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 Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0122 X(o=-0.012,f=-0.071) USER MOD Single : A 23 SER OG : rot 134:sc= -0.606 USER MOD Single : A 26 ASN : amide:sc= -4.96! C(o=-5!,f=-4.5!) USER MOD Single : A 31 ASN : amide:sc= -3.89! C(o=-3.9!,f=-4.3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -109:sc= -0.799 (180deg=-6.53!) 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 -29:sc= -3.92! USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.788 2.770 3.333 1.00 0.00 N ATOM 176 CA ALA A 13 -5.801 1.695 4.362 1.00 0.00 C ATOM 177 C ALA A 13 -5.159 0.425 3.799 1.00 0.00 C ATOM 178 O ALA A 13 -5.206 0.168 2.612 1.00 0.00 O ATOM 179 CB ALA A 13 -7.247 1.413 4.769 1.00 0.00 C ATOM 0 HA ALA A 13 -5.232 2.016 5.234 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.266 0.626 5.523 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.693 2.319 5.179 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.815 1.092 3.896 1.00 0.00 H new ATOM 185 N ASP A 14 -4.567 -0.379 4.641 1.00 0.00 N ATOM 186 CA ASP A 14 -3.933 -1.637 4.153 1.00 0.00 C ATOM 187 C ASP A 14 -5.028 -2.634 3.776 1.00 0.00 C ATOM 188 O ASP A 14 -6.018 -2.770 4.467 1.00 0.00 O ATOM 189 CB ASP A 14 -3.060 -2.233 5.259 1.00 0.00 C ATOM 190 CG ASP A 14 -1.920 -1.270 5.582 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.461 -0.604 4.671 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.517 -1.224 6.733 1.00 0.00 O ATOM 0 H ASP A 14 -4.495 -0.219 5.646 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.314 -1.422 3.282 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.659 -2.416 6.151 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.658 -3.195 4.941 1.00 0.00 H new ATOM 197 N GLU A 15 -4.864 -3.331 2.686 1.00 0.00 N ATOM 198 CA GLU A 15 -5.907 -4.312 2.278 1.00 0.00 C ATOM 199 C GLU A 15 -6.121 -5.321 3.406 1.00 0.00 C ATOM 200 O GLU A 15 -5.188 -5.760 4.047 1.00 0.00 O ATOM 201 CB GLU A 15 -5.453 -5.043 1.012 1.00 0.00 C ATOM 202 CG GLU A 15 -6.194 -4.475 -0.204 1.00 0.00 C ATOM 203 CD GLU A 15 -6.236 -2.947 -0.121 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.386 -2.384 0.546 1.00 0.00 O ATOM 205 OE2 GLU A 15 -7.124 -2.367 -0.725 1.00 0.00 O ATOM 0 H GLU A 15 -4.058 -3.264 2.064 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.842 -3.790 2.076 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.377 -4.929 0.880 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.652 -6.111 1.105 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.695 -4.784 -1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.208 -4.874 -0.242 1.00 0.00 H new ATOM 212 N LYS A 16 -7.348 -5.683 3.656 1.00 0.00 N ATOM 213 CA LYS A 16 -7.635 -6.657 4.744 1.00 0.00 C ATOM 214 C LYS A 16 -7.500 -8.080 4.207 1.00 0.00 C ATOM 215 O LYS A 16 -7.236 -9.012 4.942 1.00 0.00 O ATOM 216 CB LYS A 16 -9.061 -6.432 5.243 1.00 0.00 C ATOM 217 CG LYS A 16 -10.046 -6.788 4.132 1.00 0.00 C ATOM 218 CD LYS A 16 -11.460 -6.419 4.575 1.00 0.00 C ATOM 219 CE LYS A 16 -12.472 -7.024 3.603 1.00 0.00 C ATOM 220 NZ LYS A 16 -13.847 -6.632 4.019 1.00 0.00 N ATOM 0 H LYS A 16 -8.167 -5.345 3.151 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.929 -6.516 5.562 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.251 -7.045 6.124 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.194 -5.393 5.543 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.788 -6.255 3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.989 -7.853 3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.644 -6.787 5.584 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.572 -5.335 4.606 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.273 -6.676 2.589 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.379 -8.110 3.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.539 -7.042 3.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.033 -6.985 4.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.931 -5.595 4.008 1.00 0.00 H new ATOM 234 N ASN A 17 -7.685 -8.257 2.928 1.00 0.00 N ATOM 235 CA ASN A 17 -7.574 -9.618 2.338 1.00 0.00 C ATOM 236 C ASN A 17 -6.125 -9.882 1.925 1.00 0.00 C ATOM 237 O ASN A 17 -5.787 -10.954 1.463 1.00 0.00 O ATOM 238 CB ASN A 17 -8.483 -9.703 1.113 1.00 0.00 C ATOM 239 CG ASN A 17 -9.921 -9.395 1.533 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.453 -10.023 2.426 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.572 -8.435 0.934 1.00 0.00 N ATOM 0 H ASN A 17 -7.909 -7.515 2.265 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.876 -10.365 3.072 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.154 -8.996 0.351 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.426 -10.698 0.671 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.527 -8.213 1.216 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.126 -7.907 0.184 1.00 0.00 H new ATOM 248 N PHE A 18 -5.265 -8.912 2.088 1.00 0.00 N ATOM 249 CA PHE A 18 -3.838 -9.111 1.709 1.00 0.00 C ATOM 250 C PHE A 18 -2.971 -9.090 2.967 1.00 0.00 C ATOM 251 O PHE A 18 -3.046 -8.180 3.769 1.00 0.00 O ATOM 252 CB PHE A 18 -3.394 -7.985 0.771 1.00 0.00 C ATOM 253 CG PHE A 18 -2.003 -8.270 0.254 1.00 0.00 C ATOM 254 CD1 PHE A 18 -0.886 -7.824 0.971 1.00 0.00 C ATOM 255 CD2 PHE A 18 -1.830 -8.970 -0.945 1.00 0.00 C ATOM 256 CE1 PHE A 18 0.403 -8.079 0.489 1.00 0.00 C ATOM 257 CE2 PHE A 18 -0.539 -9.227 -1.427 1.00 0.00 C ATOM 258 CZ PHE A 18 0.577 -8.781 -0.709 1.00 0.00 C ATOM 0 H PHE A 18 -5.490 -7.992 2.467 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.729 -10.070 1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.091 -7.897 -0.062 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.407 -7.032 1.300 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.019 -7.283 1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.691 -9.312 -1.499 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.264 -7.734 1.042 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.405 -9.769 -2.352 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.572 -8.979 -1.080 1.00 0.00 H new ATOM 268 N ASP A 19 -2.138 -10.075 3.140 1.00 0.00 N ATOM 269 CA ASP A 19 -1.258 -10.101 4.339 1.00 0.00 C ATOM 270 C ASP A 19 -0.091 -9.136 4.123 1.00 0.00 C ATOM 271 O ASP A 19 0.975 -9.517 3.684 1.00 0.00 O ATOM 272 CB ASP A 19 -0.732 -11.521 4.548 1.00 0.00 C ATOM 273 CG ASP A 19 -0.092 -12.022 3.252 1.00 0.00 C ATOM 274 OD1 ASP A 19 0.175 -11.203 2.389 1.00 0.00 O ATOM 275 OD2 ASP A 19 0.112 -13.219 3.144 1.00 0.00 O ATOM 0 H ASP A 19 -2.028 -10.864 2.503 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.819 -9.795 5.222 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.001 -11.534 5.356 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.546 -12.182 4.844 1.00 0.00 H new ATOM 280 N CYS A 20 -0.292 -7.884 4.419 1.00 0.00 N ATOM 281 CA CYS A 20 0.793 -6.881 4.229 1.00 0.00 C ATOM 282 C CYS A 20 1.916 -7.152 5.225 1.00 0.00 C ATOM 283 O CYS A 20 3.079 -6.937 4.946 1.00 0.00 O ATOM 284 CB CYS A 20 0.227 -5.482 4.470 1.00 0.00 C ATOM 285 SG CYS A 20 -1.312 -5.290 3.539 1.00 0.00 S ATOM 0 H CYS A 20 -1.166 -7.509 4.787 1.00 0.00 H new ATOM 0 HA CYS A 20 1.185 -6.951 3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.043 -5.330 5.534 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.949 -4.727 4.160 1.00 0.00 H new ATOM 290 N ARG A 21 1.574 -7.620 6.389 1.00 0.00 N ATOM 291 CA ARG A 21 2.610 -7.906 7.414 1.00 0.00 C ATOM 292 C ARG A 21 3.595 -8.930 6.849 1.00 0.00 C ATOM 293 O ARG A 21 4.795 -8.797 6.985 1.00 0.00 O ATOM 294 CB ARG A 21 1.922 -8.480 8.653 1.00 0.00 C ATOM 295 CG ARG A 21 2.847 -8.379 9.868 1.00 0.00 C ATOM 296 CD ARG A 21 3.957 -9.427 9.774 1.00 0.00 C ATOM 297 NE ARG A 21 4.564 -9.611 11.120 1.00 0.00 N ATOM 298 CZ ARG A 21 5.272 -8.651 11.647 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.500 -7.559 10.968 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.764 -8.788 12.846 1.00 0.00 N ATOM 0 H ARG A 21 0.615 -7.818 6.676 1.00 0.00 H new ATOM 0 HA ARG A 21 3.147 -6.996 7.680 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.996 -7.939 8.847 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.652 -9.522 8.478 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.282 -7.381 9.921 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.274 -8.526 10.784 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.553 -10.372 9.411 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.716 -9.109 9.059 1.00 0.00 H new ATOM 0 HE ARG A 21 4.427 -10.485 11.628 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.124 -7.457 10.025 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.054 -6.808 11.380 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.595 -9.646 13.372 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.318 -8.038 13.259 1.00 0.00 H new ATOM 314 N ARG A 22 3.094 -9.944 6.202 1.00 0.00 N ATOM 315 CA ARG A 22 3.997 -10.971 5.621 1.00 0.00 C ATOM 316 C ARG A 22 4.779 -10.361 4.460 1.00 0.00 C ATOM 317 O ARG A 22 5.981 -10.506 4.357 1.00 0.00 O ATOM 318 CB ARG A 22 3.159 -12.147 5.117 1.00 0.00 C ATOM 319 CG ARG A 22 3.862 -12.794 3.927 1.00 0.00 C ATOM 320 CD ARG A 22 3.188 -14.122 3.588 1.00 0.00 C ATOM 321 NE ARG A 22 3.283 -15.035 4.762 1.00 0.00 N ATOM 322 CZ ARG A 22 4.357 -15.751 4.951 1.00 0.00 C ATOM 323 NH1 ARG A 22 5.346 -15.688 4.102 1.00 0.00 N ATOM 324 NH2 ARG A 22 4.439 -16.533 5.993 1.00 0.00 N ATOM 0 H ARG A 22 2.098 -10.105 6.051 1.00 0.00 H new ATOM 0 HA ARG A 22 4.696 -11.321 6.380 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.021 -12.878 5.914 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.167 -11.803 4.825 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.827 -12.127 3.065 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.914 -12.959 4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.143 -13.956 3.325 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.667 -14.575 2.720 1.00 0.00 H new ATOM 0 HE ARG A 22 2.506 -15.100 5.420 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.281 -15.078 3.287 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.184 -16.249 4.253 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.665 -16.583 6.656 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.277 -17.095 6.145 1.00 0.00 H new ATOM 338 N SER A 23 4.102 -9.678 3.585 1.00 0.00 N ATOM 339 CA SER A 23 4.798 -9.053 2.430 1.00 0.00 C ATOM 340 C SER A 23 5.757 -7.979 2.942 1.00 0.00 C ATOM 341 O SER A 23 6.832 -7.780 2.407 1.00 0.00 O ATOM 342 CB SER A 23 3.754 -8.415 1.513 1.00 0.00 C ATOM 343 OG SER A 23 3.219 -7.261 2.148 1.00 0.00 O ATOM 0 H SER A 23 3.094 -9.525 3.619 1.00 0.00 H new ATOM 0 HA SER A 23 5.361 -9.806 1.879 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.207 -8.143 0.560 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.958 -9.128 1.296 1.00 0.00 H new ATOM 0 HG SER A 23 3.193 -6.519 1.509 1.00 0.00 H new ATOM 349 N LEU A 24 5.374 -7.280 3.979 1.00 0.00 N ATOM 350 CA LEU A 24 6.258 -6.215 4.528 1.00 0.00 C ATOM 351 C LEU A 24 7.554 -6.827 5.064 1.00 0.00 C ATOM 352 O LEU A 24 8.637 -6.384 4.743 1.00 0.00 O ATOM 353 CB LEU A 24 5.540 -5.499 5.672 1.00 0.00 C ATOM 354 CG LEU A 24 6.458 -4.417 6.248 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.550 -3.245 5.271 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.895 -3.927 7.583 1.00 0.00 C ATOM 0 H LEU A 24 4.487 -7.402 4.468 1.00 0.00 H new ATOM 0 HA LEU A 24 6.494 -5.509 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.613 -5.052 5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.268 -6.213 6.449 1.00 0.00 H new ATOM 0 HG LEU A 24 7.453 -4.834 6.404 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.204 -2.477 5.684 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.955 -3.594 4.321 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.556 -2.827 5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.549 -3.157 7.993 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.899 -3.513 7.428 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.836 -4.762 8.281 1.00 0.00 H new ATOM 368 N ARG A 25 7.456 -7.838 5.884 1.00 0.00 N ATOM 369 CA ARG A 25 8.693 -8.462 6.438 1.00 0.00 C ATOM 370 C ARG A 25 9.451 -9.154 5.309 1.00 0.00 C ATOM 371 O ARG A 25 10.641 -9.385 5.394 1.00 0.00 O ATOM 372 CB ARG A 25 8.331 -9.484 7.521 1.00 0.00 C ATOM 373 CG ARG A 25 7.539 -10.634 6.899 1.00 0.00 C ATOM 374 CD ARG A 25 7.023 -11.562 8.001 1.00 0.00 C ATOM 375 NE ARG A 25 6.358 -12.742 7.381 1.00 0.00 N ATOM 376 CZ ARG A 25 7.079 -13.682 6.833 1.00 0.00 C ATOM 377 NH1 ARG A 25 8.381 -13.589 6.829 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.498 -14.713 6.286 1.00 0.00 N ATOM 0 H ARG A 25 6.579 -8.257 6.193 1.00 0.00 H new ATOM 0 HA ARG A 25 9.319 -7.689 6.883 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.237 -9.866 7.992 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.742 -9.006 8.304 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.703 -10.241 6.320 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.171 -11.191 6.208 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.848 -11.887 8.635 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.320 -11.029 8.641 1.00 0.00 H new ATOM 0 HE ARG A 25 5.341 -12.815 7.385 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.836 -12.781 7.254 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.943 -14.324 6.401 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.481 -14.785 6.286 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.061 -15.448 5.858 1.00 0.00 H new ATOM 392 N ASN A 26 8.769 -9.482 4.249 1.00 0.00 N ATOM 393 CA ASN A 26 9.446 -10.153 3.108 1.00 0.00 C ATOM 394 C ASN A 26 10.180 -9.108 2.273 1.00 0.00 C ATOM 395 O ASN A 26 10.851 -9.423 1.311 1.00 0.00 O ATOM 396 CB ASN A 26 8.396 -10.851 2.246 1.00 0.00 C ATOM 397 CG ASN A 26 7.800 -12.022 3.025 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.424 -12.546 3.928 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.610 -12.455 2.718 1.00 0.00 N ATOM 0 H ASN A 26 7.771 -9.314 4.124 1.00 0.00 H new ATOM 0 HA ASN A 26 10.161 -10.887 3.480 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.611 -10.148 1.968 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.847 -11.207 1.320 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.201 -13.234 3.235 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.087 -12.015 1.961 1.00 0.00 H new ATOM 406 N GLY A 27 10.060 -7.863 2.638 1.00 0.00 N ATOM 407 CA GLY A 27 10.752 -6.793 1.870 1.00 0.00 C ATOM 408 C GLY A 27 9.918 -6.430 0.646 1.00 0.00 C ATOM 409 O GLY A 27 10.415 -5.883 -0.319 1.00 0.00 O ATOM 0 H GLY A 27 9.512 -7.540 3.436 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.897 -5.914 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.741 -7.132 1.563 1.00 0.00 H new ATOM 413 N ASP A 28 8.649 -6.729 0.673 1.00 0.00 N ATOM 414 CA ASP A 28 7.788 -6.398 -0.491 1.00 0.00 C ATOM 415 C ASP A 28 7.839 -4.890 -0.744 1.00 0.00 C ATOM 416 O ASP A 28 7.873 -4.441 -1.873 1.00 0.00 O ATOM 417 CB ASP A 28 6.354 -6.832 -0.198 1.00 0.00 C ATOM 418 CG ASP A 28 5.511 -6.668 -1.459 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.513 -5.580 -2.005 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.878 -7.633 -1.855 1.00 0.00 O ATOM 0 H ASP A 28 8.174 -7.187 1.450 1.00 0.00 H new ATOM 0 HA ASP A 28 8.145 -6.922 -1.378 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.336 -7.870 0.133 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.938 -6.232 0.612 1.00 0.00 H new ATOM 425 N CYS A 29 7.856 -4.102 0.297 1.00 0.00 N ATOM 426 CA CYS A 29 7.921 -2.624 0.112 1.00 0.00 C ATOM 427 C CYS A 29 9.274 -2.264 -0.505 1.00 0.00 C ATOM 428 O CYS A 29 9.460 -1.191 -1.044 1.00 0.00 O ATOM 429 CB CYS A 29 7.786 -1.926 1.467 1.00 0.00 C ATOM 430 SG CYS A 29 6.301 -2.515 2.318 1.00 0.00 S ATOM 0 H CYS A 29 7.828 -4.418 1.267 1.00 0.00 H new ATOM 0 HA CYS A 29 7.110 -2.301 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.668 -2.123 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.731 -0.847 1.326 1.00 0.00 H new ATOM 435 N ASP A 30 10.226 -3.157 -0.419 1.00 0.00 N ATOM 436 CA ASP A 30 11.578 -2.880 -0.988 1.00 0.00 C ATOM 437 C ASP A 30 11.713 -3.539 -2.362 1.00 0.00 C ATOM 438 O ASP A 30 12.729 -3.422 -3.019 1.00 0.00 O ATOM 439 CB ASP A 30 12.646 -3.456 -0.055 1.00 0.00 C ATOM 440 CG ASP A 30 12.721 -2.622 1.226 1.00 0.00 C ATOM 441 OD1 ASP A 30 12.104 -1.573 1.264 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.400 -3.049 2.146 1.00 0.00 O ATOM 0 H ASP A 30 10.124 -4.070 0.023 1.00 0.00 H new ATOM 0 HA ASP A 30 11.708 -1.802 -1.088 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.409 -4.492 0.188 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.615 -3.459 -0.555 1.00 0.00 H new ATOM 447 N ASN A 31 10.701 -4.231 -2.801 1.00 0.00 N ATOM 448 CA ASN A 31 10.777 -4.897 -4.128 1.00 0.00 C ATOM 449 C ASN A 31 10.108 -4.008 -5.173 1.00 0.00 C ATOM 450 O ASN A 31 8.919 -3.780 -5.137 1.00 0.00 O ATOM 451 CB ASN A 31 10.048 -6.238 -4.050 1.00 0.00 C ATOM 452 CG ASN A 31 10.349 -7.065 -5.298 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.028 -6.611 -6.196 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.863 -8.272 -5.392 1.00 0.00 N ATOM 0 H ASN A 31 9.824 -4.364 -2.297 1.00 0.00 H new ATOM 0 HA ASN A 31 11.818 -5.062 -4.407 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.362 -6.781 -3.159 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.974 -6.074 -3.962 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.053 -8.835 -6.221 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.293 -8.652 -4.637 1.00 0.00 H new ATOM 461 N ASP A 32 10.867 -3.496 -6.103 1.00 0.00 N ATOM 462 CA ASP A 32 10.270 -2.616 -7.144 1.00 0.00 C ATOM 463 C ASP A 32 9.145 -3.360 -7.860 1.00 0.00 C ATOM 464 O ASP A 32 8.165 -2.775 -8.275 1.00 0.00 O ATOM 465 CB ASP A 32 11.344 -2.210 -8.153 1.00 0.00 C ATOM 466 CG ASP A 32 12.351 -1.274 -7.480 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.154 -0.960 -6.317 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.299 -0.882 -8.139 1.00 0.00 O ATOM 0 H ASP A 32 11.872 -3.649 -6.186 1.00 0.00 H new ATOM 0 HA ASP A 32 9.866 -1.721 -6.671 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.853 -3.095 -8.534 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.885 -1.713 -9.008 1.00 0.00 H new ATOM 473 N ASP A 33 9.280 -4.647 -8.015 1.00 0.00 N ATOM 474 CA ASP A 33 8.223 -5.433 -8.709 1.00 0.00 C ATOM 475 C ASP A 33 6.943 -5.445 -7.874 1.00 0.00 C ATOM 476 O ASP A 33 5.861 -5.644 -8.390 1.00 0.00 O ATOM 477 CB ASP A 33 8.696 -6.870 -8.908 1.00 0.00 C ATOM 478 CG ASP A 33 7.631 -7.650 -9.682 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.720 -7.020 -10.196 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.740 -8.862 -9.744 1.00 0.00 O ATOM 0 H ASP A 33 10.080 -5.190 -7.690 1.00 0.00 H new ATOM 0 HA ASP A 33 8.023 -4.971 -9.676 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.640 -6.882 -9.453 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.879 -7.342 -7.943 1.00 0.00 H new ATOM 485 N LYS A 34 7.053 -5.261 -6.588 1.00 0.00 N ATOM 486 CA LYS A 34 5.835 -5.288 -5.736 1.00 0.00 C ATOM 487 C LYS A 34 5.521 -3.878 -5.238 1.00 0.00 C ATOM 488 O LYS A 34 4.511 -3.645 -4.606 1.00 0.00 O ATOM 489 CB LYS A 34 6.076 -6.205 -4.538 1.00 0.00 C ATOM 490 CG LYS A 34 6.662 -7.536 -5.019 1.00 0.00 C ATOM 491 CD LYS A 34 6.565 -8.568 -3.893 1.00 0.00 C ATOM 492 CE LYS A 34 7.287 -9.852 -4.305 1.00 0.00 C ATOM 493 NZ LYS A 34 6.604 -11.023 -3.683 1.00 0.00 N ATOM 0 H LYS A 34 7.929 -5.094 -6.093 1.00 0.00 H new ATOM 0 HA LYS A 34 4.994 -5.659 -6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.759 -5.729 -3.834 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.140 -6.379 -4.006 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.122 -7.888 -5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.702 -7.402 -5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.007 -8.168 -2.981 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.519 -8.782 -3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.287 -9.951 -5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.329 -9.814 -3.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.093 -11.898 -3.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.626 -10.928 -2.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.616 -11.061 -4.006 1.00 0.00 H new ATOM 507 N LEU A 35 6.378 -2.935 -5.517 1.00 0.00 N ATOM 508 CA LEU A 35 6.120 -1.546 -5.056 1.00 0.00 C ATOM 509 C LEU A 35 4.722 -1.121 -5.500 1.00 0.00 C ATOM 510 O LEU A 35 3.954 -0.579 -4.730 1.00 0.00 O ATOM 511 CB LEU A 35 7.159 -0.604 -5.666 1.00 0.00 C ATOM 512 CG LEU A 35 8.404 -0.553 -4.778 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.446 0.364 -5.418 1.00 0.00 C ATOM 514 CD2 LEU A 35 8.029 0.003 -3.402 1.00 0.00 C ATOM 0 H LEU A 35 7.242 -3.067 -6.042 1.00 0.00 H new ATOM 0 HA LEU A 35 6.188 -1.502 -3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.429 -0.945 -6.666 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.737 0.395 -5.773 1.00 0.00 H new ATOM 0 HG LEU A 35 8.811 -1.558 -4.670 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.334 0.402 -4.787 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.716 -0.022 -6.401 1.00 0.00 H new ATOM 0 HD13 LEU A 35 9.033 1.367 -5.523 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.916 0.039 -2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.622 1.008 -3.514 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.281 -0.642 -2.941 1.00 0.00 H new ATOM 526 N LEU A 36 4.381 -1.370 -6.733 1.00 0.00 N ATOM 527 CA LEU A 36 3.027 -0.991 -7.215 1.00 0.00 C ATOM 528 C LEU A 36 1.981 -1.838 -6.495 1.00 0.00 C ATOM 529 O LEU A 36 0.929 -1.360 -6.119 1.00 0.00 O ATOM 530 CB LEU A 36 2.931 -1.235 -8.722 1.00 0.00 C ATOM 531 CG LEU A 36 1.580 -0.729 -9.234 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.764 -0.087 -10.608 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.605 -1.904 -9.352 1.00 0.00 C ATOM 0 H LEU A 36 4.981 -1.819 -7.426 1.00 0.00 H new ATOM 0 HA LEU A 36 2.850 0.065 -7.009 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.743 -0.722 -9.237 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.039 -2.298 -8.937 1.00 0.00 H new ATOM 0 HG LEU A 36 1.182 0.008 -8.536 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.802 0.273 -10.973 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.459 0.749 -10.529 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.163 -0.825 -11.304 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.357 -1.543 -9.717 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.005 -2.640 -10.050 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.472 -2.366 -8.374 1.00 0.00 H new ATOM 545 N GLU A 37 2.261 -3.098 -6.303 1.00 0.00 N ATOM 546 CA GLU A 37 1.278 -3.977 -5.613 1.00 0.00 C ATOM 547 C GLU A 37 1.027 -3.444 -4.203 1.00 0.00 C ATOM 548 O GLU A 37 -0.081 -3.465 -3.711 1.00 0.00 O ATOM 549 CB GLU A 37 1.842 -5.397 -5.520 1.00 0.00 C ATOM 550 CG GLU A 37 2.089 -5.948 -6.927 1.00 0.00 C ATOM 551 CD GLU A 37 0.762 -6.051 -7.677 1.00 0.00 C ATOM 552 OE1 GLU A 37 -0.268 -5.977 -7.030 1.00 0.00 O ATOM 553 OE2 GLU A 37 0.798 -6.206 -8.888 1.00 0.00 O ATOM 0 H GLU A 37 3.126 -3.555 -6.593 1.00 0.00 H new ATOM 0 HA GLU A 37 0.344 -3.990 -6.175 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.773 -5.392 -4.952 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.145 -6.041 -4.984 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.775 -5.296 -7.469 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.561 -6.928 -6.867 1.00 0.00 H new ATOM 560 N MET A 38 2.048 -2.961 -3.552 1.00 0.00 N ATOM 561 CA MET A 38 1.867 -2.424 -2.175 1.00 0.00 C ATOM 562 C MET A 38 1.092 -1.113 -2.229 1.00 0.00 C ATOM 563 O MET A 38 0.158 -0.900 -1.483 1.00 0.00 O ATOM 564 CB MET A 38 3.233 -2.167 -1.556 1.00 0.00 C ATOM 565 CG MET A 38 3.970 -3.491 -1.376 1.00 0.00 C ATOM 566 SD MET A 38 3.097 -4.509 -0.159 1.00 0.00 S ATOM 567 CE MET A 38 2.449 -5.748 -1.308 1.00 0.00 C ATOM 0 H MET A 38 3.000 -2.915 -3.914 1.00 0.00 H new ATOM 0 HA MET A 38 1.314 -3.148 -1.576 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.813 -1.500 -2.194 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.119 -1.668 -0.593 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.032 -4.017 -2.329 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.993 -3.308 -1.046 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.371 -5.621 -1.410 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.923 -5.625 -2.282 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.662 -6.746 -0.925 1.00 0.00 H new ATOM 577 N GLY A 39 1.463 -0.234 -3.116 1.00 0.00 N ATOM 578 CA GLY A 39 0.731 1.053 -3.221 1.00 0.00 C ATOM 579 C GLY A 39 -0.733 0.729 -3.474 1.00 0.00 C ATOM 580 O GLY A 39 -1.620 1.512 -3.202 1.00 0.00 O ATOM 0 H GLY A 39 2.238 -0.352 -3.769 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.842 1.633 -2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.135 1.658 -4.032 1.00 0.00 H new ATOM 584 N TYR A 40 -0.980 -0.435 -4.004 1.00 0.00 N ATOM 585 CA TYR A 40 -2.373 -0.855 -4.294 1.00 0.00 C ATOM 586 C TYR A 40 -2.928 -1.691 -3.134 1.00 0.00 C ATOM 587 O TYR A 40 -3.956 -1.376 -2.567 1.00 0.00 O ATOM 588 CB TYR A 40 -2.376 -1.698 -5.569 1.00 0.00 C ATOM 589 CG TYR A 40 -3.773 -2.203 -5.826 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.225 -3.349 -5.165 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.610 -1.532 -6.722 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.518 -3.827 -5.399 1.00 0.00 C ATOM 593 CE2 TYR A 40 -5.906 -2.009 -6.957 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.360 -3.157 -6.295 1.00 0.00 C ATOM 595 OH TYR A 40 -7.634 -3.629 -6.526 1.00 0.00 O ATOM 0 H TYR A 40 -0.265 -1.120 -4.251 1.00 0.00 H new ATOM 0 HA TYR A 40 -2.998 0.029 -4.422 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.031 -1.102 -6.414 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.687 -2.536 -5.467 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.575 -3.865 -4.474 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.258 -0.647 -7.232 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.867 -4.713 -4.889 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.555 -1.492 -7.648 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.086 -3.048 -7.173 1.00 0.00 H new ATOM 605 N TYR A 41 -2.268 -2.770 -2.796 1.00 0.00 N ATOM 606 CA TYR A 41 -2.767 -3.643 -1.695 1.00 0.00 C ATOM 607 C TYR A 41 -2.430 -3.053 -0.321 1.00 0.00 C ATOM 608 O TYR A 41 -3.255 -3.042 0.569 1.00 0.00 O ATOM 609 CB TYR A 41 -2.126 -5.030 -1.814 1.00 0.00 C ATOM 610 CG TYR A 41 -2.756 -5.792 -2.955 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.969 -6.467 -2.759 1.00 0.00 C ATOM 612 CD2 TYR A 41 -2.130 -5.832 -4.206 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.554 -7.177 -3.814 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.717 -6.543 -5.260 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.927 -7.216 -5.063 1.00 0.00 C ATOM 616 OH TYR A 41 -4.505 -7.917 -6.103 1.00 0.00 O ATOM 0 H TYR A 41 -1.403 -3.083 -3.237 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.851 -3.716 -1.785 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.053 -4.931 -1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.255 -5.581 -0.882 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.452 -6.439 -1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.194 -5.315 -4.359 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.490 -7.695 -3.663 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.235 -6.572 -6.226 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.942 -7.842 -6.901 1.00 0.00 H new ATOM 626 N CYS A 42 -1.229 -2.585 -0.122 1.00 0.00 N ATOM 627 CA CYS A 42 -0.879 -2.034 1.217 1.00 0.00 C ATOM 628 C CYS A 42 -0.087 -0.733 1.080 1.00 0.00 C ATOM 629 O CYS A 42 1.108 -0.703 1.315 1.00 0.00 O ATOM 630 CB CYS A 42 -0.039 -3.057 1.977 1.00 0.00 C ATOM 631 SG CYS A 42 -0.707 -4.713 1.701 1.00 0.00 S ATOM 0 H CYS A 42 -0.484 -2.560 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.801 -1.825 1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.998 -3.012 1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.041 -2.826 3.042 1.00 0.00 H new ATOM 636 N PRO A 43 -0.743 0.340 0.724 1.00 0.00 N ATOM 637 CA PRO A 43 -0.081 1.668 0.573 1.00 0.00 C ATOM 638 C PRO A 43 0.383 2.221 1.922 1.00 0.00 C ATOM 639 O PRO A 43 1.409 2.869 2.025 1.00 0.00 O ATOM 640 CB PRO A 43 -1.176 2.551 -0.027 1.00 0.00 C ATOM 641 CG PRO A 43 -2.454 1.920 0.406 1.00 0.00 C ATOM 642 CD PRO A 43 -2.187 0.417 0.434 1.00 0.00 C ATOM 0 HA PRO A 43 0.815 1.617 -0.045 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.099 3.577 0.334 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.102 2.589 -1.114 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.756 2.282 1.389 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.263 2.161 -0.284 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.779 -0.084 1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.433 -0.054 -0.518 1.00 0.00 H new ATOM 650 N VAL A 44 -0.364 1.966 2.961 1.00 0.00 N ATOM 651 CA VAL A 44 0.037 2.463 4.306 1.00 0.00 C ATOM 652 C VAL A 44 1.131 1.555 4.870 1.00 0.00 C ATOM 653 O VAL A 44 2.113 2.012 5.420 1.00 0.00 O ATOM 654 CB VAL A 44 -1.166 2.445 5.248 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.732 2.932 6.632 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.261 3.363 4.704 1.00 0.00 C ATOM 0 H VAL A 44 -1.234 1.435 2.936 1.00 0.00 H new ATOM 0 HA VAL A 44 0.408 3.484 4.217 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.553 1.429 5.322 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.588 2.920 7.307 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.046 2.275 7.021 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.344 3.948 6.555 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.117 3.347 5.378 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.878 4.381 4.627 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.570 3.016 3.718 1.00 0.00 H new ATOM 666 N THR A 45 0.964 0.264 4.738 1.00 0.00 N ATOM 667 CA THR A 45 1.982 -0.689 5.271 1.00 0.00 C ATOM 668 C THR A 45 3.362 -0.361 4.706 1.00 0.00 C ATOM 669 O THR A 45 4.357 -0.423 5.401 1.00 0.00 O ATOM 670 CB THR A 45 1.611 -2.113 4.855 1.00 0.00 C ATOM 671 OG1 THR A 45 0.289 -2.407 5.285 1.00 0.00 O ATOM 672 CG2 THR A 45 2.587 -3.108 5.481 1.00 0.00 C ATOM 0 H THR A 45 0.163 -0.172 4.282 1.00 0.00 H new ATOM 0 HA THR A 45 2.004 -0.604 6.357 1.00 0.00 H new ATOM 0 HB THR A 45 1.665 -2.194 3.769 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.087 -1.895 6.096 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.317 -4.120 5.181 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.599 -2.887 5.142 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.542 -3.028 6.567 1.00 0.00 H new ATOM 680 N CYS A 46 3.439 -0.032 3.447 1.00 0.00 N ATOM 681 CA CYS A 46 4.768 0.271 2.851 1.00 0.00 C ATOM 682 C CYS A 46 5.124 1.748 3.052 1.00 0.00 C ATOM 683 O CYS A 46 6.194 2.189 2.683 1.00 0.00 O ATOM 684 CB CYS A 46 4.753 -0.078 1.364 1.00 0.00 C ATOM 685 SG CYS A 46 4.764 -1.881 1.170 1.00 0.00 S ATOM 0 H CYS A 46 2.646 0.040 2.810 1.00 0.00 H new ATOM 0 HA CYS A 46 5.527 -0.331 3.351 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.868 0.345 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.620 0.358 0.868 1.00 0.00 H new ATOM 690 N GLY A 47 4.251 2.511 3.649 1.00 0.00 N ATOM 691 CA GLY A 47 4.567 3.948 3.892 1.00 0.00 C ATOM 692 C GLY A 47 4.406 4.771 2.610 1.00 0.00 C ATOM 693 O GLY A 47 5.122 5.725 2.389 1.00 0.00 O ATOM 0 H GLY A 47 3.336 2.204 3.978 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.909 4.343 4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.588 4.042 4.263 1.00 0.00 H new ATOM 697 N PHE A 48 3.461 4.435 1.777 1.00 0.00 N ATOM 698 CA PHE A 48 3.257 5.235 0.537 1.00 0.00 C ATOM 699 C PHE A 48 2.035 6.112 0.742 1.00 0.00 C ATOM 700 O PHE A 48 1.753 7.008 -0.027 1.00 0.00 O ATOM 701 CB PHE A 48 3.029 4.308 -0.657 1.00 0.00 C ATOM 702 CG PHE A 48 4.193 3.352 -0.801 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.466 3.696 -0.317 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.998 2.119 -1.431 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.534 2.806 -0.468 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.069 1.232 -1.579 1.00 0.00 C ATOM 707 CZ PHE A 48 6.335 1.575 -1.099 1.00 0.00 C ATOM 0 H PHE A 48 2.825 3.647 1.899 1.00 0.00 H new ATOM 0 HA PHE A 48 4.138 5.845 0.336 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.103 3.749 -0.522 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.916 4.896 -1.568 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.620 4.647 0.171 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.020 1.852 -1.803 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.513 3.070 -0.097 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.917 0.280 -2.065 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.161 0.889 -1.216 1.00 0.00 H new ATOM 717 N CYS A 49 1.313 5.860 1.793 1.00 0.00 N ATOM 718 CA CYS A 49 0.111 6.676 2.082 1.00 0.00 C ATOM 719 C CYS A 49 -0.155 6.666 3.585 1.00 0.00 C ATOM 720 O CYS A 49 0.526 6.003 4.342 1.00 0.00 O ATOM 721 CB CYS A 49 -1.094 6.108 1.339 1.00 0.00 C ATOM 722 SG CYS A 49 -2.336 7.413 1.144 1.00 0.00 S ATOM 0 H CYS A 49 1.506 5.119 2.467 1.00 0.00 H new ATOM 0 HA CYS A 49 0.279 7.700 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.790 5.729 0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.515 5.267 1.891 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.367 6.939 0.509 1.00 0.00 H new