USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 203 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 2 THR OG1 : rot -22:sc= 0.79 USER MOD Single : A 13 HIS : no HD1:sc=-0.00686 X(o=-0.0069,f=-0.084) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -2.19! C(o=-2.2!,f=-3.6!) USER MOD Single : A 25 ASN : amide:sc= -7.62! C(o=-7.6!,f=-12!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -5.43! C(o=-5.4!,f=-12!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.73! C(o=-1.7!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 2.869 1.930 -5.316 1.00 1.00 N ATOM 14 CA THR A 2 3.538 3.155 -4.804 1.00 1.00 C ATOM 15 C THR A 2 2.537 4.296 -4.650 1.00 1.00 C ATOM 16 O THR A 2 1.824 4.627 -5.576 1.00 1.00 O ATOM 17 CB THR A 2 4.607 3.580 -5.814 1.00 1.00 C ATOM 18 OG1 THR A 2 4.072 3.252 -7.083 1.00 1.00 O ATOM 19 CG2 THR A 2 5.860 2.705 -5.687 1.00 1.00 C ATOM 0 HA THR A 2 3.978 2.938 -3.830 1.00 1.00 H new ATOM 0 HB THR A 2 4.859 4.630 -5.664 1.00 1.00 H new ATOM 0 HG1 THR A 2 3.382 2.564 -6.979 1.00 1.00 H new ATOM 0 HG21 THR A 2 6.604 3.027 -6.415 1.00 1.00 H new ATOM 0 HG22 THR A 2 6.271 2.801 -4.682 1.00 1.00 H new ATOM 0 HG23 THR A 2 5.597 1.664 -5.873 1.00 1.00 H new ATOM 27 N CYS A 3 2.503 4.875 -3.481 1.00 1.00 N ATOM 28 CA CYS A 3 1.555 5.994 -3.252 1.00 1.00 C ATOM 29 C CYS A 3 1.908 7.193 -4.129 1.00 1.00 C ATOM 30 O CYS A 3 2.943 7.804 -3.956 1.00 1.00 O ATOM 31 CB CYS A 3 1.656 6.415 -1.780 1.00 1.00 C ATOM 32 SG CYS A 3 0.655 5.497 -0.585 1.00 1.00 S ATOM 0 H CYS A 3 3.086 4.622 -2.683 1.00 1.00 H new ATOM 0 HA CYS A 3 0.546 5.664 -3.501 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.700 6.336 -1.477 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.383 7.468 -1.711 1.00 1.00 H new ATOM 160 N HIS A 13 -3.534 4.550 2.220 1.00 1.00 N ATOM 161 CA HIS A 13 -3.732 3.335 3.066 1.00 1.00 C ATOM 162 C HIS A 13 -4.582 2.272 2.369 1.00 1.00 C ATOM 163 O HIS A 13 -4.070 1.262 1.947 1.00 1.00 O ATOM 164 CB HIS A 13 -4.429 3.748 4.372 1.00 1.00 C ATOM 165 CG HIS A 13 -3.421 3.659 5.521 1.00 1.00 C ATOM 166 ND1 HIS A 13 -2.292 4.220 5.536 1.00 1.00 N ATOM 167 CD2 HIS A 13 -3.502 2.981 6.725 1.00 1.00 C ATOM 168 CE1 HIS A 13 -1.668 3.962 6.617 1.00 1.00 C ATOM 169 NE2 HIS A 13 -2.368 3.179 7.429 1.00 1.00 N ATOM 0 HA HIS A 13 -2.751 2.902 3.259 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.816 4.763 4.288 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -5.281 3.097 4.567 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -4.342 2.386 7.050 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -0.682 4.338 6.846 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -2.114 2.819 8.349 1.00 1.00 H new ATOM 178 N SER A 14 -5.863 2.521 2.289 1.00 1.00 N ATOM 179 CA SER A 14 -6.793 1.548 1.632 1.00 1.00 C ATOM 180 C SER A 14 -6.130 0.748 0.510 1.00 1.00 C ATOM 181 O SER A 14 -5.818 -0.411 0.690 1.00 1.00 O ATOM 182 CB SER A 14 -7.969 2.335 1.036 1.00 1.00 C ATOM 183 OG SER A 14 -8.793 1.338 0.449 1.00 1.00 O ATOM 0 H SER A 14 -6.310 3.362 2.653 1.00 1.00 H new ATOM 0 HA SER A 14 -7.114 0.837 2.393 1.00 1.00 H new ATOM 0 HB2 SER A 14 -8.505 2.893 1.804 1.00 1.00 H new ATOM 0 HB3 SER A 14 -7.629 3.058 0.295 1.00 1.00 H new ATOM 0 HG SER A 14 -9.578 1.760 0.042 1.00 1.00 H new ATOM 189 N ALA A 15 -5.941 1.370 -0.629 1.00 1.00 N ATOM 190 CA ALA A 15 -5.301 0.641 -1.765 1.00 1.00 C ATOM 191 C ALA A 15 -4.165 -0.232 -1.274 1.00 1.00 C ATOM 192 O ALA A 15 -4.180 -1.434 -1.441 1.00 1.00 O ATOM 193 CB ALA A 15 -4.720 1.658 -2.752 1.00 1.00 C ATOM 0 H ALA A 15 -6.199 2.338 -0.819 1.00 1.00 H new ATOM 0 HA ALA A 15 -6.059 0.019 -2.241 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -4.251 1.131 -3.583 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -5.519 2.295 -3.130 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.975 2.272 -2.246 1.00 1.00 H new ATOM 199 N CYS A 16 -3.195 0.387 -0.674 1.00 1.00 N ATOM 200 CA CYS A 16 -2.054 -0.397 -0.171 1.00 1.00 C ATOM 201 C CYS A 16 -2.536 -1.576 0.665 1.00 1.00 C ATOM 202 O CYS A 16 -2.065 -2.678 0.502 1.00 1.00 O ATOM 203 CB CYS A 16 -1.183 0.507 0.710 1.00 1.00 C ATOM 204 SG CYS A 16 0.473 -0.091 1.135 1.00 1.00 S ATOM 0 H CYS A 16 -3.146 1.393 -0.513 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.485 -0.775 -1.021 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.075 1.467 0.205 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.723 0.694 1.639 1.00 1.00 H new ATOM 209 N ALA A 17 -3.488 -1.326 1.529 1.00 1.00 N ATOM 210 CA ALA A 17 -4.011 -2.420 2.385 1.00 1.00 C ATOM 211 C ALA A 17 -4.935 -3.339 1.597 1.00 1.00 C ATOM 212 O ALA A 17 -5.231 -4.437 2.024 1.00 1.00 O ATOM 213 CB ALA A 17 -4.802 -1.792 3.536 1.00 1.00 C ATOM 0 H ALA A 17 -3.920 -0.414 1.674 1.00 1.00 H new ATOM 0 HA ALA A 17 -3.174 -3.011 2.757 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -5.196 -2.579 4.179 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -4.146 -1.144 4.117 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -5.628 -1.206 3.133 1.00 1.00 H new ATOM 219 N ALA A 18 -5.376 -2.878 0.462 1.00 1.00 N ATOM 220 CA ALA A 18 -6.276 -3.723 -0.352 1.00 1.00 C ATOM 221 C ALA A 18 -5.487 -4.851 -0.976 1.00 1.00 C ATOM 222 O ALA A 18 -5.745 -6.012 -0.718 1.00 1.00 O ATOM 223 CB ALA A 18 -6.884 -2.859 -1.465 1.00 1.00 C ATOM 0 H ALA A 18 -5.153 -1.963 0.070 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.063 -4.139 0.278 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.551 -3.468 -2.075 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.447 -2.038 -1.022 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.087 -2.457 -2.090 1.00 1.00 H new ATOM 229 N HIS A 19 -4.539 -4.497 -1.788 1.00 1.00 N ATOM 230 CA HIS A 19 -3.727 -5.544 -2.421 1.00 1.00 C ATOM 231 C HIS A 19 -3.091 -6.398 -1.342 1.00 1.00 C ATOM 232 O HIS A 19 -3.046 -7.601 -1.456 1.00 1.00 O ATOM 233 CB HIS A 19 -2.628 -4.884 -3.262 1.00 1.00 C ATOM 234 CG HIS A 19 -1.308 -4.959 -2.507 1.00 1.00 C ATOM 235 ND1 HIS A 19 -0.588 -5.989 -2.397 1.00 1.00 N ATOM 236 CD2 HIS A 19 -0.647 -3.977 -1.809 1.00 1.00 C ATOM 237 CE1 HIS A 19 0.454 -5.742 -1.704 1.00 1.00 C ATOM 238 NE2 HIS A 19 0.495 -4.482 -1.288 1.00 1.00 N ATOM 0 H HIS A 19 -4.298 -3.537 -2.035 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.354 -6.167 -3.059 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -2.539 -5.387 -4.225 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -2.885 -3.845 -3.467 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -0.987 -2.958 -1.694 1.00 1.00 H new ATOM 0 HE1 HIS A 19 1.216 -6.474 -1.481 1.00 1.00 H new ATOM 0 HE2 HIS A 19 1.204 -4.015 -0.722 1.00 1.00 H new ATOM 247 N CYS A 20 -2.628 -5.752 -0.292 1.00 1.00 N ATOM 248 CA CYS A 20 -1.995 -6.511 0.815 1.00 1.00 C ATOM 249 C CYS A 20 -2.928 -7.628 1.236 1.00 1.00 C ATOM 250 O CYS A 20 -2.571 -8.790 1.227 1.00 1.00 O ATOM 251 CB CYS A 20 -1.790 -5.564 2.005 1.00 1.00 C ATOM 252 SG CYS A 20 -0.478 -5.956 3.186 1.00 1.00 S ATOM 0 H CYS A 20 -2.665 -4.741 -0.164 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.039 -6.923 0.492 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -1.596 -4.567 1.609 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -2.729 -5.511 2.555 1.00 1.00 H new ATOM 257 N LEU A 21 -4.137 -7.258 1.535 1.00 1.00 N ATOM 258 CA LEU A 21 -5.111 -8.283 1.962 1.00 1.00 C ATOM 259 C LEU A 21 -5.122 -9.406 0.951 1.00 1.00 C ATOM 260 O LEU A 21 -4.850 -10.545 1.279 1.00 1.00 O ATOM 261 CB LEU A 21 -6.508 -7.647 2.006 1.00 1.00 C ATOM 262 CG LEU A 21 -6.867 -7.298 3.451 1.00 1.00 C ATOM 263 CD1 LEU A 21 -7.919 -6.186 3.448 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.440 -8.538 4.143 1.00 1.00 C ATOM 0 H LEU A 21 -4.487 -6.301 1.502 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.839 -8.669 2.944 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.530 -6.749 1.388 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.245 -8.336 1.594 1.00 1.00 H new ATOM 0 HG LEU A 21 -5.977 -6.963 3.984 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.181 -5.930 4.475 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.517 -5.306 2.946 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.809 -6.529 2.921 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.697 -8.293 5.174 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.334 -8.869 3.615 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.697 -9.336 4.134 1.00 1.00 H new ATOM 276 N LEU A 22 -5.406 -9.034 -0.270 1.00 1.00 N ATOM 277 CA LEU A 22 -5.458 -10.032 -1.375 1.00 1.00 C ATOM 278 C LEU A 22 -4.139 -10.790 -1.494 1.00 1.00 C ATOM 279 O LEU A 22 -4.103 -11.906 -1.976 1.00 1.00 O ATOM 280 CB LEU A 22 -5.699 -9.267 -2.692 1.00 1.00 C ATOM 281 CG LEU A 22 -7.125 -9.518 -3.205 1.00 1.00 C ATOM 282 CD1 LEU A 22 -7.539 -8.356 -4.111 1.00 1.00 C ATOM 283 CD2 LEU A 22 -7.142 -10.818 -4.015 1.00 1.00 C ATOM 0 H LEU A 22 -5.605 -8.073 -0.549 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.254 -10.749 -1.171 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -5.546 -8.200 -2.533 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -4.975 -9.585 -3.442 1.00 1.00 H new ATOM 0 HG LEU A 22 -7.815 -9.597 -2.365 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -8.550 -8.525 -4.480 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -7.510 -7.425 -3.545 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -6.851 -8.289 -4.954 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -8.151 -11.004 -4.383 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -6.458 -10.730 -4.859 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -6.829 -11.647 -3.380 1.00 1.00 H new ATOM 295 N ARG A 23 -3.077 -10.171 -1.061 1.00 1.00 N ATOM 296 CA ARG A 23 -1.774 -10.821 -1.134 1.00 1.00 C ATOM 297 C ARG A 23 -1.652 -11.837 -0.008 1.00 1.00 C ATOM 298 O ARG A 23 -0.776 -12.678 -0.005 1.00 1.00 O ATOM 299 CB ARG A 23 -0.753 -9.717 -0.927 1.00 1.00 C ATOM 300 CG ARG A 23 0.096 -9.528 -2.182 1.00 1.00 C ATOM 301 CD ARG A 23 0.874 -10.816 -2.467 1.00 1.00 C ATOM 302 NE ARG A 23 2.329 -10.509 -2.452 1.00 1.00 N ATOM 303 CZ ARG A 23 2.873 -9.944 -3.492 1.00 1.00 C ATOM 304 NH1 ARG A 23 3.160 -10.679 -4.527 1.00 1.00 N ATOM 305 NH2 ARG A 23 3.109 -8.661 -3.462 1.00 1.00 N ATOM 0 H ARG A 23 -3.073 -9.234 -0.659 1.00 1.00 H new ATOM 0 HA ARG A 23 -1.630 -11.338 -2.082 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.262 -8.785 -0.682 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.111 -9.962 -0.081 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -0.540 -9.279 -3.031 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.786 -8.695 -2.046 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.640 -11.572 -1.718 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.584 -11.226 -3.435 1.00 1.00 H new ATOM 0 HE ARG A 23 2.895 -10.739 -1.635 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.959 -11.679 -4.514 1.00 1.00 H new ATOM 0 HH12 ARG A 23 3.586 -10.255 -5.351 1.00 1.00 H new ATOM 0 HH21 ARG A 23 2.868 -8.117 -2.633 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.534 -8.202 -4.267 1.00 1.00 H new ATOM 319 N GLY A 24 -2.547 -11.718 0.936 1.00 1.00 N ATOM 320 CA GLY A 24 -2.542 -12.649 2.098 1.00 1.00 C ATOM 321 C GLY A 24 -1.954 -11.943 3.315 1.00 1.00 C ATOM 322 O GLY A 24 -1.185 -12.524 4.055 1.00 1.00 O ATOM 0 H GLY A 24 -3.284 -11.013 0.951 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.557 -12.983 2.314 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -1.957 -13.538 1.862 1.00 1.00 H new ATOM 326 N ASN A 25 -2.339 -10.699 3.505 1.00 1.00 N ATOM 327 CA ASN A 25 -1.811 -9.936 4.658 1.00 1.00 C ATOM 328 C ASN A 25 -2.905 -9.552 5.646 1.00 1.00 C ATOM 329 O ASN A 25 -4.010 -10.052 5.590 1.00 1.00 O ATOM 330 CB ASN A 25 -1.267 -8.653 4.102 1.00 1.00 C ATOM 331 CG ASN A 25 0.153 -8.487 4.562 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.438 -7.884 5.571 1.00 1.00 O ATOM 333 ND2 ASN A 25 1.077 -9.017 3.839 1.00 1.00 N ATOM 0 H ASN A 25 -2.993 -10.192 2.908 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.074 -10.549 5.177 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.311 -8.665 3.013 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.872 -7.811 4.436 1.00 1.00 H new ATOM 0 HD21 ASN A 25 2.055 -8.929 4.116 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.831 -9.525 2.989 1.00 1.00 H new ATOM 340 N ARG A 26 -2.554 -8.655 6.533 1.00 1.00 N ATOM 341 CA ARG A 26 -3.521 -8.179 7.542 1.00 1.00 C ATOM 342 C ARG A 26 -3.775 -6.698 7.306 1.00 1.00 C ATOM 343 O ARG A 26 -4.656 -6.109 7.896 1.00 1.00 O ATOM 344 CB ARG A 26 -2.903 -8.342 8.933 1.00 1.00 C ATOM 345 CG ARG A 26 -4.021 -8.325 9.986 1.00 1.00 C ATOM 346 CD ARG A 26 -4.545 -9.749 10.214 1.00 1.00 C ATOM 347 NE ARG A 26 -6.025 -9.700 10.376 1.00 1.00 N ATOM 348 CZ ARG A 26 -6.783 -10.203 9.440 1.00 1.00 C ATOM 349 NH1 ARG A 26 -6.673 -11.473 9.155 1.00 1.00 N ATOM 350 NH2 ARG A 26 -7.621 -9.417 8.816 1.00 1.00 N ATOM 0 H ARG A 26 -1.627 -8.234 6.594 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.449 -8.746 7.469 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.347 -9.278 8.990 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -2.193 -7.538 9.125 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -3.645 -7.912 10.922 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -4.833 -7.678 9.656 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -4.279 -10.388 9.372 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -4.083 -10.183 11.101 1.00 1.00 H new ATOM 0 HE ARG A 26 -6.440 -9.279 11.207 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -6.004 -12.053 9.661 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -7.257 -11.885 8.427 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -7.674 -8.429 9.063 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -8.222 -9.792 8.082 1.00 1.00 H new ATOM 364 N GLY A 27 -2.978 -6.125 6.436 1.00 1.00 N ATOM 365 CA GLY A 27 -3.141 -4.674 6.134 1.00 1.00 C ATOM 366 C GLY A 27 -1.849 -4.114 5.540 1.00 1.00 C ATOM 367 O GLY A 27 -0.826 -4.768 5.567 1.00 1.00 O ATOM 0 H GLY A 27 -2.230 -6.597 5.928 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.964 -4.530 5.434 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.397 -4.132 7.044 1.00 1.00 H new ATOM 371 N GLY A 28 -1.920 -2.908 5.027 1.00 1.00 N ATOM 372 CA GLY A 28 -0.699 -2.293 4.418 1.00 1.00 C ATOM 373 C GLY A 28 -0.431 -0.895 4.986 1.00 1.00 C ATOM 374 O GLY A 28 -1.273 -0.304 5.631 1.00 1.00 O ATOM 0 H GLY A 28 -2.760 -2.330 5.004 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.163 -2.934 4.603 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.823 -2.230 3.337 1.00 1.00 H new ATOM 378 N TYR A 29 0.751 -0.402 4.719 1.00 1.00 N ATOM 379 CA TYR A 29 1.128 0.946 5.218 1.00 1.00 C ATOM 380 C TYR A 29 2.120 1.599 4.255 1.00 1.00 C ATOM 381 O TYR A 29 3.157 1.036 3.951 1.00 1.00 O ATOM 382 CB TYR A 29 1.789 0.773 6.596 1.00 1.00 C ATOM 383 CG TYR A 29 2.883 1.827 6.791 1.00 1.00 C ATOM 384 CD1 TYR A 29 2.592 3.171 6.680 1.00 1.00 C ATOM 385 CD2 TYR A 29 4.177 1.447 7.098 1.00 1.00 C ATOM 386 CE1 TYR A 29 3.577 4.122 6.872 1.00 1.00 C ATOM 387 CE2 TYR A 29 5.159 2.397 7.289 1.00 1.00 C ATOM 388 CZ TYR A 29 4.866 3.740 7.179 1.00 1.00 C ATOM 389 OH TYR A 29 5.850 4.689 7.370 1.00 1.00 O ATOM 0 H TYR A 29 1.470 -0.879 4.175 1.00 1.00 H new ATOM 0 HA TYR A 29 0.245 1.580 5.293 1.00 1.00 H new ATOM 0 HB2 TYR A 29 1.039 0.866 7.382 1.00 1.00 H new ATOM 0 HB3 TYR A 29 2.217 -0.226 6.680 1.00 1.00 H new ATOM 0 HD1 TYR A 29 1.586 3.483 6.441 1.00 1.00 H new ATOM 0 HD2 TYR A 29 4.420 0.399 7.189 1.00 1.00 H new ATOM 0 HE1 TYR A 29 3.335 5.171 6.781 1.00 1.00 H new ATOM 0 HE2 TYR A 29 6.166 2.086 7.527 1.00 1.00 H new ATOM 0 HH TYR A 29 6.697 4.244 7.580 1.00 1.00 H new ATOM 399 N CYS A 30 1.787 2.773 3.790 1.00 1.00 N ATOM 400 CA CYS A 30 2.701 3.466 2.842 1.00 1.00 C ATOM 401 C CYS A 30 3.755 4.281 3.572 1.00 1.00 C ATOM 402 O CYS A 30 3.445 5.074 4.437 1.00 1.00 O ATOM 403 CB CYS A 30 1.872 4.406 1.960 1.00 1.00 C ATOM 404 SG CYS A 30 1.925 4.122 0.172 1.00 1.00 S ATOM 0 H CYS A 30 0.931 3.276 4.023 1.00 1.00 H new ATOM 0 HA CYS A 30 3.210 2.711 2.244 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.833 4.342 2.282 1.00 1.00 H new ATOM 0 HB3 CYS A 30 2.203 5.427 2.150 1.00 1.00 H new ATOM 409 N ASN A 31 4.989 4.075 3.197 1.00 1.00 N ATOM 410 CA ASN A 31 6.090 4.823 3.848 1.00 1.00 C ATOM 411 C ASN A 31 6.490 6.039 3.026 1.00 1.00 C ATOM 412 O ASN A 31 6.411 6.027 1.803 1.00 1.00 O ATOM 413 CB ASN A 31 7.305 3.898 3.966 1.00 1.00 C ATOM 414 CG ASN A 31 7.254 2.857 2.848 1.00 1.00 C ATOM 415 OD1 ASN A 31 6.813 3.133 1.750 1.00 1.00 O ATOM 416 ND2 ASN A 31 7.696 1.650 3.080 1.00 1.00 N ATOM 0 H ASN A 31 5.277 3.421 2.469 1.00 1.00 H new ATOM 0 HA ASN A 31 5.750 5.159 4.828 1.00 1.00 H new ATOM 0 HB2 ASN A 31 8.226 4.477 3.898 1.00 1.00 H new ATOM 0 HB3 ASN A 31 7.309 3.405 4.938 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.670 0.947 2.342 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.068 1.411 3.999 1.00 1.00 H new ATOM 423 N GLY A 32 6.928 7.053 3.721 1.00 1.00 N ATOM 424 CA GLY A 32 7.350 8.306 3.030 1.00 1.00 C ATOM 425 C GLY A 32 8.256 7.979 1.853 1.00 1.00 C ATOM 426 O GLY A 32 8.464 8.795 0.977 1.00 1.00 O ATOM 0 H GLY A 32 7.012 7.069 4.737 1.00 1.00 H new ATOM 0 HA2 GLY A 32 6.472 8.851 2.682 1.00 1.00 H new ATOM 0 HA3 GLY A 32 7.873 8.957 3.730 1.00 1.00 H new ATOM 430 N LYS A 33 8.779 6.786 1.854 1.00 1.00 N ATOM 431 CA LYS A 33 9.666 6.389 0.751 1.00 1.00 C ATOM 432 C LYS A 33 8.867 6.329 -0.543 1.00 1.00 C ATOM 433 O LYS A 33 9.394 6.011 -1.590 1.00 1.00 O ATOM 434 CB LYS A 33 10.207 4.992 1.069 1.00 1.00 C ATOM 435 CG LYS A 33 11.557 4.794 0.376 1.00 1.00 C ATOM 436 CD LYS A 33 12.674 5.129 1.366 1.00 1.00 C ATOM 437 CE LYS A 33 13.960 5.427 0.594 1.00 1.00 C ATOM 438 NZ LYS A 33 15.150 5.249 1.475 1.00 1.00 N ATOM 0 H LYS A 33 8.626 6.078 2.572 1.00 1.00 H new ATOM 0 HA LYS A 33 10.480 7.105 0.638 1.00 1.00 H new ATOM 0 HB2 LYS A 33 10.319 4.871 2.146 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.500 4.233 0.735 1.00 1.00 H new ATOM 0 HG2 LYS A 33 11.656 3.765 0.030 1.00 1.00 H new ATOM 0 HG3 LYS A 33 11.627 5.435 -0.503 1.00 1.00 H new ATOM 0 HD2 LYS A 33 12.392 5.990 1.972 1.00 1.00 H new ATOM 0 HD3 LYS A 33 12.832 4.295 2.050 1.00 1.00 H new ATOM 0 HE2 LYS A 33 14.036 4.764 -0.268 1.00 1.00 H new ATOM 0 HE3 LYS A 33 13.933 6.447 0.211 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 16.015 5.455 0.936 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 15.083 5.899 2.284 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 15.183 4.269 1.820 1.00 1.00 H new ATOM 452 N ALA A 34 7.605 6.649 -0.440 1.00 1.00 N ATOM 453 CA ALA A 34 6.743 6.620 -1.639 1.00 1.00 C ATOM 454 C ALA A 34 6.502 5.182 -2.067 1.00 1.00 C ATOM 455 O ALA A 34 6.380 4.895 -3.243 1.00 1.00 O ATOM 456 CB ALA A 34 7.458 7.362 -2.777 1.00 1.00 C ATOM 0 H ALA A 34 7.141 6.928 0.425 1.00 1.00 H new ATOM 0 HA ALA A 34 5.788 7.095 -1.413 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.833 7.349 -3.670 1.00 1.00 H new ATOM 0 HB2 ALA A 34 7.643 8.394 -2.479 1.00 1.00 H new ATOM 0 HB3 ALA A 34 8.407 6.871 -2.992 1.00 1.00 H new ATOM 462 N VAL A 35 6.439 4.301 -1.094 1.00 1.00 N ATOM 463 CA VAL A 35 6.209 2.864 -1.422 1.00 1.00 C ATOM 464 C VAL A 35 5.122 2.261 -0.543 1.00 1.00 C ATOM 465 O VAL A 35 4.821 2.774 0.517 1.00 1.00 O ATOM 466 CB VAL A 35 7.513 2.096 -1.184 1.00 1.00 C ATOM 467 CG1 VAL A 35 7.327 0.632 -1.591 1.00 1.00 C ATOM 468 CG2 VAL A 35 8.623 2.715 -2.032 1.00 1.00 C ATOM 0 H VAL A 35 6.536 4.515 -0.101 1.00 1.00 H new ATOM 0 HA VAL A 35 5.891 2.792 -2.462 1.00 1.00 H new ATOM 0 HB VAL A 35 7.779 2.150 -0.128 1.00 1.00 H new ATOM 0 HG11 VAL A 35 8.255 0.086 -1.421 1.00 1.00 H new ATOM 0 HG12 VAL A 35 6.530 0.187 -0.995 1.00 1.00 H new ATOM 0 HG13 VAL A 35 7.063 0.579 -2.647 1.00 1.00 H new ATOM 0 HG21 VAL A 35 9.553 2.172 -1.866 1.00 1.00 H new ATOM 0 HG22 VAL A 35 8.351 2.656 -3.086 1.00 1.00 H new ATOM 0 HG23 VAL A 35 8.757 3.759 -1.750 1.00 1.00 H new ATOM 478 N CYS A 36 4.562 1.176 -1.007 1.00 1.00 N ATOM 479 CA CYS A 36 3.488 0.512 -0.227 1.00 1.00 C ATOM 480 C CYS A 36 4.006 -0.724 0.494 1.00 1.00 C ATOM 481 O CYS A 36 4.009 -1.808 -0.055 1.00 1.00 O ATOM 482 CB CYS A 36 2.390 0.073 -1.196 1.00 1.00 C ATOM 483 SG CYS A 36 1.113 -1.025 -0.541 1.00 1.00 S ATOM 0 H CYS A 36 4.803 0.725 -1.890 1.00 1.00 H new ATOM 0 HA CYS A 36 3.114 1.217 0.515 1.00 1.00 H new ATOM 0 HB2 CYS A 36 1.902 0.967 -1.584 1.00 1.00 H new ATOM 0 HB3 CYS A 36 2.863 -0.424 -2.043 1.00 1.00 H new ATOM 488 N VAL A 37 4.436 -0.549 1.712 1.00 1.00 N ATOM 489 CA VAL A 37 4.944 -1.716 2.470 1.00 1.00 C ATOM 490 C VAL A 37 3.780 -2.424 3.146 1.00 1.00 C ATOM 491 O VAL A 37 3.093 -1.846 3.967 1.00 1.00 O ATOM 492 CB VAL A 37 5.939 -1.217 3.539 1.00 1.00 C ATOM 493 CG1 VAL A 37 5.888 -2.130 4.773 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.352 -1.253 2.954 1.00 1.00 C ATOM 0 H VAL A 37 4.456 0.342 2.207 1.00 1.00 H new ATOM 0 HA VAL A 37 5.444 -2.412 1.796 1.00 1.00 H new ATOM 0 HB VAL A 37 5.674 -0.201 3.832 1.00 1.00 H new ATOM 0 HG11 VAL A 37 6.594 -1.770 5.522 1.00 1.00 H new ATOM 0 HG12 VAL A 37 4.881 -2.122 5.190 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.153 -3.147 4.484 1.00 1.00 H new ATOM 0 HG21 VAL A 37 8.064 -0.902 3.701 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.601 -2.275 2.667 1.00 1.00 H new ATOM 0 HG23 VAL A 37 7.399 -0.608 2.077 1.00 1.00 H new ATOM 504 N CYS A 38 3.567 -3.655 2.780 1.00 1.00 N ATOM 505 CA CYS A 38 2.449 -4.404 3.389 1.00 1.00 C ATOM 506 C CYS A 38 2.511 -4.350 4.913 1.00 1.00 C ATOM 507 O CYS A 38 3.312 -3.634 5.483 1.00 1.00 O ATOM 508 CB CYS A 38 2.530 -5.857 2.937 1.00 1.00 C ATOM 509 SG CYS A 38 1.097 -6.532 2.058 1.00 1.00 S ATOM 0 H CYS A 38 4.117 -4.167 2.090 1.00 1.00 H new ATOM 0 HA CYS A 38 1.511 -3.951 3.070 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.402 -5.962 2.292 1.00 1.00 H new ATOM 0 HB3 CYS A 38 2.708 -6.475 3.817 1.00 1.00 H new ATOM 514 N ARG A 39 1.671 -5.120 5.540 1.00 1.00 N ATOM 515 CA ARG A 39 1.645 -5.138 7.024 1.00 1.00 C ATOM 516 C ARG A 39 0.724 -6.241 7.531 1.00 1.00 C ATOM 517 O ARG A 39 -0.487 -6.122 7.469 1.00 1.00 O ATOM 518 CB ARG A 39 1.113 -3.783 7.521 1.00 1.00 C ATOM 519 CG ARG A 39 1.714 -3.476 8.893 1.00 1.00 C ATOM 520 CD ARG A 39 0.752 -2.575 9.673 1.00 1.00 C ATOM 521 NE ARG A 39 1.539 -1.724 10.607 1.00 1.00 N ATOM 522 CZ ARG A 39 1.141 -0.504 10.852 1.00 1.00 C ATOM 523 NH1 ARG A 39 0.848 0.276 9.848 1.00 1.00 N ATOM 524 NH2 ARG A 39 1.044 -0.111 12.092 1.00 1.00 N ATOM 0 H ARG A 39 0.999 -5.739 5.087 1.00 1.00 H new ATOM 0 HA ARG A 39 2.653 -5.321 7.396 1.00 1.00 H new ATOM 0 HB2 ARG A 39 1.373 -2.996 6.813 1.00 1.00 H new ATOM 0 HB3 ARG A 39 0.025 -3.808 7.585 1.00 1.00 H new ATOM 0 HG2 ARG A 39 1.890 -4.401 9.442 1.00 1.00 H new ATOM 0 HG3 ARG A 39 2.680 -2.984 8.779 1.00 1.00 H new ATOM 0 HD2 ARG A 39 0.179 -1.951 8.987 1.00 1.00 H new ATOM 0 HD3 ARG A 39 0.035 -3.180 10.228 1.00 1.00 H new ATOM 0 HE ARG A 39 2.381 -2.090 11.051 1.00 1.00 H new ATOM 0 HH11 ARG A 39 0.931 -0.070 8.892 1.00 1.00 H new ATOM 0 HH12 ARG A 39 0.535 1.232 10.019 1.00 1.00 H new ATOM 0 HH21 ARG A 39 1.277 -0.752 12.850 1.00 1.00 H new ATOM 0 HH22 ARG A 39 0.735 0.838 12.304 1.00 1.00 H new ATOM 538 N ASN A 40 1.305 -7.310 8.008 1.00 1.00 N ATOM 539 CA ASN A 40 0.471 -8.415 8.515 1.00 1.00 C ATOM 540 C ASN A 40 0.124 -8.215 9.988 1.00 1.00 C ATOM 541 O ASN A 40 0.328 -7.102 10.447 1.00 1.00 O ATOM 542 CB ASN A 40 1.251 -9.727 8.362 1.00 1.00 C ATOM 543 CG ASN A 40 2.541 -9.649 9.152 1.00 1.00 C ATOM 544 OD1 ASN A 40 2.637 -8.979 10.160 1.00 1.00 O ATOM 545 ND2 ASN A 40 3.563 -10.323 8.720 1.00 1.00 N ATOM 546 OXT ASN A 40 -0.333 -9.183 10.571 1.00 1.00 O ATOM 0 H ASN A 40 2.313 -7.457 8.064 1.00 1.00 H new ATOM 0 HA ASN A 40 -0.457 -8.443 7.944 1.00 1.00 H new ATOM 0 HB2 ASN A 40 0.647 -10.563 8.715 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.468 -9.912 7.310 1.00 1.00 H new ATOM 0 HD21 ASN A 40 4.447 -10.290 9.227 1.00 1.00 H new ATOM 0 HD22 ASN A 40 3.482 -10.886 7.873 1.00 1.00 H new