USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 20 SER OG : rot -109:sc= 1.05 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -155:sc= -8.82! (180deg=-9.77!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0117 X(o=-0.012,f=-0.096) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0566 X(o=-0.057,f=-0.074) USER MOD Single : A 34 TYR OH : rot 78:sc= -2.21 USER MOD Single : A 35 ASN : amide:sc=-0.00865 X(o=-0.0086,f=0) USER MOD Single : A 37 ASN : amide:sc= -2.58! C(o=-2.6!,f=-5.2!) USER MOD Single : A 39 GLN : amide:sc= -0.924 K(o=-0.92,f=-4.7!) USER MOD Single : A 44 THR OG1 : rot -3:sc= 0.534 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 49 ASN : amide:sc= -0.0636 K(o=-0.064,f=-1.6!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 163:sc= -0.0525 (180deg=-0.43) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N PRO A 15 4.402 3.996 -8.282 1.00 0.00 N ATOM 153 CA PRO A 15 3.508 4.120 -7.143 1.00 0.00 C ATOM 154 C PRO A 15 4.175 3.613 -5.864 1.00 0.00 C ATOM 155 O PRO A 15 4.412 4.384 -4.935 1.00 0.00 O ATOM 156 CB PRO A 15 2.271 3.321 -7.525 1.00 0.00 C ATOM 157 CG PRO A 15 2.703 2.401 -8.656 1.00 0.00 C ATOM 158 CD PRO A 15 4.047 2.891 -9.167 1.00 0.00 C ATOM 0 HA PRO A 15 3.246 5.155 -6.925 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.898 2.748 -6.676 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.463 3.980 -7.844 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.781 1.373 -8.303 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.964 2.408 -9.457 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.796 2.100 -9.132 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.980 3.220 -10.204 1.00 0.00 H new ATOM 163 N GLU A 16 4.459 2.318 -5.854 1.00 0.00 N ATOM 164 CA GLU A 16 5.094 1.699 -4.704 1.00 0.00 C ATOM 165 C GLU A 16 6.273 2.551 -4.228 1.00 0.00 C ATOM 166 O GLU A 16 6.566 2.599 -3.033 1.00 0.00 O ATOM 167 CB GLU A 16 5.543 0.273 -5.027 1.00 0.00 C ATOM 168 CG GLU A 16 6.470 0.251 -6.245 1.00 0.00 C ATOM 169 CD GLU A 16 7.867 -0.241 -5.862 1.00 0.00 C ATOM 170 OE1 GLU A 16 8.504 0.447 -5.034 1.00 0.00 O ATOM 171 OE2 GLU A 16 8.267 -1.293 -6.405 1.00 0.00 O ATOM 0 H GLU A 16 4.260 1.681 -6.625 1.00 0.00 H new ATOM 0 HA GLU A 16 4.363 1.640 -3.897 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.058 -0.153 -4.166 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.671 -0.352 -5.218 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.050 -0.397 -7.014 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.537 1.251 -6.673 1.00 0.00 H new ATOM 176 N VAL A 17 6.919 3.199 -5.185 1.00 0.00 N ATOM 177 CA VAL A 17 8.059 4.045 -4.878 1.00 0.00 C ATOM 178 C VAL A 17 7.593 5.239 -4.042 1.00 0.00 C ATOM 179 O VAL A 17 8.277 5.651 -3.106 1.00 0.00 O ATOM 180 CB VAL A 17 8.766 4.460 -6.170 1.00 0.00 C ATOM 181 CG1 VAL A 17 9.697 5.650 -5.929 1.00 0.00 C ATOM 182 CG2 VAL A 17 9.529 3.282 -6.780 1.00 0.00 C ATOM 0 H VAL A 17 6.675 3.155 -6.174 1.00 0.00 H new ATOM 0 HA VAL A 17 8.791 3.498 -4.284 1.00 0.00 H new ATOM 0 HB VAL A 17 8.003 4.771 -6.884 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.187 5.924 -6.864 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.117 6.497 -5.561 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.451 5.378 -5.190 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.022 3.604 -7.697 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.277 2.927 -6.071 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.832 2.475 -7.007 1.00 0.00 H new ATOM 192 N ARG A 18 6.432 5.761 -4.410 1.00 0.00 N ATOM 193 CA ARG A 18 5.866 6.899 -3.706 1.00 0.00 C ATOM 194 C ARG A 18 5.365 6.473 -2.325 1.00 0.00 C ATOM 195 O ARG A 18 5.646 7.134 -1.326 1.00 0.00 O ATOM 196 CB ARG A 18 4.709 7.515 -4.494 1.00 0.00 C ATOM 197 CG ARG A 18 4.224 8.808 -3.836 1.00 0.00 C ATOM 198 CD ARG A 18 3.146 9.484 -4.685 1.00 0.00 C ATOM 199 NE ARG A 18 3.592 10.838 -5.085 1.00 0.00 N ATOM 200 CZ ARG A 18 2.847 11.695 -5.795 1.00 0.00 C ATOM 201 NH1 ARG A 18 1.614 11.346 -6.188 1.00 0.00 N ATOM 202 NH2 ARG A 18 3.333 12.903 -6.112 1.00 0.00 N ATOM 0 H ARG A 18 5.868 5.417 -5.187 1.00 0.00 H new ATOM 0 HA ARG A 18 6.653 7.645 -3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.029 7.721 -5.516 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.886 6.803 -4.555 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.827 8.589 -2.845 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.065 9.488 -3.700 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.940 8.884 -5.571 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.216 9.550 -4.121 1.00 0.00 H new ATOM 0 HE ARG A 18 4.525 11.137 -4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.243 10.427 -5.946 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.047 11.999 -6.729 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.271 13.170 -5.813 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.765 13.555 -6.653 1.00 0.00 H new ATOM 213 N PHE A 19 4.630 5.370 -2.312 1.00 0.00 N ATOM 214 CA PHE A 19 4.087 4.847 -1.070 1.00 0.00 C ATOM 215 C PHE A 19 4.908 3.658 -0.570 1.00 0.00 C ATOM 216 O PHE A 19 4.361 2.725 0.018 1.00 0.00 O ATOM 217 CB PHE A 19 2.661 4.379 -1.369 1.00 0.00 C ATOM 218 CG PHE A 19 1.864 5.336 -2.257 1.00 0.00 C ATOM 219 CD1 PHE A 19 1.590 6.596 -1.824 1.00 0.00 C ATOM 220 CD2 PHE A 19 1.430 4.927 -3.479 1.00 0.00 C ATOM 221 CE1 PHE A 19 0.850 7.485 -2.649 1.00 0.00 C ATOM 222 CE2 PHE A 19 0.690 5.816 -4.303 1.00 0.00 C ATOM 223 CZ PHE A 19 0.416 7.076 -3.870 1.00 0.00 C ATOM 0 H PHE A 19 4.398 4.824 -3.142 1.00 0.00 H new ATOM 0 HA PHE A 19 4.110 5.618 -0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.704 3.403 -1.852 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.129 4.246 -0.427 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.935 6.921 -0.853 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.648 3.927 -3.823 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.632 8.486 -2.306 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.345 5.492 -5.274 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.147 7.752 -4.497 1.00 0.00 H new ATOM 232 N SER A 20 6.207 3.728 -0.821 1.00 0.00 N ATOM 233 CA SER A 20 7.109 2.668 -0.403 1.00 0.00 C ATOM 234 C SER A 20 7.188 2.620 1.123 1.00 0.00 C ATOM 235 O SER A 20 6.881 1.597 1.732 1.00 0.00 O ATOM 236 CB SER A 20 8.503 2.865 -1.002 1.00 0.00 C ATOM 237 OG SER A 20 8.804 4.241 -1.215 1.00 0.00 O ATOM 0 H SER A 20 6.657 4.503 -1.309 1.00 0.00 H new ATOM 0 HA SER A 20 6.716 1.719 -0.769 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.248 2.430 -0.336 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.570 2.329 -1.949 1.00 0.00 H new ATOM 0 HG SER A 20 8.799 4.432 -2.176 1.00 0.00 H new ATOM 242 N LYS A 21 7.603 3.740 1.698 1.00 0.00 N ATOM 243 CA LYS A 21 7.726 3.838 3.143 1.00 0.00 C ATOM 244 C LYS A 21 6.536 3.138 3.801 1.00 0.00 C ATOM 245 O LYS A 21 6.657 2.601 4.901 1.00 0.00 O ATOM 246 CB LYS A 21 7.893 5.298 3.567 1.00 0.00 C ATOM 247 CG LYS A 21 8.939 5.431 4.676 1.00 0.00 C ATOM 248 CD LYS A 21 8.328 6.050 5.935 1.00 0.00 C ATOM 249 CE LYS A 21 8.773 5.294 7.189 1.00 0.00 C ATOM 250 NZ LYS A 21 8.283 5.977 8.407 1.00 0.00 N ATOM 0 H LYS A 21 7.858 4.587 1.190 1.00 0.00 H new ATOM 0 HA LYS A 21 8.625 3.326 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.191 5.898 2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.938 5.691 3.914 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.351 4.450 4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.767 6.049 4.328 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.626 7.096 6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.241 6.033 5.862 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.393 4.273 7.159 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.861 5.228 7.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.594 5.451 9.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.666 6.943 8.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.244 6.017 8.388 1.00 0.00 H new ATOM 260 N GLU A 22 5.412 3.166 3.099 1.00 0.00 N ATOM 261 CA GLU A 22 4.201 2.541 3.602 1.00 0.00 C ATOM 262 C GLU A 22 4.252 1.028 3.379 1.00 0.00 C ATOM 263 O GLU A 22 4.096 0.253 4.321 1.00 0.00 O ATOM 264 CB GLU A 22 2.958 3.149 2.949 1.00 0.00 C ATOM 265 CG GLU A 22 2.776 4.608 3.370 1.00 0.00 C ATOM 266 CD GLU A 22 3.367 5.558 2.325 1.00 0.00 C ATOM 267 OE1 GLU A 22 4.594 5.785 2.393 1.00 0.00 O ATOM 268 OE2 GLU A 22 2.578 6.036 1.481 1.00 0.00 O ATOM 0 H GLU A 22 5.315 3.612 2.187 1.00 0.00 H new ATOM 0 HA GLU A 22 4.137 2.729 4.674 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.046 3.088 1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.076 2.573 3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.716 4.822 3.503 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.258 4.775 4.333 1.00 0.00 H new ATOM 273 N MET A 23 4.473 0.653 2.128 1.00 0.00 N ATOM 274 CA MET A 23 4.547 -0.752 1.770 1.00 0.00 C ATOM 275 C MET A 23 5.437 -1.522 2.748 1.00 0.00 C ATOM 276 O MET A 23 5.199 -2.698 3.017 1.00 0.00 O ATOM 277 CB MET A 23 5.109 -0.890 0.353 1.00 0.00 C ATOM 278 CG MET A 23 4.097 -0.404 -0.687 1.00 0.00 C ATOM 279 SD MET A 23 2.606 -1.381 -0.591 1.00 0.00 S ATOM 280 CE MET A 23 2.963 -2.613 -1.833 1.00 0.00 C ATOM 0 H MET A 23 4.603 1.299 1.349 1.00 0.00 H new ATOM 0 HA MET A 23 3.542 -1.171 1.815 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.031 -0.315 0.266 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.364 -1.932 0.159 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.864 0.647 -0.517 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.526 -0.478 -1.686 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.029 -3.017 -2.224 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.529 -2.157 -2.645 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.549 -3.418 -1.389 1.00 0.00 H new ATOM 288 N GLU A 24 6.445 -0.825 3.253 1.00 0.00 N ATOM 289 CA GLU A 24 7.373 -1.428 4.196 1.00 0.00 C ATOM 290 C GLU A 24 6.719 -1.558 5.574 1.00 0.00 C ATOM 291 O GLU A 24 6.862 -2.583 6.238 1.00 0.00 O ATOM 292 CB GLU A 24 8.671 -0.622 4.280 1.00 0.00 C ATOM 293 CG GLU A 24 9.791 -1.307 3.494 1.00 0.00 C ATOM 294 CD GLU A 24 10.846 -1.889 4.437 1.00 0.00 C ATOM 295 OE1 GLU A 24 11.683 -1.092 4.914 1.00 0.00 O ATOM 296 OE2 GLU A 24 10.791 -3.117 4.660 1.00 0.00 O ATOM 0 H GLU A 24 6.639 0.151 3.027 1.00 0.00 H new ATOM 0 HA GLU A 24 7.626 -2.426 3.839 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.507 0.381 3.887 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.968 -0.511 5.323 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.373 -2.101 2.876 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.258 -0.590 2.819 1.00 0.00 H new ATOM 301 N CYS A 25 6.015 -0.505 5.961 1.00 0.00 N ATOM 302 CA CYS A 25 5.339 -0.488 7.247 1.00 0.00 C ATOM 303 C CYS A 25 4.253 -1.567 7.233 1.00 0.00 C ATOM 304 O CYS A 25 4.065 -2.277 8.220 1.00 0.00 O ATOM 305 CB CYS A 25 4.766 0.894 7.568 1.00 0.00 C ATOM 306 SG CYS A 25 5.175 1.357 9.291 1.00 0.00 S ATOM 0 H CYS A 25 5.898 0.343 5.406 1.00 0.00 H new ATOM 0 HA CYS A 25 6.055 -0.704 8.040 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.171 1.634 6.878 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.685 0.889 7.431 1.00 0.00 H new ATOM 0 HG CYS A 25 4.686 2.533 9.552 1.00 0.00 H new ATOM 311 N LEU A 26 3.567 -1.656 6.103 1.00 0.00 N ATOM 312 CA LEU A 26 2.506 -2.635 5.947 1.00 0.00 C ATOM 313 C LEU A 26 3.071 -4.037 6.192 1.00 0.00 C ATOM 314 O LEU A 26 2.556 -4.780 7.027 1.00 0.00 O ATOM 315 CB LEU A 26 1.825 -2.476 4.587 1.00 0.00 C ATOM 316 CG LEU A 26 0.930 -1.245 4.424 1.00 0.00 C ATOM 317 CD1 LEU A 26 0.894 -0.782 2.967 1.00 0.00 C ATOM 318 CD2 LEU A 26 -0.472 -1.510 4.976 1.00 0.00 C ATOM 0 H LEU A 26 3.726 -1.066 5.287 1.00 0.00 H new ATOM 0 HA LEU A 26 1.725 -2.471 6.689 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.597 -2.444 3.818 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.224 -3.365 4.398 1.00 0.00 H new ATOM 0 HG LEU A 26 1.358 -0.431 5.009 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.251 0.094 2.879 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.902 -0.526 2.642 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.503 -1.583 2.340 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.088 -0.620 4.848 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.923 -2.344 4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.405 -1.756 6.036 1.00 0.00 H new ATOM 329 N GLN A 27 4.121 -4.355 5.450 1.00 0.00 N ATOM 330 CA GLN A 27 4.760 -5.653 5.575 1.00 0.00 C ATOM 331 C GLN A 27 4.997 -5.987 7.050 1.00 0.00 C ATOM 332 O GLN A 27 4.605 -7.054 7.519 1.00 0.00 O ATOM 333 CB GLN A 27 6.070 -5.698 4.785 1.00 0.00 C ATOM 334 CG GLN A 27 6.040 -6.812 3.737 1.00 0.00 C ATOM 335 CD GLN A 27 6.829 -8.033 4.213 1.00 0.00 C ATOM 336 OE1 GLN A 27 6.659 -8.522 5.317 1.00 0.00 O ATOM 337 NE2 GLN A 27 7.700 -8.495 3.320 1.00 0.00 N ATOM 0 H GLN A 27 4.545 -3.736 4.760 1.00 0.00 H new ATOM 0 HA GLN A 27 4.095 -6.407 5.154 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.237 -4.738 4.296 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.905 -5.858 5.467 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.008 -7.098 3.534 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.459 -6.446 2.800 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.792 -8.037 2.413 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.276 -9.307 3.542 1.00 0.00 H new ATOM 344 N ALA A 28 5.639 -5.055 7.739 1.00 0.00 N ATOM 345 CA ALA A 28 5.934 -5.237 9.150 1.00 0.00 C ATOM 346 C ALA A 28 4.695 -5.789 9.857 1.00 0.00 C ATOM 347 O ALA A 28 4.783 -6.761 10.606 1.00 0.00 O ATOM 348 CB ALA A 28 6.405 -3.911 9.749 1.00 0.00 C ATOM 0 H ALA A 28 5.963 -4.171 7.346 1.00 0.00 H new ATOM 0 HA ALA A 28 6.740 -5.959 9.284 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.626 -4.048 10.807 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.304 -3.577 9.231 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.621 -3.162 9.636 1.00 0.00 H new ATOM 354 N MET A 29 3.566 -5.145 9.596 1.00 0.00 N ATOM 355 CA MET A 29 2.310 -5.559 10.199 1.00 0.00 C ATOM 356 C MET A 29 1.951 -6.988 9.788 1.00 0.00 C ATOM 357 O MET A 29 1.338 -7.723 10.560 1.00 0.00 O ATOM 358 CB MET A 29 1.196 -4.606 9.762 1.00 0.00 C ATOM 359 CG MET A 29 0.882 -3.590 10.861 1.00 0.00 C ATOM 360 SD MET A 29 -0.885 -3.410 11.041 1.00 0.00 S ATOM 361 CE MET A 29 -1.089 -1.740 10.445 1.00 0.00 C ATOM 0 H MET A 29 3.495 -4.339 8.975 1.00 0.00 H new ATOM 0 HA MET A 29 2.420 -5.529 11.283 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.495 -4.084 8.853 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.299 -5.176 9.521 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.320 -3.915 11.804 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.331 -2.627 10.616 1.00 0.00 H new ATOM 0 HE1 MET A 29 -2.143 -1.464 10.489 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.509 -1.058 11.067 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.740 -1.676 9.414 1.00 0.00 H new ATOM 369 N GLY A 30 2.347 -7.339 8.574 1.00 0.00 N ATOM 370 CA GLY A 30 2.074 -8.667 8.051 1.00 0.00 C ATOM 371 C GLY A 30 1.431 -8.589 6.665 1.00 0.00 C ATOM 372 O GLY A 30 1.337 -9.595 5.963 1.00 0.00 O ATOM 0 H GLY A 30 2.855 -6.726 7.936 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.001 -9.237 7.994 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.413 -9.201 8.733 1.00 0.00 H new ATOM 376 N PHE A 31 1.006 -7.385 6.311 1.00 0.00 N ATOM 377 CA PHE A 31 0.375 -7.163 5.021 1.00 0.00 C ATOM 378 C PHE A 31 1.388 -7.304 3.884 1.00 0.00 C ATOM 379 O PHE A 31 1.826 -6.309 3.310 1.00 0.00 O ATOM 380 CB PHE A 31 -0.168 -5.734 5.030 1.00 0.00 C ATOM 381 CG PHE A 31 -1.395 -5.539 5.923 1.00 0.00 C ATOM 382 CD1 PHE A 31 -2.575 -6.134 5.598 1.00 0.00 C ATOM 383 CD2 PHE A 31 -1.307 -4.772 7.043 1.00 0.00 C ATOM 384 CE1 PHE A 31 -3.714 -5.954 6.427 1.00 0.00 C ATOM 385 CE2 PHE A 31 -2.446 -4.592 7.871 1.00 0.00 C ATOM 386 CZ PHE A 31 -3.625 -5.187 7.546 1.00 0.00 C ATOM 0 H PHE A 31 1.086 -6.553 6.895 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.414 -7.897 4.861 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.621 -5.059 5.362 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.425 -5.448 4.010 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.645 -6.743 4.709 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.371 -4.300 7.302 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.650 -6.426 6.169 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.376 -3.982 8.760 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.491 -5.050 8.177 1.00 0.00 H new ATOM 395 N VAL A 32 1.731 -8.550 3.591 1.00 0.00 N ATOM 396 CA VAL A 32 2.685 -8.835 2.532 1.00 0.00 C ATOM 397 C VAL A 32 2.047 -8.518 1.179 1.00 0.00 C ATOM 398 O VAL A 32 2.737 -8.119 0.241 1.00 0.00 O ATOM 399 CB VAL A 32 3.171 -10.282 2.640 1.00 0.00 C ATOM 400 CG1 VAL A 32 3.762 -10.560 4.023 1.00 0.00 C ATOM 401 CG2 VAL A 32 2.042 -11.265 2.320 1.00 0.00 C ATOM 0 H VAL A 32 1.365 -9.374 4.069 1.00 0.00 H new ATOM 0 HA VAL A 32 3.567 -8.202 2.632 1.00 0.00 H new ATOM 0 HB VAL A 32 3.961 -10.426 1.902 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.100 -11.595 4.073 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.607 -9.894 4.198 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.001 -10.389 4.785 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.414 -12.286 2.404 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.222 -11.119 3.023 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.685 -11.091 1.305 1.00 0.00 H new ATOM 411 N ASN A 33 0.737 -8.706 1.120 1.00 0.00 N ATOM 412 CA ASN A 33 -0.002 -8.446 -0.104 1.00 0.00 C ATOM 413 C ASN A 33 0.467 -7.119 -0.705 1.00 0.00 C ATOM 414 O ASN A 33 0.004 -6.054 -0.303 1.00 0.00 O ATOM 415 CB ASN A 33 -1.503 -8.336 0.172 1.00 0.00 C ATOM 416 CG ASN A 33 -2.056 -9.647 0.733 1.00 0.00 C ATOM 417 OD1 ASN A 33 -2.210 -9.823 1.930 1.00 0.00 O ATOM 418 ND2 ASN A 33 -2.343 -10.554 -0.195 1.00 0.00 N ATOM 0 H ASN A 33 0.168 -9.035 1.900 1.00 0.00 H new ATOM 0 HA ASN A 33 0.179 -9.274 -0.790 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.688 -7.527 0.879 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.028 -8.081 -0.749 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.717 -11.463 0.078 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -2.190 -10.341 -1.181 1.00 0.00 H new ATOM 424 N TYR A 34 1.379 -7.228 -1.660 1.00 0.00 N ATOM 425 CA TYR A 34 1.917 -6.051 -2.320 1.00 0.00 C ATOM 426 C TYR A 34 0.943 -5.524 -3.377 1.00 0.00 C ATOM 427 O TYR A 34 0.437 -4.408 -3.259 1.00 0.00 O ATOM 428 CB TYR A 34 3.204 -6.505 -3.012 1.00 0.00 C ATOM 429 CG TYR A 34 3.922 -5.394 -3.781 1.00 0.00 C ATOM 430 CD1 TYR A 34 4.685 -4.466 -3.101 1.00 0.00 C ATOM 431 CD2 TYR A 34 3.807 -5.320 -5.154 1.00 0.00 C ATOM 432 CE1 TYR A 34 5.361 -3.421 -3.826 1.00 0.00 C ATOM 433 CE2 TYR A 34 4.483 -4.275 -5.878 1.00 0.00 C ATOM 434 CZ TYR A 34 5.227 -3.377 -5.178 1.00 0.00 C ATOM 435 OH TYR A 34 5.865 -2.390 -5.862 1.00 0.00 O ATOM 0 H TYR A 34 1.759 -8.114 -1.993 1.00 0.00 H new ATOM 0 HA TYR A 34 2.090 -5.252 -1.599 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.883 -6.912 -2.263 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.967 -7.316 -3.701 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.775 -4.524 -2.026 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.210 -6.046 -5.686 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.961 -2.688 -3.307 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.401 -4.206 -6.953 1.00 0.00 H new ATOM 0 HH TYR A 34 6.815 -2.613 -5.948 1.00 0.00 H new ATOM 444 N ASN A 35 0.710 -6.350 -4.386 1.00 0.00 N ATOM 445 CA ASN A 35 -0.193 -5.981 -5.462 1.00 0.00 C ATOM 446 C ASN A 35 -1.472 -5.386 -4.868 1.00 0.00 C ATOM 447 O ASN A 35 -2.138 -4.573 -5.507 1.00 0.00 O ATOM 448 CB ASN A 35 -0.584 -7.201 -6.297 1.00 0.00 C ATOM 449 CG ASN A 35 0.163 -7.215 -7.633 1.00 0.00 C ATOM 450 OD1 ASN A 35 1.373 -7.359 -7.695 1.00 0.00 O ATOM 451 ND2 ASN A 35 -0.623 -7.055 -8.694 1.00 0.00 N ATOM 0 H ASN A 35 1.131 -7.274 -4.481 1.00 0.00 H new ATOM 0 HA ASN A 35 0.319 -5.258 -6.097 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.361 -8.112 -5.742 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.659 -7.193 -6.478 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.220 -7.048 -9.631 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.629 -6.940 -8.571 1.00 0.00 H new ATOM 457 N ALA A 36 -1.775 -5.815 -3.652 1.00 0.00 N ATOM 458 CA ALA A 36 -2.962 -5.334 -2.964 1.00 0.00 C ATOM 459 C ALA A 36 -2.656 -3.987 -2.307 1.00 0.00 C ATOM 460 O ALA A 36 -3.234 -2.967 -2.677 1.00 0.00 O ATOM 461 CB ALA A 36 -3.427 -6.385 -1.953 1.00 0.00 C ATOM 0 H ALA A 36 -1.220 -6.490 -3.125 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.778 -5.177 -3.670 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -4.317 -6.025 -1.437 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.661 -7.313 -2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.635 -6.567 -1.227 1.00 0.00 H new ATOM 467 N ASN A 37 -1.748 -4.027 -1.344 1.00 0.00 N ATOM 468 CA ASN A 37 -1.357 -2.823 -0.632 1.00 0.00 C ATOM 469 C ASN A 37 -1.125 -1.694 -1.638 1.00 0.00 C ATOM 470 O ASN A 37 -1.697 -0.613 -1.506 1.00 0.00 O ATOM 471 CB ASN A 37 -0.057 -3.039 0.146 1.00 0.00 C ATOM 472 CG ASN A 37 -0.278 -3.975 1.335 1.00 0.00 C ATOM 473 OD1 ASN A 37 -1.361 -4.072 1.889 1.00 0.00 O ATOM 474 ND2 ASN A 37 0.805 -4.658 1.695 1.00 0.00 N ATOM 0 H ASN A 37 -1.271 -4.876 -1.040 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.155 -2.570 0.066 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.701 -3.458 -0.515 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.323 -2.080 0.499 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.760 -5.310 2.478 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.681 -4.529 1.188 1.00 0.00 H new ATOM 480 N LEU A 38 -0.283 -1.983 -2.619 1.00 0.00 N ATOM 481 CA LEU A 38 0.032 -1.006 -3.647 1.00 0.00 C ATOM 482 C LEU A 38 -1.257 -0.322 -4.107 1.00 0.00 C ATOM 483 O LEU A 38 -1.435 0.877 -3.903 1.00 0.00 O ATOM 484 CB LEU A 38 0.821 -1.658 -4.784 1.00 0.00 C ATOM 485 CG LEU A 38 2.021 -0.868 -5.307 1.00 0.00 C ATOM 486 CD1 LEU A 38 2.639 -1.553 -6.528 1.00 0.00 C ATOM 487 CD2 LEU A 38 1.637 0.584 -5.598 1.00 0.00 C ATOM 0 H LEU A 38 0.191 -2.880 -2.724 1.00 0.00 H new ATOM 0 HA LEU A 38 0.681 -0.228 -3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.173 -2.632 -4.443 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.140 -1.838 -5.616 1.00 0.00 H new ATOM 0 HG LEU A 38 2.783 -0.850 -4.528 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.490 -0.970 -6.880 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.973 -2.554 -6.254 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.895 -1.623 -7.321 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.509 1.124 -5.969 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.848 0.608 -6.350 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.280 1.056 -4.683 1.00 0.00 H new ATOM 498 N GLN A 39 -2.124 -1.115 -4.720 1.00 0.00 N ATOM 499 CA GLN A 39 -3.391 -0.601 -5.211 1.00 0.00 C ATOM 500 C GLN A 39 -4.124 0.154 -4.099 1.00 0.00 C ATOM 501 O GLN A 39 -4.561 1.287 -4.297 1.00 0.00 O ATOM 502 CB GLN A 39 -4.261 -1.729 -5.771 1.00 0.00 C ATOM 503 CG GLN A 39 -3.670 -2.281 -7.071 1.00 0.00 C ATOM 504 CD GLN A 39 -3.947 -1.338 -8.243 1.00 0.00 C ATOM 505 OE1 GLN A 39 -4.024 -0.129 -8.096 1.00 0.00 O ATOM 506 NE2 GLN A 39 -4.092 -1.956 -9.412 1.00 0.00 N ATOM 0 H GLN A 39 -1.974 -2.110 -4.888 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.187 0.095 -6.025 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.343 -2.529 -5.036 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.270 -1.359 -5.954 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.595 -2.418 -6.956 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.096 -3.262 -7.281 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.015 -2.972 -9.465 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.280 -1.414 -10.256 1.00 0.00 H new ATOM 513 N ALA A 40 -4.237 -0.505 -2.955 1.00 0.00 N ATOM 514 CA ALA A 40 -4.909 0.091 -1.812 1.00 0.00 C ATOM 515 C ALA A 40 -4.331 1.484 -1.555 1.00 0.00 C ATOM 516 O ALA A 40 -5.077 2.443 -1.365 1.00 0.00 O ATOM 517 CB ALA A 40 -4.769 -0.832 -0.601 1.00 0.00 C ATOM 0 H ALA A 40 -3.875 -1.445 -2.795 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.974 0.209 -2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.273 -0.386 0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.221 -1.798 -0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.713 -0.971 -0.370 1.00 0.00 H new ATOM 523 N LEU A 41 -3.008 1.550 -1.558 1.00 0.00 N ATOM 524 CA LEU A 41 -2.321 2.810 -1.326 1.00 0.00 C ATOM 525 C LEU A 41 -2.802 3.842 -2.348 1.00 0.00 C ATOM 526 O LEU A 41 -3.295 4.906 -1.975 1.00 0.00 O ATOM 527 CB LEU A 41 -0.806 2.602 -1.329 1.00 0.00 C ATOM 528 CG LEU A 41 -0.192 2.125 -0.012 1.00 0.00 C ATOM 529 CD1 LEU A 41 1.095 1.335 -0.260 1.00 0.00 C ATOM 530 CD2 LEU A 41 0.032 3.297 0.945 1.00 0.00 C ATOM 0 H LEU A 41 -2.393 0.752 -1.717 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.564 3.201 -0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.560 1.877 -2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.331 3.542 -1.609 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.899 1.447 0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.511 1.008 0.693 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.874 0.464 -0.878 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.818 1.969 -0.773 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.469 2.930 1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.708 4.018 0.485 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.922 3.779 1.159 1.00 0.00 H new ATOM 541 N ILE A 42 -2.643 3.492 -3.615 1.00 0.00 N ATOM 542 CA ILE A 42 -3.055 4.376 -4.693 1.00 0.00 C ATOM 543 C ILE A 42 -4.534 4.729 -4.520 1.00 0.00 C ATOM 544 O ILE A 42 -4.977 5.789 -4.958 1.00 0.00 O ATOM 545 CB ILE A 42 -2.725 3.754 -6.051 1.00 0.00 C ATOM 546 CG1 ILE A 42 -1.213 3.684 -6.271 1.00 0.00 C ATOM 547 CG2 ILE A 42 -3.435 4.501 -7.183 1.00 0.00 C ATOM 548 CD1 ILE A 42 -0.852 2.566 -7.251 1.00 0.00 C ATOM 0 H ILE A 42 -2.235 2.609 -3.920 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.497 5.312 -4.653 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.098 2.730 -6.056 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.853 4.639 -6.655 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.711 3.514 -5.319 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -3.184 4.039 -8.138 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.513 4.454 -7.030 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.114 5.543 -7.189 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.229 2.538 -7.389 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.191 1.610 -6.853 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.336 2.752 -8.210 1.00 0.00 H new ATOM 559 N ALA A 43 -5.256 3.820 -3.882 1.00 0.00 N ATOM 560 CA ALA A 43 -6.675 4.021 -3.646 1.00 0.00 C ATOM 561 C ALA A 43 -6.861 5.017 -2.501 1.00 0.00 C ATOM 562 O ALA A 43 -7.904 5.660 -2.395 1.00 0.00 O ATOM 563 CB ALA A 43 -7.342 2.674 -3.361 1.00 0.00 C ATOM 0 H ALA A 43 -4.884 2.941 -3.521 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.155 4.441 -4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.407 2.825 -3.184 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.207 2.013 -4.217 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.888 2.223 -2.479 1.00 0.00 H new ATOM 569 N THR A 44 -5.832 5.115 -1.670 1.00 0.00 N ATOM 570 CA THR A 44 -5.869 6.022 -0.537 1.00 0.00 C ATOM 571 C THR A 44 -4.867 7.163 -0.733 1.00 0.00 C ATOM 572 O THR A 44 -4.596 7.923 0.195 1.00 0.00 O ATOM 573 CB THR A 44 -5.617 5.205 0.732 1.00 0.00 C ATOM 574 OG1 THR A 44 -4.305 4.677 0.549 1.00 0.00 O ATOM 575 CG2 THR A 44 -6.508 3.965 0.815 1.00 0.00 C ATOM 0 H THR A 44 -4.968 4.580 -1.760 1.00 0.00 H new ATOM 0 HA THR A 44 -6.845 6.500 -0.446 1.00 0.00 H new ATOM 0 HB THR A 44 -5.784 5.832 1.608 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.966 4.942 -0.332 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.289 3.421 1.734 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.555 4.268 0.813 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.316 3.321 -0.043 1.00 0.00 H new ATOM 583 N ASP A 45 -4.346 7.247 -1.948 1.00 0.00 N ATOM 584 CA ASP A 45 -3.382 8.281 -2.279 1.00 0.00 C ATOM 585 C ASP A 45 -2.347 8.386 -1.156 1.00 0.00 C ATOM 586 O ASP A 45 -2.066 9.479 -0.666 1.00 0.00 O ATOM 587 CB ASP A 45 -4.062 9.644 -2.424 1.00 0.00 C ATOM 588 CG ASP A 45 -5.026 9.762 -3.605 1.00 0.00 C ATOM 589 OD1 ASP A 45 -5.602 8.716 -3.975 1.00 0.00 O ATOM 590 OD2 ASP A 45 -5.167 10.896 -4.112 1.00 0.00 O ATOM 0 H ASP A 45 -4.574 6.615 -2.716 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.911 8.011 -3.224 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.608 9.861 -1.506 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -3.292 10.409 -2.525 1.00 0.00 H new ATOM 594 N GLY A 46 -1.810 7.235 -0.780 1.00 0.00 N ATOM 595 CA GLY A 46 -0.814 7.184 0.276 1.00 0.00 C ATOM 596 C GLY A 46 -1.459 7.381 1.649 1.00 0.00 C ATOM 597 O GLY A 46 -1.380 8.466 2.225 1.00 0.00 O ATOM 0 H GLY A 46 -2.046 6.330 -1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.297 6.225 0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.062 7.956 0.109 1.00 0.00 H new ATOM 601 N ASP A 47 -2.084 6.318 2.134 1.00 0.00 N ATOM 602 CA ASP A 47 -2.742 6.362 3.428 1.00 0.00 C ATOM 603 C ASP A 47 -2.733 4.963 4.048 1.00 0.00 C ATOM 604 O ASP A 47 -3.450 4.073 3.592 1.00 0.00 O ATOM 605 CB ASP A 47 -4.200 6.807 3.290 1.00 0.00 C ATOM 606 CG ASP A 47 -4.635 7.904 4.263 1.00 0.00 C ATOM 607 OD1 ASP A 47 -3.905 8.915 4.343 1.00 0.00 O ATOM 608 OD2 ASP A 47 -5.690 7.707 4.905 1.00 0.00 O ATOM 0 H ASP A 47 -2.148 5.421 1.653 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.205 7.074 4.055 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.362 7.160 2.272 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.844 5.939 3.432 1.00 0.00 H new ATOM 612 N THR A 48 -1.912 4.812 5.077 1.00 0.00 N ATOM 613 CA THR A 48 -1.799 3.537 5.763 1.00 0.00 C ATOM 614 C THR A 48 -3.109 3.199 6.479 1.00 0.00 C ATOM 615 O THR A 48 -3.724 2.170 6.201 1.00 0.00 O ATOM 616 CB THR A 48 -0.596 3.611 6.705 1.00 0.00 C ATOM 617 OG1 THR A 48 -0.710 4.893 7.315 1.00 0.00 O ATOM 618 CG2 THR A 48 0.734 3.675 5.951 1.00 0.00 C ATOM 0 H THR A 48 -1.319 5.552 5.452 1.00 0.00 H new ATOM 0 HA THR A 48 -1.629 2.723 5.058 1.00 0.00 H new ATOM 0 HB THR A 48 -0.599 2.744 7.365 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.031 5.023 7.943 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.555 3.726 6.666 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.845 2.784 5.333 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.750 4.561 5.316 1.00 0.00 H new ATOM 626 N ASN A 49 -3.497 4.084 7.385 1.00 0.00 N ATOM 627 CA ASN A 49 -4.723 3.892 8.141 1.00 0.00 C ATOM 628 C ASN A 49 -5.814 3.361 7.210 1.00 0.00 C ATOM 629 O ASN A 49 -6.261 2.224 7.355 1.00 0.00 O ATOM 630 CB ASN A 49 -5.213 5.212 8.739 1.00 0.00 C ATOM 631 CG ASN A 49 -4.487 5.523 10.050 1.00 0.00 C ATOM 632 OD1 ASN A 49 -3.632 4.783 10.507 1.00 0.00 O ATOM 633 ND2 ASN A 49 -4.876 6.656 10.627 1.00 0.00 N ATOM 0 H ASN A 49 -2.984 4.936 7.613 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.516 3.186 8.945 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -5.049 6.021 8.027 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.287 5.158 8.918 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -4.452 6.952 11.506 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -5.598 7.229 10.190 1.00 0.00 H new ATOM 639 N ALA A 50 -6.213 4.209 6.273 1.00 0.00 N ATOM 640 CA ALA A 50 -7.243 3.839 5.318 1.00 0.00 C ATOM 641 C ALA A 50 -6.855 2.524 4.639 1.00 0.00 C ATOM 642 O ALA A 50 -7.634 1.573 4.628 1.00 0.00 O ATOM 643 CB ALA A 50 -7.442 4.977 4.315 1.00 0.00 C ATOM 0 H ALA A 50 -5.841 5.151 6.155 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.195 3.680 5.824 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -8.215 4.699 3.598 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -7.746 5.880 4.845 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -6.507 5.164 3.786 1.00 0.00 H new ATOM 649 N ALA A 51 -5.650 2.513 4.087 1.00 0.00 N ATOM 650 CA ALA A 51 -5.149 1.331 3.407 1.00 0.00 C ATOM 651 C ALA A 51 -5.472 0.091 4.244 1.00 0.00 C ATOM 652 O ALA A 51 -5.986 -0.897 3.722 1.00 0.00 O ATOM 653 CB ALA A 51 -3.648 1.486 3.152 1.00 0.00 C ATOM 0 H ALA A 51 -5.006 3.304 4.097 1.00 0.00 H new ATOM 0 HA ALA A 51 -5.634 1.211 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.272 0.599 2.642 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.473 2.364 2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.128 1.606 4.102 1.00 0.00 H new ATOM 659 N ILE A 52 -5.159 0.184 5.528 1.00 0.00 N ATOM 660 CA ILE A 52 -5.410 -0.917 6.441 1.00 0.00 C ATOM 661 C ILE A 52 -6.919 -1.154 6.544 1.00 0.00 C ATOM 662 O ILE A 52 -7.399 -2.250 6.259 1.00 0.00 O ATOM 663 CB ILE A 52 -4.735 -0.660 7.790 1.00 0.00 C ATOM 664 CG1 ILE A 52 -3.221 -0.513 7.625 1.00 0.00 C ATOM 665 CG2 ILE A 52 -5.098 -1.749 8.801 1.00 0.00 C ATOM 666 CD1 ILE A 52 -2.709 0.730 8.355 1.00 0.00 C ATOM 0 H ILE A 52 -4.734 1.006 5.957 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.967 -1.837 6.059 1.00 0.00 H new ATOM 0 HB ILE A 52 -5.110 0.284 8.186 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.721 -1.400 8.015 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.972 -0.446 6.566 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.605 -1.542 9.751 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.178 -1.764 8.948 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.770 -2.718 8.425 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.630 0.811 8.222 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -3.193 1.617 7.946 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.939 0.648 9.417 1.00 0.00 H new ATOM 677 N TYR A 53 -7.624 -0.109 6.953 1.00 0.00 N ATOM 678 CA TYR A 53 -9.067 -0.191 7.098 1.00 0.00 C ATOM 679 C TYR A 53 -9.698 -0.908 5.903 1.00 0.00 C ATOM 680 O TYR A 53 -10.572 -1.757 6.075 1.00 0.00 O ATOM 681 CB TYR A 53 -9.569 1.254 7.133 1.00 0.00 C ATOM 682 CG TYR A 53 -10.054 1.712 8.509 1.00 0.00 C ATOM 683 CD1 TYR A 53 -9.147 1.915 9.528 1.00 0.00 C ATOM 684 CD2 TYR A 53 -11.400 1.920 8.732 1.00 0.00 C ATOM 685 CE1 TYR A 53 -9.603 2.346 10.825 1.00 0.00 C ATOM 686 CE2 TYR A 53 -11.857 2.350 10.029 1.00 0.00 C ATOM 687 CZ TYR A 53 -10.936 2.541 11.011 1.00 0.00 C ATOM 688 OH TYR A 53 -11.367 2.948 12.235 1.00 0.00 O ATOM 0 H TYR A 53 -7.222 0.799 7.188 1.00 0.00 H new ATOM 0 HA TYR A 53 -9.332 -0.748 7.997 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -8.767 1.914 6.804 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -10.384 1.362 6.418 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -8.094 1.751 9.354 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -12.111 1.760 7.934 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -8.903 2.510 11.631 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -12.907 2.517 10.217 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.342 3.048 12.222 1.00 0.00 H new ATOM 697 N LYS A 54 -9.231 -0.541 4.719 1.00 0.00 N ATOM 698 CA LYS A 54 -9.738 -1.140 3.496 1.00 0.00 C ATOM 699 C LYS A 54 -9.319 -2.610 3.440 1.00 0.00 C ATOM 700 O LYS A 54 -10.167 -3.501 3.422 1.00 0.00 O ATOM 701 CB LYS A 54 -9.295 -0.327 2.277 1.00 0.00 C ATOM 702 CG LYS A 54 -10.226 0.865 2.046 1.00 0.00 C ATOM 703 CD LYS A 54 -10.009 1.468 0.657 1.00 0.00 C ATOM 704 CE LYS A 54 -10.249 2.979 0.670 1.00 0.00 C ATOM 705 NZ LYS A 54 -11.695 3.274 0.550 1.00 0.00 N ATOM 0 H LYS A 54 -8.507 0.164 4.580 1.00 0.00 H new ATOM 0 HA LYS A 54 -10.828 -1.119 3.486 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.274 0.027 2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.288 -0.965 1.393 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.263 0.547 2.150 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.047 1.624 2.808 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.993 1.261 0.322 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.683 0.996 -0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -9.860 3.407 1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.707 3.447 -0.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.841 4.304 0.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.056 2.882 -0.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.204 2.844 1.348 1.00 0.00 H new ATOM 715 N LEU A 55 -8.011 -2.818 3.416 1.00 0.00 N ATOM 716 CA LEU A 55 -7.469 -4.166 3.362 1.00 0.00 C ATOM 717 C LEU A 55 -8.236 -5.059 4.340 1.00 0.00 C ATOM 718 O LEU A 55 -8.874 -6.028 3.930 1.00 0.00 O ATOM 719 CB LEU A 55 -5.958 -4.146 3.604 1.00 0.00 C ATOM 720 CG LEU A 55 -5.132 -3.316 2.619 1.00 0.00 C ATOM 721 CD1 LEU A 55 -3.956 -2.638 3.325 1.00 0.00 C ATOM 722 CD2 LEU A 55 -4.676 -4.168 1.433 1.00 0.00 C ATOM 0 H LEU A 55 -7.311 -2.077 3.433 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.604 -4.591 2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.776 -3.767 4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.592 -5.173 3.579 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.767 -2.525 2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.385 -2.055 2.603 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.332 -1.979 4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.311 -3.397 3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.091 -3.554 0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -4.064 -4.995 1.793 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.548 -4.563 0.912 1.00 0.00 H new ATOM 733 N LYS A 56 -8.150 -4.700 5.612 1.00 0.00 N ATOM 734 CA LYS A 56 -8.828 -5.457 6.650 1.00 0.00 C ATOM 735 C LYS A 56 -10.228 -5.838 6.165 1.00 0.00 C ATOM 736 O LYS A 56 -10.569 -7.018 6.106 1.00 0.00 O ATOM 737 CB LYS A 56 -8.824 -4.680 7.969 1.00 0.00 C ATOM 738 CG LYS A 56 -7.517 -4.903 8.732 1.00 0.00 C ATOM 739 CD LYS A 56 -7.791 -5.348 10.170 1.00 0.00 C ATOM 740 CE LYS A 56 -8.001 -4.140 11.087 1.00 0.00 C ATOM 741 NZ LYS A 56 -9.360 -3.584 10.909 1.00 0.00 N ATOM 0 H LYS A 56 -7.621 -3.895 5.947 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.296 -6.387 6.853 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -8.956 -3.617 7.769 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -9.667 -4.996 8.584 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.918 -5.657 8.222 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -6.933 -3.983 8.737 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.674 -5.986 10.195 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -6.956 -5.946 10.535 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.856 -4.435 12.126 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -7.257 -3.375 10.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -9.592 -2.969 11.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -9.396 -3.030 10.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -10.049 -4.361 10.857 1.00 0.00 H new ATOM 751 N SER A 57 -11.002 -4.816 5.832 1.00 0.00 N ATOM 752 CA SER A 57 -12.358 -5.029 5.354 1.00 0.00 C ATOM 753 C SER A 57 -12.385 -6.189 4.356 1.00 0.00 C ATOM 754 O SER A 57 -13.120 -7.157 4.544 1.00 0.00 O ATOM 755 CB SER A 57 -12.921 -3.760 4.710 1.00 0.00 C ATOM 756 OG SER A 57 -14.145 -3.354 5.313 1.00 0.00 O ATOM 0 H SER A 57 -10.716 -3.838 5.884 1.00 0.00 H new ATOM 0 HA SER A 57 -12.987 -5.279 6.209 1.00 0.00 H new ATOM 0 HB2 SER A 57 -12.191 -2.955 4.795 1.00 0.00 H new ATOM 0 HB3 SER A 57 -13.081 -3.934 3.646 1.00 0.00 H new ATOM 0 HG SER A 57 -14.471 -2.540 4.875 1.00 0.00 H new