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 16 LYS NZ :NH3+ -159:sc= -7.19! (180deg=-1.69!) USER MOD Set 1.2: A 17 ASN : amide:sc= -6.38! C(o=-14!,f=-15!) USER MOD Single : A 23 SER OG : rot -161:sc= 1.18 USER MOD Single : A 26 ASN : amide:sc= -4.53! C(o=-4.5!,f=-3.5!) USER MOD Single : A 31 ASN : amide:sc= -3.57 K(o=-3.6,f=-5.9!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -131:sc= -1.14 (180deg=-6.72!) 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 -28:sc= -2.54! USER MOD Single : A 49 CYS SG : rot 180:sc= -0.504 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.885 2.415 3.105 1.00 0.00 N ATOM 176 CA ALA A 13 -5.901 1.401 4.193 1.00 0.00 C ATOM 177 C ALA A 13 -5.274 0.098 3.698 1.00 0.00 C ATOM 178 O ALA A 13 -5.326 -0.224 2.529 1.00 0.00 O ATOM 179 CB ALA A 13 -7.345 1.155 4.625 1.00 0.00 C ATOM 0 HA ALA A 13 -5.324 1.766 5.043 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.365 0.412 5.423 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.781 2.087 4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.922 0.790 3.775 1.00 0.00 H new ATOM 185 N ASP A 14 -4.684 -0.656 4.583 1.00 0.00 N ATOM 186 CA ASP A 14 -4.058 -1.936 4.160 1.00 0.00 C ATOM 187 C ASP A 14 -5.148 -2.920 3.742 1.00 0.00 C ATOM 188 O ASP A 14 -6.135 -3.100 4.427 1.00 0.00 O ATOM 189 CB ASP A 14 -3.258 -2.522 5.324 1.00 0.00 C ATOM 190 CG ASP A 14 -2.049 -1.632 5.604 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.672 -0.885 4.716 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.517 -1.712 6.698 1.00 0.00 O ATOM 0 H ASP A 14 -4.609 -0.441 5.577 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.390 -1.754 3.318 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.886 -2.593 6.212 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.931 -3.534 5.083 1.00 0.00 H new ATOM 197 N GLU A 15 -4.974 -3.561 2.621 1.00 0.00 N ATOM 198 CA GLU A 15 -5.998 -4.533 2.153 1.00 0.00 C ATOM 199 C GLU A 15 -6.162 -5.631 3.200 1.00 0.00 C ATOM 200 O GLU A 15 -5.204 -6.092 3.789 1.00 0.00 O ATOM 201 CB GLU A 15 -5.544 -5.151 0.832 1.00 0.00 C ATOM 202 CG GLU A 15 -6.271 -4.472 -0.331 1.00 0.00 C ATOM 203 CD GLU A 15 -6.229 -2.953 -0.154 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.409 -2.487 0.620 1.00 0.00 O ATOM 205 OE2 GLU A 15 -7.023 -2.281 -0.791 1.00 0.00 O ATOM 0 H GLU A 15 -4.166 -3.453 2.008 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.950 -4.023 2.006 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.466 -5.036 0.717 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.752 -6.221 0.829 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.804 -4.750 -1.276 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.305 -4.814 -0.374 1.00 0.00 H new ATOM 212 N LYS A 16 -7.370 -6.053 3.439 1.00 0.00 N ATOM 213 CA LYS A 16 -7.591 -7.120 4.449 1.00 0.00 C ATOM 214 C LYS A 16 -7.423 -8.491 3.789 1.00 0.00 C ATOM 215 O LYS A 16 -7.192 -9.485 4.448 1.00 0.00 O ATOM 216 CB LYS A 16 -9.000 -6.988 5.024 1.00 0.00 C ATOM 217 CG LYS A 16 -10.030 -7.325 3.948 1.00 0.00 C ATOM 218 CD LYS A 16 -11.436 -7.086 4.503 1.00 0.00 C ATOM 219 CE LYS A 16 -12.471 -7.685 3.547 1.00 0.00 C ATOM 220 NZ LYS A 16 -11.787 -8.148 2.310 1.00 0.00 N ATOM 0 H LYS A 16 -8.212 -5.706 2.980 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.863 -7.020 5.254 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.119 -7.656 5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.160 -5.974 5.389 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.865 -6.708 3.065 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.921 -8.364 3.636 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.531 -7.540 5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.614 -6.018 4.625 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.986 -8.518 4.025 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.229 -6.941 3.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.479 -8.220 1.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.045 -7.468 2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.359 -9.081 2.479 1.00 0.00 H new ATOM 234 N ASN A 17 -7.536 -8.551 2.489 1.00 0.00 N ATOM 235 CA ASN A 17 -7.380 -9.856 1.790 1.00 0.00 C ATOM 236 C ASN A 17 -5.906 -10.076 1.448 1.00 0.00 C ATOM 237 O ASN A 17 -5.523 -11.118 0.953 1.00 0.00 O ATOM 238 CB ASN A 17 -8.205 -9.838 0.500 1.00 0.00 C ATOM 239 CG ASN A 17 -9.664 -9.531 0.838 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.312 -10.293 1.525 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.208 -8.433 0.389 1.00 0.00 N ATOM 0 H ASN A 17 -7.729 -7.753 1.883 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.727 -10.662 2.436 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.813 -9.087 -0.186 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.132 -10.801 -0.006 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.178 -8.215 0.616 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.663 -7.793 -0.188 1.00 0.00 H new ATOM 248 N PHE A 18 -5.076 -9.101 1.705 1.00 0.00 N ATOM 249 CA PHE A 18 -3.627 -9.256 1.392 1.00 0.00 C ATOM 250 C PHE A 18 -2.814 -9.235 2.689 1.00 0.00 C ATOM 251 O PHE A 18 -3.023 -8.400 3.546 1.00 0.00 O ATOM 252 CB PHE A 18 -3.175 -8.103 0.494 1.00 0.00 C ATOM 253 CG PHE A 18 -1.809 -8.413 -0.063 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.689 -9.170 -1.235 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.662 -7.946 0.587 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.423 -9.461 -1.754 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.604 -8.236 0.069 1.00 0.00 C ATOM 258 CZ PHE A 18 0.725 -8.994 -1.101 1.00 0.00 C ATOM 0 H PHE A 18 -5.338 -8.206 2.117 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.468 -10.205 0.880 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.887 -7.958 -0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.146 -7.173 1.062 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.574 -9.529 -1.738 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.754 -7.361 1.490 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.331 -10.045 -2.658 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.489 -7.875 0.572 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.703 -9.219 -1.500 1.00 0.00 H new ATOM 268 N ASP A 19 -1.886 -10.140 2.836 1.00 0.00 N ATOM 269 CA ASP A 19 -1.061 -10.160 4.075 1.00 0.00 C ATOM 270 C ASP A 19 0.025 -9.087 3.965 1.00 0.00 C ATOM 271 O ASP A 19 1.136 -9.353 3.549 1.00 0.00 O ATOM 272 CB ASP A 19 -0.413 -11.535 4.238 1.00 0.00 C ATOM 273 CG ASP A 19 -1.502 -12.607 4.315 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.621 -12.261 4.659 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.198 -13.753 4.027 1.00 0.00 O ATOM 0 H ASP A 19 -1.664 -10.865 2.153 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.691 -9.959 4.942 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.252 -11.737 3.398 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.198 -11.556 5.141 1.00 0.00 H new ATOM 280 N CYS A 20 -0.294 -7.875 4.321 1.00 0.00 N ATOM 281 CA CYS A 20 0.707 -6.777 4.230 1.00 0.00 C ATOM 282 C CYS A 20 1.813 -7.006 5.257 1.00 0.00 C ATOM 283 O CYS A 20 2.966 -6.702 5.026 1.00 0.00 O ATOM 284 CB CYS A 20 0.005 -5.451 4.521 1.00 0.00 C ATOM 285 SG CYS A 20 -1.456 -5.311 3.463 1.00 0.00 S ATOM 0 H CYS A 20 -1.210 -7.596 4.673 1.00 0.00 H new ATOM 0 HA CYS A 20 1.146 -6.755 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.285 -5.401 5.571 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.684 -4.618 4.338 1.00 0.00 H new ATOM 290 N ARG A 21 1.463 -7.538 6.392 1.00 0.00 N ATOM 291 CA ARG A 21 2.478 -7.792 7.449 1.00 0.00 C ATOM 292 C ARG A 21 3.496 -8.817 6.939 1.00 0.00 C ATOM 293 O ARG A 21 4.692 -8.618 7.025 1.00 0.00 O ATOM 294 CB ARG A 21 1.764 -8.342 8.684 1.00 0.00 C ATOM 295 CG ARG A 21 2.597 -8.068 9.940 1.00 0.00 C ATOM 296 CD ARG A 21 3.933 -8.808 9.853 1.00 0.00 C ATOM 297 NE ARG A 21 4.615 -8.760 11.179 1.00 0.00 N ATOM 298 CZ ARG A 21 4.107 -9.387 12.203 1.00 0.00 C ATOM 299 NH1 ARG A 21 3.005 -10.076 12.072 1.00 0.00 N ATOM 300 NH2 ARG A 21 4.706 -9.331 13.359 1.00 0.00 N ATOM 0 H ARG A 21 0.510 -7.810 6.635 1.00 0.00 H new ATOM 0 HA ARG A 21 3.000 -6.869 7.703 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.782 -7.880 8.782 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.602 -9.414 8.573 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.771 -6.997 10.044 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.050 -8.390 10.826 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.769 -9.843 9.554 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.565 -8.352 9.090 1.00 0.00 H new ATOM 0 HE ARG A 21 5.483 -8.234 11.285 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.539 -10.125 11.166 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.611 -10.565 12.876 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.570 -8.798 13.461 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.311 -9.820 14.162 1.00 0.00 H new ATOM 314 N ARG A 22 3.031 -9.907 6.395 1.00 0.00 N ATOM 315 CA ARG A 22 3.975 -10.933 5.872 1.00 0.00 C ATOM 316 C ARG A 22 4.737 -10.359 4.681 1.00 0.00 C ATOM 317 O ARG A 22 5.939 -10.496 4.569 1.00 0.00 O ATOM 318 CB ARG A 22 3.191 -12.164 5.426 1.00 0.00 C ATOM 319 CG ARG A 22 3.897 -12.809 4.236 1.00 0.00 C ATOM 320 CD ARG A 22 3.283 -14.178 3.951 1.00 0.00 C ATOM 321 NE ARG A 22 3.926 -14.761 2.740 1.00 0.00 N ATOM 322 CZ ARG A 22 3.499 -14.432 1.552 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.507 -13.591 1.428 1.00 0.00 N ATOM 324 NH2 ARG A 22 4.062 -14.937 0.491 1.00 0.00 N ATOM 0 H ARG A 22 2.041 -10.131 6.290 1.00 0.00 H new ATOM 0 HA ARG A 22 4.679 -11.214 6.655 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.113 -12.877 6.247 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.175 -11.882 5.151 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.807 -12.170 3.358 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.961 -12.914 4.446 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.425 -14.839 4.806 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.208 -14.083 3.797 1.00 0.00 H new ATOM 0 HE ARG A 22 4.700 -15.418 2.840 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.069 -13.193 2.259 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.171 -13.332 0.500 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.838 -15.591 0.588 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.726 -14.678 -0.437 1.00 0.00 H new ATOM 338 N SER A 23 4.042 -9.716 3.791 1.00 0.00 N ATOM 339 CA SER A 23 4.715 -9.127 2.608 1.00 0.00 C ATOM 340 C SER A 23 5.686 -8.034 3.066 1.00 0.00 C ATOM 341 O SER A 23 6.745 -7.855 2.500 1.00 0.00 O ATOM 342 CB SER A 23 3.657 -8.533 1.679 1.00 0.00 C ATOM 343 OG SER A 23 2.750 -9.559 1.294 1.00 0.00 O ATOM 0 H SER A 23 3.033 -9.573 3.833 1.00 0.00 H new ATOM 0 HA SER A 23 5.274 -9.896 2.075 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.123 -7.728 2.183 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.130 -8.099 0.798 1.00 0.00 H new ATOM 0 HG SER A 23 2.269 -9.284 0.485 1.00 0.00 H new ATOM 349 N LEU A 24 5.330 -7.301 4.090 1.00 0.00 N ATOM 350 CA LEU A 24 6.233 -6.218 4.585 1.00 0.00 C ATOM 351 C LEU A 24 7.534 -6.819 5.117 1.00 0.00 C ATOM 352 O LEU A 24 8.614 -6.369 4.788 1.00 0.00 O ATOM 353 CB LEU A 24 5.540 -5.455 5.717 1.00 0.00 C ATOM 354 CG LEU A 24 6.473 -4.356 6.233 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.564 -3.234 5.200 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.926 -3.801 7.550 1.00 0.00 C ATOM 0 H LEU A 24 4.455 -7.405 4.604 1.00 0.00 H new ATOM 0 HA LEU A 24 6.458 -5.542 3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.608 -5.018 5.359 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.282 -6.138 6.526 1.00 0.00 H new ATOM 0 HG LEU A 24 7.467 -4.771 6.400 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.228 -2.453 5.569 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.956 -3.632 4.264 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.572 -2.816 5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.589 -3.018 7.919 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.932 -3.386 7.385 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.867 -4.603 8.286 1.00 0.00 H new ATOM 368 N ARG A 25 7.448 -7.830 5.938 1.00 0.00 N ATOM 369 CA ARG A 25 8.689 -8.445 6.485 1.00 0.00 C ATOM 370 C ARG A 25 9.454 -9.101 5.341 1.00 0.00 C ATOM 371 O ARG A 25 10.653 -9.287 5.402 1.00 0.00 O ATOM 372 CB ARG A 25 8.334 -9.497 7.536 1.00 0.00 C ATOM 373 CG ARG A 25 7.425 -10.551 6.908 1.00 0.00 C ATOM 374 CD ARG A 25 7.161 -11.668 7.919 1.00 0.00 C ATOM 375 NE ARG A 25 6.239 -11.170 8.978 1.00 0.00 N ATOM 376 CZ ARG A 25 5.607 -12.018 9.741 1.00 0.00 C ATOM 377 NH1 ARG A 25 5.778 -13.300 9.577 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.805 -11.582 10.673 1.00 0.00 N ATOM 0 H ARG A 25 6.575 -8.255 6.252 1.00 0.00 H new ATOM 0 HA ARG A 25 9.303 -7.676 6.954 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.241 -9.964 7.920 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.834 -9.027 8.383 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.484 -10.097 6.599 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.891 -10.960 6.012 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.724 -12.531 7.418 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.099 -11.999 8.365 1.00 0.00 H new ATOM 0 HE ARG A 25 6.102 -10.167 9.106 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.407 -13.642 8.851 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.283 -13.961 10.175 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.673 -10.579 10.804 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.310 -12.244 11.271 1.00 0.00 H new ATOM 392 N ASN A 26 8.761 -9.453 4.297 1.00 0.00 N ATOM 393 CA ASN A 26 9.431 -10.099 3.137 1.00 0.00 C ATOM 394 C ASN A 26 10.150 -9.031 2.313 1.00 0.00 C ATOM 395 O ASN A 26 10.841 -9.327 1.358 1.00 0.00 O ATOM 396 CB ASN A 26 8.373 -10.783 2.271 1.00 0.00 C ATOM 397 CG ASN A 26 7.718 -11.917 3.058 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.303 -12.451 3.980 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.514 -12.306 2.737 1.00 0.00 N ATOM 0 H ASN A 26 7.755 -9.321 4.197 1.00 0.00 H new ATOM 0 HA ASN A 26 10.154 -10.836 3.487 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.619 -10.059 1.962 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.830 -11.175 1.363 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.065 -13.058 3.260 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.023 -11.858 1.963 1.00 0.00 H new ATOM 406 N GLY A 27 9.994 -7.790 2.678 1.00 0.00 N ATOM 407 CA GLY A 27 10.667 -6.700 1.919 1.00 0.00 C ATOM 408 C GLY A 27 9.832 -6.344 0.689 1.00 0.00 C ATOM 409 O GLY A 27 10.321 -5.770 -0.264 1.00 0.00 O ATOM 0 H GLY A 27 9.429 -7.483 3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.790 -5.823 2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.665 -7.016 1.615 1.00 0.00 H new ATOM 413 N ASP A 28 8.572 -6.685 0.701 1.00 0.00 N ATOM 414 CA ASP A 28 7.704 -6.370 -0.467 1.00 0.00 C ATOM 415 C ASP A 28 7.741 -4.865 -0.743 1.00 0.00 C ATOM 416 O ASP A 28 7.780 -4.434 -1.879 1.00 0.00 O ATOM 417 CB ASP A 28 6.270 -6.802 -0.156 1.00 0.00 C ATOM 418 CG ASP A 28 5.427 -6.719 -1.427 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.403 -5.659 -2.027 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.816 -7.716 -1.778 1.00 0.00 O ATOM 0 H ASP A 28 8.107 -7.168 1.470 1.00 0.00 H new ATOM 0 HA ASP A 28 8.064 -6.903 -1.347 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.262 -7.820 0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.845 -6.162 0.617 1.00 0.00 H new ATOM 425 N CYS A 29 7.737 -4.061 0.284 1.00 0.00 N ATOM 426 CA CYS A 29 7.782 -2.585 0.075 1.00 0.00 C ATOM 427 C CYS A 29 9.133 -2.214 -0.539 1.00 0.00 C ATOM 428 O CYS A 29 9.297 -1.168 -1.134 1.00 0.00 O ATOM 429 CB CYS A 29 7.635 -1.867 1.419 1.00 0.00 C ATOM 430 SG CYS A 29 6.200 -2.518 2.309 1.00 0.00 S ATOM 0 H CYS A 29 7.705 -4.361 1.258 1.00 0.00 H new ATOM 0 HA CYS A 29 6.969 -2.286 -0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.537 -2.004 2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.519 -0.795 1.258 1.00 0.00 H new ATOM 435 N ASP A 30 10.109 -3.067 -0.381 1.00 0.00 N ATOM 436 CA ASP A 30 11.457 -2.770 -0.938 1.00 0.00 C ATOM 437 C ASP A 30 11.610 -3.415 -2.315 1.00 0.00 C ATOM 438 O ASP A 30 12.633 -3.291 -2.957 1.00 0.00 O ATOM 439 CB ASP A 30 12.522 -3.337 0.002 1.00 0.00 C ATOM 440 CG ASP A 30 13.911 -2.970 -0.518 1.00 0.00 C ATOM 441 OD1 ASP A 30 14.333 -1.851 -0.282 1.00 0.00 O ATOM 442 OD2 ASP A 30 14.528 -3.814 -1.148 1.00 0.00 O ATOM 0 H ASP A 30 10.029 -3.957 0.111 1.00 0.00 H new ATOM 0 HA ASP A 30 11.576 -1.691 -1.033 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.382 -2.940 1.008 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.422 -4.420 0.070 1.00 0.00 H new ATOM 447 N ASN A 31 10.606 -4.107 -2.777 1.00 0.00 N ATOM 448 CA ASN A 31 10.712 -4.756 -4.108 1.00 0.00 C ATOM 449 C ASN A 31 10.014 -3.885 -5.151 1.00 0.00 C ATOM 450 O ASN A 31 8.813 -3.709 -5.127 1.00 0.00 O ATOM 451 CB ASN A 31 10.043 -6.128 -4.052 1.00 0.00 C ATOM 452 CG ASN A 31 10.382 -6.915 -5.317 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.004 -6.396 -6.223 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.995 -8.155 -5.417 1.00 0.00 N ATOM 0 H ASN A 31 9.721 -4.249 -2.291 1.00 0.00 H new ATOM 0 HA ASN A 31 11.761 -4.874 -4.380 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.381 -6.673 -3.171 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.963 -6.014 -3.961 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.214 -8.691 -6.256 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.473 -8.589 -4.656 1.00 0.00 H new ATOM 461 N ASP A 32 10.760 -3.335 -6.067 1.00 0.00 N ATOM 462 CA ASP A 32 10.143 -2.476 -7.111 1.00 0.00 C ATOM 463 C ASP A 32 9.061 -3.275 -7.833 1.00 0.00 C ATOM 464 O ASP A 32 8.046 -2.745 -8.244 1.00 0.00 O ATOM 465 CB ASP A 32 11.215 -2.044 -8.113 1.00 0.00 C ATOM 466 CG ASP A 32 12.238 -1.150 -7.412 1.00 0.00 C ATOM 467 OD1 ASP A 32 11.988 -0.773 -6.278 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.257 -0.860 -8.018 1.00 0.00 O ATOM 0 H ASP A 32 11.772 -3.444 -6.137 1.00 0.00 H new ATOM 0 HA ASP A 32 9.703 -1.591 -6.651 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.709 -2.920 -8.533 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.756 -1.508 -8.944 1.00 0.00 H new ATOM 473 N ASP A 33 9.277 -4.551 -7.992 1.00 0.00 N ATOM 474 CA ASP A 33 8.275 -5.403 -8.688 1.00 0.00 C ATOM 475 C ASP A 33 6.992 -5.485 -7.859 1.00 0.00 C ATOM 476 O ASP A 33 5.932 -5.770 -8.376 1.00 0.00 O ATOM 477 CB ASP A 33 8.848 -6.809 -8.878 1.00 0.00 C ATOM 478 CG ASP A 33 7.874 -7.645 -9.710 1.00 0.00 C ATOM 479 OD1 ASP A 33 7.930 -7.548 -10.925 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.094 -8.370 -9.118 1.00 0.00 O ATOM 0 H ASP A 33 10.110 -5.042 -7.667 1.00 0.00 H new ATOM 0 HA ASP A 33 8.046 -4.964 -9.659 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.816 -6.755 -9.376 1.00 0.00 H new ATOM 0 HB3 ASP A 33 9.014 -7.280 -7.909 1.00 0.00 H new ATOM 485 N LYS A 34 7.077 -5.255 -6.576 1.00 0.00 N ATOM 486 CA LYS A 34 5.853 -5.339 -5.731 1.00 0.00 C ATOM 487 C LYS A 34 5.487 -3.951 -5.207 1.00 0.00 C ATOM 488 O LYS A 34 4.518 -3.784 -4.492 1.00 0.00 O ATOM 489 CB LYS A 34 6.111 -6.270 -4.548 1.00 0.00 C ATOM 490 CG LYS A 34 6.755 -7.563 -5.049 1.00 0.00 C ATOM 491 CD LYS A 34 6.705 -8.617 -3.943 1.00 0.00 C ATOM 492 CE LYS A 34 7.491 -9.856 -4.377 1.00 0.00 C ATOM 493 NZ LYS A 34 6.540 -10.935 -4.767 1.00 0.00 N ATOM 0 H LYS A 34 7.935 -5.014 -6.080 1.00 0.00 H new ATOM 0 HA LYS A 34 5.031 -5.727 -6.333 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.764 -5.783 -3.824 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.175 -6.492 -4.035 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.231 -7.924 -5.934 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.788 -7.377 -5.343 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.125 -8.212 -3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.670 -8.887 -3.730 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.143 -9.611 -5.215 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.131 -10.197 -3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.073 -11.778 -5.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.935 -11.175 -3.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.947 -10.607 -5.556 1.00 0.00 H new ATOM 507 N LEU A 35 6.249 -2.948 -5.552 1.00 0.00 N ATOM 508 CA LEU A 35 5.926 -1.580 -5.063 1.00 0.00 C ATOM 509 C LEU A 35 4.510 -1.211 -5.506 1.00 0.00 C ATOM 510 O LEU A 35 3.727 -0.692 -4.734 1.00 0.00 O ATOM 511 CB LEU A 35 6.935 -0.576 -5.629 1.00 0.00 C ATOM 512 CG LEU A 35 8.176 -0.522 -4.731 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.182 0.476 -5.310 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.772 -0.066 -3.328 1.00 0.00 C ATOM 0 H LEU A 35 7.075 -3.017 -6.147 1.00 0.00 H new ATOM 0 HA LEU A 35 5.982 -1.555 -3.975 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.220 -0.864 -6.641 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.480 0.412 -5.695 1.00 0.00 H new ATOM 0 HG LEU A 35 8.627 -1.513 -4.680 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.065 0.515 -4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.472 0.160 -6.312 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.726 1.465 -5.359 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.655 -0.028 -2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.321 0.925 -3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.052 -0.770 -2.910 1.00 0.00 H new ATOM 526 N LEU A 36 4.165 -1.491 -6.732 1.00 0.00 N ATOM 527 CA LEU A 36 2.791 -1.174 -7.204 1.00 0.00 C ATOM 528 C LEU A 36 1.795 -2.033 -6.427 1.00 0.00 C ATOM 529 O LEU A 36 0.730 -1.587 -6.052 1.00 0.00 O ATOM 530 CB LEU A 36 2.679 -1.480 -8.701 1.00 0.00 C ATOM 531 CG LEU A 36 1.320 -1.009 -9.229 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.496 -0.425 -10.631 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.354 -2.195 -9.295 1.00 0.00 C ATOM 0 H LEU A 36 4.775 -1.925 -7.425 1.00 0.00 H new ATOM 0 HA LEU A 36 2.576 -0.118 -7.040 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.482 -0.982 -9.244 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.794 -2.550 -8.872 1.00 0.00 H new ATOM 0 HG LEU A 36 0.917 -0.248 -8.560 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.530 -0.089 -11.009 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.183 0.420 -10.590 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.900 -1.189 -11.295 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.612 -1.857 -9.671 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.757 -2.956 -9.963 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.228 -2.617 -8.298 1.00 0.00 H new ATOM 545 N GLU A 37 2.143 -3.266 -6.172 1.00 0.00 N ATOM 546 CA GLU A 37 1.222 -4.155 -5.412 1.00 0.00 C ATOM 547 C GLU A 37 0.968 -3.546 -4.037 1.00 0.00 C ATOM 548 O GLU A 37 -0.137 -3.553 -3.538 1.00 0.00 O ATOM 549 CB GLU A 37 1.875 -5.528 -5.233 1.00 0.00 C ATOM 550 CG GLU A 37 2.111 -6.177 -6.597 1.00 0.00 C ATOM 551 CD GLU A 37 2.688 -7.582 -6.397 1.00 0.00 C ATOM 552 OE1 GLU A 37 3.114 -7.873 -5.292 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.698 -8.339 -7.353 1.00 0.00 O ATOM 0 H GLU A 37 3.024 -3.694 -6.457 1.00 0.00 H new ATOM 0 HA GLU A 37 0.283 -4.261 -5.955 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.821 -5.423 -4.702 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.236 -6.167 -4.623 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.175 -6.232 -7.153 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.798 -5.570 -7.187 1.00 0.00 H new ATOM 560 N MET A 38 1.988 -3.025 -3.422 1.00 0.00 N ATOM 561 CA MET A 38 1.821 -2.420 -2.074 1.00 0.00 C ATOM 562 C MET A 38 1.031 -1.116 -2.176 1.00 0.00 C ATOM 563 O MET A 38 0.105 -0.882 -1.426 1.00 0.00 O ATOM 564 CB MET A 38 3.198 -2.136 -1.493 1.00 0.00 C ATOM 565 CG MET A 38 3.898 -3.461 -1.189 1.00 0.00 C ATOM 566 SD MET A 38 2.994 -4.339 0.110 1.00 0.00 S ATOM 567 CE MET A 38 2.209 -5.581 -0.950 1.00 0.00 C ATOM 0 H MET A 38 2.936 -2.992 -3.796 1.00 0.00 H new ATOM 0 HA MET A 38 1.276 -3.110 -1.430 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.790 -1.552 -2.198 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.107 -1.542 -0.584 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.947 -4.073 -2.090 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.925 -3.278 -0.872 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.143 -5.628 -0.727 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.349 -5.308 -1.996 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.662 -6.555 -0.766 1.00 0.00 H new ATOM 577 N GLY A 39 1.380 -0.267 -3.103 1.00 0.00 N ATOM 578 CA GLY A 39 0.633 1.011 -3.247 1.00 0.00 C ATOM 579 C GLY A 39 -0.843 0.686 -3.459 1.00 0.00 C ATOM 580 O GLY A 39 -1.720 1.462 -3.135 1.00 0.00 O ATOM 0 H GLY A 39 2.146 -0.403 -3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.761 1.627 -2.357 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.020 1.583 -4.090 1.00 0.00 H new ATOM 584 N TYR A 40 -1.113 -0.463 -4.011 1.00 0.00 N ATOM 585 CA TYR A 40 -2.521 -0.866 -4.261 1.00 0.00 C ATOM 586 C TYR A 40 -3.037 -1.734 -3.107 1.00 0.00 C ATOM 587 O TYR A 40 -4.077 -1.471 -2.538 1.00 0.00 O ATOM 588 CB TYR A 40 -2.577 -1.670 -5.561 1.00 0.00 C ATOM 589 CG TYR A 40 -3.961 -2.238 -5.743 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.314 -3.429 -5.099 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.889 -1.581 -6.559 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.595 -3.964 -5.266 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.173 -2.116 -6.728 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.525 -3.309 -6.081 1.00 0.00 C ATOM 595 OH TYR A 40 -7.788 -3.837 -6.246 1.00 0.00 O ATOM 0 H TYR A 40 -0.412 -1.144 -4.301 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.145 0.025 -4.338 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.320 -1.032 -6.407 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.843 -2.475 -5.535 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.596 -3.936 -4.472 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.616 -0.663 -7.058 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.866 -4.882 -4.766 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.891 -1.610 -7.356 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.309 -3.259 -6.841 1.00 0.00 H new ATOM 605 N TYR A 41 -2.328 -2.783 -2.780 1.00 0.00 N ATOM 606 CA TYR A 41 -2.785 -3.689 -1.688 1.00 0.00 C ATOM 607 C TYR A 41 -2.451 -3.117 -0.309 1.00 0.00 C ATOM 608 O TYR A 41 -3.268 -3.146 0.591 1.00 0.00 O ATOM 609 CB TYR A 41 -2.103 -5.052 -1.841 1.00 0.00 C ATOM 610 CG TYR A 41 -2.669 -5.772 -3.043 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.927 -6.379 -2.962 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.940 -5.831 -4.239 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.458 -7.044 -4.072 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.471 -6.498 -5.349 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.730 -7.104 -5.267 1.00 0.00 C ATOM 616 OH TYR A 41 -4.254 -7.759 -6.361 1.00 0.00 O ATOM 0 H TYR A 41 -1.450 -3.051 -3.224 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.867 -3.791 -1.765 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.027 -4.920 -1.957 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.256 -5.649 -0.942 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.489 -6.334 -2.041 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.969 -5.362 -4.304 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.430 -7.511 -4.008 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.909 -6.545 -6.270 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.622 -7.706 -7.108 1.00 0.00 H new ATOM 626 N CYS A 42 -1.261 -2.624 -0.112 1.00 0.00 N ATOM 627 CA CYS A 42 -0.912 -2.090 1.236 1.00 0.00 C ATOM 628 C CYS A 42 -0.140 -0.778 1.123 1.00 0.00 C ATOM 629 O CYS A 42 1.029 -0.715 1.447 1.00 0.00 O ATOM 630 CB CYS A 42 -0.050 -3.112 1.971 1.00 0.00 C ATOM 631 SG CYS A 42 -0.702 -4.770 1.672 1.00 0.00 S ATOM 0 H CYS A 42 -0.523 -2.567 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.836 -1.904 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.983 -3.048 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.045 -2.898 3.040 1.00 0.00 H new ATOM 636 N PRO A 43 -0.792 0.266 0.692 1.00 0.00 N ATOM 637 CA PRO A 43 -0.152 1.607 0.561 1.00 0.00 C ATOM 638 C PRO A 43 0.258 2.163 1.928 1.00 0.00 C ATOM 639 O PRO A 43 1.231 2.876 2.056 1.00 0.00 O ATOM 640 CB PRO A 43 -1.250 2.471 -0.068 1.00 0.00 C ATOM 641 CG PRO A 43 -2.526 1.782 0.278 1.00 0.00 C ATOM 642 CD PRO A 43 -2.205 0.294 0.282 1.00 0.00 C ATOM 0 HA PRO A 43 0.762 1.578 -0.032 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.229 3.486 0.328 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.123 2.547 -1.148 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.894 2.105 1.252 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.305 2.012 -0.449 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.839 -0.255 0.978 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.350 -0.154 -0.701 1.00 0.00 H new ATOM 650 N VAL A 44 -0.489 1.837 2.951 1.00 0.00 N ATOM 651 CA VAL A 44 -0.155 2.337 4.315 1.00 0.00 C ATOM 652 C VAL A 44 0.969 1.487 4.925 1.00 0.00 C ATOM 653 O VAL A 44 1.913 2.004 5.485 1.00 0.00 O ATOM 654 CB VAL A 44 -1.404 2.264 5.199 1.00 0.00 C ATOM 655 CG1 VAL A 44 -1.059 2.727 6.616 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.495 3.169 4.617 1.00 0.00 C ATOM 0 H VAL A 44 -1.318 1.245 2.899 1.00 0.00 H new ATOM 0 HA VAL A 44 0.184 3.371 4.250 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.763 1.236 5.233 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.949 2.674 7.243 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.284 2.082 7.031 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.698 3.755 6.585 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.384 3.118 5.246 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.134 4.197 4.582 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.744 2.837 3.609 1.00 0.00 H new ATOM 666 N THR A 45 0.871 0.185 4.826 1.00 0.00 N ATOM 667 CA THR A 45 1.931 -0.697 5.410 1.00 0.00 C ATOM 668 C THR A 45 3.303 -0.342 4.833 1.00 0.00 C ATOM 669 O THR A 45 4.303 -0.381 5.523 1.00 0.00 O ATOM 670 CB THR A 45 1.627 -2.160 5.076 1.00 0.00 C ATOM 671 OG1 THR A 45 0.313 -2.486 5.504 1.00 0.00 O ATOM 672 CG2 THR A 45 2.634 -3.071 5.782 1.00 0.00 C ATOM 0 H THR A 45 0.104 -0.306 4.367 1.00 0.00 H new ATOM 0 HA THR A 45 1.942 -0.550 6.490 1.00 0.00 H new ATOM 0 HB THR A 45 1.703 -2.304 3.998 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.068 -1.923 6.268 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.414 -4.111 5.542 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.642 -2.827 5.448 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.564 -2.925 6.860 1.00 0.00 H new ATOM 680 N CYS A 46 3.368 -0.027 3.570 1.00 0.00 N ATOM 681 CA CYS A 46 4.685 0.293 2.951 1.00 0.00 C ATOM 682 C CYS A 46 5.025 1.774 3.143 1.00 0.00 C ATOM 683 O CYS A 46 6.129 2.203 2.873 1.00 0.00 O ATOM 684 CB CYS A 46 4.640 -0.050 1.462 1.00 0.00 C ATOM 685 SG CYS A 46 4.601 -1.851 1.269 1.00 0.00 S ATOM 0 H CYS A 46 2.568 0.023 2.940 1.00 0.00 H new ATOM 0 HA CYS A 46 5.460 -0.299 3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.760 0.397 1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.511 0.364 0.954 1.00 0.00 H new ATOM 690 N GLY A 47 4.103 2.556 3.634 1.00 0.00 N ATOM 691 CA GLY A 47 4.405 3.998 3.868 1.00 0.00 C ATOM 692 C GLY A 47 4.217 4.822 2.591 1.00 0.00 C ATOM 693 O GLY A 47 4.923 5.782 2.359 1.00 0.00 O ATOM 0 H GLY A 47 3.158 2.262 3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.754 4.385 4.652 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.430 4.104 4.224 1.00 0.00 H new ATOM 697 N PHE A 48 3.261 4.480 1.774 1.00 0.00 N ATOM 698 CA PHE A 48 3.027 5.278 0.537 1.00 0.00 C ATOM 699 C PHE A 48 1.801 6.146 0.769 1.00 0.00 C ATOM 700 O PHE A 48 1.507 7.058 0.020 1.00 0.00 O ATOM 701 CB PHE A 48 2.786 4.338 -0.640 1.00 0.00 C ATOM 702 CG PHE A 48 3.974 3.416 -0.795 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.262 3.865 -0.468 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.789 2.112 -1.260 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.358 3.009 -0.607 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.886 1.257 -1.401 1.00 0.00 C ATOM 707 CZ PHE A 48 6.171 1.705 -1.076 1.00 0.00 C ATOM 0 H PHE A 48 2.634 3.687 1.907 1.00 0.00 H new ATOM 0 HA PHE A 48 3.893 5.900 0.311 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.879 3.756 -0.476 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.635 4.912 -1.554 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.407 4.873 -0.109 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.798 1.764 -1.511 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.349 3.355 -0.352 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.741 0.249 -1.761 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.018 1.044 -1.187 1.00 0.00 H new ATOM 717 N CYS A 49 1.101 5.876 1.829 1.00 0.00 N ATOM 718 CA CYS A 49 -0.100 6.681 2.167 1.00 0.00 C ATOM 719 C CYS A 49 -0.017 7.090 3.635 1.00 0.00 C ATOM 720 O CYS A 49 0.771 6.557 4.391 1.00 0.00 O ATOM 721 CB CYS A 49 -1.360 5.852 1.940 1.00 0.00 C ATOM 722 SG CYS A 49 -1.978 6.130 0.262 1.00 0.00 S ATOM 0 H CYS A 49 1.312 5.123 2.484 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.140 7.567 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.142 4.794 2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.123 6.125 2.669 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.050 5.420 0.071 1.00 0.00 H new