 0.590 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.217 -6.152 3.550 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.211 -5.326 4.765 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.546 -6.692 3.838 1.00 0.00 H new ATOM 0 HD11 ILE A 19 4.046 -6.560 -0.003 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.857 -5.337 1.003 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.351 -6.885 1.720 1.00 0.00 H new ATOM 282 N ASP A 20 1.872 -2.210 3.939 1.00 0.00 N ATOM 283 CA ASP A 20 1.987 -1.171 4.953 1.00 0.00 C ATOM 284 C ASP A 20 0.607 -0.767 5.471 1.00 0.00 C ATOM 285 O ASP A 20 -0.030 0.041 4.878 1.00 0.00 O ATOM 286 CB ASP A 20 2.708 0.043 4.386 1.00 0.00 C ATOM 287 CG ASP A 20 3.578 0.709 5.424 1.00 0.00 C ATOM 288 OD1 ASP A 20 3.090 0.942 6.546 1.00 0.00 O ATOM 289 OD2 ASP A 20 4.746 1.017 5.103 1.00 0.00 O ATOM 0 H ASP A 20 2.230 -1.945 3.021 1.00 0.00 H new ATOM 0 HA ASP A 20 2.567 -1.569 5.786 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.321 -0.261 3.538 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.976 0.759 4.010 1.00 0.00 H new ATOM 294 N ARG A 21 0.200 -1.376 6.578 1.00 0.00 N ATOM 295 CA ARG A 21 -1.056 -1.093 7.182 1.00 0.00 C ATOM 296 C ARG A 21 -1.241 0.371 7.412 1.00 0.00 C ATOM 297 O ARG A 21 -0.268 1.109 7.567 1.00 0.00 O ATOM 298 CB ARG A 21 -1.172 -1.850 8.499 1.00 0.00 C ATOM 299 CG ARG A 21 -0.797 -3.322 8.391 1.00 0.00 C ATOM 300 CD ARG A 21 0.209 -3.717 9.427 1.00 0.00 C ATOM 301 NE ARG A 21 1.294 -2.744 9.522 1.00 0.00 N ATOM 302 CZ ARG A 21 2.377 -2.755 8.745 1.00 0.00 C ATOM 303 NH1 ARG A 21 2.516 -3.681 7.802 1.00 0.00 N ATOM 304 NH2 ARG A 21 3.321 -1.837 8.907 1.00 0.00 N ATOM 0 H ARG A 21 0.749 -2.081 7.070 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.841 -1.420 6.500 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.530 -1.374 9.240 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.195 -1.770 8.865 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.692 -3.934 8.502 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.394 -3.523 7.398 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.283 -3.810 10.395 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.619 -4.697 9.182 1.00 0.00 H new ATOM 0 HE ARG A 21 1.218 -2.010 10.227 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.792 -4.387 7.670 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.347 -3.685 7.210 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.219 -1.122 9.627 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.149 -1.847 8.312 1.00 0.00 H new ATOM 318 N ILE A 22 -2.495 0.811 7.429 1.00 0.00 N ATOM 319 CA ILE A 22 -2.807 2.222 7.640 1.00 0.00 C ATOM 320 C ILE A 22 -3.054 2.510 9.114 1.00 0.00 C ATOM 321 O ILE A 22 -3.099 1.597 9.940 1.00 0.00 O ATOM 322 CB ILE A 22 -4.043 2.668 6.828 1.00 0.00 C ATOM 323 CG1 ILE A 22 -4.209 1.807 5.567 1.00 0.00 C ATOM 324 CG2 ILE A 22 -3.929 4.141 6.455 1.00 0.00 C ATOM 325 CD1 ILE A 22 -5.395 2.205 4.713 1.00 0.00 C ATOM 0 H ILE A 22 -3.311 0.213 7.300 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.941 2.787 7.295 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.927 2.533 7.451 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.301 1.876 4.968 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.318 0.763 5.862 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.807 4.441 5.883 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.864 4.742 7.362 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.034 4.296 5.853 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.450 1.554 3.840 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.311 2.109 5.295 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.279 3.239 4.388 1.00 0.00 H new ATOM 337 N GLY A 23 -3.206 3.794 9.443 1.00 0.00 N ATOM 338 CA GLY A 23 -3.445 4.180 10.820 1.00 0.00 C ATOM 339 C GLY A 23 -2.796 5.506 11.170 1.00 0.00 C ATOM 340 O GLY A 23 -3.237 6.194 12.092 1.00 0.00 O ATOM 0 H GLY A 23 -3.167 4.568 8.780 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.519 4.247 10.995 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.062 3.405 11.484 1.00 0.00 H new ATOM 344 N SER A 24 -1.749 5.869 10.434 1.00 0.00 N ATOM 345 CA SER A 24 -1.045 7.123 10.670 1.00 0.00 C ATOM 346 C SER A 24 -1.346 8.137 9.574 1.00 0.00 C ATOM 347 O SER A 24 -2.163 9.038 9.757 1.00 0.00 O ATOM 348 CB SER A 24 0.429 6.872 10.756 1.00 0.00 C ATOM 349 OG SER A 24 0.842 6.705 12.101 1.00 0.00 O ATOM 0 H SER A 24 -1.370 5.311 9.669 1.00 0.00 H new ATOM 0 HA SER A 24 -1.393 7.539 11.616 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.683 5.981 10.181 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.969 7.706 10.308 1.00 0.00 H new ATOM 0 HG SER A 24 1.808 6.541 12.129 1.00 0.00 H new ATOM 355 N HIS A 25 -0.682 7.986 8.432 1.00 0.00 N ATOM 356 CA HIS A 25 -0.880 8.893 7.310 1.00 0.00 C ATOM 357 C HIS A 25 -0.896 8.133 5.987 1.00 0.00 C ATOM 358 O HIS A 25 -1.915 8.077 5.302 1.00 0.00 O ATOM 359 CB HIS A 25 0.194 9.947 7.280 1.00 0.00 C ATOM 360 CG HIS A 25 -0.202 11.232 6.630 1.00 0.00 C ATOM 361 ND1 HIS A 25 0.689 12.120 6.085 1.00 0.00 N ATOM 362 CD2 HIS A 25 -1.406 11.777 6.434 1.00 0.00 C ATOM 363 CE1 HIS A 25 0.047 13.151 5.583 1.00 0.00 C ATOM 364 NE2 HIS A 25 -1.221 12.967 5.781 1.00 0.00 N ATOM 0 H HIS A 25 -0.003 7.244 8.261 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.847 9.378 7.444 1.00 0.00 H new ATOM 0 HB2 HIS A 25 0.506 10.156 8.303 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.062 9.545 6.758 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -2.354 11.356 6.736 1.00 0.00 H new ATOM 0 HE1 HIS A 25 0.496 14.002 5.092 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.963 13.606 5.496 1.00 0.00 H new ATOM 373 N SER A 26 0.213 7.552 5.632 1.00 0.00 N ATOM 374 CA SER A 26 0.340 6.793 4.389 1.00 0.00 C ATOM 375 C SER A 26 -0.737 5.756 4.258 1.00 0.00 C ATOM 376 O SER A 26 -1.513 5.540 5.189 1.00 0.00 O ATOM 377 CB SER A 26 1.707 6.106 4.328 1.00 0.00 C ATOM 378 OG SER A 26 2.665 6.803 5.102 1.00 0.00 O ATOM 0 H SER A 26 1.067 7.582 6.188 1.00 0.00 H new ATOM 0 HA SER A 26 0.239 7.500 3.565 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.619 5.082 4.690 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.043 6.050 3.293 1.00 0.00 H new ATOM 0 HG SER A 26 3.528 6.342 5.047 1.00 0.00 H new ATOM 384 N GLY A 27 -0.808 5.121 3.092 1.00 0.00 N ATOM 385 CA GLY A 27 -1.824 4.114 2.854 1.00 0.00 C ATOM 386 C GLY A 27 -1.587 3.341 1.574 1.00 0.00 C ATOM 387 O GLY A 27 -2.321 3.494 0.600 1.00 0.00 O ATOM 0 H GLY A 27 -0.178 5.287 2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.847 3.420 3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.802 4.593 2.809 1.00 0.00 H new ATOM 391 N LEU A 28 -0.545 2.516 1.575 1.00 0.00 N ATOM 392 CA LEU A 28 -0.203 1.717 0.401 1.00 0.00 C ATOM 393 C LEU A 28 -1.327 0.743 0.053 1.00 0.00 C ATOM 394 O LEU A 28 -2.263 0.555 0.828 1.00 0.00 O ATOM 395 CB LEU A 28 1.065 0.950 0.642 1.00 0.00 C ATOM 396 CG LEU A 28 2.155 1.727 1.381 1.00 0.00 C ATOM 397 CD1 LEU A 28 3.456 0.940 1.402 1.00 0.00 C ATOM 398 CD2 LEU A 28 2.367 3.096 0.747 1.00 0.00 C ATOM 0 H LEU A 28 0.076 2.383 2.373 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.060 2.401 -0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.827 0.053 1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.461 0.620 -0.318 1.00 0.00 H new ATOM 0 HG LEU A 28 1.828 1.875 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.218 1.511 1.933 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.297 -0.012 1.909 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.787 0.756 0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.147 3.631 1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.668 2.973 -0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.438 3.665 0.791 1.00 0.00 H new ATOM 410 N GLY A 29 -1.224 0.138 -1.089 1.00 0.00 N ATOM 411 CA GLY A 29 -2.238 -0.782 -1.525 1.00 0.00 C ATOM 412 C GLY A 29 -2.636 -0.579 -2.974 1.00 0.00 C ATOM 413 O GLY A 29 -3.777 -0.227 -3.263 1.00 0.00 O ATOM 0 H GLY A 29 -0.449 0.262 -1.740 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.877 -1.802 -1.392 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.119 -0.670 -0.893 1.00 0.00 H new ATOM 417 N CYS A 30 -1.694 -0.803 -3.883 1.00 0.00 N ATOM 418 CA CYS A 30 -1.950 -0.638 -5.312 1.00 0.00 C ATOM 419 C CYS A 30 -2.549 -1.909 -5.904 1.00 0.00 C ATOM 420 O CYS A 30 -3.311 -1.856 -6.872 1.00 0.00 O ATOM 421 CB CYS A 30 -0.659 -0.275 -6.046 1.00 0.00 C ATOM 422 SG CYS A 30 -0.776 1.206 -7.053 1.00 0.00 S ATOM 0 H CYS A 30 -0.745 -1.100 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.667 0.173 -5.437 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.137 -0.141 -5.313 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.369 -1.111 -6.682 1.00 0.00 H new ATOM 427 N ASN A 31 -2.206 -3.054 -5.317 1.00 0.00 N ATOM 428 CA ASN A 31 -2.706 -4.339 -5.788 1.00 0.00 C ATOM 429 C ASN A 31 -4.228 -4.318 -5.946 1.00 0.00 C ATOM 430 O ASN A 31 -4.883 -3.331 -5.612 1.00 0.00 O ATOM 431 CB ASN A 31 -2.287 -5.454 -4.820 1.00 0.00 C ATOM 432 CG ASN A 31 -3.177 -5.547 -3.591 1.00 0.00 C ATOM 433 OD1 ASN A 31 -3.767 -6.589 -3.315 1.00 0.00 O ATOM 434 ND2 ASN A 31 -3.278 -4.448 -2.850 1.00 0.00 N ATOM 0 H ASN A 31 -1.582 -3.115 -4.512 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.270 -4.534 -6.768 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.305 -6.408 -5.346 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.258 -5.283 -4.503 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.863 -4.448 -2.015 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.770 -3.605 -3.117 1.00 0.00 H new ATOM 441 N LYS A 32 -4.779 -5.412 -6.459 1.00 0.00 N ATOM 442 CA LYS A 32 -6.216 -5.522 -6.664 1.00 0.00 C ATOM 443 C LYS A 32 -6.967 -5.384 -5.342 1.00 0.00 C ATOM 444 O LYS A 32 -6.385 -5.551 -4.270 1.00 0.00 O ATOM 445 CB LYS A 32 -6.553 -6.856 -7.325 1.00 0.00 C ATOM 446 CG LYS A 32 -5.824 -8.043 -6.710 1.00 0.00 C ATOM 447 CD LYS A 32 -4.641 -8.474 -7.561 1.00 0.00 C ATOM 448 CE LYS A 32 -5.017 -9.601 -8.509 1.00 0.00 C ATOM 449 NZ LYS A 32 -5.935 -9.135 -9.583 1.00 0.00 N ATOM 0 H LYS A 32 -4.249 -6.237 -6.741 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.530 -4.711 -7.321 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.628 -7.025 -7.256 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.307 -6.799 -8.385 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.478 -7.780 -5.711 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -6.516 -8.878 -6.598 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.274 -7.622 -8.134 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.825 -8.798 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.114 -10.016 -8.957 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.493 -10.405 -7.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.115 -9.914 -10.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.834 -8.825 -9.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.499 -8.340 -10.092 1.00 0.00 H new