USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 259 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 Set 1.1: A 23 SER OG : rot 133:sc= -0.418 USER MOD Set 1.2: A 38 MET CE :methyl -127:sc= -0.431 (180deg=-5.63!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.289 X(o=-0.29,f=0) USER MOD Single : A 26 ASN : amide:sc= -5.32! C(o=-5.3!,f=-4.6!) USER MOD Single : A 31 ASN : amide:sc= -3.55 K(o=-3.5,f=-4.9!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -25:sc= -2.39! USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.755 2.720 3.193 1.00 0.00 N ATOM 176 CA ALA A 13 -5.816 1.666 4.248 1.00 0.00 C ATOM 177 C ALA A 13 -5.152 0.381 3.745 1.00 0.00 C ATOM 178 O ALA A 13 -5.124 0.107 2.563 1.00 0.00 O ATOM 179 CB ALA A 13 -7.278 1.384 4.603 1.00 0.00 C ATOM 0 HA ALA A 13 -5.286 2.016 5.134 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.323 0.614 5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.745 2.296 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.808 1.040 3.715 1.00 0.00 H new ATOM 185 N ASP A 14 -4.630 -0.415 4.639 1.00 0.00 N ATOM 186 CA ASP A 14 -3.985 -1.691 4.216 1.00 0.00 C ATOM 187 C ASP A 14 -5.065 -2.678 3.775 1.00 0.00 C ATOM 188 O ASP A 14 -6.102 -2.789 4.397 1.00 0.00 O ATOM 189 CB ASP A 14 -3.204 -2.282 5.392 1.00 0.00 C ATOM 190 CG ASP A 14 -1.992 -1.405 5.692 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.517 -0.752 4.778 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.550 -1.408 6.829 1.00 0.00 O ATOM 0 H ASP A 14 -4.622 -0.237 5.643 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.303 -1.500 3.388 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.845 -2.348 6.271 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.882 -3.296 5.155 1.00 0.00 H new ATOM 197 N GLU A 15 -4.839 -3.398 2.713 1.00 0.00 N ATOM 198 CA GLU A 15 -5.872 -4.369 2.259 1.00 0.00 C ATOM 199 C GLU A 15 -6.137 -5.377 3.374 1.00 0.00 C ATOM 200 O GLU A 15 -5.233 -5.822 4.054 1.00 0.00 O ATOM 201 CB GLU A 15 -5.389 -5.112 1.009 1.00 0.00 C ATOM 202 CG GLU A 15 -6.353 -4.858 -0.158 1.00 0.00 C ATOM 203 CD GLU A 15 -6.759 -6.193 -0.786 1.00 0.00 C ATOM 204 OE1 GLU A 15 -6.952 -7.142 -0.043 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.876 -6.243 -1.999 1.00 0.00 O ATOM 0 H GLU A 15 -3.993 -3.358 2.145 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.788 -3.829 2.018 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.386 -4.778 0.742 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.326 -6.181 1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.237 -4.327 0.196 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.877 -4.223 -0.905 1.00 0.00 H new ATOM 212 N LYS A 16 -7.372 -5.740 3.569 1.00 0.00 N ATOM 213 CA LYS A 16 -7.701 -6.716 4.642 1.00 0.00 C ATOM 214 C LYS A 16 -7.552 -8.143 4.112 1.00 0.00 C ATOM 215 O LYS A 16 -7.320 -9.071 4.863 1.00 0.00 O ATOM 216 CB LYS A 16 -9.137 -6.486 5.112 1.00 0.00 C ATOM 217 CG LYS A 16 -10.115 -6.843 3.992 1.00 0.00 C ATOM 218 CD LYS A 16 -11.535 -6.523 4.454 1.00 0.00 C ATOM 219 CE LYS A 16 -12.547 -7.183 3.517 1.00 0.00 C ATOM 220 NZ LYS A 16 -13.708 -6.270 3.323 1.00 0.00 N ATOM 0 H LYS A 16 -8.170 -5.402 3.030 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.017 -6.577 5.479 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.342 -7.094 5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.271 -5.445 5.405 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.876 -6.280 3.090 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.030 -7.900 3.740 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.684 -6.879 5.473 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.688 -5.444 4.467 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.080 -7.405 2.557 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.882 -8.132 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.398 -6.717 2.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.157 -6.080 4.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.380 -5.375 2.906 1.00 0.00 H new ATOM 234 N ASN A 17 -7.682 -8.333 2.825 1.00 0.00 N ATOM 235 CA ASN A 17 -7.545 -9.707 2.266 1.00 0.00 C ATOM 236 C ASN A 17 -6.079 -9.980 1.914 1.00 0.00 C ATOM 237 O ASN A 17 -5.689 -11.106 1.680 1.00 0.00 O ATOM 238 CB ASN A 17 -8.400 -9.837 1.004 1.00 0.00 C ATOM 239 CG ASN A 17 -9.860 -9.540 1.347 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.443 -10.187 2.193 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.476 -8.573 0.724 1.00 0.00 N ATOM 0 H ASN A 17 -7.876 -7.601 2.142 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.880 -10.429 3.010 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.047 -9.145 0.239 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.309 -10.842 0.592 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.448 -8.360 0.948 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.985 -8.030 0.013 1.00 0.00 H new ATOM 248 N PHE A 18 -5.262 -8.963 1.884 1.00 0.00 N ATOM 249 CA PHE A 18 -3.823 -9.180 1.555 1.00 0.00 C ATOM 250 C PHE A 18 -2.999 -9.015 2.828 1.00 0.00 C ATOM 251 O PHE A 18 -3.123 -8.035 3.535 1.00 0.00 O ATOM 252 CB PHE A 18 -3.367 -8.152 0.514 1.00 0.00 C ATOM 253 CG PHE A 18 -1.956 -8.469 0.066 1.00 0.00 C ATOM 254 CD1 PHE A 18 -0.865 -7.958 0.779 1.00 0.00 C ATOM 255 CD2 PHE A 18 -1.741 -9.264 -1.067 1.00 0.00 C ATOM 256 CE1 PHE A 18 0.441 -8.244 0.361 1.00 0.00 C ATOM 257 CE2 PHE A 18 -0.435 -9.550 -1.484 1.00 0.00 C ATOM 258 CZ PHE A 18 0.656 -9.039 -0.770 1.00 0.00 C ATOM 0 H PHE A 18 -5.526 -7.996 2.072 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.686 -10.182 1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.042 -8.164 -0.342 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.407 -7.149 0.938 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.030 -7.343 1.651 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.582 -9.656 -1.619 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.282 -7.851 0.912 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.269 -10.165 -2.356 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.663 -9.259 -1.092 1.00 0.00 H new ATOM 268 N ASP A 19 -2.156 -9.962 3.130 1.00 0.00 N ATOM 269 CA ASP A 19 -1.336 -9.840 4.362 1.00 0.00 C ATOM 270 C ASP A 19 -0.170 -8.898 4.084 1.00 0.00 C ATOM 271 O ASP A 19 0.765 -9.229 3.383 1.00 0.00 O ATOM 272 CB ASP A 19 -0.813 -11.214 4.772 1.00 0.00 C ATOM 273 CG ASP A 19 -0.153 -11.117 6.150 1.00 0.00 C ATOM 274 OD1 ASP A 19 -0.177 -10.040 6.722 1.00 0.00 O ATOM 275 OD2 ASP A 19 0.360 -12.124 6.608 1.00 0.00 O ATOM 0 H ASP A 19 -2.001 -10.808 2.581 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.943 -9.441 5.175 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.631 -11.934 4.798 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.094 -11.576 4.037 1.00 0.00 H new ATOM 280 N CYS A 20 -0.234 -7.719 4.627 1.00 0.00 N ATOM 281 CA CYS A 20 0.852 -6.728 4.406 1.00 0.00 C ATOM 282 C CYS A 20 2.016 -7.027 5.347 1.00 0.00 C ATOM 283 O CYS A 20 3.166 -6.846 5.001 1.00 0.00 O ATOM 284 CB CYS A 20 0.305 -5.329 4.685 1.00 0.00 C ATOM 285 SG CYS A 20 -1.323 -5.164 3.912 1.00 0.00 S ATOM 0 H CYS A 20 -0.998 -7.396 5.220 1.00 0.00 H new ATOM 0 HA CYS A 20 1.206 -6.786 3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.230 -5.162 5.760 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.986 -4.574 4.292 1.00 0.00 H new ATOM 290 N ARG A 21 1.732 -7.486 6.536 1.00 0.00 N ATOM 291 CA ARG A 21 2.830 -7.795 7.490 1.00 0.00 C ATOM 292 C ARG A 21 3.731 -8.857 6.867 1.00 0.00 C ATOM 293 O ARG A 21 4.941 -8.764 6.904 1.00 0.00 O ATOM 294 CB ARG A 21 2.230 -8.328 8.795 1.00 0.00 C ATOM 295 CG ARG A 21 3.255 -8.226 9.931 1.00 0.00 C ATOM 296 CD ARG A 21 4.225 -9.411 9.884 1.00 0.00 C ATOM 297 NE ARG A 21 5.034 -9.429 11.137 1.00 0.00 N ATOM 298 CZ ARG A 21 5.965 -8.534 11.325 1.00 0.00 C ATOM 299 NH1 ARG A 21 6.186 -7.621 10.419 1.00 0.00 N ATOM 300 NH2 ARG A 21 6.671 -8.547 12.423 1.00 0.00 N ATOM 0 H ARG A 21 0.789 -7.659 6.885 1.00 0.00 H new ATOM 0 HA ARG A 21 3.410 -6.897 7.703 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.335 -7.760 9.051 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.923 -9.366 8.665 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.809 -7.291 9.847 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.741 -8.206 10.892 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.673 -10.345 9.779 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.878 -9.328 9.016 1.00 0.00 H new ATOM 0 HE ARG A 21 4.860 -10.141 11.847 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.631 -7.607 9.563 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.914 -6.922 10.567 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.495 -9.257 13.134 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.399 -7.847 12.570 1.00 0.00 H new ATOM 314 N ARG A 22 3.147 -9.862 6.277 1.00 0.00 N ATOM 315 CA ARG A 22 3.968 -10.922 5.640 1.00 0.00 C ATOM 316 C ARG A 22 4.725 -10.337 4.452 1.00 0.00 C ATOM 317 O ARG A 22 5.909 -10.544 4.293 1.00 0.00 O ATOM 318 CB ARG A 22 3.051 -12.044 5.162 1.00 0.00 C ATOM 319 CG ARG A 22 3.674 -12.712 3.941 1.00 0.00 C ATOM 320 CD ARG A 22 2.947 -14.023 3.655 1.00 0.00 C ATOM 321 NE ARG A 22 3.588 -14.710 2.500 1.00 0.00 N ATOM 322 CZ ARG A 22 2.921 -15.609 1.829 1.00 0.00 C ATOM 323 NH1 ARG A 22 1.694 -15.896 2.166 1.00 0.00 N ATOM 324 NH2 ARG A 22 3.481 -16.224 0.822 1.00 0.00 N ATOM 0 H ARG A 22 2.138 -9.993 6.210 1.00 0.00 H new ATOM 0 HA ARG A 22 4.684 -11.316 6.361 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.905 -12.775 5.957 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.068 -11.645 4.912 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.608 -12.051 3.077 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.733 -12.901 4.117 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.976 -14.666 4.535 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.897 -13.828 3.437 1.00 0.00 H new ATOM 0 HE ARG A 22 4.545 -14.479 2.234 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.256 -15.418 2.954 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.172 -16.598 1.642 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.441 -16.002 0.559 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.958 -16.926 0.299 1.00 0.00 H new ATOM 338 N SER A 23 4.050 -9.604 3.615 1.00 0.00 N ATOM 339 CA SER A 23 4.738 -9.004 2.444 1.00 0.00 C ATOM 340 C SER A 23 5.726 -7.940 2.930 1.00 0.00 C ATOM 341 O SER A 23 6.782 -7.756 2.360 1.00 0.00 O ATOM 342 CB SER A 23 3.699 -8.377 1.517 1.00 0.00 C ATOM 343 OG SER A 23 3.100 -7.262 2.161 1.00 0.00 O ATOM 0 H SER A 23 3.055 -9.395 3.691 1.00 0.00 H new ATOM 0 HA SER A 23 5.284 -9.773 1.897 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.170 -8.063 0.586 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.938 -9.112 1.257 1.00 0.00 H new ATOM 0 HG SER A 23 3.079 -6.500 1.545 1.00 0.00 H new ATOM 349 N LEU A 24 5.391 -7.238 3.981 1.00 0.00 N ATOM 350 CA LEU A 24 6.320 -6.190 4.499 1.00 0.00 C ATOM 351 C LEU A 24 7.611 -6.835 5.002 1.00 0.00 C ATOM 352 O LEU A 24 8.698 -6.421 4.650 1.00 0.00 O ATOM 353 CB LEU A 24 5.661 -5.441 5.659 1.00 0.00 C ATOM 354 CG LEU A 24 6.636 -4.395 6.208 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.745 -3.223 5.233 1.00 0.00 C ATOM 356 CD2 LEU A 24 6.134 -3.889 7.560 1.00 0.00 C ATOM 0 H LEU A 24 4.520 -7.344 4.501 1.00 0.00 H new ATOM 0 HA LEU A 24 6.548 -5.496 3.689 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.744 -4.958 5.321 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.380 -6.141 6.446 1.00 0.00 H new ATOM 0 HG LEU A 24 7.618 -4.851 6.331 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.440 -2.483 5.630 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.109 -3.583 4.271 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.764 -2.766 5.102 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.828 -3.145 7.950 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.149 -3.438 7.437 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.066 -4.723 8.258 1.00 0.00 H new ATOM 368 N ARG A 25 7.505 -7.839 5.832 1.00 0.00 N ATOM 369 CA ARG A 25 8.735 -8.498 6.363 1.00 0.00 C ATOM 370 C ARG A 25 9.465 -9.196 5.218 1.00 0.00 C ATOM 371 O ARG A 25 10.658 -9.419 5.269 1.00 0.00 O ATOM 372 CB ARG A 25 8.361 -9.522 7.441 1.00 0.00 C ATOM 373 CG ARG A 25 7.552 -10.660 6.817 1.00 0.00 C ATOM 374 CD ARG A 25 7.015 -11.578 7.919 1.00 0.00 C ATOM 375 NE ARG A 25 6.313 -12.737 7.296 1.00 0.00 N ATOM 376 CZ ARG A 25 5.501 -13.469 8.009 1.00 0.00 C ATOM 377 NH1 ARG A 25 5.301 -13.186 9.268 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.889 -14.484 7.461 1.00 0.00 N ATOM 0 H ARG A 25 6.624 -8.230 6.164 1.00 0.00 H new ATOM 0 HA ARG A 25 9.385 -7.744 6.807 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.263 -9.918 7.908 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.781 -9.040 8.228 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.725 -10.254 6.234 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.178 -11.229 6.129 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.834 -11.929 8.547 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.331 -11.028 8.565 1.00 0.00 H new ATOM 0 HE ARG A 25 6.468 -12.958 6.312 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.779 -12.393 9.695 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.666 -13.758 9.825 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.046 -14.704 6.477 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.254 -15.057 8.017 1.00 0.00 H new ATOM 392 N ASN A 26 8.752 -9.539 4.184 1.00 0.00 N ATOM 393 CA ASN A 26 9.389 -10.222 3.027 1.00 0.00 C ATOM 394 C ASN A 26 10.131 -9.192 2.175 1.00 0.00 C ATOM 395 O ASN A 26 10.766 -9.523 1.193 1.00 0.00 O ATOM 396 CB ASN A 26 8.300 -10.884 2.185 1.00 0.00 C ATOM 397 CG ASN A 26 7.668 -12.031 2.972 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.275 -12.573 3.875 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.463 -12.426 2.671 1.00 0.00 N ATOM 0 H ASN A 26 7.750 -9.375 4.090 1.00 0.00 H new ATOM 0 HA ASN A 26 10.094 -10.974 3.382 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.539 -10.152 1.916 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.724 -11.259 1.254 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.031 -13.189 3.193 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.952 -11.973 1.914 1.00 0.00 H new ATOM 406 N GLY A 27 10.056 -7.945 2.548 1.00 0.00 N ATOM 407 CA GLY A 27 10.753 -6.884 1.767 1.00 0.00 C ATOM 408 C GLY A 27 9.908 -6.514 0.549 1.00 0.00 C ATOM 409 O GLY A 27 10.405 -5.995 -0.431 1.00 0.00 O ATOM 0 H GLY A 27 9.540 -7.613 3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.916 -6.005 2.391 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.734 -7.236 1.449 1.00 0.00 H new ATOM 413 N ASP A 28 8.633 -6.777 0.604 1.00 0.00 N ATOM 414 CA ASP A 28 7.755 -6.438 -0.547 1.00 0.00 C ATOM 415 C ASP A 28 7.807 -4.927 -0.799 1.00 0.00 C ATOM 416 O ASP A 28 7.820 -4.479 -1.927 1.00 0.00 O ATOM 417 CB ASP A 28 6.322 -6.868 -0.234 1.00 0.00 C ATOM 418 CG ASP A 28 5.457 -6.704 -1.482 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.499 -5.634 -2.066 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.771 -7.650 -1.834 1.00 0.00 O ATOM 0 H ASP A 28 8.162 -7.212 1.397 1.00 0.00 H new ATOM 0 HA ASP A 28 8.098 -6.960 -1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.307 -7.906 0.098 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.920 -6.266 0.581 1.00 0.00 H new ATOM 425 N CYS A 29 7.846 -4.136 0.241 1.00 0.00 N ATOM 426 CA CYS A 29 7.909 -2.658 0.045 1.00 0.00 C ATOM 427 C CYS A 29 9.260 -2.303 -0.577 1.00 0.00 C ATOM 428 O CYS A 29 9.432 -1.253 -1.166 1.00 0.00 O ATOM 429 CB CYS A 29 7.774 -1.944 1.396 1.00 0.00 C ATOM 430 SG CYS A 29 6.367 -2.622 2.313 1.00 0.00 S ATOM 0 H CYS A 29 7.837 -4.447 1.212 1.00 0.00 H new ATOM 0 HA CYS A 29 7.096 -2.342 -0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.689 -2.066 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.636 -0.874 1.240 1.00 0.00 H new ATOM 435 N ASP A 30 10.225 -3.172 -0.439 1.00 0.00 N ATOM 436 CA ASP A 30 11.574 -2.898 -1.007 1.00 0.00 C ATOM 437 C ASP A 30 11.694 -3.528 -2.392 1.00 0.00 C ATOM 438 O ASP A 30 12.720 -3.438 -3.038 1.00 0.00 O ATOM 439 CB ASP A 30 12.634 -3.498 -0.085 1.00 0.00 C ATOM 440 CG ASP A 30 12.679 -2.697 1.216 1.00 0.00 C ATOM 441 OD1 ASP A 30 12.172 -1.587 1.220 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.220 -3.203 2.182 1.00 0.00 O ATOM 0 H ASP A 30 10.135 -4.065 0.046 1.00 0.00 H new ATOM 0 HA ASP A 30 11.719 -1.821 -1.091 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.402 -4.542 0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.609 -3.479 -0.572 1.00 0.00 H new ATOM 447 N ASN A 31 10.660 -4.164 -2.859 1.00 0.00 N ATOM 448 CA ASN A 31 10.729 -4.794 -4.201 1.00 0.00 C ATOM 449 C ASN A 31 10.027 -3.896 -5.215 1.00 0.00 C ATOM 450 O ASN A 31 8.833 -3.684 -5.157 1.00 0.00 O ATOM 451 CB ASN A 31 10.043 -6.154 -4.146 1.00 0.00 C ATOM 452 CG ASN A 31 10.364 -6.946 -5.412 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.007 -6.445 -6.313 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.940 -8.172 -5.513 1.00 0.00 N ATOM 0 H ASN A 31 9.772 -4.274 -2.370 1.00 0.00 H new ATOM 0 HA ASN A 31 11.769 -4.925 -4.501 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.377 -6.705 -3.267 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.965 -6.024 -4.050 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.147 -8.716 -6.351 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.401 -8.589 -4.755 1.00 0.00 H new ATOM 461 N ASP A 32 10.767 -3.360 -6.146 1.00 0.00 N ATOM 462 CA ASP A 32 10.157 -2.471 -7.166 1.00 0.00 C ATOM 463 C ASP A 32 9.050 -3.229 -7.897 1.00 0.00 C ATOM 464 O ASP A 32 8.050 -2.665 -8.292 1.00 0.00 O ATOM 465 CB ASP A 32 11.232 -2.034 -8.165 1.00 0.00 C ATOM 466 CG ASP A 32 12.275 -1.173 -7.447 1.00 0.00 C ATOM 467 OD1 ASP A 32 11.996 -0.731 -6.346 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.337 -0.971 -8.012 1.00 0.00 O ATOM 0 H ASP A 32 11.772 -3.502 -6.242 1.00 0.00 H new ATOM 0 HA ASP A 32 9.734 -1.590 -6.683 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.709 -2.908 -8.608 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.779 -1.471 -8.981 1.00 0.00 H new ATOM 473 N ASP A 33 9.226 -4.505 -8.078 1.00 0.00 N ATOM 474 CA ASP A 33 8.190 -5.311 -8.781 1.00 0.00 C ATOM 475 C ASP A 33 6.926 -5.398 -7.923 1.00 0.00 C ATOM 476 O ASP A 33 5.846 -5.644 -8.423 1.00 0.00 O ATOM 477 CB ASP A 33 8.728 -6.718 -9.038 1.00 0.00 C ATOM 478 CG ASP A 33 7.741 -7.482 -9.922 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.792 -6.869 -10.382 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.949 -8.667 -10.123 1.00 0.00 O ATOM 0 H ASP A 33 10.045 -5.028 -7.769 1.00 0.00 H new ATOM 0 HA ASP A 33 7.947 -4.832 -9.730 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.703 -6.664 -9.523 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.871 -7.244 -8.094 1.00 0.00 H new ATOM 485 N LYS A 34 7.050 -5.216 -6.636 1.00 0.00 N ATOM 486 CA LYS A 34 5.848 -5.305 -5.759 1.00 0.00 C ATOM 487 C LYS A 34 5.511 -3.921 -5.207 1.00 0.00 C ATOM 488 O LYS A 34 4.549 -3.749 -4.486 1.00 0.00 O ATOM 489 CB LYS A 34 6.135 -6.252 -4.599 1.00 0.00 C ATOM 490 CG LYS A 34 6.761 -7.537 -5.136 1.00 0.00 C ATOM 491 CD LYS A 34 6.775 -8.591 -4.031 1.00 0.00 C ATOM 492 CE LYS A 34 7.497 -9.843 -4.530 1.00 0.00 C ATOM 493 NZ LYS A 34 6.553 -10.996 -4.519 1.00 0.00 N ATOM 0 H LYS A 34 7.926 -5.011 -6.156 1.00 0.00 H new ATOM 0 HA LYS A 34 5.005 -5.680 -6.340 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.808 -5.777 -3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.213 -6.480 -4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.195 -7.900 -5.994 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.776 -7.343 -5.483 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.275 -8.198 -3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.755 -8.839 -3.737 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.877 -9.679 -5.538 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.357 -10.057 -3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.042 -11.849 -4.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.211 -11.155 -3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.746 -10.790 -5.141 1.00 0.00 H new ATOM 507 N LEU A 35 6.296 -2.933 -5.539 1.00 0.00 N ATOM 508 CA LEU A 35 6.011 -1.564 -5.030 1.00 0.00 C ATOM 509 C LEU A 35 4.602 -1.160 -5.444 1.00 0.00 C ATOM 510 O LEU A 35 3.834 -0.646 -4.653 1.00 0.00 O ATOM 511 CB LEU A 35 7.018 -0.573 -5.622 1.00 0.00 C ATOM 512 CG LEU A 35 8.271 -0.506 -4.743 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.284 0.455 -5.367 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.892 0.009 -3.355 1.00 0.00 C ATOM 0 H LEU A 35 7.118 -3.015 -6.138 1.00 0.00 H new ATOM 0 HA LEU A 35 6.094 -1.556 -3.943 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.289 -0.879 -6.633 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.565 0.415 -5.699 1.00 0.00 H new ATOM 0 HG LEU A 35 8.707 -1.502 -4.664 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.175 0.502 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.557 0.101 -6.361 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.843 1.449 -5.445 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.783 0.057 -2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.456 1.004 -3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.166 -0.666 -2.902 1.00 0.00 H new ATOM 526 N LEU A 36 4.251 -1.398 -6.673 1.00 0.00 N ATOM 527 CA LEU A 36 2.887 -1.039 -7.133 1.00 0.00 C ATOM 528 C LEU A 36 1.867 -1.892 -6.383 1.00 0.00 C ATOM 529 O LEU A 36 0.806 -1.431 -6.016 1.00 0.00 O ATOM 530 CB LEU A 36 2.770 -1.294 -8.637 1.00 0.00 C ATOM 531 CG LEU A 36 1.404 -0.814 -9.127 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.551 -0.164 -10.502 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.454 -2.007 -9.230 1.00 0.00 C ATOM 0 H LEU A 36 4.850 -1.826 -7.379 1.00 0.00 H new ATOM 0 HA LEU A 36 2.696 0.016 -6.935 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.564 -0.770 -9.169 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.892 -2.356 -8.848 1.00 0.00 H new ATOM 0 HG LEU A 36 1.003 -0.085 -8.423 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.576 0.177 -10.849 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.229 0.686 -10.432 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.953 -0.891 -11.207 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.521 -1.667 -9.579 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.858 -2.734 -9.934 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.346 -2.472 -8.250 1.00 0.00 H new ATOM 545 N GLU A 37 2.186 -3.134 -6.145 1.00 0.00 N ATOM 546 CA GLU A 37 1.238 -4.015 -5.417 1.00 0.00 C ATOM 547 C GLU A 37 1.004 -3.451 -4.018 1.00 0.00 C ATOM 548 O GLU A 37 -0.100 -3.430 -3.521 1.00 0.00 O ATOM 549 CB GLU A 37 1.842 -5.414 -5.293 1.00 0.00 C ATOM 550 CG GLU A 37 2.131 -5.973 -6.686 1.00 0.00 C ATOM 551 CD GLU A 37 2.623 -7.416 -6.563 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.903 -7.832 -5.450 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.711 -8.081 -7.583 1.00 0.00 O ATOM 0 H GLU A 37 3.063 -3.575 -6.424 1.00 0.00 H new ATOM 0 HA GLU A 37 0.295 -4.066 -5.961 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.761 -5.374 -4.708 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.155 -6.072 -4.761 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.230 -5.935 -7.299 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.883 -5.362 -7.186 1.00 0.00 H new ATOM 560 N MET A 38 2.040 -2.991 -3.378 1.00 0.00 N ATOM 561 CA MET A 38 1.871 -2.434 -2.011 1.00 0.00 C ATOM 562 C MET A 38 1.104 -1.116 -2.079 1.00 0.00 C ATOM 563 O MET A 38 0.188 -0.881 -1.316 1.00 0.00 O ATOM 564 CB MET A 38 3.244 -2.197 -1.398 1.00 0.00 C ATOM 565 CG MET A 38 3.926 -3.541 -1.161 1.00 0.00 C ATOM 566 SD MET A 38 3.010 -4.467 0.095 1.00 0.00 S ATOM 567 CE MET A 38 2.238 -5.660 -1.025 1.00 0.00 C ATOM 0 H MET A 38 2.993 -2.977 -3.741 1.00 0.00 H new ATOM 0 HA MET A 38 1.310 -3.138 -1.397 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.850 -1.580 -2.061 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.147 -1.654 -0.458 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.967 -4.109 -2.090 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.955 -3.387 -0.836 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.160 -5.664 -0.865 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.451 -5.381 -2.057 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.637 -6.655 -0.828 1.00 0.00 H new ATOM 577 N GLY A 39 1.460 -0.260 -2.993 1.00 0.00 N ATOM 578 CA GLY A 39 0.739 1.037 -3.113 1.00 0.00 C ATOM 579 C GLY A 39 -0.740 0.753 -3.356 1.00 0.00 C ATOM 580 O GLY A 39 -1.605 1.535 -3.015 1.00 0.00 O ATOM 0 H GLY A 39 2.217 -0.401 -3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.867 1.626 -2.205 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.151 1.624 -3.934 1.00 0.00 H new ATOM 584 N TYR A 40 -1.030 -0.369 -3.950 1.00 0.00 N ATOM 585 CA TYR A 40 -2.444 -0.725 -4.233 1.00 0.00 C ATOM 586 C TYR A 40 -3.005 -1.592 -3.102 1.00 0.00 C ATOM 587 O TYR A 40 -4.079 -1.346 -2.592 1.00 0.00 O ATOM 588 CB TYR A 40 -2.501 -1.504 -5.546 1.00 0.00 C ATOM 589 CG TYR A 40 -3.890 -2.056 -5.740 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.240 -3.272 -5.148 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.828 -1.349 -6.501 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.530 -3.789 -5.318 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.119 -1.865 -6.672 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.470 -3.086 -6.079 1.00 0.00 C ATOM 595 OH TYR A 40 -7.741 -3.596 -6.246 1.00 0.00 O ATOM 0 H TYR A 40 -0.342 -1.059 -4.253 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.040 0.184 -4.309 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.237 -0.853 -6.380 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.774 -2.316 -5.532 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.515 -3.814 -4.559 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.557 -0.408 -6.955 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.799 -4.730 -4.862 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.844 -1.322 -7.261 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.269 -2.984 -6.800 1.00 0.00 H new ATOM 605 N TYR A 41 -2.295 -2.615 -2.721 1.00 0.00 N ATOM 606 CA TYR A 41 -2.794 -3.509 -1.645 1.00 0.00 C ATOM 607 C TYR A 41 -2.477 -2.929 -0.262 1.00 0.00 C ATOM 608 O TYR A 41 -3.348 -2.804 0.573 1.00 0.00 O ATOM 609 CB TYR A 41 -2.133 -4.881 -1.785 1.00 0.00 C ATOM 610 CG TYR A 41 -2.699 -5.605 -2.987 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.982 -6.159 -2.923 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.940 -5.733 -4.160 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.510 -6.840 -4.025 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.469 -6.414 -5.267 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.754 -6.968 -5.197 1.00 0.00 C ATOM 616 OH TYR A 41 -4.275 -7.644 -6.283 1.00 0.00 O ATOM 0 H TYR A 41 -1.388 -2.870 -3.111 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.876 -3.601 -1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.055 -4.765 -1.894 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.301 -5.469 -0.883 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.567 -6.061 -2.020 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.949 -5.307 -4.211 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.501 -7.267 -3.972 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.887 -6.511 -6.171 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.623 -7.640 -7.014 1.00 0.00 H new ATOM 626 N CYS A 42 -1.243 -2.588 0.000 1.00 0.00 N ATOM 627 CA CYS A 42 -0.907 -2.042 1.348 1.00 0.00 C ATOM 628 C CYS A 42 -0.087 -0.760 1.229 1.00 0.00 C ATOM 629 O CYS A 42 1.091 -0.737 1.538 1.00 0.00 O ATOM 630 CB CYS A 42 -0.099 -3.080 2.122 1.00 0.00 C ATOM 631 SG CYS A 42 -0.907 -4.692 1.995 1.00 0.00 S ATOM 0 H CYS A 42 -0.462 -2.662 -0.652 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.836 -1.815 1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.914 -3.137 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.015 -2.785 3.168 1.00 0.00 H new ATOM 636 N PRO A 43 -0.705 0.310 0.810 1.00 0.00 N ATOM 637 CA PRO A 43 -0.020 1.628 0.672 1.00 0.00 C ATOM 638 C PRO A 43 0.419 2.180 2.031 1.00 0.00 C ATOM 639 O PRO A 43 1.434 2.839 2.154 1.00 0.00 O ATOM 640 CB PRO A 43 -1.086 2.531 0.046 1.00 0.00 C ATOM 641 CG PRO A 43 -2.390 1.890 0.387 1.00 0.00 C ATOM 642 CD PRO A 43 -2.123 0.390 0.427 1.00 0.00 C ATOM 0 HA PRO A 43 0.889 1.558 0.074 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.028 3.544 0.445 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.954 2.606 -1.033 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.760 2.246 1.348 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.150 2.131 -0.356 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.764 -0.114 1.150 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.306 -0.077 -0.541 1.00 0.00 H new ATOM 650 N VAL A 44 -0.352 1.917 3.049 1.00 0.00 N ATOM 651 CA VAL A 44 0.001 2.420 4.404 1.00 0.00 C ATOM 652 C VAL A 44 1.095 1.545 5.020 1.00 0.00 C ATOM 653 O VAL A 44 2.025 2.036 5.628 1.00 0.00 O ATOM 654 CB VAL A 44 -1.242 2.377 5.293 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.888 2.868 6.699 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.324 3.279 4.698 1.00 0.00 C ATOM 0 H VAL A 44 -1.214 1.374 3.000 1.00 0.00 H new ATOM 0 HA VAL A 44 0.367 3.444 4.324 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.610 1.352 5.350 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.776 2.836 7.330 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.117 2.226 7.125 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.518 3.892 6.644 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.211 3.249 5.331 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.953 4.302 4.640 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.580 2.929 3.698 1.00 0.00 H new ATOM 666 N THR A 45 0.986 0.253 4.883 1.00 0.00 N ATOM 667 CA THR A 45 2.014 -0.650 5.478 1.00 0.00 C ATOM 668 C THR A 45 3.393 -0.379 4.876 1.00 0.00 C ATOM 669 O THR A 45 4.396 -0.471 5.553 1.00 0.00 O ATOM 670 CB THR A 45 1.643 -2.108 5.220 1.00 0.00 C ATOM 671 OG1 THR A 45 0.346 -2.371 5.735 1.00 0.00 O ATOM 672 CG2 THR A 45 2.667 -3.010 5.908 1.00 0.00 C ATOM 0 H THR A 45 0.230 -0.218 4.385 1.00 0.00 H new ATOM 0 HA THR A 45 2.048 -0.457 6.550 1.00 0.00 H new ATOM 0 HB THR A 45 1.643 -2.304 4.148 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.147 -1.740 6.457 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.410 -4.054 5.729 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.659 -2.806 5.506 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.663 -2.814 6.980 1.00 0.00 H new ATOM 680 N CYS A 46 3.464 -0.071 3.613 1.00 0.00 N ATOM 681 CA CYS A 46 4.798 0.173 2.998 1.00 0.00 C ATOM 682 C CYS A 46 5.211 1.635 3.188 1.00 0.00 C ATOM 683 O CYS A 46 6.323 2.016 2.880 1.00 0.00 O ATOM 684 CB CYS A 46 4.751 -0.174 1.510 1.00 0.00 C ATOM 685 SG CYS A 46 4.734 -1.975 1.316 1.00 0.00 S ATOM 0 H CYS A 46 2.666 0.022 2.985 1.00 0.00 H new ATOM 0 HA CYS A 46 5.536 -0.461 3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.863 0.261 1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.615 0.250 0.998 1.00 0.00 H new ATOM 690 N GLY A 47 4.342 2.451 3.720 1.00 0.00 N ATOM 691 CA GLY A 47 4.710 3.879 3.953 1.00 0.00 C ATOM 692 C GLY A 47 4.564 4.697 2.669 1.00 0.00 C ATOM 693 O GLY A 47 5.319 5.617 2.423 1.00 0.00 O ATOM 0 H GLY A 47 3.397 2.193 4.003 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.074 4.300 4.732 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.737 3.940 4.313 1.00 0.00 H new ATOM 697 N PHE A 48 3.589 4.397 1.855 1.00 0.00 N ATOM 698 CA PHE A 48 3.398 5.193 0.612 1.00 0.00 C ATOM 699 C PHE A 48 2.189 6.094 0.812 1.00 0.00 C ATOM 700 O PHE A 48 1.936 7.004 0.049 1.00 0.00 O ATOM 701 CB PHE A 48 3.151 4.261 -0.574 1.00 0.00 C ATOM 702 CG PHE A 48 4.283 3.266 -0.704 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.575 3.587 -0.255 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.041 2.024 -1.295 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.614 2.663 -0.397 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.083 1.101 -1.437 1.00 0.00 C ATOM 707 CZ PHE A 48 6.369 1.421 -0.989 1.00 0.00 C ATOM 0 H PHE A 48 2.921 3.640 1.996 1.00 0.00 H new ATOM 0 HA PHE A 48 4.289 5.787 0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.207 3.733 -0.440 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.063 4.844 -1.491 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.765 4.548 0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.049 1.776 -1.643 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.606 2.909 -0.049 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.894 0.140 -1.893 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.173 0.708 -1.101 1.00 0.00 H new ATOM 717 N CYS A 49 1.450 5.846 1.853 1.00 0.00 N ATOM 718 CA CYS A 49 0.257 6.682 2.139 1.00 0.00 C ATOM 719 C CYS A 49 -0.030 6.647 3.638 1.00 0.00 C ATOM 720 O CYS A 49 0.626 5.954 4.389 1.00 0.00 O ATOM 721 CB CYS A 49 -0.949 6.143 1.374 1.00 0.00 C ATOM 722 SG CYS A 49 -2.144 7.482 1.131 1.00 0.00 S ATOM 0 H CYS A 49 1.623 5.095 2.522 1.00 0.00 H new ATOM 0 HA CYS A 49 0.448 7.708 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.634 5.741 0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.409 5.324 1.927 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.174 7.031 0.478 1.00 0.00 H new