USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 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 31 ASN : amide:sc= -2.97 K(o=-3.3,f=-4.4!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -154:sc= -0.336 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.922 K(o=-0.92,f=-0.095) USER MOD Single : A 23 SER OG : rot -166:sc= 1.24 USER MOD Single : A 26 ASN : amide:sc= -5.26! C(o=-5.3!,f=-5.6!) USER MOD Single : A 38 MET CE :methyl -126:sc= -1.55 (180deg=-8.25!) 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 -31:sc= -3.62! USER MOD Single : A 49 CYS SG : rot 180:sc= -1.31 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.877 2.439 3.078 1.00 0.00 N ATOM 176 CA ALA A 13 -5.915 1.439 4.171 1.00 0.00 C ATOM 177 C ALA A 13 -5.287 0.130 3.696 1.00 0.00 C ATOM 178 O ALA A 13 -5.344 -0.207 2.529 1.00 0.00 O ATOM 179 CB ALA A 13 -7.367 1.209 4.577 1.00 0.00 C ATOM 0 HA ALA A 13 -5.350 1.804 5.029 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.408 0.474 5.381 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.802 2.148 4.920 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.930 0.840 3.720 1.00 0.00 H new ATOM 185 N ASP A 14 -4.694 -0.618 4.586 1.00 0.00 N ATOM 186 CA ASP A 14 -4.074 -1.904 4.167 1.00 0.00 C ATOM 187 C ASP A 14 -5.170 -2.870 3.730 1.00 0.00 C ATOM 188 O ASP A 14 -6.185 -3.014 4.380 1.00 0.00 O ATOM 189 CB ASP A 14 -3.281 -2.507 5.330 1.00 0.00 C ATOM 190 CG ASP A 14 -2.098 -1.595 5.650 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.631 -0.928 4.743 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.673 -1.584 6.794 1.00 0.00 O ATOM 0 H ASP A 14 -4.613 -0.395 5.578 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.393 -1.724 3.335 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.921 -2.615 6.206 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.928 -3.504 5.068 1.00 0.00 H new ATOM 197 N GLU A 15 -4.972 -3.531 2.627 1.00 0.00 N ATOM 198 CA GLU A 15 -6.001 -4.487 2.139 1.00 0.00 C ATOM 199 C GLU A 15 -6.208 -5.580 3.187 1.00 0.00 C ATOM 200 O GLU A 15 -5.269 -6.061 3.786 1.00 0.00 O ATOM 201 CB GLU A 15 -5.520 -5.112 0.833 1.00 0.00 C ATOM 202 CG GLU A 15 -6.273 -4.486 -0.346 1.00 0.00 C ATOM 203 CD GLU A 15 -6.293 -2.960 -0.205 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.486 -2.439 0.547 1.00 0.00 O ATOM 205 OE2 GLU A 15 -7.121 -2.340 -0.851 1.00 0.00 O ATOM 0 H GLU A 15 -4.141 -3.451 2.041 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.943 -3.966 1.968 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.448 -4.955 0.717 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.685 -6.189 0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.794 -4.766 -1.284 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.293 -4.869 -0.382 1.00 0.00 H new ATOM 212 N LYS A 16 -7.427 -5.975 3.416 1.00 0.00 N ATOM 213 CA LYS A 16 -7.685 -7.033 4.429 1.00 0.00 C ATOM 214 C LYS A 16 -7.420 -8.411 3.821 1.00 0.00 C ATOM 215 O LYS A 16 -7.078 -9.350 4.513 1.00 0.00 O ATOM 216 CB LYS A 16 -9.138 -6.947 4.888 1.00 0.00 C ATOM 217 CG LYS A 16 -10.066 -7.310 3.733 1.00 0.00 C ATOM 218 CD LYS A 16 -11.510 -7.054 4.165 1.00 0.00 C ATOM 219 CE LYS A 16 -12.470 -7.659 3.146 1.00 0.00 C ATOM 220 NZ LYS A 16 -13.365 -6.590 2.621 1.00 0.00 N ATOM 0 H LYS A 16 -8.256 -5.611 2.946 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.022 -6.887 5.281 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.305 -7.623 5.727 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.359 -5.940 5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.824 -6.715 2.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.934 -8.356 3.457 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.687 -7.489 5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.688 -5.982 4.254 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.911 -8.116 2.329 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.061 -8.449 3.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.022 -6.998 1.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.906 -6.174 3.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.793 -5.851 2.165 1.00 0.00 H new ATOM 234 N ASN A 17 -7.585 -8.544 2.536 1.00 0.00 N ATOM 235 CA ASN A 17 -7.354 -9.867 1.887 1.00 0.00 C ATOM 236 C ASN A 17 -5.879 -10.018 1.511 1.00 0.00 C ATOM 237 O ASN A 17 -5.466 -11.038 0.997 1.00 0.00 O ATOM 238 CB ASN A 17 -8.212 -9.965 0.632 1.00 0.00 C ATOM 239 CG ASN A 17 -9.675 -9.734 1.004 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.217 -10.423 1.846 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.338 -8.776 0.420 1.00 0.00 N ATOM 0 H ASN A 17 -7.870 -7.795 1.905 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.624 -10.661 2.583 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.890 -9.226 -0.102 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.092 -10.945 0.171 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.312 -8.604 0.669 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.883 -8.198 -0.287 1.00 0.00 H new ATOM 248 N PHE A 18 -5.080 -9.017 1.764 1.00 0.00 N ATOM 249 CA PHE A 18 -3.633 -9.120 1.423 1.00 0.00 C ATOM 250 C PHE A 18 -2.818 -9.128 2.720 1.00 0.00 C ATOM 251 O PHE A 18 -3.022 -8.305 3.591 1.00 0.00 O ATOM 252 CB PHE A 18 -3.217 -7.926 0.558 1.00 0.00 C ATOM 253 CG PHE A 18 -1.844 -8.176 -0.024 1.00 0.00 C ATOM 254 CD1 PHE A 18 -0.702 -7.803 0.690 1.00 0.00 C ATOM 255 CD2 PHE A 18 -1.715 -8.775 -1.286 1.00 0.00 C ATOM 256 CE1 PHE A 18 0.569 -8.029 0.150 1.00 0.00 C ATOM 257 CE2 PHE A 18 -0.443 -9.000 -1.825 1.00 0.00 C ATOM 258 CZ PHE A 18 0.698 -8.628 -1.108 1.00 0.00 C ATOM 0 H PHE A 18 -5.366 -8.136 2.191 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.451 -10.039 0.866 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.941 -7.775 -0.243 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.209 -7.015 1.157 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.801 -7.339 1.660 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.596 -9.062 -1.841 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.450 -7.741 0.704 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.343 -9.462 -2.796 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.679 -8.803 -1.525 1.00 0.00 H new ATOM 268 N ASP A 19 -1.903 -10.046 2.858 1.00 0.00 N ATOM 269 CA ASP A 19 -1.081 -10.098 4.100 1.00 0.00 C ATOM 270 C ASP A 19 0.039 -9.062 3.999 1.00 0.00 C ATOM 271 O ASP A 19 1.139 -9.356 3.576 1.00 0.00 O ATOM 272 CB ASP A 19 -0.487 -11.498 4.261 1.00 0.00 C ATOM 273 CG ASP A 19 -1.615 -12.513 4.449 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.743 -12.088 4.639 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.333 -13.698 4.400 1.00 0.00 O ATOM 0 H ASP A 19 -1.688 -10.763 2.165 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.703 -9.876 4.967 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.106 -11.756 3.384 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.185 -11.523 5.119 1.00 0.00 H new ATOM 280 N CYS A 20 -0.244 -7.847 4.373 1.00 0.00 N ATOM 281 CA CYS A 20 0.785 -6.776 4.295 1.00 0.00 C ATOM 282 C CYS A 20 1.877 -7.037 5.328 1.00 0.00 C ATOM 283 O CYS A 20 3.039 -6.760 5.108 1.00 0.00 O ATOM 284 CB CYS A 20 0.113 -5.438 4.597 1.00 0.00 C ATOM 285 SG CYS A 20 -1.445 -5.342 3.682 1.00 0.00 S ATOM 0 H CYS A 20 -1.151 -7.548 4.732 1.00 0.00 H new ATOM 0 HA CYS A 20 1.231 -6.760 3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.072 -5.343 5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.768 -4.615 4.312 1.00 0.00 H new ATOM 290 N ARG A 21 1.507 -7.563 6.459 1.00 0.00 N ATOM 291 CA ARG A 21 2.511 -7.843 7.519 1.00 0.00 C ATOM 292 C ARG A 21 3.546 -8.831 6.984 1.00 0.00 C ATOM 293 O ARG A 21 4.739 -8.637 7.117 1.00 0.00 O ATOM 294 CB ARG A 21 1.787 -8.463 8.716 1.00 0.00 C ATOM 295 CG ARG A 21 2.633 -8.329 9.989 1.00 0.00 C ATOM 296 CD ARG A 21 3.953 -9.092 9.840 1.00 0.00 C ATOM 297 NE ARG A 21 4.580 -9.265 11.182 1.00 0.00 N ATOM 298 CZ ARG A 21 5.338 -8.323 11.675 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.562 -7.240 10.983 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.876 -8.467 12.857 1.00 0.00 N ATOM 0 H ARG A 21 0.547 -7.812 6.696 1.00 0.00 H new ATOM 0 HA ARG A 21 3.013 -6.923 7.818 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.824 -7.972 8.860 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.582 -9.515 8.518 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.835 -7.277 10.189 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.078 -8.715 10.844 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.774 -10.065 9.382 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.627 -8.548 9.179 1.00 0.00 H new ATOM 0 HE ARG A 21 4.417 -10.119 11.715 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.145 -7.130 10.059 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.154 -6.503 11.366 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.704 -9.316 13.396 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.468 -7.730 13.241 1.00 0.00 H new ATOM 314 N ARG A 22 3.093 -9.891 6.376 1.00 0.00 N ATOM 315 CA ARG A 22 4.037 -10.900 5.828 1.00 0.00 C ATOM 316 C ARG A 22 4.780 -10.311 4.631 1.00 0.00 C ATOM 317 O ARG A 22 5.985 -10.421 4.513 1.00 0.00 O ATOM 318 CB ARG A 22 3.247 -12.134 5.396 1.00 0.00 C ATOM 319 CG ARG A 22 3.946 -12.803 4.219 1.00 0.00 C ATOM 320 CD ARG A 22 3.359 -14.197 4.008 1.00 0.00 C ATOM 321 NE ARG A 22 1.966 -14.071 3.498 1.00 0.00 N ATOM 322 CZ ARG A 22 1.441 -15.033 2.794 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.142 -16.102 2.529 1.00 0.00 N ATOM 324 NH2 ARG A 22 0.220 -14.918 2.347 1.00 0.00 N ATOM 0 H ARG A 22 2.105 -10.102 6.235 1.00 0.00 H new ATOM 0 HA ARG A 22 4.764 -11.180 6.590 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.163 -12.834 6.227 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.233 -11.849 5.115 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.820 -12.203 3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.017 -12.872 4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.969 -14.758 3.300 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.367 -14.753 4.945 1.00 0.00 H new ATOM 0 HE ARG A 22 1.423 -13.232 3.700 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.099 -16.183 2.873 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.733 -16.857 1.978 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.320 -14.077 2.549 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.194 -15.669 1.795 1.00 0.00 H new ATOM 338 N SER A 23 4.072 -9.679 3.747 1.00 0.00 N ATOM 339 CA SER A 23 4.737 -9.070 2.570 1.00 0.00 C ATOM 340 C SER A 23 5.721 -8.001 3.050 1.00 0.00 C ATOM 341 O SER A 23 6.788 -7.828 2.494 1.00 0.00 O ATOM 342 CB SER A 23 3.676 -8.435 1.675 1.00 0.00 C ATOM 343 OG SER A 23 2.827 -9.453 1.163 1.00 0.00 O ATOM 0 H SER A 23 3.060 -9.557 3.788 1.00 0.00 H new ATOM 0 HA SER A 23 5.278 -9.831 2.007 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.093 -7.709 2.241 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.150 -7.894 0.856 1.00 0.00 H new ATOM 0 HG SER A 23 2.287 -9.090 0.430 1.00 0.00 H new ATOM 349 N LEU A 24 5.365 -7.279 4.080 1.00 0.00 N ATOM 350 CA LEU A 24 6.267 -6.213 4.601 1.00 0.00 C ATOM 351 C LEU A 24 7.568 -6.824 5.125 1.00 0.00 C ATOM 352 O LEU A 24 8.647 -6.384 4.788 1.00 0.00 O ATOM 353 CB LEU A 24 5.567 -5.478 5.743 1.00 0.00 C ATOM 354 CG LEU A 24 6.474 -4.358 6.254 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.478 -3.210 5.248 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.959 -3.857 7.604 1.00 0.00 C ATOM 0 H LEU A 24 4.484 -7.383 4.584 1.00 0.00 H new ATOM 0 HA LEU A 24 6.500 -5.521 3.792 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.619 -5.065 5.398 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.337 -6.173 6.551 1.00 0.00 H new ATOM 0 HG LEU A 24 7.488 -4.738 6.375 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.124 -2.411 5.611 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.849 -3.569 4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.464 -2.830 5.126 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.606 -3.059 7.967 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.944 -3.477 7.488 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.959 -4.678 8.321 1.00 0.00 H new ATOM 368 N ARG A 25 7.478 -7.835 5.945 1.00 0.00 N ATOM 369 CA ARG A 25 8.720 -8.457 6.475 1.00 0.00 C ATOM 370 C ARG A 25 9.435 -9.162 5.324 1.00 0.00 C ATOM 371 O ARG A 25 10.617 -9.434 5.383 1.00 0.00 O ATOM 372 CB ARG A 25 8.376 -9.466 7.576 1.00 0.00 C ATOM 373 CG ARG A 25 7.556 -10.608 6.982 1.00 0.00 C ATOM 374 CD ARG A 25 7.078 -11.541 8.096 1.00 0.00 C ATOM 375 NE ARG A 25 6.373 -12.702 7.487 1.00 0.00 N ATOM 376 CZ ARG A 25 7.055 -13.599 6.830 1.00 0.00 C ATOM 377 NH1 ARG A 25 8.351 -13.478 6.730 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.443 -14.609 6.275 1.00 0.00 N ATOM 0 H ARG A 25 6.605 -8.253 6.268 1.00 0.00 H new ATOM 0 HA ARG A 25 9.366 -7.691 6.903 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.289 -9.856 8.025 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.814 -8.976 8.371 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.700 -10.208 6.439 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.158 -11.164 6.264 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.926 -11.884 8.689 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.410 -11.008 8.773 1.00 0.00 H new ATOM 0 HE ARG A 25 5.362 -12.796 7.583 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.824 -12.686 7.164 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.890 -14.176 6.218 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.430 -14.698 6.355 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.978 -15.310 5.762 1.00 0.00 H new ATOM 392 N ASN A 26 8.720 -9.453 4.271 1.00 0.00 N ATOM 393 CA ASN A 26 9.350 -10.138 3.109 1.00 0.00 C ATOM 394 C ASN A 26 10.105 -9.117 2.259 1.00 0.00 C ATOM 395 O ASN A 26 10.723 -9.455 1.269 1.00 0.00 O ATOM 396 CB ASN A 26 8.264 -10.790 2.258 1.00 0.00 C ATOM 397 CG ASN A 26 7.621 -11.935 3.040 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.186 -12.421 3.999 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.456 -12.391 2.670 1.00 0.00 N ATOM 0 H ASN A 26 7.727 -9.245 4.166 1.00 0.00 H new ATOM 0 HA ASN A 26 10.044 -10.897 3.470 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.509 -10.053 1.986 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.692 -11.166 1.329 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.020 -13.155 3.186 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.981 -11.983 1.865 1.00 0.00 H new ATOM 406 N GLY A 27 10.057 -7.871 2.634 1.00 0.00 N ATOM 407 CA GLY A 27 10.769 -6.827 1.845 1.00 0.00 C ATOM 408 C GLY A 27 9.923 -6.448 0.633 1.00 0.00 C ATOM 409 O GLY A 27 10.421 -5.937 -0.353 1.00 0.00 O ATOM 0 H GLY A 27 9.555 -7.529 3.454 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.953 -5.949 2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.742 -7.199 1.522 1.00 0.00 H new ATOM 413 N ASP A 28 8.645 -6.695 0.695 1.00 0.00 N ATOM 414 CA ASP A 28 7.767 -6.349 -0.452 1.00 0.00 C ATOM 415 C ASP A 28 7.814 -4.835 -0.699 1.00 0.00 C ATOM 416 O ASP A 28 7.868 -4.386 -1.826 1.00 0.00 O ATOM 417 CB ASP A 28 6.335 -6.775 -0.131 1.00 0.00 C ATOM 418 CG ASP A 28 5.476 -6.660 -1.388 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.562 -5.638 -2.045 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.744 -7.595 -1.669 1.00 0.00 O ATOM 0 H ASP A 28 8.172 -7.122 1.492 1.00 0.00 H new ATOM 0 HA ASP A 28 8.111 -6.867 -1.348 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.323 -7.801 0.238 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.926 -6.147 0.661 1.00 0.00 H new ATOM 425 N CYS A 29 7.798 -4.043 0.344 1.00 0.00 N ATOM 426 CA CYS A 29 7.847 -2.562 0.152 1.00 0.00 C ATOM 427 C CYS A 29 9.186 -2.183 -0.479 1.00 0.00 C ATOM 428 O CYS A 29 9.347 -1.111 -1.030 1.00 0.00 O ATOM 429 CB CYS A 29 7.722 -1.857 1.505 1.00 0.00 C ATOM 430 SG CYS A 29 6.260 -2.471 2.375 1.00 0.00 S ATOM 0 H CYS A 29 7.753 -4.356 1.314 1.00 0.00 H new ATOM 0 HA CYS A 29 7.025 -2.257 -0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.615 -2.035 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.645 -0.779 1.360 1.00 0.00 H new ATOM 435 N ASP A 30 10.153 -3.052 -0.382 1.00 0.00 N ATOM 436 CA ASP A 30 11.497 -2.754 -0.955 1.00 0.00 C ATOM 437 C ASP A 30 11.643 -3.398 -2.339 1.00 0.00 C ATOM 438 O ASP A 30 12.672 -3.293 -2.976 1.00 0.00 O ATOM 439 CB ASP A 30 12.568 -3.320 -0.016 1.00 0.00 C ATOM 440 CG ASP A 30 12.569 -2.540 1.303 1.00 0.00 C ATOM 441 OD1 ASP A 30 12.004 -1.459 1.332 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.136 -3.038 2.262 1.00 0.00 O ATOM 0 H ASP A 30 10.070 -3.962 0.072 1.00 0.00 H new ATOM 0 HA ASP A 30 11.614 -1.675 -1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.375 -4.376 0.176 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.549 -3.256 -0.488 1.00 0.00 H new ATOM 447 N ASN A 31 10.627 -4.068 -2.810 1.00 0.00 N ATOM 448 CA ASN A 31 10.718 -4.724 -4.146 1.00 0.00 C ATOM 449 C ASN A 31 10.032 -3.854 -5.201 1.00 0.00 C ATOM 450 O ASN A 31 8.835 -3.659 -5.172 1.00 0.00 O ATOM 451 CB ASN A 31 10.018 -6.078 -4.066 1.00 0.00 C ATOM 452 CG ASN A 31 10.372 -6.925 -5.286 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.020 -6.460 -6.202 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.969 -8.165 -5.333 1.00 0.00 N ATOM 0 H ASN A 31 9.737 -4.190 -2.327 1.00 0.00 H new ATOM 0 HA ASN A 31 11.763 -4.855 -4.425 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.316 -6.597 -3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.939 -5.935 -4.013 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.198 -8.745 -6.140 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.425 -8.554 -4.563 1.00 0.00 H new ATOM 461 N ASP A 32 10.784 -3.328 -6.132 1.00 0.00 N ATOM 462 CA ASP A 32 10.178 -2.470 -7.192 1.00 0.00 C ATOM 463 C ASP A 32 9.081 -3.252 -7.909 1.00 0.00 C ATOM 464 O ASP A 32 8.090 -2.702 -8.350 1.00 0.00 O ATOM 465 CB ASP A 32 11.257 -2.055 -8.196 1.00 0.00 C ATOM 466 CG ASP A 32 12.241 -1.098 -7.517 1.00 0.00 C ATOM 467 OD1 ASP A 32 11.978 -0.713 -6.391 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.240 -0.770 -8.136 1.00 0.00 O ATOM 0 H ASP A 32 11.793 -3.456 -6.204 1.00 0.00 H new ATOM 0 HA ASP A 32 9.749 -1.577 -6.738 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.784 -2.935 -8.565 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.800 -1.572 -9.059 1.00 0.00 H new ATOM 473 N ASP A 33 9.255 -4.536 -8.029 1.00 0.00 N ATOM 474 CA ASP A 33 8.243 -5.374 -8.715 1.00 0.00 C ATOM 475 C ASP A 33 6.964 -5.462 -7.875 1.00 0.00 C ATOM 476 O ASP A 33 5.903 -5.759 -8.386 1.00 0.00 O ATOM 477 CB ASP A 33 8.825 -6.769 -8.904 1.00 0.00 C ATOM 478 CG ASP A 33 9.920 -6.725 -9.972 1.00 0.00 C ATOM 479 OD1 ASP A 33 10.094 -5.678 -10.575 1.00 0.00 O ATOM 480 OD2 ASP A 33 10.566 -7.740 -10.172 1.00 0.00 O ATOM 0 H ASP A 33 10.066 -5.044 -7.676 1.00 0.00 H new ATOM 0 HA ASP A 33 7.993 -4.931 -9.679 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.235 -7.134 -7.962 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.040 -7.465 -9.201 1.00 0.00 H new ATOM 485 N LYS A 34 7.049 -5.223 -6.594 1.00 0.00 N ATOM 486 CA LYS A 34 5.827 -5.311 -5.744 1.00 0.00 C ATOM 487 C LYS A 34 5.455 -3.921 -5.231 1.00 0.00 C ATOM 488 O LYS A 34 4.466 -3.746 -4.548 1.00 0.00 O ATOM 489 CB LYS A 34 6.098 -6.222 -4.549 1.00 0.00 C ATOM 490 CG LYS A 34 6.749 -7.516 -5.030 1.00 0.00 C ATOM 491 CD LYS A 34 6.724 -8.543 -3.896 1.00 0.00 C ATOM 492 CE LYS A 34 7.423 -9.823 -4.351 1.00 0.00 C ATOM 493 NZ LYS A 34 8.421 -10.235 -3.324 1.00 0.00 N ATOM 0 H LYS A 34 7.906 -4.972 -6.102 1.00 0.00 H new ATOM 0 HA LYS A 34 5.009 -5.715 -6.340 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.750 -5.718 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.166 -6.443 -4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.218 -7.903 -5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.776 -7.326 -5.343 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.221 -8.139 -3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.695 -8.760 -3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.691 -10.616 -4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.917 -9.660 -5.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.173 -10.793 -3.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.835 -9.389 -2.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.952 -10.811 -2.596 1.00 0.00 H new ATOM 507 N LEU A 35 6.238 -2.928 -5.547 1.00 0.00 N ATOM 508 CA LEU A 35 5.913 -1.560 -5.066 1.00 0.00 C ATOM 509 C LEU A 35 4.498 -1.189 -5.513 1.00 0.00 C ATOM 510 O LEU A 35 3.718 -0.651 -4.750 1.00 0.00 O ATOM 511 CB LEU A 35 6.924 -0.568 -5.644 1.00 0.00 C ATOM 512 CG LEU A 35 8.158 -0.495 -4.742 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.181 0.450 -5.370 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.758 0.038 -3.364 1.00 0.00 C ATOM 0 H LEU A 35 7.083 -3.005 -6.114 1.00 0.00 H new ATOM 0 HA LEU A 35 5.963 -1.528 -3.978 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.215 -0.876 -6.648 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.469 0.418 -5.732 1.00 0.00 H new ATOM 0 HG LEU A 35 8.589 -1.490 -4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.063 0.507 -4.732 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.467 0.075 -6.353 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.744 1.443 -5.474 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.639 0.089 -2.724 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.328 1.034 -3.470 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.022 -0.629 -2.916 1.00 0.00 H new ATOM 526 N LEU A 36 4.147 -1.491 -6.733 1.00 0.00 N ATOM 527 CA LEU A 36 2.772 -1.174 -7.203 1.00 0.00 C ATOM 528 C LEU A 36 1.776 -2.018 -6.412 1.00 0.00 C ATOM 529 O LEU A 36 0.714 -1.563 -6.039 1.00 0.00 O ATOM 530 CB LEU A 36 2.651 -1.499 -8.694 1.00 0.00 C ATOM 531 CG LEU A 36 1.260 -1.103 -9.191 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.372 -0.491 -10.586 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.369 -2.347 -9.255 1.00 0.00 C ATOM 0 H LEU A 36 4.751 -1.941 -7.421 1.00 0.00 H new ATOM 0 HA LEU A 36 2.563 -0.115 -7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.416 -0.964 -9.257 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.819 -2.563 -8.860 1.00 0.00 H new ATOM 0 HG LEU A 36 0.824 -0.375 -8.507 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.381 -0.209 -10.940 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.008 0.393 -10.545 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.807 -1.220 -11.269 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.623 -2.066 -9.609 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.807 -3.073 -9.940 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.288 -2.788 -8.262 1.00 0.00 H new ATOM 545 N GLU A 37 2.118 -3.248 -6.149 1.00 0.00 N ATOM 546 CA GLU A 37 1.200 -4.132 -5.379 1.00 0.00 C ATOM 547 C GLU A 37 0.981 -3.539 -3.994 1.00 0.00 C ATOM 548 O GLU A 37 -0.105 -3.569 -3.456 1.00 0.00 O ATOM 549 CB GLU A 37 1.840 -5.512 -5.234 1.00 0.00 C ATOM 550 CG GLU A 37 2.066 -6.112 -6.620 1.00 0.00 C ATOM 551 CD GLU A 37 2.586 -7.542 -6.477 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.801 -7.962 -5.352 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.757 -8.194 -7.492 1.00 0.00 O ATOM 0 H GLU A 37 2.996 -3.680 -6.435 1.00 0.00 H new ATOM 0 HA GLU A 37 0.247 -4.218 -5.900 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.787 -5.432 -4.701 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.196 -6.164 -4.644 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.135 -6.107 -7.186 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.781 -5.507 -7.178 1.00 0.00 H new ATOM 560 N MET A 38 2.011 -3.002 -3.408 1.00 0.00 N ATOM 561 CA MET A 38 1.877 -2.406 -2.054 1.00 0.00 C ATOM 562 C MET A 38 1.051 -1.122 -2.130 1.00 0.00 C ATOM 563 O MET A 38 0.165 -0.897 -1.331 1.00 0.00 O ATOM 564 CB MET A 38 3.270 -2.092 -1.524 1.00 0.00 C ATOM 565 CG MET A 38 4.010 -3.401 -1.242 1.00 0.00 C ATOM 566 SD MET A 38 3.163 -4.305 0.078 1.00 0.00 S ATOM 567 CE MET A 38 2.315 -5.520 -0.966 1.00 0.00 C ATOM 0 H MET A 38 2.946 -2.950 -3.812 1.00 0.00 H new ATOM 0 HA MET A 38 1.373 -3.106 -1.388 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.823 -1.498 -2.251 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.200 -1.497 -0.613 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.050 -4.010 -2.145 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.040 -3.193 -0.951 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.246 -5.501 -0.751 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.479 -5.275 -2.015 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.709 -6.515 -0.760 1.00 0.00 H new ATOM 577 N GLY A 39 1.323 -0.285 -3.087 1.00 0.00 N ATOM 578 CA GLY A 39 0.538 0.974 -3.212 1.00 0.00 C ATOM 579 C GLY A 39 -0.931 0.616 -3.427 1.00 0.00 C ATOM 580 O GLY A 39 -1.824 1.369 -3.093 1.00 0.00 O ATOM 0 H GLY A 39 2.053 -0.416 -3.788 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.651 1.581 -2.314 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.908 1.569 -4.047 1.00 0.00 H new ATOM 584 N TYR A 40 -1.179 -0.532 -3.993 1.00 0.00 N ATOM 585 CA TYR A 40 -2.577 -0.966 -4.252 1.00 0.00 C ATOM 586 C TYR A 40 -3.077 -1.842 -3.102 1.00 0.00 C ATOM 587 O TYR A 40 -4.130 -1.609 -2.542 1.00 0.00 O ATOM 588 CB TYR A 40 -2.602 -1.774 -5.549 1.00 0.00 C ATOM 589 CG TYR A 40 -3.960 -2.395 -5.730 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.261 -3.607 -5.099 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.916 -1.766 -6.533 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.521 -4.189 -5.268 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.176 -2.348 -6.703 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.479 -3.560 -6.071 1.00 0.00 C ATOM 595 OH TYR A 40 -7.724 -4.130 -6.238 1.00 0.00 O ATOM 0 H TYR A 40 -0.463 -1.195 -4.290 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.222 -0.091 -4.336 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.370 -1.128 -6.396 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.837 -2.550 -5.521 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.520 -4.093 -4.481 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.682 -0.832 -7.021 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.755 -5.123 -4.779 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.916 -1.862 -7.322 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.267 -3.563 -6.825 1.00 0.00 H new ATOM 605 N TYR A 41 -2.342 -2.863 -2.760 1.00 0.00 N ATOM 606 CA TYR A 41 -2.784 -3.768 -1.665 1.00 0.00 C ATOM 607 C TYR A 41 -2.493 -3.149 -0.298 1.00 0.00 C ATOM 608 O TYR A 41 -3.350 -3.099 0.560 1.00 0.00 O ATOM 609 CB TYR A 41 -2.058 -5.110 -1.786 1.00 0.00 C ATOM 610 CG TYR A 41 -2.610 -5.875 -2.971 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.864 -6.496 -2.884 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.871 -5.961 -4.158 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.376 -7.202 -3.982 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.383 -6.668 -5.255 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.635 -7.288 -5.168 1.00 0.00 C ATOM 616 OH TYR A 41 -4.139 -7.985 -6.251 1.00 0.00 O ATOM 0 H TYR A 41 -1.452 -3.110 -3.193 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.860 -3.921 -1.754 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.988 -4.947 -1.911 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.188 -5.690 -0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.436 -6.431 -1.970 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.906 -5.482 -4.228 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.342 -7.680 -3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.811 -6.734 -6.168 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.499 -7.945 -6.992 1.00 0.00 H new ATOM 626 N CYS A 42 -1.296 -2.685 -0.067 1.00 0.00 N ATOM 627 CA CYS A 42 -0.998 -2.097 1.267 1.00 0.00 C ATOM 628 C CYS A 42 -0.182 -0.813 1.134 1.00 0.00 C ATOM 629 O CYS A 42 0.999 -0.791 1.424 1.00 0.00 O ATOM 630 CB CYS A 42 -0.217 -3.108 2.101 1.00 0.00 C ATOM 631 SG CYS A 42 -0.891 -4.760 1.831 1.00 0.00 S ATOM 0 H CYS A 42 -0.523 -2.687 -0.733 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.942 -1.855 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.838 -3.085 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.277 -2.847 3.158 1.00 0.00 H new ATOM 636 N PRO A 43 -0.810 0.258 0.724 1.00 0.00 N ATOM 637 CA PRO A 43 -0.131 1.579 0.581 1.00 0.00 C ATOM 638 C PRO A 43 0.276 2.141 1.946 1.00 0.00 C ATOM 639 O PRO A 43 1.275 2.820 2.086 1.00 0.00 O ATOM 640 CB PRO A 43 -1.194 2.470 -0.069 1.00 0.00 C ATOM 641 CG PRO A 43 -2.497 1.836 0.282 1.00 0.00 C ATOM 642 CD PRO A 43 -2.233 0.335 0.351 1.00 0.00 C ATOM 0 HA PRO A 43 0.786 1.513 -0.004 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.138 3.491 0.309 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.059 2.522 -1.149 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.868 2.211 1.236 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.256 2.064 -0.467 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.869 -0.152 1.090 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.425 -0.152 -0.605 1.00 0.00 H new ATOM 650 N VAL A 44 -0.501 1.855 2.956 1.00 0.00 N ATOM 651 CA VAL A 44 -0.174 2.357 4.320 1.00 0.00 C ATOM 652 C VAL A 44 0.937 1.496 4.926 1.00 0.00 C ATOM 653 O VAL A 44 1.855 1.990 5.549 1.00 0.00 O ATOM 654 CB VAL A 44 -1.419 2.269 5.201 1.00 0.00 C ATOM 655 CG1 VAL A 44 -1.113 2.848 6.580 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.559 3.061 4.559 1.00 0.00 C ATOM 0 H VAL A 44 -1.350 1.294 2.894 1.00 0.00 H new ATOM 0 HA VAL A 44 0.160 3.393 4.258 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.714 1.225 5.303 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.002 2.784 7.207 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.303 2.282 7.041 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.815 3.891 6.478 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.446 2.997 5.189 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.263 4.105 4.454 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.781 2.646 3.576 1.00 0.00 H new ATOM 666 N THR A 45 0.848 0.204 4.753 1.00 0.00 N ATOM 667 CA THR A 45 1.880 -0.711 5.321 1.00 0.00 C ATOM 668 C THR A 45 3.263 -0.368 4.765 1.00 0.00 C ATOM 669 O THR A 45 4.251 -0.422 5.465 1.00 0.00 O ATOM 670 CB THR A 45 1.540 -2.155 4.940 1.00 0.00 C ATOM 671 OG1 THR A 45 0.233 -2.474 5.394 1.00 0.00 O ATOM 672 CG2 THR A 45 2.554 -3.109 5.576 1.00 0.00 C ATOM 0 H THR A 45 0.099 -0.260 4.239 1.00 0.00 H new ATOM 0 HA THR A 45 1.891 -0.596 6.405 1.00 0.00 H new ATOM 0 HB THR A 45 1.580 -2.260 3.856 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.038 -1.969 6.211 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.309 -4.135 5.303 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.555 -2.867 5.218 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.521 -3.005 6.660 1.00 0.00 H new ATOM 680 N CYS A 46 3.347 -0.040 3.506 1.00 0.00 N ATOM 681 CA CYS A 46 4.677 0.273 2.914 1.00 0.00 C ATOM 682 C CYS A 46 5.036 1.749 3.122 1.00 0.00 C ATOM 683 O CYS A 46 6.129 2.175 2.813 1.00 0.00 O ATOM 684 CB CYS A 46 4.658 -0.074 1.425 1.00 0.00 C ATOM 685 SG CYS A 46 4.704 -1.874 1.234 1.00 0.00 S ATOM 0 H CYS A 46 2.557 0.025 2.864 1.00 0.00 H new ATOM 0 HA CYS A 46 5.440 -0.324 3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.761 0.331 0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.513 0.379 0.923 1.00 0.00 H new ATOM 690 N GLY A 47 4.142 2.524 3.669 1.00 0.00 N ATOM 691 CA GLY A 47 4.460 3.960 3.923 1.00 0.00 C ATOM 692 C GLY A 47 4.266 4.790 2.657 1.00 0.00 C ATOM 693 O GLY A 47 4.989 5.735 2.410 1.00 0.00 O ATOM 0 H GLY A 47 3.207 2.228 3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.819 4.344 4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.489 4.053 4.270 1.00 0.00 H new ATOM 697 N PHE A 48 3.283 4.469 1.868 1.00 0.00 N ATOM 698 CA PHE A 48 3.034 5.268 0.641 1.00 0.00 C ATOM 699 C PHE A 48 1.796 6.117 0.879 1.00 0.00 C ATOM 700 O PHE A 48 1.500 7.030 0.136 1.00 0.00 O ATOM 701 CB PHE A 48 2.795 4.333 -0.541 1.00 0.00 C ATOM 702 CG PHE A 48 3.976 3.409 -0.710 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.246 3.779 -0.239 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.802 2.178 -1.348 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.332 2.916 -0.409 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.889 1.318 -1.519 1.00 0.00 C ATOM 707 CZ PHE A 48 6.155 1.687 -1.049 1.00 0.00 C ATOM 0 H PHE A 48 2.643 3.690 2.019 1.00 0.00 H new ATOM 0 HA PHE A 48 3.893 5.901 0.419 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.887 3.752 -0.379 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.643 4.914 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.383 4.730 0.254 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.825 1.891 -1.709 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.309 3.199 -0.045 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.753 0.368 -2.014 1.00 0.00 H new ATOM 0 HZ PHE A 48 6.995 1.021 -1.181 1.00 0.00 H new ATOM 717 N CYS A 49 1.079 5.824 1.924 1.00 0.00 N ATOM 718 CA CYS A 49 -0.141 6.612 2.238 1.00 0.00 C ATOM 719 C CYS A 49 -0.102 7.047 3.706 1.00 0.00 C ATOM 720 O CYS A 49 0.704 6.574 4.482 1.00 0.00 O ATOM 721 CB CYS A 49 -1.382 5.759 1.984 1.00 0.00 C ATOM 722 SG CYS A 49 -1.916 5.972 0.267 1.00 0.00 S ATOM 0 H CYS A 49 1.287 5.069 2.577 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.178 7.495 1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.162 4.710 2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.182 6.050 2.664 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.971 5.245 0.047 1.00 0.00 H new