USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 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 13 LYS NZ :NH3+ -167:sc= -0.026 (180deg=-0.239) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.0354 (180deg=-0.409) USER MOD Single : A 19 SER OG : rot 180:sc= 0.136 USER MOD Single : A 25 CYS SG : rot 176:sc= -0.578 USER MOD Single : A 30 ASN : amide:sc= -3.46! C(o=-3.5!,f=-8.9!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 -1.026 6.397 -6.392 1.00 0.00 N ATOM 157 CA LYS A 13 -1.591 5.017 -6.527 1.00 0.00 C ATOM 158 C LYS A 13 -2.641 4.894 -5.419 1.00 0.00 C ATOM 159 O LYS A 13 -2.301 4.973 -4.257 1.00 0.00 O ATOM 160 CB LYS A 13 -0.432 4.017 -6.343 1.00 0.00 C ATOM 161 CG LYS A 13 -0.817 2.559 -6.725 1.00 0.00 C ATOM 162 CD LYS A 13 -1.837 1.950 -5.730 1.00 0.00 C ATOM 163 CE LYS A 13 -2.066 0.465 -6.059 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.639 0.324 -7.428 1.00 0.00 N ATOM 0 HA LYS A 13 -2.051 4.817 -7.495 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.414 4.335 -6.953 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.103 4.039 -5.304 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.239 2.547 -7.730 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.081 1.941 -6.748 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.468 2.053 -4.709 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.780 2.493 -5.785 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.124 -0.079 -5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.741 0.023 -5.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.993 -0.645 -7.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.423 0.997 -7.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.902 0.521 -8.135 1.00 0.00 H new ATOM 178 N LYS A 14 -3.877 4.701 -5.812 1.00 0.00 N ATOM 179 CA LYS A 14 -5.002 4.570 -4.832 1.00 0.00 C ATOM 180 C LYS A 14 -4.671 3.837 -3.530 1.00 0.00 C ATOM 181 O LYS A 14 -3.907 2.891 -3.480 1.00 0.00 O ATOM 182 CB LYS A 14 -6.171 3.833 -5.462 1.00 0.00 C ATOM 183 CG LYS A 14 -6.686 4.603 -6.692 1.00 0.00 C ATOM 184 CD LYS A 14 -7.876 3.872 -7.346 1.00 0.00 C ATOM 185 CE LYS A 14 -7.460 2.487 -7.891 1.00 0.00 C ATOM 186 NZ LYS A 14 -6.338 2.628 -8.862 1.00 0.00 N ATOM 0 H LYS A 14 -4.159 4.627 -6.790 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.235 5.603 -4.575 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.862 2.830 -5.755 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.974 3.719 -4.733 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.990 5.607 -6.395 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.881 4.715 -7.418 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.676 3.751 -6.616 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.275 4.479 -8.159 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.158 1.840 -7.067 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.311 2.009 -8.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.247 1.753 -9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.531 3.425 -9.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.452 2.804 -8.346 1.00 0.00 H new ATOM 200 N CYS A 15 -5.305 4.352 -2.518 1.00 0.00 N ATOM 201 CA CYS A 15 -5.159 3.828 -1.128 1.00 0.00 C ATOM 202 C CYS A 15 -6.467 3.945 -0.336 1.00 0.00 C ATOM 203 O CYS A 15 -7.195 4.911 -0.472 1.00 0.00 O ATOM 204 CB CYS A 15 -4.072 4.628 -0.448 1.00 0.00 C ATOM 205 SG CYS A 15 -4.343 6.415 -0.409 1.00 0.00 S ATOM 0 H CYS A 15 -5.943 5.144 -2.598 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.903 2.769 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.966 4.270 0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.127 4.431 -0.954 1.00 0.00 H new ATOM 210 N ARG A 16 -6.715 2.942 0.468 1.00 0.00 N ATOM 211 CA ARG A 16 -7.943 2.895 1.322 1.00 0.00 C ATOM 212 C ARG A 16 -7.500 3.545 2.641 1.00 0.00 C ATOM 213 O ARG A 16 -7.993 4.582 3.039 1.00 0.00 O ATOM 214 CB ARG A 16 -8.356 1.420 1.541 1.00 0.00 C ATOM 215 CG ARG A 16 -8.554 0.721 0.179 1.00 0.00 C ATOM 216 CD ARG A 16 -8.882 -0.760 0.420 1.00 0.00 C ATOM 217 NE ARG A 16 -8.933 -1.441 -0.912 1.00 0.00 N ATOM 218 CZ ARG A 16 -8.669 -2.718 -1.050 1.00 0.00 C ATOM 219 NH1 ARG A 16 -8.350 -3.453 -0.018 1.00 0.00 N ATOM 220 NH2 ARG A 16 -8.736 -3.228 -2.248 1.00 0.00 N ATOM 0 H ARG A 16 -6.102 2.133 0.571 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.802 3.403 0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.591 0.901 2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.278 1.374 2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.361 1.200 -0.376 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.652 0.813 -0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.125 -1.220 1.055 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.836 -0.861 0.937 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.181 -0.895 -1.737 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.304 -3.035 0.911 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.147 -4.445 -0.141 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.987 -2.637 -3.041 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.537 -4.218 -2.393 1.00 0.00 H new ATOM 234 N ARG A 17 -6.561 2.874 3.258 1.00 0.00 N ATOM 235 CA ARG A 17 -5.955 3.304 4.556 1.00 0.00 C ATOM 236 C ARG A 17 -4.529 3.781 4.242 1.00 0.00 C ATOM 237 O ARG A 17 -4.056 3.614 3.134 1.00 0.00 O ATOM 238 CB ARG A 17 -5.903 2.106 5.536 1.00 0.00 C ATOM 239 CG ARG A 17 -5.062 0.962 4.918 1.00 0.00 C ATOM 240 CD ARG A 17 -4.963 -0.236 5.870 1.00 0.00 C ATOM 241 NE ARG A 17 -4.047 -1.241 5.241 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.407 -1.966 4.209 1.00 0.00 C ATOM 243 NH1 ARG A 17 -5.598 -1.844 3.688 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.538 -2.807 3.722 1.00 0.00 N ATOM 0 H ARG A 17 -6.172 2.003 2.896 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.543 4.096 5.020 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.467 2.419 6.485 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.912 1.754 5.749 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.512 0.645 3.977 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.062 1.328 4.686 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.579 0.077 6.841 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.948 -0.671 6.042 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.112 -1.366 5.628 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.262 -1.178 4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.864 -2.414 2.885 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.612 -2.885 4.143 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.784 -3.387 2.920 1.00 0.00 H new ATOM 258 N ASP A 18 -3.884 4.351 5.225 1.00 0.00 N ATOM 259 CA ASP A 18 -2.498 4.860 5.070 1.00 0.00 C ATOM 260 C ASP A 18 -1.538 3.835 4.451 1.00 0.00 C ATOM 261 O ASP A 18 -0.910 4.090 3.441 1.00 0.00 O ATOM 262 CB ASP A 18 -2.029 5.285 6.469 1.00 0.00 C ATOM 263 CG ASP A 18 -2.808 6.500 7.032 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.594 7.091 6.306 1.00 0.00 O ATOM 265 OD2 ASP A 18 -2.560 6.774 8.194 1.00 0.00 O ATOM 0 H ASP A 18 -4.277 4.487 6.156 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.495 5.697 4.372 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.138 4.443 7.153 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.967 5.529 6.431 1.00 0.00 H new ATOM 270 N SER A 19 -1.472 2.699 5.090 1.00 0.00 N ATOM 271 CA SER A 19 -0.583 1.588 4.629 1.00 0.00 C ATOM 272 C SER A 19 -1.111 0.788 3.429 1.00 0.00 C ATOM 273 O SER A 19 -0.550 -0.227 3.061 1.00 0.00 O ATOM 274 CB SER A 19 -0.372 0.680 5.818 1.00 0.00 C ATOM 275 OG SER A 19 -1.665 0.201 6.160 1.00 0.00 O ATOM 0 H SER A 19 -2.008 2.487 5.931 1.00 0.00 H new ATOM 0 HA SER A 19 0.345 2.029 4.264 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.299 -0.142 5.570 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.080 1.220 6.650 1.00 0.00 H new ATOM 0 HG SER A 19 -1.598 -0.401 6.931 1.00 0.00 H new ATOM 281 N ASP A 20 -2.178 1.276 2.857 1.00 0.00 N ATOM 282 CA ASP A 20 -2.798 0.590 1.671 1.00 0.00 C ATOM 283 C ASP A 20 -1.902 0.836 0.449 1.00 0.00 C ATOM 284 O ASP A 20 -2.043 0.205 -0.580 1.00 0.00 O ATOM 285 CB ASP A 20 -4.175 1.172 1.385 1.00 0.00 C ATOM 286 CG ASP A 20 -4.982 0.210 0.494 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.599 -0.666 1.076 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.945 0.399 -0.710 1.00 0.00 O ATOM 0 H ASP A 20 -2.655 2.126 3.158 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.895 -0.475 1.879 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.706 1.345 2.321 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.074 2.139 0.892 1.00 0.00 H new ATOM 293 N CYS A 21 -1.001 1.766 0.634 1.00 0.00 N ATOM 294 CA CYS A 21 -0.038 2.153 -0.425 1.00 0.00 C ATOM 295 C CYS A 21 1.212 1.254 -0.319 1.00 0.00 C ATOM 296 O CYS A 21 1.531 0.819 0.771 1.00 0.00 O ATOM 297 CB CYS A 21 0.365 3.585 -0.216 1.00 0.00 C ATOM 298 SG CYS A 21 1.532 4.110 -1.485 1.00 0.00 S ATOM 0 H CYS A 21 -0.895 2.286 1.505 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.495 2.036 -1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.518 4.224 -0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.815 3.701 0.770 1.00 0.00 H new ATOM 303 N PRO A 22 1.894 0.989 -1.416 1.00 0.00 N ATOM 304 CA PRO A 22 3.221 0.305 -1.371 1.00 0.00 C ATOM 305 C PRO A 22 4.254 1.216 -0.688 1.00 0.00 C ATOM 306 O PRO A 22 4.098 2.422 -0.669 1.00 0.00 O ATOM 307 CB PRO A 22 3.578 -0.006 -2.825 1.00 0.00 C ATOM 308 CG PRO A 22 2.340 0.353 -3.671 1.00 0.00 C ATOM 309 CD PRO A 22 1.485 1.303 -2.823 1.00 0.00 C ATOM 0 HA PRO A 22 3.203 -0.616 -0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.445 0.573 -3.143 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.836 -1.058 -2.944 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.635 0.829 -4.606 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.778 -0.543 -3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.678 2.346 -3.073 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.420 1.130 -2.979 1.00 0.00 H new ATOM 317 N GLY A 23 5.279 0.606 -0.149 1.00 0.00 N ATOM 318 CA GLY A 23 6.349 1.388 0.544 1.00 0.00 C ATOM 319 C GLY A 23 5.907 1.846 1.927 1.00 0.00 C ATOM 320 O GLY A 23 4.950 1.344 2.487 1.00 0.00 O ATOM 0 H GLY A 23 5.422 -0.404 -0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.247 0.776 0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.614 2.256 -0.059 1.00 0.00 H new ATOM 324 N ALA A 24 6.641 2.806 2.428 1.00 0.00 N ATOM 325 CA ALA A 24 6.355 3.385 3.775 1.00 0.00 C ATOM 326 C ALA A 24 5.328 4.520 3.607 1.00 0.00 C ATOM 327 O ALA A 24 5.195 5.391 4.447 1.00 0.00 O ATOM 328 CB ALA A 24 7.679 3.898 4.341 1.00 0.00 C ATOM 0 H ALA A 24 7.442 3.221 1.951 1.00 0.00 H new ATOM 0 HA ALA A 24 5.936 2.650 4.462 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.510 4.330 5.328 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.385 3.071 4.423 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.088 4.660 3.677 1.00 0.00 H new ATOM 334 N CYS A 25 4.631 4.453 2.499 1.00 0.00 N ATOM 335 CA CYS A 25 3.589 5.463 2.153 1.00 0.00 C ATOM 336 C CYS A 25 2.349 5.481 3.032 1.00 0.00 C ATOM 337 O CYS A 25 2.004 4.512 3.682 1.00 0.00 O ATOM 338 CB CYS A 25 3.142 5.233 0.729 1.00 0.00 C ATOM 339 SG CYS A 25 4.362 5.583 -0.555 1.00 0.00 S ATOM 0 H CYS A 25 4.747 3.718 1.802 1.00 0.00 H new ATOM 0 HA CYS A 25 4.076 6.426 2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.830 4.193 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.262 5.848 0.542 1.00 0.00 H new ATOM 0 HG CYS A 25 3.877 5.254 -1.715 1.00 0.00 H new ATOM 344 N ILE A 26 1.729 6.633 2.994 1.00 0.00 N ATOM 345 CA ILE A 26 0.489 6.898 3.761 1.00 0.00 C ATOM 346 C ILE A 26 -0.572 7.096 2.661 1.00 0.00 C ATOM 347 O ILE A 26 -0.289 6.948 1.485 1.00 0.00 O ATOM 348 CB ILE A 26 0.627 8.207 4.570 1.00 0.00 C ATOM 349 CG1 ILE A 26 2.088 8.530 4.995 1.00 0.00 C ATOM 350 CG2 ILE A 26 -0.254 8.170 5.797 1.00 0.00 C ATOM 351 CD1 ILE A 26 2.751 7.407 5.819 1.00 0.00 C ATOM 0 H ILE A 26 2.050 7.426 2.439 1.00 0.00 H new ATOM 0 HA ILE A 26 0.252 6.103 4.467 1.00 0.00 H new ATOM 0 HB ILE A 26 0.307 9.003 3.897 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.685 8.716 4.102 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.093 9.450 5.579 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.142 9.101 6.353 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.294 8.050 5.494 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.038 7.332 6.430 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.768 7.700 6.081 1.00 0.00 H new ATOM 0 HD12 ILE A 26 2.177 7.236 6.729 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.778 6.491 5.230 1.00 0.00 H new ATOM 363 N CYS A 27 -1.764 7.430 3.079 1.00 0.00 N ATOM 364 CA CYS A 27 -2.869 7.658 2.114 1.00 0.00 C ATOM 365 C CYS A 27 -3.258 9.124 2.237 1.00 0.00 C ATOM 366 O CYS A 27 -3.832 9.534 3.228 1.00 0.00 O ATOM 367 CB CYS A 27 -4.036 6.755 2.474 1.00 0.00 C ATOM 368 SG CYS A 27 -5.395 6.720 1.286 1.00 0.00 S ATOM 0 H CYS A 27 -2.018 7.555 4.059 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.573 7.430 1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.661 5.739 2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.430 7.070 3.440 1.00 0.00 H new ATOM 373 N ARG A 28 -2.921 9.871 1.216 1.00 0.00 N ATOM 374 CA ARG A 28 -3.247 11.333 1.215 1.00 0.00 C ATOM 375 C ARG A 28 -4.758 11.587 1.344 1.00 0.00 C ATOM 376 O ARG A 28 -5.564 10.680 1.250 1.00 0.00 O ATOM 377 CB ARG A 28 -2.765 11.980 -0.085 1.00 0.00 C ATOM 378 CG ARG A 28 -1.241 11.844 -0.221 1.00 0.00 C ATOM 379 CD ARG A 28 -0.774 12.550 -1.505 1.00 0.00 C ATOM 380 NE ARG A 28 -1.329 11.819 -2.686 1.00 0.00 N ATOM 381 CZ ARG A 28 -0.935 12.097 -3.903 1.00 0.00 C ATOM 382 NH1 ARG A 28 -0.043 13.026 -4.120 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.456 11.420 -4.887 1.00 0.00 N ATOM 0 H ARG A 28 -2.436 9.534 0.384 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.741 11.770 2.076 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.256 11.508 -0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.045 13.033 -0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.748 12.281 0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.961 10.791 -0.250 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.111 13.586 -1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.315 12.569 -1.551 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.028 11.090 -2.540 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.355 13.544 -3.337 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.256 13.233 -5.073 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.150 10.697 -4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.170 11.613 -5.847 1.00 0.00 H new ATOM 397 N GLY A 29 -5.079 12.838 1.554 1.00 0.00 N ATOM 398 CA GLY A 29 -6.505 13.262 1.705 1.00 0.00 C ATOM 399 C GLY A 29 -7.294 13.081 0.403 1.00 0.00 C ATOM 400 O GLY A 29 -8.510 13.087 0.414 1.00 0.00 O ATOM 0 H GLY A 29 -4.402 13.597 1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.975 12.681 2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.543 14.308 2.011 1.00 0.00 H new ATOM 404 N ASN A 30 -6.574 12.925 -0.681 1.00 0.00 N ATOM 405 CA ASN A 30 -7.221 12.738 -2.018 1.00 0.00 C ATOM 406 C ASN A 30 -7.613 11.272 -2.277 1.00 0.00 C ATOM 407 O ASN A 30 -8.272 10.981 -3.257 1.00 0.00 O ATOM 408 CB ASN A 30 -6.237 13.246 -3.104 1.00 0.00 C ATOM 409 CG ASN A 30 -4.829 12.669 -2.899 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.628 11.475 -2.816 1.00 0.00 O ATOM 411 ND2 ASN A 30 -3.826 13.497 -2.813 1.00 0.00 N ATOM 0 H ASN A 30 -5.554 12.919 -0.697 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.149 13.309 -2.046 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.606 12.967 -4.091 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.193 14.335 -3.077 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.880 13.140 -2.677 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.987 14.502 -2.882 1.00 0.00 H new ATOM 418 N GLY A 31 -7.198 10.399 -1.393 1.00 0.00 N ATOM 419 CA GLY A 31 -7.518 8.942 -1.530 1.00 0.00 C ATOM 420 C GLY A 31 -6.473 8.186 -2.361 1.00 0.00 C ATOM 421 O GLY A 31 -6.756 7.130 -2.890 1.00 0.00 O ATOM 0 H GLY A 31 -6.643 10.636 -0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.583 8.493 -0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.497 8.831 -1.995 1.00 0.00 H new ATOM 425 N TYR A 32 -5.297 8.756 -2.444 1.00 0.00 N ATOM 426 CA TYR A 32 -4.181 8.128 -3.221 1.00 0.00 C ATOM 427 C TYR A 32 -2.890 8.212 -2.400 1.00 0.00 C ATOM 428 O TYR A 32 -2.749 9.050 -1.531 1.00 0.00 O ATOM 429 CB TYR A 32 -3.953 8.866 -4.546 1.00 0.00 C ATOM 430 CG TYR A 32 -5.209 8.868 -5.433 1.00 0.00 C ATOM 431 CD1 TYR A 32 -6.180 9.837 -5.276 1.00 0.00 C ATOM 432 CD2 TYR A 32 -5.383 7.904 -6.406 1.00 0.00 C ATOM 433 CE1 TYR A 32 -7.302 9.845 -6.077 1.00 0.00 C ATOM 434 CE2 TYR A 32 -6.505 7.913 -7.208 1.00 0.00 C ATOM 435 CZ TYR A 32 -7.472 8.883 -7.047 1.00 0.00 C ATOM 436 OH TYR A 32 -8.595 8.890 -7.849 1.00 0.00 O ATOM 0 H TYR A 32 -5.058 9.643 -2.000 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.448 7.092 -3.428 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.654 9.894 -4.341 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.130 8.396 -5.085 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.059 10.597 -4.518 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.635 7.137 -6.540 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.052 10.610 -5.943 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.627 7.155 -7.968 1.00 0.00 H new ATOM 0 HH TYR A 32 -8.551 8.141 -8.479 1.00 0.00 H new ATOM 446 N CYS A 33 -1.995 7.319 -2.727 1.00 0.00 N ATOM 447 CA CYS A 33 -0.655 7.220 -2.051 1.00 0.00 C ATOM 448 C CYS A 33 0.077 8.558 -1.837 1.00 0.00 C ATOM 449 O CYS A 33 -0.058 9.463 -2.637 1.00 0.00 O ATOM 450 CB CYS A 33 0.286 6.339 -2.879 1.00 0.00 C ATOM 451 SG CYS A 33 0.208 4.542 -2.938 1.00 0.00 S ATOM 0 H CYS A 33 -2.138 6.626 -3.462 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.884 6.805 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.190 6.680 -3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.296 6.587 -2.554 1.00 0.00 H new ATOM 456 N GLY A 34 0.833 8.625 -0.764 1.00 0.00 N ATOM 457 CA GLY A 34 1.605 9.871 -0.450 1.00 0.00 C ATOM 458 C GLY A 34 1.766 10.175 1.038 1.00 0.00 C ATOM 459 O GLY A 34 1.491 9.345 1.880 1.00 0.00 O ATOM 0 H GLY A 34 0.948 7.867 -0.091 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.595 9.789 -0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.109 10.717 -0.926 1.00 0.00 H new