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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.826 K(o=-0.83,f=-0.0041) USER MOD Single : A 23 SER OG : rot -154:sc= 1.1 USER MOD Single : A 26 ASN : amide:sc= -4.92! C(o=-4.9!,f=-3.9!) USER MOD Single : A 31 ASN : amide:sc= -3.02! C(o=-3!,f=-6.2!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -126:sc= -0.795 (180deg=-6.06!) 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 -130:sc=-0.000857 USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.747 2.710 3.206 1.00 0.00 N ATOM 176 CA ALA A 13 -5.818 1.650 4.250 1.00 0.00 C ATOM 177 C ALA A 13 -5.136 0.381 3.740 1.00 0.00 C ATOM 178 O ALA A 13 -5.103 0.120 2.553 1.00 0.00 O ATOM 179 CB ALA A 13 -7.283 1.348 4.568 1.00 0.00 C ATOM 0 HA ALA A 13 -5.312 1.995 5.152 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.337 0.572 5.332 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.770 2.252 4.934 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.788 1.004 3.665 1.00 0.00 H new ATOM 185 N ASP A 14 -4.602 -0.418 4.622 1.00 0.00 N ATOM 186 CA ASP A 14 -3.940 -1.674 4.177 1.00 0.00 C ATOM 187 C ASP A 14 -5.015 -2.685 3.767 1.00 0.00 C ATOM 188 O ASP A 14 -6.050 -2.790 4.393 1.00 0.00 O ATOM 189 CB ASP A 14 -3.095 -2.251 5.319 1.00 0.00 C ATOM 190 CG ASP A 14 -3.989 -2.550 6.525 1.00 0.00 C ATOM 191 OD1 ASP A 14 -5.196 -2.465 6.380 1.00 0.00 O ATOM 192 OD2 ASP A 14 -3.450 -2.861 7.574 1.00 0.00 O ATOM 0 H ASP A 14 -4.596 -0.255 5.629 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.289 -1.464 3.329 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.596 -3.162 4.990 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.315 -1.544 5.600 1.00 0.00 H new ATOM 197 N GLU A 15 -4.789 -3.420 2.715 1.00 0.00 N ATOM 198 CA GLU A 15 -5.816 -4.407 2.277 1.00 0.00 C ATOM 199 C GLU A 15 -6.056 -5.428 3.388 1.00 0.00 C ATOM 200 O GLU A 15 -5.134 -5.911 4.015 1.00 0.00 O ATOM 201 CB GLU A 15 -5.329 -5.139 1.024 1.00 0.00 C ATOM 202 CG GLU A 15 -6.305 -4.914 -0.139 1.00 0.00 C ATOM 203 CD GLU A 15 -6.821 -6.265 -0.641 1.00 0.00 C ATOM 204 OE1 GLU A 15 -6.045 -7.207 -0.652 1.00 0.00 O ATOM 205 OE2 GLU A 15 -7.982 -6.335 -1.005 1.00 0.00 O ATOM 0 H GLU A 15 -3.945 -3.382 2.143 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.744 -3.879 2.056 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.337 -4.782 0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.238 -6.205 1.230 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.139 -4.293 0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.807 -4.380 -0.948 1.00 0.00 H new ATOM 212 N LYS A 16 -7.291 -5.765 3.630 1.00 0.00 N ATOM 213 CA LYS A 16 -7.599 -6.761 4.689 1.00 0.00 C ATOM 214 C LYS A 16 -7.457 -8.172 4.116 1.00 0.00 C ATOM 215 O LYS A 16 -7.229 -9.124 4.834 1.00 0.00 O ATOM 216 CB LYS A 16 -9.032 -6.552 5.176 1.00 0.00 C ATOM 217 CG LYS A 16 -10.002 -6.848 4.031 1.00 0.00 C ATOM 218 CD LYS A 16 -11.426 -6.513 4.473 1.00 0.00 C ATOM 219 CE LYS A 16 -12.415 -7.073 3.452 1.00 0.00 C ATOM 220 NZ LYS A 16 -13.046 -8.306 4.001 1.00 0.00 N ATOM 0 H LYS A 16 -8.102 -5.391 3.138 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.907 -6.636 5.522 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.240 -7.206 6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.164 -5.528 5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.735 -6.261 3.152 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.935 -7.898 3.746 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.623 -6.937 5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.548 -5.433 4.560 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.179 -6.330 3.224 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.901 -7.299 2.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.720 -8.689 3.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.310 -9.015 4.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.549 -8.076 4.882 1.00 0.00 H new ATOM 234 N ASN A 17 -7.595 -8.314 2.825 1.00 0.00 N ATOM 235 CA ASN A 17 -7.472 -9.663 2.206 1.00 0.00 C ATOM 236 C ASN A 17 -6.012 -9.925 1.828 1.00 0.00 C ATOM 237 O ASN A 17 -5.656 -11.009 1.410 1.00 0.00 O ATOM 238 CB ASN A 17 -8.344 -9.725 0.951 1.00 0.00 C ATOM 239 CG ASN A 17 -9.804 -9.477 1.334 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.359 -10.183 2.152 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.450 -8.489 0.780 1.00 0.00 N ATOM 0 H ASN A 17 -7.788 -7.553 2.173 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.801 -10.421 2.917 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.014 -8.978 0.228 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.243 -10.699 0.472 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.421 -8.309 1.034 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.984 -7.896 0.093 1.00 0.00 H new ATOM 248 N PHE A 18 -5.166 -8.942 1.973 1.00 0.00 N ATOM 249 CA PHE A 18 -3.733 -9.140 1.619 1.00 0.00 C ATOM 250 C PHE A 18 -2.891 -9.117 2.895 1.00 0.00 C ATOM 251 O PHE A 18 -3.082 -8.287 3.761 1.00 0.00 O ATOM 252 CB PHE A 18 -3.276 -8.018 0.688 1.00 0.00 C ATOM 253 CG PHE A 18 -1.921 -8.353 0.118 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.823 -9.173 -1.011 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.765 -7.841 0.715 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.566 -9.483 -1.544 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.492 -8.148 0.182 1.00 0.00 C ATOM 258 CZ PHE A 18 0.591 -8.970 -0.948 1.00 0.00 C ATOM 0 H PHE A 18 -5.405 -8.013 2.320 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.611 -10.099 1.116 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.998 -7.884 -0.118 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.229 -7.076 1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.717 -9.567 -1.472 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.842 -7.209 1.587 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.490 -10.118 -2.415 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.385 -7.751 0.642 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.561 -9.208 -1.359 1.00 0.00 H new ATOM 268 N ASP A 19 -1.960 -10.022 3.018 1.00 0.00 N ATOM 269 CA ASP A 19 -1.111 -10.045 4.238 1.00 0.00 C ATOM 270 C ASP A 19 0.010 -9.015 4.086 1.00 0.00 C ATOM 271 O ASP A 19 1.108 -9.328 3.671 1.00 0.00 O ATOM 272 CB ASP A 19 -0.518 -11.442 4.418 1.00 0.00 C ATOM 273 CG ASP A 19 -1.651 -12.454 4.592 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.752 -12.031 4.909 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.402 -13.633 4.405 1.00 0.00 O ATOM 0 H ASP A 19 -1.752 -10.744 2.328 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.711 -9.799 5.114 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.090 -11.705 3.553 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.139 -11.461 5.288 1.00 0.00 H new ATOM 280 N CYS A 20 -0.265 -7.787 4.421 1.00 0.00 N ATOM 281 CA CYS A 20 0.771 -6.725 4.302 1.00 0.00 C ATOM 282 C CYS A 20 1.885 -6.994 5.309 1.00 0.00 C ATOM 283 O CYS A 20 3.044 -6.726 5.062 1.00 0.00 O ATOM 284 CB CYS A 20 0.130 -5.371 4.604 1.00 0.00 C ATOM 285 SG CYS A 20 -1.398 -5.208 3.649 1.00 0.00 S ATOM 0 H CYS A 20 -1.168 -7.471 4.774 1.00 0.00 H new ATOM 0 HA CYS A 20 1.185 -6.721 3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.083 -5.286 5.670 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.819 -4.565 4.351 1.00 0.00 H new ATOM 290 N ARG A 21 1.533 -7.521 6.447 1.00 0.00 N ATOM 291 CA ARG A 21 2.553 -7.814 7.488 1.00 0.00 C ATOM 292 C ARG A 21 3.558 -8.829 6.938 1.00 0.00 C ATOM 293 O ARG A 21 4.757 -8.653 7.035 1.00 0.00 O ATOM 294 CB ARG A 21 1.841 -8.399 8.709 1.00 0.00 C ATOM 295 CG ARG A 21 2.702 -8.227 9.965 1.00 0.00 C ATOM 296 CD ARG A 21 3.971 -9.074 9.853 1.00 0.00 C ATOM 297 NE ARG A 21 4.600 -9.194 11.199 1.00 0.00 N ATOM 298 CZ ARG A 21 5.438 -8.283 11.615 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.740 -7.273 10.847 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.975 -8.383 12.800 1.00 0.00 N ATOM 0 H ARG A 21 0.575 -7.763 6.702 1.00 0.00 H new ATOM 0 HA ARG A 21 3.084 -6.904 7.768 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.880 -7.904 8.849 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.634 -9.456 8.545 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.966 -7.177 10.093 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.135 -8.523 10.847 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.730 -10.062 9.462 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.668 -8.615 9.152 1.00 0.00 H new ATOM 0 HE ARG A 21 4.375 -9.990 11.797 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.321 -7.194 9.920 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.395 -6.562 11.173 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.740 -9.173 13.401 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.630 -7.671 13.125 1.00 0.00 H new ATOM 314 N ARG A 22 3.075 -9.886 6.346 1.00 0.00 N ATOM 315 CA ARG A 22 3.997 -10.907 5.778 1.00 0.00 C ATOM 316 C ARG A 22 4.729 -10.315 4.578 1.00 0.00 C ATOM 317 O ARG A 22 5.925 -10.456 4.429 1.00 0.00 O ATOM 318 CB ARG A 22 3.187 -12.126 5.332 1.00 0.00 C ATOM 319 CG ARG A 22 3.882 -12.787 4.144 1.00 0.00 C ATOM 320 CD ARG A 22 3.297 -14.180 3.919 1.00 0.00 C ATOM 321 NE ARG A 22 3.921 -14.793 2.712 1.00 0.00 N ATOM 322 CZ ARG A 22 3.469 -14.501 1.521 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.479 -13.662 1.385 1.00 0.00 N ATOM 324 NH2 ARG A 22 4.010 -15.047 0.467 1.00 0.00 N ATOM 0 H ARG A 22 2.081 -10.086 6.231 1.00 0.00 H new ATOM 0 HA ARG A 22 4.723 -11.208 6.534 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.094 -12.836 6.154 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.177 -11.824 5.055 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.753 -12.178 3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.954 -12.857 4.330 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.477 -14.807 4.792 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.217 -14.116 3.790 1.00 0.00 H new ATOM 0 HE ARG A 22 4.702 -15.441 2.816 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.057 -13.233 2.209 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.127 -13.435 0.455 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.785 -15.701 0.573 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.658 -14.820 -0.463 1.00 0.00 H new ATOM 338 N SER A 23 4.014 -9.653 3.720 1.00 0.00 N ATOM 339 CA SER A 23 4.654 -9.043 2.530 1.00 0.00 C ATOM 340 C SER A 23 5.660 -7.979 2.982 1.00 0.00 C ATOM 341 O SER A 23 6.698 -7.793 2.378 1.00 0.00 O ATOM 342 CB SER A 23 3.572 -8.414 1.658 1.00 0.00 C ATOM 343 OG SER A 23 2.654 -9.425 1.259 1.00 0.00 O ATOM 0 H SER A 23 3.007 -9.507 3.793 1.00 0.00 H new ATOM 0 HA SER A 23 5.184 -9.803 1.955 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.053 -7.630 2.209 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.020 -7.945 0.782 1.00 0.00 H new ATOM 0 HG SER A 23 2.226 -9.164 0.417 1.00 0.00 H new ATOM 349 N LEU A 24 5.359 -7.278 4.044 1.00 0.00 N ATOM 350 CA LEU A 24 6.295 -6.225 4.536 1.00 0.00 C ATOM 351 C LEU A 24 7.599 -6.860 5.026 1.00 0.00 C ATOM 352 O LEU A 24 8.679 -6.447 4.651 1.00 0.00 O ATOM 353 CB LEU A 24 5.645 -5.470 5.697 1.00 0.00 C ATOM 354 CG LEU A 24 6.619 -4.418 6.235 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.748 -3.271 5.232 1.00 0.00 C ATOM 356 CD2 LEU A 24 6.098 -3.878 7.567 1.00 0.00 C ATOM 0 H LEU A 24 4.506 -7.389 4.591 1.00 0.00 H new ATOM 0 HA LEU A 24 6.514 -5.540 3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.725 -4.991 5.363 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.372 -6.167 6.490 1.00 0.00 H new ATOM 0 HG LEU A 24 7.598 -4.874 6.384 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.442 -2.525 5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.122 -3.657 4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.772 -2.812 5.077 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.790 -3.129 7.952 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.118 -3.424 7.417 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.014 -4.696 8.283 1.00 0.00 H new ATOM 368 N ARG A 25 7.511 -7.855 5.865 1.00 0.00 N ATOM 369 CA ARG A 25 8.753 -8.499 6.376 1.00 0.00 C ATOM 370 C ARG A 25 9.447 -9.225 5.229 1.00 0.00 C ATOM 371 O ARG A 25 10.633 -9.485 5.269 1.00 0.00 O ATOM 372 CB ARG A 25 8.402 -9.489 7.487 1.00 0.00 C ATOM 373 CG ARG A 25 7.529 -10.603 6.919 1.00 0.00 C ATOM 374 CD ARG A 25 7.038 -11.494 8.058 1.00 0.00 C ATOM 375 NE ARG A 25 6.264 -12.634 7.496 1.00 0.00 N ATOM 376 CZ ARG A 25 5.258 -13.128 8.162 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.940 -12.637 9.329 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.568 -14.115 7.660 1.00 0.00 N ATOM 0 H ARG A 25 6.638 -8.248 6.217 1.00 0.00 H new ATOM 0 HA ARG A 25 9.421 -7.739 6.781 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.312 -9.909 7.916 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.877 -8.976 8.293 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.680 -10.178 6.384 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.096 -11.193 6.199 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.885 -11.865 8.635 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.414 -10.918 8.742 1.00 0.00 H new ATOM 0 HE ARG A 25 6.520 -13.028 6.591 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.479 -11.865 9.722 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.152 -13.025 9.848 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.816 -14.499 6.748 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.781 -14.503 8.180 1.00 0.00 H new ATOM 392 N ASN A 26 8.716 -9.544 4.198 1.00 0.00 N ATOM 393 CA ASN A 26 9.332 -10.240 3.038 1.00 0.00 C ATOM 394 C ASN A 26 10.082 -9.216 2.187 1.00 0.00 C ATOM 395 O ASN A 26 10.719 -9.552 1.209 1.00 0.00 O ATOM 396 CB ASN A 26 8.237 -10.888 2.191 1.00 0.00 C ATOM 397 CG ASN A 26 7.597 -12.043 2.960 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.187 -12.584 3.873 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.401 -12.444 2.625 1.00 0.00 N ATOM 0 H ASN A 26 7.718 -9.352 4.110 1.00 0.00 H new ATOM 0 HA ASN A 26 10.020 -11.008 3.393 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.479 -10.148 1.933 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.658 -11.253 1.254 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.961 -13.213 3.130 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.907 -11.989 1.858 1.00 0.00 H new ATOM 406 N GLY A 27 10.008 -7.968 2.555 1.00 0.00 N ATOM 407 CA GLY A 27 10.711 -6.916 1.773 1.00 0.00 C ATOM 408 C GLY A 27 9.858 -6.525 0.565 1.00 0.00 C ATOM 409 O GLY A 27 10.352 -5.996 -0.411 1.00 0.00 O ATOM 0 H GLY A 27 9.489 -7.631 3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.895 -6.043 2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.683 -7.282 1.442 1.00 0.00 H new ATOM 413 N ASP A 28 8.579 -6.784 0.622 1.00 0.00 N ATOM 414 CA ASP A 28 7.695 -6.429 -0.524 1.00 0.00 C ATOM 415 C ASP A 28 7.785 -4.925 -0.795 1.00 0.00 C ATOM 416 O ASP A 28 7.839 -4.491 -1.930 1.00 0.00 O ATOM 417 CB ASP A 28 6.252 -6.805 -0.179 1.00 0.00 C ATOM 418 CG ASP A 28 5.380 -6.689 -1.427 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.428 -5.650 -2.063 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.677 -7.641 -1.727 1.00 0.00 O ATOM 0 H ASP A 28 8.109 -7.226 1.412 1.00 0.00 H new ATOM 0 HA ASP A 28 8.012 -6.972 -1.414 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.214 -7.822 0.210 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.872 -6.149 0.605 1.00 0.00 H new ATOM 425 N CYS A 29 7.809 -4.125 0.236 1.00 0.00 N ATOM 426 CA CYS A 29 7.902 -2.651 0.038 1.00 0.00 C ATOM 427 C CYS A 29 9.248 -2.319 -0.602 1.00 0.00 C ATOM 428 O CYS A 29 9.439 -1.263 -1.171 1.00 0.00 O ATOM 429 CB CYS A 29 7.815 -1.942 1.392 1.00 0.00 C ATOM 430 SG CYS A 29 6.390 -2.565 2.318 1.00 0.00 S ATOM 0 H CYS A 29 7.768 -4.430 1.209 1.00 0.00 H new ATOM 0 HA CYS A 29 7.085 -2.320 -0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.730 -2.108 1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.723 -0.866 1.244 1.00 0.00 H new ATOM 435 N ASP A 30 10.192 -3.211 -0.489 1.00 0.00 N ATOM 436 CA ASP A 30 11.539 -2.948 -1.066 1.00 0.00 C ATOM 437 C ASP A 30 11.656 -3.596 -2.448 1.00 0.00 C ATOM 438 O ASP A 30 12.674 -3.491 -3.103 1.00 0.00 O ATOM 439 CB ASP A 30 12.601 -3.533 -0.134 1.00 0.00 C ATOM 440 CG ASP A 30 13.995 -3.181 -0.655 1.00 0.00 C ATOM 441 OD1 ASP A 30 14.076 -2.415 -1.601 1.00 0.00 O ATOM 442 OD2 ASP A 30 14.957 -3.683 -0.097 1.00 0.00 O ATOM 0 H ASP A 30 10.089 -4.112 -0.021 1.00 0.00 H new ATOM 0 HA ASP A 30 11.686 -1.873 -1.169 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.469 -3.141 0.874 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.488 -4.615 -0.072 1.00 0.00 H new ATOM 447 N ASN A 31 10.630 -4.260 -2.900 1.00 0.00 N ATOM 448 CA ASN A 31 10.698 -4.905 -4.237 1.00 0.00 C ATOM 449 C ASN A 31 10.021 -4.002 -5.268 1.00 0.00 C ATOM 450 O ASN A 31 8.837 -3.744 -5.200 1.00 0.00 O ATOM 451 CB ASN A 31 9.976 -6.250 -4.181 1.00 0.00 C ATOM 452 CG ASN A 31 10.264 -7.043 -5.457 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.845 -6.527 -6.390 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.879 -8.286 -5.534 1.00 0.00 N ATOM 0 H ASN A 31 9.749 -4.383 -2.401 1.00 0.00 H new ATOM 0 HA ASN A 31 11.739 -5.061 -4.521 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.305 -6.814 -3.308 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.903 -6.093 -4.073 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.066 -8.826 -6.379 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.391 -8.718 -4.750 1.00 0.00 H new ATOM 461 N ASP A 32 10.766 -3.518 -6.222 1.00 0.00 N ATOM 462 CA ASP A 32 10.167 -2.630 -7.257 1.00 0.00 C ATOM 463 C ASP A 32 9.035 -3.377 -7.958 1.00 0.00 C ATOM 464 O ASP A 32 8.049 -2.797 -8.367 1.00 0.00 O ATOM 465 CB ASP A 32 11.236 -2.252 -8.283 1.00 0.00 C ATOM 466 CG ASP A 32 12.287 -1.359 -7.619 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.088 -0.998 -6.471 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.273 -1.057 -8.270 1.00 0.00 O ATOM 0 H ASP A 32 11.764 -3.699 -6.330 1.00 0.00 H new ATOM 0 HA ASP A 32 9.779 -1.726 -6.788 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.706 -3.151 -8.682 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.780 -1.731 -9.125 1.00 0.00 H new ATOM 473 N ASP A 33 9.180 -4.663 -8.103 1.00 0.00 N ATOM 474 CA ASP A 33 8.132 -5.471 -8.779 1.00 0.00 C ATOM 475 C ASP A 33 6.863 -5.501 -7.925 1.00 0.00 C ATOM 476 O ASP A 33 5.780 -5.735 -8.424 1.00 0.00 O ATOM 477 CB ASP A 33 8.649 -6.897 -8.980 1.00 0.00 C ATOM 478 CG ASP A 33 7.706 -7.660 -9.910 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.782 -7.046 -10.419 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.922 -8.847 -10.099 1.00 0.00 O ATOM 0 H ASP A 33 9.989 -5.193 -7.778 1.00 0.00 H new ATOM 0 HA ASP A 33 7.898 -5.024 -9.745 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.653 -6.874 -9.403 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.720 -7.407 -8.019 1.00 0.00 H new ATOM 485 N LYS A 34 6.981 -5.279 -6.641 1.00 0.00 N ATOM 486 CA LYS A 34 5.771 -5.312 -5.773 1.00 0.00 C ATOM 487 C LYS A 34 5.487 -3.912 -5.228 1.00 0.00 C ATOM 488 O LYS A 34 4.558 -3.709 -4.471 1.00 0.00 O ATOM 489 CB LYS A 34 6.005 -6.265 -4.603 1.00 0.00 C ATOM 490 CG LYS A 34 6.571 -7.585 -5.126 1.00 0.00 C ATOM 491 CD LYS A 34 6.465 -8.650 -4.034 1.00 0.00 C ATOM 492 CE LYS A 34 7.104 -9.951 -4.522 1.00 0.00 C ATOM 493 NZ LYS A 34 6.809 -11.044 -3.553 1.00 0.00 N ATOM 0 H LYS A 34 7.858 -5.078 -6.161 1.00 0.00 H new ATOM 0 HA LYS A 34 4.920 -5.654 -6.362 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.697 -5.818 -3.889 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.070 -6.443 -4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.023 -7.902 -6.013 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.612 -7.455 -5.423 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.963 -8.306 -3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.419 -8.820 -3.778 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.718 -10.211 -5.508 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.182 -9.823 -4.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.243 -11.929 -3.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.198 -10.796 -2.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.780 -11.171 -3.476 1.00 0.00 H new ATOM 507 N LEU A 35 6.274 -2.941 -5.600 1.00 0.00 N ATOM 508 CA LEU A 35 6.028 -1.565 -5.092 1.00 0.00 C ATOM 509 C LEU A 35 4.623 -1.125 -5.495 1.00 0.00 C ATOM 510 O LEU A 35 3.885 -0.572 -4.700 1.00 0.00 O ATOM 511 CB LEU A 35 7.063 -0.601 -5.677 1.00 0.00 C ATOM 512 CG LEU A 35 8.320 -0.590 -4.803 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.349 0.369 -5.405 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.955 -0.114 -3.393 1.00 0.00 C ATOM 0 H LEU A 35 7.071 -3.040 -6.229 1.00 0.00 H new ATOM 0 HA LEU A 35 6.115 -1.557 -4.005 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.319 -0.902 -6.693 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.643 0.403 -5.738 1.00 0.00 H new ATOM 0 HG LEU A 35 8.738 -1.596 -4.755 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.245 0.378 -4.784 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.608 0.040 -6.411 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.928 1.373 -5.449 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.849 -0.105 -2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.539 0.892 -3.445 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.217 -0.790 -2.961 1.00 0.00 H new ATOM 526 N LEU A 36 4.237 -1.381 -6.712 1.00 0.00 N ATOM 527 CA LEU A 36 2.871 -0.996 -7.152 1.00 0.00 C ATOM 528 C LEU A 36 1.853 -1.828 -6.374 1.00 0.00 C ATOM 529 O LEU A 36 0.809 -1.347 -5.979 1.00 0.00 O ATOM 530 CB LEU A 36 2.718 -1.259 -8.651 1.00 0.00 C ATOM 531 CG LEU A 36 1.354 -0.751 -9.125 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.489 -0.154 -10.526 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.354 -1.912 -9.164 1.00 0.00 C ATOM 0 H LEU A 36 4.809 -1.840 -7.421 1.00 0.00 H new ATOM 0 HA LEU A 36 2.705 0.064 -6.962 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.515 -0.759 -9.201 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.811 -2.326 -8.855 1.00 0.00 H new ATOM 0 HG LEU A 36 0.997 0.013 -8.434 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.517 0.207 -10.863 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.196 0.675 -10.502 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.850 -0.918 -11.214 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.616 -1.546 -9.502 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.712 -2.678 -9.852 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.253 -2.339 -8.166 1.00 0.00 H new ATOM 545 N GLU A 37 2.153 -3.078 -6.149 1.00 0.00 N ATOM 546 CA GLU A 37 1.208 -3.948 -5.400 1.00 0.00 C ATOM 547 C GLU A 37 0.996 -3.371 -3.999 1.00 0.00 C ATOM 548 O GLU A 37 -0.099 -3.363 -3.481 1.00 0.00 O ATOM 549 CB GLU A 37 1.799 -5.355 -5.286 1.00 0.00 C ATOM 550 CG GLU A 37 2.037 -5.918 -6.688 1.00 0.00 C ATOM 551 CD GLU A 37 2.523 -7.364 -6.586 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.827 -7.789 -5.483 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.582 -8.022 -7.611 1.00 0.00 O ATOM 0 H GLU A 37 3.014 -3.533 -6.453 1.00 0.00 H new ATOM 0 HA GLU A 37 0.254 -3.994 -5.925 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.736 -5.324 -4.730 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.120 -6.003 -4.732 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.116 -5.874 -7.269 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.775 -5.312 -7.213 1.00 0.00 H new ATOM 560 N MET A 38 2.040 -2.886 -3.388 1.00 0.00 N ATOM 561 CA MET A 38 1.904 -2.308 -2.021 1.00 0.00 C ATOM 562 C MET A 38 1.136 -0.991 -2.087 1.00 0.00 C ATOM 563 O MET A 38 0.207 -0.765 -1.337 1.00 0.00 O ATOM 564 CB MET A 38 3.296 -2.053 -1.457 1.00 0.00 C ATOM 565 CG MET A 38 3.990 -3.390 -1.206 1.00 0.00 C ATOM 566 SD MET A 38 3.111 -4.293 0.094 1.00 0.00 S ATOM 567 CE MET A 38 2.241 -5.460 -0.984 1.00 0.00 C ATOM 0 H MET A 38 2.983 -2.865 -3.776 1.00 0.00 H new ATOM 0 HA MET A 38 1.361 -3.004 -1.382 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.879 -1.452 -2.155 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.227 -1.486 -0.529 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.010 -3.979 -2.123 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.026 -3.224 -0.911 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.171 -5.417 -0.779 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.421 -5.196 -2.026 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.606 -6.470 -0.797 1.00 0.00 H new ATOM 577 N GLY A 39 1.504 -0.124 -2.986 1.00 0.00 N ATOM 578 CA GLY A 39 0.782 1.171 -3.100 1.00 0.00 C ATOM 579 C GLY A 39 -0.697 0.881 -3.321 1.00 0.00 C ATOM 580 O GLY A 39 -1.561 1.650 -2.947 1.00 0.00 O ATOM 0 H GLY A 39 2.271 -0.255 -3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.921 1.763 -2.196 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.181 1.756 -3.929 1.00 0.00 H new ATOM 584 N TYR A 40 -0.992 -0.228 -3.936 1.00 0.00 N ATOM 585 CA TYR A 40 -2.408 -0.592 -4.201 1.00 0.00 C ATOM 586 C TYR A 40 -2.953 -1.471 -3.070 1.00 0.00 C ATOM 587 O TYR A 40 -4.003 -1.207 -2.519 1.00 0.00 O ATOM 588 CB TYR A 40 -2.482 -1.358 -5.523 1.00 0.00 C ATOM 589 CG TYR A 40 -3.880 -1.883 -5.727 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.271 -3.077 -5.111 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.781 -1.182 -6.537 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.565 -3.572 -5.304 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.076 -1.677 -6.731 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.469 -2.872 -6.114 1.00 0.00 C ATOM 595 OH TYR A 40 -7.745 -3.359 -6.306 1.00 0.00 O ATOM 0 H TYR A 40 -0.305 -0.904 -4.269 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.009 0.316 -4.258 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.204 -0.704 -6.350 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.770 -2.184 -5.517 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.574 -3.616 -4.487 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.478 -0.261 -7.012 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.867 -4.494 -4.829 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.772 -1.138 -7.356 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.242 -2.752 -6.893 1.00 0.00 H new ATOM 605 N TYR A 41 -2.258 -2.525 -2.733 1.00 0.00 N ATOM 606 CA TYR A 41 -2.753 -3.426 -1.653 1.00 0.00 C ATOM 607 C TYR A 41 -2.416 -2.863 -0.271 1.00 0.00 C ATOM 608 O TYR A 41 -3.274 -2.757 0.583 1.00 0.00 O ATOM 609 CB TYR A 41 -2.119 -4.811 -1.807 1.00 0.00 C ATOM 610 CG TYR A 41 -2.724 -5.515 -2.997 1.00 0.00 C ATOM 611 CD1 TYR A 41 -4.012 -6.056 -2.906 1.00 0.00 C ATOM 612 CD2 TYR A 41 -2.000 -5.631 -4.191 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.578 -6.708 -4.007 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.566 -6.283 -5.291 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.855 -6.823 -5.199 1.00 0.00 C ATOM 616 OH TYR A 41 -4.413 -7.465 -6.284 1.00 0.00 O ATOM 0 H TYR A 41 -1.372 -2.800 -3.157 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.837 -3.502 -1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.041 -4.716 -1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.280 -5.399 -0.903 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.569 -5.970 -1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.005 -5.217 -4.262 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.573 -7.122 -3.937 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.009 -6.370 -6.212 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.779 -7.456 -7.031 1.00 0.00 H new ATOM 626 N CYS A 42 -1.179 -2.518 -0.024 1.00 0.00 N ATOM 627 CA CYS A 42 -0.827 -1.991 1.324 1.00 0.00 C ATOM 628 C CYS A 42 -0.007 -0.704 1.212 1.00 0.00 C ATOM 629 O CYS A 42 1.176 -0.686 1.502 1.00 0.00 O ATOM 630 CB CYS A 42 -0.021 -3.043 2.081 1.00 0.00 C ATOM 631 SG CYS A 42 -0.764 -4.668 1.813 1.00 0.00 S ATOM 0 H CYS A 42 -0.408 -2.578 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.749 -1.766 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.014 -3.042 1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.004 -2.809 3.145 1.00 0.00 H new ATOM 636 N PRO A 43 -0.639 0.369 0.822 1.00 0.00 N ATOM 637 CA PRO A 43 0.032 1.695 0.693 1.00 0.00 C ATOM 638 C PRO A 43 0.453 2.242 2.058 1.00 0.00 C ATOM 639 O PRO A 43 1.449 2.925 2.194 1.00 0.00 O ATOM 640 CB PRO A 43 -1.043 2.591 0.072 1.00 0.00 C ATOM 641 CG PRO A 43 -2.341 1.938 0.412 1.00 0.00 C ATOM 642 CD PRO A 43 -2.063 0.439 0.462 1.00 0.00 C ATOM 0 HA PRO A 43 0.943 1.639 0.097 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.994 3.603 0.475 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.913 2.671 -1.007 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.718 2.296 1.370 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.100 2.168 -0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.689 -0.062 1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.259 -0.038 -0.498 1.00 0.00 H new ATOM 650 N VAL A 44 -0.312 1.941 3.070 1.00 0.00 N ATOM 651 CA VAL A 44 0.022 2.430 4.435 1.00 0.00 C ATOM 652 C VAL A 44 1.147 1.577 5.029 1.00 0.00 C ATOM 653 O VAL A 44 2.078 2.080 5.622 1.00 0.00 O ATOM 654 CB VAL A 44 -1.220 2.321 5.320 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.881 2.769 6.742 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.328 3.211 4.754 1.00 0.00 C ATOM 0 H VAL A 44 -1.158 1.375 3.009 1.00 0.00 H new ATOM 0 HA VAL A 44 0.350 3.468 4.382 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.559 1.285 5.341 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.769 2.690 7.370 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.093 2.133 7.146 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.539 3.804 6.726 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.214 3.134 5.384 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.987 4.246 4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.573 2.888 3.742 1.00 0.00 H new ATOM 666 N THR A 45 1.052 0.282 4.887 1.00 0.00 N ATOM 667 CA THR A 45 2.093 -0.624 5.455 1.00 0.00 C ATOM 668 C THR A 45 3.472 -0.327 4.856 1.00 0.00 C ATOM 669 O THR A 45 4.476 -0.405 5.535 1.00 0.00 O ATOM 670 CB THR A 45 1.723 -2.075 5.148 1.00 0.00 C ATOM 671 OG1 THR A 45 0.410 -2.342 5.622 1.00 0.00 O ATOM 672 CG2 THR A 45 2.720 -3.009 5.832 1.00 0.00 C ATOM 0 H THR A 45 0.292 -0.191 4.398 1.00 0.00 H new ATOM 0 HA THR A 45 2.137 -0.460 6.532 1.00 0.00 H new ATOM 0 HB THR A 45 1.755 -2.240 4.071 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.416 -3.163 6.157 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.457 -4.044 5.614 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.724 -2.804 5.461 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.691 -2.846 6.909 1.00 0.00 H new ATOM 680 N CYS A 46 3.542 -0.016 3.590 1.00 0.00 N ATOM 681 CA CYS A 46 4.876 0.245 2.975 1.00 0.00 C ATOM 682 C CYS A 46 5.287 1.710 3.168 1.00 0.00 C ATOM 683 O CYS A 46 6.388 2.097 2.834 1.00 0.00 O ATOM 684 CB CYS A 46 4.830 -0.097 1.488 1.00 0.00 C ATOM 685 SG CYS A 46 4.783 -1.897 1.294 1.00 0.00 S ATOM 0 H CYS A 46 2.744 0.068 2.961 1.00 0.00 H new ATOM 0 HA CYS A 46 5.618 -0.384 3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.952 0.354 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.703 0.313 0.981 1.00 0.00 H new ATOM 690 N GLY A 47 4.432 2.519 3.729 1.00 0.00 N ATOM 691 CA GLY A 47 4.805 3.943 3.965 1.00 0.00 C ATOM 692 C GLY A 47 4.628 4.777 2.693 1.00 0.00 C ATOM 693 O GLY A 47 5.384 5.695 2.440 1.00 0.00 O ATOM 0 H GLY A 47 3.494 2.258 4.034 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.188 4.356 4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.841 4.000 4.300 1.00 0.00 H new ATOM 697 N PHE A 48 3.631 4.490 1.902 1.00 0.00 N ATOM 698 CA PHE A 48 3.408 5.299 0.670 1.00 0.00 C ATOM 699 C PHE A 48 2.185 6.176 0.889 1.00 0.00 C ATOM 700 O PHE A 48 1.901 7.076 0.124 1.00 0.00 O ATOM 701 CB PHE A 48 3.158 4.379 -0.524 1.00 0.00 C ATOM 702 CG PHE A 48 4.305 3.408 -0.688 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.596 3.742 -0.252 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.073 2.168 -1.289 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.647 2.834 -0.420 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.124 1.264 -1.458 1.00 0.00 C ATOM 707 CZ PHE A 48 6.411 1.594 -1.025 1.00 0.00 C ATOM 0 H PHE A 48 2.964 3.734 2.054 1.00 0.00 H new ATOM 0 HA PHE A 48 4.288 5.910 0.467 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.227 3.831 -0.381 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.043 4.972 -1.431 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.778 4.700 0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.079 1.908 -1.623 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.641 3.090 -0.083 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.942 0.307 -1.925 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.222 0.893 -1.157 1.00 0.00 H new ATOM 717 N CYS A 49 1.461 5.917 1.937 1.00 0.00 N ATOM 718 CA CYS A 49 0.252 6.731 2.225 1.00 0.00 C ATOM 719 C CYS A 49 -0.051 6.670 3.721 1.00 0.00 C ATOM 720 O CYS A 49 0.596 5.960 4.466 1.00 0.00 O ATOM 721 CB CYS A 49 -0.932 6.178 1.435 1.00 0.00 C ATOM 722 SG CYS A 49 -2.131 7.503 1.143 1.00 0.00 S ATOM 0 H CYS A 49 1.655 5.174 2.609 1.00 0.00 H new ATOM 0 HA CYS A 49 0.426 7.767 1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.590 5.767 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.401 5.362 1.985 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.139 7.035 0.468 1.00 0.00 H new