USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 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= -1.18 K(o=-1.2,f=-2.1) USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= -0.0142 (180deg=-0.221) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0638 USER MOD Single : A 25 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.034) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.192 F(o=-0.79,f=-0.19) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N GLY A 13 3.326 3.486 -9.892 1.00 0.00 N ATOM 180 CA GLY A 13 2.695 4.758 -9.605 1.00 0.00 C ATOM 181 C GLY A 13 2.214 4.856 -8.169 1.00 0.00 C ATOM 182 O GLY A 13 2.937 5.346 -7.298 1.00 0.00 O ATOM 0 HA2 GLY A 13 3.402 5.564 -9.804 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.850 4.901 -10.279 1.00 0.00 H new ATOM 186 N CYS A 14 0.992 4.393 -7.923 1.00 0.00 N ATOM 187 CA CYS A 14 0.414 4.435 -6.584 1.00 0.00 C ATOM 188 C CYS A 14 1.134 3.462 -5.655 1.00 0.00 C ATOM 189 O CYS A 14 1.966 2.668 -6.094 1.00 0.00 O ATOM 190 CB CYS A 14 -1.043 4.096 -6.645 1.00 0.00 C ATOM 191 SG CYS A 14 -1.421 2.536 -7.505 1.00 0.00 S ATOM 0 H CYS A 14 0.384 3.985 -8.633 1.00 0.00 H new ATOM 0 HA CYS A 14 0.533 5.444 -6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.433 4.039 -5.629 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.571 4.908 -7.144 1.00 0.00 H new ATOM 196 N PHE A 15 0.805 3.528 -4.371 1.00 0.00 N ATOM 197 CA PHE A 15 1.414 2.659 -3.375 1.00 0.00 C ATOM 198 C PHE A 15 1.148 1.194 -3.700 1.00 0.00 C ATOM 199 O PHE A 15 0.058 0.834 -4.136 1.00 0.00 O ATOM 200 CB PHE A 15 0.892 2.995 -1.986 1.00 0.00 C ATOM 201 CG PHE A 15 0.779 4.470 -1.718 1.00 0.00 C ATOM 202 CD1 PHE A 15 1.895 5.202 -1.340 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.415 5.120 -1.840 1.00 0.00 C ATOM 204 CE1 PHE A 15 1.798 6.562 -1.092 1.00 0.00 C ATOM 205 CE2 PHE A 15 -0.506 6.476 -1.595 1.00 0.00 C ATOM 206 CZ PHE A 15 0.579 7.198 -1.222 1.00 0.00 C ATOM 0 H PHE A 15 0.116 4.179 -3.995 1.00 0.00 H new ATOM 0 HA PHE A 15 2.491 2.824 -3.393 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.088 2.536 -1.856 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.553 2.550 -1.243 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.849 4.707 -1.238 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.297 4.569 -2.131 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.673 7.123 -0.798 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.460 6.971 -1.703 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.491 8.257 -1.029 1.00 0.00 H new ATOM 216 N GLY A 16 2.153 0.349 -3.476 1.00 0.00 N ATOM 217 CA GLY A 16 2.004 -1.034 -3.747 1.00 0.00 C ATOM 218 C GLY A 16 0.921 -1.678 -2.907 1.00 0.00 C ATOM 219 O GLY A 16 -0.030 -1.018 -2.507 1.00 0.00 O ATOM 0 H GLY A 16 3.065 0.620 -3.109 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.769 -1.171 -4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.951 -1.541 -3.563 1.00 0.00 H new ATOM 223 N HIS A 17 1.070 -2.968 -2.639 1.00 0.00 N ATOM 224 CA HIS A 17 0.102 -3.710 -1.842 1.00 0.00 C ATOM 225 C HIS A 17 -0.086 -3.059 -0.475 1.00 0.00 C ATOM 226 O HIS A 17 0.612 -2.118 -0.121 1.00 0.00 O ATOM 227 CB HIS A 17 0.553 -5.159 -1.675 1.00 0.00 C ATOM 228 CG HIS A 17 1.036 -5.786 -2.947 1.00 0.00 C ATOM 229 ND1 HIS A 17 0.189 -6.324 -3.891 1.00 0.00 N ATOM 230 CD2 HIS A 17 2.289 -5.966 -3.429 1.00 0.00 C ATOM 231 CE1 HIS A 17 0.900 -6.803 -4.896 1.00 0.00 C ATOM 232 NE2 HIS A 17 2.175 -6.596 -4.645 1.00 0.00 N ATOM 0 H HIS A 17 1.859 -3.526 -2.965 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.854 -3.695 -2.366 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.351 -5.199 -0.934 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.277 -5.746 -1.282 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.208 -5.669 -2.946 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.501 -7.284 -5.777 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.951 -6.860 -5.253 1.00 0.00 H new ATOM 241 N LYS A 18 -1.023 -3.579 0.264 1.00 0.00 N ATOM 242 CA LYS A 18 -1.315 -3.055 1.573 1.00 0.00 C ATOM 243 C LYS A 18 -0.500 -3.787 2.639 1.00 0.00 C ATOM 244 O LYS A 18 -1.043 -4.238 3.646 1.00 0.00 O ATOM 245 CB LYS A 18 -2.810 -3.179 1.880 1.00 0.00 C ATOM 246 CG LYS A 18 -3.298 -4.616 1.943 1.00 0.00 C ATOM 247 CD LYS A 18 -4.750 -4.724 1.508 1.00 0.00 C ATOM 248 CE LYS A 18 -5.202 -6.175 1.438 1.00 0.00 C ATOM 249 NZ LYS A 18 -4.980 -6.890 2.725 1.00 0.00 N ATOM 0 H LYS A 18 -1.603 -4.370 -0.017 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.041 -2.000 1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.019 -2.690 2.832 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.375 -2.645 1.116 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.677 -5.242 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.191 -4.995 2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.383 -4.178 2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.875 -4.255 0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.260 -6.213 1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.661 -6.685 0.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.451 -7.817 2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.960 -7.025 2.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.374 -6.328 3.507 1.00 0.00 H new ATOM 263 N ILE A 19 0.767 -3.897 2.414 1.00 0.00 N ATOM 264 CA ILE A 19 1.658 -4.574 3.350 1.00 0.00 C ATOM 265 C ILE A 19 1.795 -3.777 4.644 1.00 0.00 C ATOM 266 O ILE A 19 1.609 -4.316 5.739 1.00 0.00 O ATOM 267 CB ILE A 19 3.054 -4.794 2.741 1.00 0.00 C ATOM 268 CG1 ILE A 19 2.935 -5.420 1.351 1.00 0.00 C ATOM 269 CG2 ILE A 19 3.894 -5.676 3.656 1.00 0.00 C ATOM 270 CD1 ILE A 19 4.275 -5.716 0.703 1.00 0.00 C ATOM 0 H ILE A 19 1.231 -3.528 1.584 1.00 0.00 H new ATOM 0 HA ILE A 19 1.213 -5.545 3.568 1.00 0.00 H new ATOM 0 HB ILE A 19 3.549 -3.828 2.641 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.364 -6.346 1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.369 -4.748 0.706 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.879 -5.824 3.214 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.001 -5.194 4.628 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.404 -6.641 3.781 1.00 0.00 H new ATOM 0 HD11 ILE A 19 4.114 -6.159 -0.280 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.840 -4.790 0.596 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.835 -6.412 1.327 1.00 0.00 H new ATOM 282 N ASP A 20 2.131 -2.500 4.512 1.00 0.00 N ATOM 283 CA ASP A 20 2.296 -1.632 5.675 1.00 0.00 C ATOM 284 C ASP A 20 1.007 -1.544 6.480 1.00 0.00 C ATOM 285 O ASP A 20 -0.048 -1.434 5.914 1.00 0.00 O ATOM 286 CB ASP A 20 2.735 -0.234 5.232 1.00 0.00 C ATOM 287 CG ASP A 20 3.530 0.453 6.308 1.00 0.00 C ATOM 288 OD1 ASP A 20 2.962 0.724 7.388 1.00 0.00 O ATOM 289 OD2 ASP A 20 4.723 0.749 6.065 1.00 0.00 O ATOM 0 H ASP A 20 2.294 -2.042 3.615 1.00 0.00 H new ATOM 0 HA ASP A 20 3.067 -2.064 6.313 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.335 -0.309 4.325 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.858 0.365 4.986 1.00 0.00 H new ATOM 294 N ARG A 21 1.133 -1.594 7.800 1.00 0.00 N ATOM 295 CA ARG A 21 0.006 -1.521 8.681 1.00 0.00 C ATOM 296 C ARG A 21 -0.458 -0.076 8.844 1.00 0.00 C ATOM 297 O ARG A 21 0.265 0.830 8.530 1.00 0.00 O ATOM 298 CB ARG A 21 0.342 -2.121 10.050 1.00 0.00 C ATOM 299 CG ARG A 21 -0.152 -3.541 10.227 1.00 0.00 C ATOM 300 CD ARG A 21 0.633 -4.525 9.400 1.00 0.00 C ATOM 301 NE ARG A 21 1.978 -4.691 9.918 1.00 0.00 N ATOM 302 CZ ARG A 21 2.868 -5.536 9.402 1.00 0.00 C ATOM 303 NH1 ARG A 21 2.547 -6.292 8.362 1.00 0.00 N ATOM 304 NH2 ARG A 21 4.080 -5.622 9.929 1.00 0.00 N ATOM 0 H ARG A 21 2.029 -1.687 8.278 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.803 -2.102 8.237 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.423 -2.101 10.191 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.093 -1.494 10.829 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.085 -3.818 11.279 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.205 -3.595 9.950 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.122 -5.488 9.393 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.678 -4.181 8.367 1.00 0.00 H new ATOM 0 HE ARG A 21 2.257 -4.129 10.722 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.615 -6.228 7.953 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.232 -6.938 7.970 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.331 -5.041 10.729 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.763 -6.269 9.535 1.00 0.00 H new ATOM 318 N ILE A 22 -1.684 0.087 9.335 1.00 0.00 N ATOM 319 CA ILE A 22 -2.255 1.386 9.542 1.00 0.00 C ATOM 320 C ILE A 22 -2.209 2.203 8.254 1.00 0.00 C ATOM 321 O ILE A 22 -1.639 1.780 7.256 1.00 0.00 O ATOM 322 CB ILE A 22 -1.523 2.160 10.659 1.00 0.00 C ATOM 323 CG1 ILE A 22 -0.916 1.199 11.688 1.00 0.00 C ATOM 324 CG2 ILE A 22 -2.476 3.132 11.340 1.00 0.00 C ATOM 325 CD1 ILE A 22 -0.175 1.901 12.806 1.00 0.00 C ATOM 0 H ILE A 22 -2.297 -0.686 9.596 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.291 1.236 9.846 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.710 2.725 10.203 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.711 0.589 12.117 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.232 0.520 11.180 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.946 3.671 12.126 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.857 3.842 10.606 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.308 2.580 11.777 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.228 1.160 13.497 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.642 2.489 12.388 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.860 2.559 13.340 1.00 0.00 H new ATOM 337 N GLY A 23 -2.818 3.386 8.290 1.00 0.00 N ATOM 338 CA GLY A 23 -2.835 4.243 7.120 1.00 0.00 C ATOM 339 C GLY A 23 -2.809 5.717 7.478 1.00 0.00 C ATOM 340 O GLY A 23 -3.382 6.546 6.769 1.00 0.00 O ATOM 0 H GLY A 23 -3.298 3.764 9.107 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.976 4.010 6.491 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.728 4.031 6.532 1.00 0.00 H new ATOM 344 N SER A 24 -2.141 6.045 8.583 1.00 0.00 N ATOM 345 CA SER A 24 -2.045 7.427 9.035 1.00 0.00 C ATOM 346 C SER A 24 -1.367 8.296 7.984 1.00 0.00 C ATOM 347 O SER A 24 -1.999 9.171 7.390 1.00 0.00 O ATOM 348 CB SER A 24 -1.271 7.498 10.352 1.00 0.00 C ATOM 349 OG SER A 24 -1.387 6.294 11.086 1.00 0.00 O ATOM 0 H SER A 24 -1.660 5.372 9.179 1.00 0.00 H new ATOM 0 HA SER A 24 -3.055 7.805 9.194 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.220 7.701 10.147 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.645 8.328 10.951 1.00 0.00 H new ATOM 0 HG SER A 24 -0.880 6.370 11.921 1.00 0.00 H new ATOM 355 N HIS A 25 -0.080 8.051 7.757 1.00 0.00 N ATOM 356 CA HIS A 25 0.656 8.807 6.776 1.00 0.00 C ATOM 357 C HIS A 25 0.557 8.166 5.398 1.00 0.00 C ATOM 358 O HIS A 25 0.201 8.817 4.421 1.00 0.00 O ATOM 359 CB HIS A 25 2.115 8.913 7.207 1.00 0.00 C ATOM 360 CG HIS A 25 2.728 10.247 6.923 1.00 0.00 C ATOM 361 ND1 HIS A 25 3.885 10.687 7.529 1.00 0.00 N ATOM 362 CD2 HIS A 25 2.340 11.243 6.091 1.00 0.00 C ATOM 363 CE1 HIS A 25 4.183 11.898 7.083 1.00 0.00 C ATOM 364 NE2 HIS A 25 3.258 12.256 6.209 1.00 0.00 N ATOM 0 H HIS A 25 0.464 7.337 8.241 1.00 0.00 H new ATOM 0 HA HIS A 25 0.222 9.805 6.709 1.00 0.00 H new ATOM 0 HB2 HIS A 25 2.185 8.711 8.276 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.692 8.141 6.698 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.469 11.240 5.453 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.035 12.491 7.382 1.00 0.00 H new ATOM 0 HE2 HIS A 25 3.231 13.142 5.704 1.00 0.00 H new ATOM 373 N SER A 26 0.891 6.883 5.325 1.00 0.00 N ATOM 374 CA SER A 26 0.844 6.153 4.067 1.00 0.00 C ATOM 375 C SER A 26 -0.561 5.933 3.614 1.00 0.00 C ATOM 376 O SER A 26 -1.506 6.225 4.350 1.00 0.00 O ATOM 377 CB SER A 26 1.559 4.802 4.208 1.00 0.00 C ATOM 378 OG SER A 26 2.086 4.371 2.966 1.00 0.00 O ATOM 0 H SER A 26 1.197 6.328 6.124 1.00 0.00 H new ATOM 0 HA SER A 26 1.354 6.757 3.317 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.364 4.888 4.938 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.861 4.056 4.589 1.00 0.00 H new ATOM 0 HG SER A 26 2.538 3.509 3.084 1.00 0.00 H new ATOM 384 N GLY A 27 -0.726 5.414 2.403 1.00 0.00 N ATOM 385 CA GLY A 27 -2.053 5.164 1.874 1.00 0.00 C ATOM 386 C GLY A 27 -2.081 4.011 0.891 1.00 0.00 C ATOM 387 O GLY A 27 -2.431 4.191 -0.243 1.00 0.00 O ATOM 0 H GLY A 27 0.038 5.161 1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.734 4.951 2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.420 6.065 1.382 1.00 0.00 H new ATOM 391 N LEU A 28 -1.700 2.829 1.358 1.00 0.00 N ATOM 392 CA LEU A 28 -1.682 1.642 0.511 1.00 0.00 C ATOM 393 C LEU A 28 -3.068 1.349 -0.015 1.00 0.00 C ATOM 394 O LEU A 28 -4.003 2.123 0.179 1.00 0.00 O ATOM 395 CB LEU A 28 -1.171 0.431 1.300 1.00 0.00 C ATOM 396 CG LEU A 28 -0.016 0.720 2.248 1.00 0.00 C ATOM 397 CD1 LEU A 28 -0.505 0.885 3.674 1.00 0.00 C ATOM 398 CD2 LEU A 28 0.998 -0.360 2.175 1.00 0.00 C ATOM 0 H LEU A 28 -1.399 2.666 2.319 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.013 1.833 -0.328 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.998 0.016 1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.858 -0.338 0.594 1.00 0.00 H new ATOM 0 HG LEU A 28 0.445 1.658 1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.343 1.090 4.328 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.211 1.714 3.723 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.999 -0.031 3.998 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.817 -0.137 2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.540 -1.309 2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.384 -0.429 1.158 1.00 0.00 H new ATOM 410 N GLY A 29 -3.193 0.225 -0.717 1.00 0.00 N ATOM 411 CA GLY A 29 -4.473 -0.138 -1.293 1.00 0.00 C ATOM 412 C GLY A 29 -4.582 0.230 -2.755 1.00 0.00 C ATOM 413 O GLY A 29 -5.331 1.136 -3.114 1.00 0.00 O ATOM 0 H GLY A 29 -2.436 -0.435 -0.895 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.626 -1.211 -1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.270 0.357 -0.738 1.00 0.00 H new ATOM 417 N CYS A 30 -3.827 -0.434 -3.605 1.00 0.00 N ATOM 418 CA CYS A 30 -3.845 -0.191 -5.034 1.00 0.00 C ATOM 419 C CYS A 30 -3.666 -1.453 -5.833 1.00 0.00 C ATOM 420 O CYS A 30 -4.409 -1.716 -6.778 1.00 0.00 O ATOM 421 CB CYS A 30 -2.740 0.797 -5.401 1.00 0.00 C ATOM 422 SG CYS A 30 -3.204 1.968 -6.718 1.00 0.00 S ATOM 0 H CYS A 30 -3.176 -1.166 -3.321 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.824 0.221 -5.279 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.459 1.360 -4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.858 0.240 -5.718 1.00 0.00 H new ATOM 427 N ASN A 31 -2.675 -2.254 -5.445 1.00 0.00 N ATOM 428 CA ASN A 31 -2.407 -3.515 -6.124 1.00 0.00 C ATOM 429 C ASN A 31 -3.518 -4.524 -5.865 1.00 0.00 C ATOM 430 O ASN A 31 -4.493 -4.224 -5.176 1.00 0.00 O ATOM 431 CB ASN A 31 -1.066 -4.088 -5.655 1.00 0.00 C ATOM 432 CG ASN A 31 0.061 -3.615 -6.499 1.00 0.00 C ATOM 433 OD1 ASN A 31 0.375 -2.328 -6.413 1.00 0.00 O flip ATOM 434 ND2 ASN A 31 0.673 -4.394 -7.230 1.00 0.00 N flip ATOM 0 H ASN A 31 -2.048 -2.051 -4.667 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.364 -3.320 -7.196 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.890 -3.800 -4.619 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.107 -5.177 -5.680 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.402 -5.377 -7.269 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.451 -4.057 -7.797 1.00 0.00 H new ATOM 441 N LYS A 32 -3.367 -5.718 -6.422 1.00 0.00 N ATOM 442 CA LYS A 32 -4.363 -6.772 -6.260 1.00 0.00 C ATOM 443 C LYS A 32 -4.532 -7.130 -4.783 1.00 0.00 C ATOM 444 O LYS A 32 -3.778 -7.940 -4.243 1.00 0.00 O ATOM 445 CB LYS A 32 -3.959 -8.015 -7.056 1.00 0.00 C ATOM 446 CG LYS A 32 -4.967 -9.148 -6.964 1.00 0.00 C ATOM 447 CD LYS A 32 -4.284 -10.502 -6.987 1.00 0.00 C ATOM 448 CE LYS A 32 -5.194 -11.578 -7.560 1.00 0.00 C ATOM 449 NZ LYS A 32 -5.026 -12.880 -6.862 1.00 0.00 N ATOM 0 H LYS A 32 -2.563 -5.983 -6.991 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.315 -6.403 -6.641 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.828 -7.740 -8.103 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.993 -8.369 -6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.547 -9.047 -6.046 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.670 -9.080 -7.794 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.373 -10.441 -7.582 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.986 -10.777 -5.975 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.232 -11.255 -7.480 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.981 -11.706 -8.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.664 -13.585 -7.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.042 -13.202 -6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.254 -12.765 -5.854 1.00 0.00 H new