USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 ASN : amide:sc= -2.54 K(o=-2.6,f=-4.7!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -169:sc= -0.0903 (180deg=0) USER MOD Set 2.1: A 16 LYS NZ :NH3+ -178:sc= -0.217 (180deg=-0.156) USER MOD Set 2.2: A 17 ASN : amide:sc= -0.605 X(o=-0.82,f=-0.39) USER MOD Single : A 23 SER OG : rot 179:sc= 1.44 USER MOD Single : A 26 ASN : amide:sc= -6.06! C(o=-6.1!,f=-5.4!) USER MOD Single : A 38 MET CE :methyl -122:sc= -1.23 (180deg=-8.3!) 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 -38:sc= -6.37! USER MOD Single : A 49 CYS SG : rot 180:sc= -0.469 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.836 2.428 3.118 1.00 0.00 N ATOM 176 CA ALA A 13 -5.828 1.428 4.215 1.00 0.00 C ATOM 177 C ALA A 13 -5.214 0.115 3.723 1.00 0.00 C ATOM 178 O ALA A 13 -5.317 -0.236 2.565 1.00 0.00 O ATOM 179 CB ALA A 13 -7.265 1.191 4.678 1.00 0.00 C ATOM 0 HA ALA A 13 -5.230 1.800 5.047 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.271 0.458 5.484 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.691 2.128 5.037 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.859 0.818 3.844 1.00 0.00 H new ATOM 185 N ASP A 14 -4.582 -0.617 4.601 1.00 0.00 N ATOM 186 CA ASP A 14 -3.971 -1.912 4.193 1.00 0.00 C ATOM 187 C ASP A 14 -5.079 -2.870 3.749 1.00 0.00 C ATOM 188 O ASP A 14 -6.122 -2.948 4.367 1.00 0.00 O ATOM 189 CB ASP A 14 -3.227 -2.516 5.386 1.00 0.00 C ATOM 190 CG ASP A 14 -2.052 -1.617 5.772 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.509 -0.974 4.889 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.708 -1.596 6.942 1.00 0.00 O ATOM 0 H ASP A 14 -4.463 -0.372 5.584 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.274 -1.750 3.371 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.906 -2.626 6.232 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.866 -3.513 5.134 1.00 0.00 H new ATOM 197 N GLU A 15 -4.870 -3.601 2.685 1.00 0.00 N ATOM 198 CA GLU A 15 -5.931 -4.542 2.220 1.00 0.00 C ATOM 199 C GLU A 15 -6.223 -5.570 3.314 1.00 0.00 C ATOM 200 O GLU A 15 -5.327 -6.107 3.933 1.00 0.00 O ATOM 201 CB GLU A 15 -5.462 -5.282 0.961 1.00 0.00 C ATOM 202 CG GLU A 15 -6.400 -4.972 -0.214 1.00 0.00 C ATOM 203 CD GLU A 15 -6.802 -6.274 -0.911 1.00 0.00 C ATOM 204 OE1 GLU A 15 -7.091 -7.230 -0.212 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.815 -6.290 -2.130 1.00 0.00 O ATOM 0 H GLU A 15 -4.019 -3.588 2.123 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.831 -3.970 1.995 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.444 -4.983 0.712 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.442 -6.356 1.147 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.288 -4.451 0.145 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.905 -4.307 -0.922 1.00 0.00 H new ATOM 212 N LYS A 16 -7.473 -5.854 3.552 1.00 0.00 N ATOM 213 CA LYS A 16 -7.825 -6.854 4.597 1.00 0.00 C ATOM 214 C LYS A 16 -7.557 -8.267 4.077 1.00 0.00 C ATOM 215 O LYS A 16 -7.276 -9.174 4.837 1.00 0.00 O ATOM 216 CB LYS A 16 -9.306 -6.720 4.953 1.00 0.00 C ATOM 217 CG LYS A 16 -10.155 -7.069 3.731 1.00 0.00 C ATOM 218 CD LYS A 16 -11.628 -6.833 4.058 1.00 0.00 C ATOM 219 CE LYS A 16 -12.500 -7.403 2.934 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.265 -6.633 1.679 1.00 0.00 N ATOM 0 H LYS A 16 -8.267 -5.436 3.067 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.216 -6.674 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.553 -7.382 5.783 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.522 -5.703 5.281 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.857 -6.457 2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.995 -8.109 3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.882 -7.308 5.006 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.819 -5.766 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.265 -8.456 2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.552 -7.350 3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.882 -6.999 0.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.478 -5.628 1.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.271 -6.734 1.391 1.00 0.00 H new ATOM 234 N ASN A 17 -7.654 -8.472 2.792 1.00 0.00 N ATOM 235 CA ASN A 17 -7.417 -9.836 2.241 1.00 0.00 C ATOM 236 C ASN A 17 -5.948 -9.992 1.849 1.00 0.00 C ATOM 237 O ASN A 17 -5.508 -11.062 1.473 1.00 0.00 O ATOM 238 CB ASN A 17 -8.299 -10.047 1.007 1.00 0.00 C ATOM 239 CG ASN A 17 -9.763 -9.826 1.391 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.246 -10.409 2.342 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.491 -8.996 0.696 1.00 0.00 N ATOM 0 H ASN A 17 -7.886 -7.757 2.102 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.665 -10.577 3.001 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.010 -9.355 0.216 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.162 -11.055 0.615 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.466 -8.836 0.951 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.085 -8.507 -0.102 1.00 0.00 H new ATOM 248 N PHE A 18 -5.181 -8.941 1.937 1.00 0.00 N ATOM 249 CA PHE A 18 -3.742 -9.043 1.570 1.00 0.00 C ATOM 250 C PHE A 18 -2.903 -9.083 2.844 1.00 0.00 C ATOM 251 O PHE A 18 -3.093 -8.294 3.749 1.00 0.00 O ATOM 252 CB PHE A 18 -3.339 -7.826 0.740 1.00 0.00 C ATOM 253 CG PHE A 18 -1.980 -8.064 0.130 1.00 0.00 C ATOM 254 CD1 PHE A 18 -0.823 -7.752 0.849 1.00 0.00 C ATOM 255 CD2 PHE A 18 -1.880 -8.589 -1.165 1.00 0.00 C ATOM 256 CE1 PHE A 18 0.434 -7.966 0.276 1.00 0.00 C ATOM 257 CE2 PHE A 18 -0.621 -8.804 -1.737 1.00 0.00 C ATOM 258 CZ PHE A 18 0.537 -8.490 -1.016 1.00 0.00 C ATOM 0 H PHE A 18 -5.488 -8.019 2.246 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.577 -9.950 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.075 -7.646 -0.043 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.317 -6.935 1.367 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.900 -7.346 1.847 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.774 -8.828 -1.722 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.328 -7.726 0.833 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.543 -9.212 -2.734 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.509 -8.652 -1.457 1.00 0.00 H new ATOM 268 N ASP A 19 -1.971 -9.991 2.923 1.00 0.00 N ATOM 269 CA ASP A 19 -1.125 -10.065 4.141 1.00 0.00 C ATOM 270 C ASP A 19 -0.009 -9.028 4.027 1.00 0.00 C ATOM 271 O ASP A 19 1.090 -9.323 3.600 1.00 0.00 O ATOM 272 CB ASP A 19 -0.526 -11.465 4.256 1.00 0.00 C ATOM 273 CG ASP A 19 -1.654 -12.493 4.340 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.757 -12.104 4.681 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.397 -13.650 4.057 1.00 0.00 O ATOM 0 H ASP A 19 -1.761 -10.680 2.201 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.724 -9.861 5.029 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.108 -11.674 3.394 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.107 -11.530 5.141 1.00 0.00 H new ATOM 280 N CYS A 20 -0.288 -7.814 4.404 1.00 0.00 N ATOM 281 CA CYS A 20 0.743 -6.746 4.322 1.00 0.00 C ATOM 282 C CYS A 20 1.855 -7.041 5.324 1.00 0.00 C ATOM 283 O CYS A 20 3.015 -6.779 5.083 1.00 0.00 O ATOM 284 CB CYS A 20 0.089 -5.410 4.668 1.00 0.00 C ATOM 285 SG CYS A 20 -1.455 -5.256 3.739 1.00 0.00 S ATOM 0 H CYS A 20 -1.192 -7.514 4.768 1.00 0.00 H new ATOM 0 HA CYS A 20 1.164 -6.706 3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.108 -5.353 5.739 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.760 -4.587 4.423 1.00 0.00 H new ATOM 290 N ARG A 21 1.496 -7.585 6.450 1.00 0.00 N ATOM 291 CA ARG A 21 2.511 -7.906 7.487 1.00 0.00 C ATOM 292 C ARG A 21 3.511 -8.913 6.921 1.00 0.00 C ATOM 293 O ARG A 21 4.707 -8.765 7.058 1.00 0.00 O ATOM 294 CB ARG A 21 1.792 -8.513 8.693 1.00 0.00 C ATOM 295 CG ARG A 21 2.689 -8.454 9.933 1.00 0.00 C ATOM 296 CD ARG A 21 3.794 -9.507 9.823 1.00 0.00 C ATOM 297 NE ARG A 21 4.461 -9.677 11.145 1.00 0.00 N ATOM 298 CZ ARG A 21 4.995 -10.826 11.460 1.00 0.00 C ATOM 299 NH1 ARG A 21 4.932 -11.828 10.624 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.592 -10.973 12.609 1.00 0.00 N ATOM 0 H ARG A 21 0.536 -7.823 6.698 1.00 0.00 H new ATOM 0 HA ARG A 21 3.046 -7.005 7.787 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.864 -7.973 8.881 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.521 -9.547 8.481 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.128 -7.461 10.029 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.096 -8.628 10.831 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.373 -10.457 9.493 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.524 -9.204 9.073 1.00 0.00 H new ATOM 0 HE ARG A 21 4.500 -8.898 11.802 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.465 -11.713 9.724 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.350 -12.725 10.871 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.642 -10.191 13.262 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.009 -11.870 12.856 1.00 0.00 H new ATOM 314 N ARG A 22 3.028 -9.938 6.274 1.00 0.00 N ATOM 315 CA ARG A 22 3.949 -10.953 5.696 1.00 0.00 C ATOM 316 C ARG A 22 4.727 -10.339 4.534 1.00 0.00 C ATOM 317 O ARG A 22 5.927 -10.476 4.430 1.00 0.00 O ATOM 318 CB ARG A 22 3.131 -12.139 5.192 1.00 0.00 C ATOM 319 CG ARG A 22 3.851 -12.776 4.006 1.00 0.00 C ATOM 320 CD ARG A 22 3.220 -14.127 3.679 1.00 0.00 C ATOM 321 NE ARG A 22 3.945 -14.731 2.526 1.00 0.00 N ATOM 322 CZ ARG A 22 3.327 -15.542 1.716 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.073 -15.842 1.919 1.00 0.00 N ATOM 324 NH2 ARG A 22 3.965 -16.050 0.698 1.00 0.00 N ATOM 0 H ARG A 22 2.035 -10.115 6.121 1.00 0.00 H new ATOM 0 HA ARG A 22 4.651 -11.287 6.460 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.000 -12.871 5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.135 -11.810 4.894 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.793 -12.118 3.139 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.908 -12.905 4.238 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.272 -14.787 4.545 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.165 -14.002 3.437 1.00 0.00 H new ATOM 0 HE ARG A 22 4.928 -14.509 2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.575 -15.441 2.714 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.591 -16.477 1.283 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.944 -15.812 0.539 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.485 -16.686 0.061 1.00 0.00 H new ATOM 338 N SER A 23 4.043 -9.662 3.662 1.00 0.00 N ATOM 339 CA SER A 23 4.724 -9.031 2.504 1.00 0.00 C ATOM 340 C SER A 23 5.690 -7.950 2.999 1.00 0.00 C ATOM 341 O SER A 23 6.750 -7.744 2.436 1.00 0.00 O ATOM 342 CB SER A 23 3.671 -8.413 1.588 1.00 0.00 C ATOM 343 OG SER A 23 2.879 -9.452 1.024 1.00 0.00 O ATOM 0 H SER A 23 3.034 -9.517 3.702 1.00 0.00 H new ATOM 0 HA SER A 23 5.291 -9.781 1.953 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.042 -7.723 2.150 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.151 -7.835 0.798 1.00 0.00 H new ATOM 0 HG SER A 23 2.193 -9.062 0.443 1.00 0.00 H new ATOM 349 N LEU A 24 5.336 -7.249 4.045 1.00 0.00 N ATOM 350 CA LEU A 24 6.239 -6.179 4.563 1.00 0.00 C ATOM 351 C LEU A 24 7.531 -6.792 5.098 1.00 0.00 C ATOM 352 O LEU A 24 8.618 -6.371 4.750 1.00 0.00 O ATOM 353 CB LEU A 24 5.544 -5.430 5.698 1.00 0.00 C ATOM 354 CG LEU A 24 6.470 -4.326 6.217 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.536 -3.185 5.200 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.931 -3.801 7.547 1.00 0.00 C ATOM 0 H LEU A 24 4.464 -7.371 4.561 1.00 0.00 H new ATOM 0 HA LEU A 24 6.472 -5.494 3.748 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.607 -4.999 5.345 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.293 -6.119 6.504 1.00 0.00 H new ATOM 0 HG LEU A 24 7.472 -4.730 6.363 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.196 -2.402 5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.922 -3.563 4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.537 -2.775 5.047 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.587 -3.015 7.921 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.929 -3.398 7.400 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.892 -4.615 8.271 1.00 0.00 H new ATOM 368 N ARG A 25 7.433 -7.781 5.943 1.00 0.00 N ATOM 369 CA ARG A 25 8.669 -8.403 6.488 1.00 0.00 C ATOM 370 C ARG A 25 9.412 -9.090 5.347 1.00 0.00 C ATOM 371 O ARG A 25 10.606 -9.313 5.405 1.00 0.00 O ATOM 372 CB ARG A 25 8.312 -9.426 7.570 1.00 0.00 C ATOM 373 CG ARG A 25 7.484 -10.548 6.951 1.00 0.00 C ATOM 374 CD ARG A 25 7.001 -11.499 8.045 1.00 0.00 C ATOM 375 NE ARG A 25 6.336 -12.673 7.415 1.00 0.00 N ATOM 376 CZ ARG A 25 5.939 -13.671 8.152 1.00 0.00 C ATOM 377 NH1 ARG A 25 6.148 -13.655 9.438 1.00 0.00 N ATOM 378 NH2 ARG A 25 5.339 -14.689 7.599 1.00 0.00 N ATOM 0 H ARG A 25 6.557 -8.182 6.277 1.00 0.00 H new ATOM 0 HA ARG A 25 9.301 -7.636 6.935 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.220 -9.832 8.016 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.751 -8.944 8.371 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.631 -10.130 6.417 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.082 -11.093 6.220 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.842 -11.827 8.656 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.306 -10.985 8.709 1.00 0.00 H new ATOM 0 HE ARG A 25 6.191 -12.696 6.406 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.623 -12.861 9.868 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.837 -14.437 10.015 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.182 -14.702 6.591 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.027 -15.471 8.174 1.00 0.00 H new ATOM 392 N ASN A 26 8.705 -9.424 4.302 1.00 0.00 N ATOM 393 CA ASN A 26 9.349 -10.096 3.141 1.00 0.00 C ATOM 394 C ASN A 26 10.093 -9.062 2.294 1.00 0.00 C ATOM 395 O ASN A 26 10.724 -9.391 1.308 1.00 0.00 O ATOM 396 CB ASN A 26 8.269 -10.754 2.282 1.00 0.00 C ATOM 397 CG ASN A 26 7.617 -11.898 3.057 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.149 -12.356 4.049 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.479 -12.383 2.644 1.00 0.00 N ATOM 0 H ASN A 26 7.703 -9.259 4.203 1.00 0.00 H new ATOM 0 HA ASN A 26 10.052 -10.847 3.502 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.516 -10.018 2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.706 -11.132 1.358 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.035 -13.147 3.154 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.033 -11.998 1.811 1.00 0.00 H new ATOM 406 N GLY A 27 10.023 -7.815 2.666 1.00 0.00 N ATOM 407 CA GLY A 27 10.724 -6.764 1.877 1.00 0.00 C ATOM 408 C GLY A 27 9.888 -6.419 0.642 1.00 0.00 C ATOM 409 O GLY A 27 10.383 -5.881 -0.328 1.00 0.00 O ATOM 0 H GLY A 27 9.511 -7.478 3.481 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.876 -5.874 2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.711 -7.116 1.576 1.00 0.00 H new ATOM 413 N ASP A 28 8.621 -6.728 0.676 1.00 0.00 N ATOM 414 CA ASP A 28 7.743 -6.424 -0.487 1.00 0.00 C ATOM 415 C ASP A 28 7.763 -4.919 -0.754 1.00 0.00 C ATOM 416 O ASP A 28 7.807 -4.477 -1.887 1.00 0.00 O ATOM 417 CB ASP A 28 6.318 -6.879 -0.167 1.00 0.00 C ATOM 418 CG ASP A 28 5.468 -6.837 -1.432 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.417 -5.788 -2.050 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.881 -7.855 -1.763 1.00 0.00 O ATOM 0 H ASP A 28 8.155 -7.180 1.463 1.00 0.00 H new ATOM 0 HA ASP A 28 8.100 -6.949 -1.373 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.332 -7.890 0.240 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.883 -6.234 0.596 1.00 0.00 H new ATOM 425 N CYS A 29 7.748 -4.124 0.281 1.00 0.00 N ATOM 426 CA CYS A 29 7.783 -2.647 0.087 1.00 0.00 C ATOM 427 C CYS A 29 9.139 -2.264 -0.502 1.00 0.00 C ATOM 428 O CYS A 29 9.298 -1.221 -1.102 1.00 0.00 O ATOM 429 CB CYS A 29 7.615 -1.949 1.438 1.00 0.00 C ATOM 430 SG CYS A 29 6.137 -2.584 2.271 1.00 0.00 S ATOM 0 H CYS A 29 7.713 -4.434 1.252 1.00 0.00 H new ATOM 0 HA CYS A 29 6.978 -2.344 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.495 -2.118 2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.529 -0.872 1.294 1.00 0.00 H new ATOM 435 N ASP A 30 10.122 -3.103 -0.320 1.00 0.00 N ATOM 436 CA ASP A 30 11.480 -2.794 -0.851 1.00 0.00 C ATOM 437 C ASP A 30 11.656 -3.409 -2.239 1.00 0.00 C ATOM 438 O ASP A 30 12.691 -3.265 -2.862 1.00 0.00 O ATOM 439 CB ASP A 30 12.534 -3.379 0.090 1.00 0.00 C ATOM 440 CG ASP A 30 12.536 -2.597 1.404 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.894 -1.562 1.456 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.182 -3.046 2.337 1.00 0.00 O ATOM 0 H ASP A 30 10.043 -3.991 0.175 1.00 0.00 H new ATOM 0 HA ASP A 30 11.596 -1.712 -0.920 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.322 -4.431 0.281 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.519 -3.331 -0.375 1.00 0.00 H new ATOM 447 N ASN A 31 10.666 -4.096 -2.733 1.00 0.00 N ATOM 448 CA ASN A 31 10.799 -4.715 -4.078 1.00 0.00 C ATOM 449 C ASN A 31 10.126 -3.818 -5.118 1.00 0.00 C ATOM 450 O ASN A 31 8.928 -3.624 -5.099 1.00 0.00 O ATOM 451 CB ASN A 31 10.126 -6.084 -4.062 1.00 0.00 C ATOM 452 CG ASN A 31 10.525 -6.867 -5.312 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.162 -6.338 -6.200 1.00 0.00 O ATOM 454 ND2 ASN A 31 10.178 -8.119 -5.415 1.00 0.00 N ATOM 0 H ASN A 31 9.774 -4.255 -2.265 1.00 0.00 H new ATOM 0 HA ASN A 31 11.852 -4.830 -4.333 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.419 -6.634 -3.168 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.043 -5.967 -4.024 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.442 -8.655 -6.242 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.643 -8.563 -4.669 1.00 0.00 H new ATOM 461 N ASP A 32 10.886 -3.272 -6.027 1.00 0.00 N ATOM 462 CA ASP A 32 10.285 -2.392 -7.069 1.00 0.00 C ATOM 463 C ASP A 32 9.198 -3.161 -7.816 1.00 0.00 C ATOM 464 O ASP A 32 8.204 -2.604 -8.238 1.00 0.00 O ATOM 465 CB ASP A 32 11.366 -1.953 -8.060 1.00 0.00 C ATOM 466 CG ASP A 32 10.768 -0.958 -9.057 1.00 0.00 C ATOM 467 OD1 ASP A 32 10.766 0.226 -8.755 1.00 0.00 O ATOM 468 OD2 ASP A 32 10.321 -1.393 -10.105 1.00 0.00 O ATOM 0 H ASP A 32 11.896 -3.397 -6.093 1.00 0.00 H new ATOM 0 HA ASP A 32 9.852 -1.513 -6.592 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.199 -1.494 -7.527 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.764 -2.819 -8.588 1.00 0.00 H new ATOM 473 N ASP A 33 9.388 -4.435 -7.988 1.00 0.00 N ATOM 474 CA ASP A 33 8.378 -5.255 -8.714 1.00 0.00 C ATOM 475 C ASP A 33 7.081 -5.340 -7.905 1.00 0.00 C ATOM 476 O ASP A 33 6.022 -5.588 -8.449 1.00 0.00 O ATOM 477 CB ASP A 33 8.930 -6.666 -8.925 1.00 0.00 C ATOM 478 CG ASP A 33 8.003 -7.443 -9.861 1.00 0.00 C ATOM 479 OD1 ASP A 33 7.168 -6.818 -10.491 1.00 0.00 O ATOM 480 OD2 ASP A 33 8.146 -8.652 -9.932 1.00 0.00 O ATOM 0 H ASP A 33 10.204 -4.949 -7.656 1.00 0.00 H new ATOM 0 HA ASP A 33 8.168 -4.787 -9.676 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.933 -6.616 -9.349 1.00 0.00 H new ATOM 0 HB3 ASP A 33 9.014 -7.182 -7.968 1.00 0.00 H new ATOM 485 N LYS A 34 7.153 -5.164 -6.614 1.00 0.00 N ATOM 486 CA LYS A 34 5.916 -5.263 -5.787 1.00 0.00 C ATOM 487 C LYS A 34 5.525 -3.884 -5.262 1.00 0.00 C ATOM 488 O LYS A 34 4.524 -3.725 -4.591 1.00 0.00 O ATOM 489 CB LYS A 34 6.176 -6.192 -4.606 1.00 0.00 C ATOM 490 CG LYS A 34 6.835 -7.477 -5.110 1.00 0.00 C ATOM 491 CD LYS A 34 6.779 -8.537 -4.010 1.00 0.00 C ATOM 492 CE LYS A 34 7.575 -9.769 -4.447 1.00 0.00 C ATOM 493 NZ LYS A 34 8.461 -10.204 -3.333 1.00 0.00 N ATOM 0 H LYS A 34 8.008 -4.957 -6.098 1.00 0.00 H new ATOM 0 HA LYS A 34 5.106 -5.656 -6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.820 -5.701 -3.877 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.240 -6.425 -4.098 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.324 -7.836 -6.003 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.870 -7.283 -5.392 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.189 -8.136 -3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.744 -8.812 -3.808 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.896 -10.576 -4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.170 -9.537 -5.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.133 -10.917 -3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.985 -9.384 -2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.885 -10.615 -2.571 1.00 0.00 H new ATOM 507 N LEU A 35 6.306 -2.886 -5.556 1.00 0.00 N ATOM 508 CA LEU A 35 5.977 -1.521 -5.066 1.00 0.00 C ATOM 509 C LEU A 35 4.574 -1.138 -5.533 1.00 0.00 C ATOM 510 O LEU A 35 3.776 -0.623 -4.772 1.00 0.00 O ATOM 511 CB LEU A 35 7.001 -0.525 -5.615 1.00 0.00 C ATOM 512 CG LEU A 35 8.216 -0.474 -4.687 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.272 0.468 -5.268 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.779 0.046 -3.318 1.00 0.00 C ATOM 0 H LEU A 35 7.157 -2.955 -6.114 1.00 0.00 H new ATOM 0 HA LEU A 35 6.008 -1.503 -3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.309 -0.820 -6.618 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.552 0.465 -5.698 1.00 0.00 H new ATOM 0 HG LEU A 35 8.639 -1.474 -4.589 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.135 0.501 -4.603 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.582 0.106 -6.248 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.852 1.469 -5.367 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.641 0.085 -2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.358 1.046 -3.426 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.026 -0.621 -2.899 1.00 0.00 H new ATOM 526 N LEU A 36 4.260 -1.393 -6.771 1.00 0.00 N ATOM 527 CA LEU A 36 2.902 -1.049 -7.273 1.00 0.00 C ATOM 528 C LEU A 36 1.866 -1.900 -6.540 1.00 0.00 C ATOM 529 O LEU A 36 0.814 -1.426 -6.158 1.00 0.00 O ATOM 530 CB LEU A 36 2.825 -1.327 -8.774 1.00 0.00 C ATOM 531 CG LEU A 36 1.449 -0.913 -9.296 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.603 -0.217 -10.648 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.573 -2.156 -9.467 1.00 0.00 C ATOM 0 H LEU A 36 4.882 -1.823 -7.455 1.00 0.00 H new ATOM 0 HA LEU A 36 2.701 0.007 -7.093 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.606 -0.776 -9.298 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.997 -2.386 -8.968 1.00 0.00 H new ATOM 0 HG LEU A 36 0.984 -0.231 -8.584 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.622 0.078 -11.019 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.228 0.668 -10.532 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.069 -0.900 -11.358 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.408 -1.861 -9.839 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.042 -2.836 -10.178 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.461 -2.657 -8.506 1.00 0.00 H new ATOM 545 N GLU A 37 2.160 -3.155 -6.338 1.00 0.00 N ATOM 546 CA GLU A 37 1.198 -4.042 -5.631 1.00 0.00 C ATOM 547 C GLU A 37 0.974 -3.521 -4.210 1.00 0.00 C ATOM 548 O GLU A 37 -0.122 -3.555 -3.693 1.00 0.00 O ATOM 549 CB GLU A 37 1.775 -5.457 -5.567 1.00 0.00 C ATOM 550 CG GLU A 37 1.974 -5.996 -6.985 1.00 0.00 C ATOM 551 CD GLU A 37 0.622 -6.105 -7.689 1.00 0.00 C ATOM 552 OE1 GLU A 37 -0.386 -6.008 -7.012 1.00 0.00 O ATOM 553 OE2 GLU A 37 0.619 -6.280 -8.896 1.00 0.00 O ATOM 0 H GLU A 37 3.027 -3.604 -6.633 1.00 0.00 H new ATOM 0 HA GLU A 37 0.249 -4.055 -6.167 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.726 -5.449 -5.034 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.103 -6.110 -5.010 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.635 -5.335 -7.546 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.456 -6.973 -6.949 1.00 0.00 H new ATOM 560 N MET A 38 2.008 -3.038 -3.578 1.00 0.00 N ATOM 561 CA MET A 38 1.854 -2.509 -2.192 1.00 0.00 C ATOM 562 C MET A 38 1.012 -1.237 -2.224 1.00 0.00 C ATOM 563 O MET A 38 0.103 -1.060 -1.436 1.00 0.00 O ATOM 564 CB MET A 38 3.232 -2.185 -1.629 1.00 0.00 C ATOM 565 CG MET A 38 3.989 -3.482 -1.352 1.00 0.00 C ATOM 566 SD MET A 38 3.130 -4.419 -0.066 1.00 0.00 S ATOM 567 CE MET A 38 2.327 -5.619 -1.155 1.00 0.00 C ATOM 0 H MET A 38 2.952 -2.986 -3.960 1.00 0.00 H new ATOM 0 HA MET A 38 1.363 -3.254 -1.566 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.790 -1.570 -2.336 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.134 -1.606 -0.711 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.060 -4.076 -2.263 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.008 -3.260 -1.036 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.247 -5.570 -1.017 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.571 -5.389 -2.192 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.679 -6.622 -0.913 1.00 0.00 H new ATOM 577 N GLY A 39 1.295 -0.356 -3.143 1.00 0.00 N ATOM 578 CA GLY A 39 0.499 0.897 -3.241 1.00 0.00 C ATOM 579 C GLY A 39 -0.954 0.521 -3.498 1.00 0.00 C ATOM 580 O GLY A 39 -1.874 1.235 -3.153 1.00 0.00 O ATOM 0 H GLY A 39 2.043 -0.450 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.585 1.474 -2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.877 1.525 -4.048 1.00 0.00 H new ATOM 584 N TYR A 40 -1.157 -0.610 -4.111 1.00 0.00 N ATOM 585 CA TYR A 40 -2.535 -1.072 -4.411 1.00 0.00 C ATOM 586 C TYR A 40 -3.065 -1.915 -3.250 1.00 0.00 C ATOM 587 O TYR A 40 -4.159 -1.711 -2.766 1.00 0.00 O ATOM 588 CB TYR A 40 -2.502 -1.927 -5.677 1.00 0.00 C ATOM 589 CG TYR A 40 -3.865 -2.524 -5.905 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.212 -3.718 -5.266 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.781 -1.887 -6.750 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.473 -4.279 -5.468 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.047 -2.449 -6.954 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.395 -3.646 -6.313 1.00 0.00 C ATOM 595 OH TYR A 40 -7.643 -4.199 -6.511 1.00 0.00 O ATOM 0 H TYR A 40 -0.417 -1.240 -4.420 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.186 -0.210 -4.554 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.210 -1.319 -6.533 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.757 -2.717 -5.578 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.503 -4.207 -4.615 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.512 -0.965 -7.243 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.739 -5.201 -4.973 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.756 -1.960 -7.606 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.158 -3.633 -7.124 1.00 0.00 H new ATOM 605 N TYR A 41 -2.301 -2.879 -2.813 1.00 0.00 N ATOM 606 CA TYR A 41 -2.759 -3.757 -1.700 1.00 0.00 C ATOM 607 C TYR A 41 -2.481 -3.112 -0.342 1.00 0.00 C ATOM 608 O TYR A 41 -3.369 -2.976 0.475 1.00 0.00 O ATOM 609 CB TYR A 41 -2.037 -5.103 -1.787 1.00 0.00 C ATOM 610 CG TYR A 41 -2.654 -5.928 -2.887 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.931 -6.471 -2.711 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.955 -6.154 -4.079 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.512 -7.240 -3.726 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.537 -6.922 -5.094 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.814 -7.465 -4.917 1.00 0.00 C ATOM 616 OH TYR A 41 -4.386 -8.222 -5.918 1.00 0.00 O ATOM 0 H TYR A 41 -1.375 -3.097 -3.181 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.835 -3.904 -1.794 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.976 -4.948 -1.984 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.111 -5.630 -0.836 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.469 -6.297 -1.791 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.968 -5.736 -4.215 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.498 -7.659 -3.590 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.000 -7.096 -6.015 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.769 -8.280 -6.677 1.00 0.00 H new ATOM 626 N CYS A 42 -1.264 -2.726 -0.075 1.00 0.00 N ATOM 627 CA CYS A 42 -0.973 -2.114 1.251 1.00 0.00 C ATOM 628 C CYS A 42 -0.179 -0.822 1.091 1.00 0.00 C ATOM 629 O CYS A 42 1.011 -0.787 1.338 1.00 0.00 O ATOM 630 CB CYS A 42 -0.174 -3.095 2.100 1.00 0.00 C ATOM 631 SG CYS A 42 -0.848 -4.755 1.882 1.00 0.00 S ATOM 0 H CYS A 42 -0.468 -2.806 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.920 -1.883 1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.876 -3.075 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.219 -2.806 3.150 1.00 0.00 H new ATOM 636 N PRO A 43 -0.833 0.238 0.702 1.00 0.00 N ATOM 637 CA PRO A 43 -0.175 1.563 0.531 1.00 0.00 C ATOM 638 C PRO A 43 0.242 2.135 1.883 1.00 0.00 C ATOM 639 O PRO A 43 1.236 2.824 2.009 1.00 0.00 O ATOM 640 CB PRO A 43 -1.259 2.430 -0.111 1.00 0.00 C ATOM 641 CG PRO A 43 -2.545 1.797 0.295 1.00 0.00 C ATOM 642 CD PRO A 43 -2.271 0.300 0.390 1.00 0.00 C ATOM 0 HA PRO A 43 0.733 1.509 -0.070 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.199 3.461 0.238 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.155 2.454 -1.196 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.888 2.191 1.251 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.328 2.004 -0.434 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.872 -0.170 1.168 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.502 -0.211 -0.544 1.00 0.00 H new ATOM 650 N VAL A 44 -0.516 1.840 2.900 1.00 0.00 N ATOM 651 CA VAL A 44 -0.181 2.342 4.256 1.00 0.00 C ATOM 652 C VAL A 44 0.933 1.479 4.858 1.00 0.00 C ATOM 653 O VAL A 44 1.864 1.975 5.458 1.00 0.00 O ATOM 654 CB VAL A 44 -1.422 2.261 5.142 1.00 0.00 C ATOM 655 CG1 VAL A 44 -1.078 2.740 6.550 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.524 3.144 4.553 1.00 0.00 C ATOM 0 H VAL A 44 -1.359 1.268 2.848 1.00 0.00 H new ATOM 0 HA VAL A 44 0.157 3.376 4.192 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.769 1.229 5.189 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.965 2.682 7.181 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.293 2.109 6.967 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.730 3.772 6.508 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.411 3.088 5.184 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.177 4.176 4.506 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.770 2.798 3.549 1.00 0.00 H new ATOM 666 N THR A 45 0.832 0.186 4.705 1.00 0.00 N ATOM 667 CA THR A 45 1.867 -0.730 5.270 1.00 0.00 C ATOM 668 C THR A 45 3.250 -0.394 4.714 1.00 0.00 C ATOM 669 O THR A 45 4.239 -0.454 5.415 1.00 0.00 O ATOM 670 CB THR A 45 1.526 -2.170 4.883 1.00 0.00 C ATOM 671 OG1 THR A 45 0.207 -2.480 5.314 1.00 0.00 O ATOM 672 CG2 THR A 45 2.516 -3.135 5.536 1.00 0.00 C ATOM 0 H THR A 45 0.072 -0.279 4.209 1.00 0.00 H new ATOM 0 HA THR A 45 1.879 -0.612 6.354 1.00 0.00 H new ATOM 0 HB THR A 45 1.589 -2.272 3.800 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.039 -2.059 6.183 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.266 -4.158 5.255 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.526 -2.903 5.199 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.463 -3.033 6.620 1.00 0.00 H new ATOM 680 N CYS A 46 3.336 -0.069 3.455 1.00 0.00 N ATOM 681 CA CYS A 46 4.667 0.231 2.859 1.00 0.00 C ATOM 682 C CYS A 46 5.037 1.704 3.064 1.00 0.00 C ATOM 683 O CYS A 46 6.129 2.125 2.738 1.00 0.00 O ATOM 684 CB CYS A 46 4.637 -0.104 1.370 1.00 0.00 C ATOM 685 SG CYS A 46 4.595 -1.901 1.162 1.00 0.00 S ATOM 0 H CYS A 46 2.545 0.002 2.815 1.00 0.00 H new ATOM 0 HA CYS A 46 5.423 -0.377 3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.763 0.348 0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.515 0.311 0.874 1.00 0.00 H new ATOM 690 N GLY A 47 4.155 2.485 3.623 1.00 0.00 N ATOM 691 CA GLY A 47 4.484 3.917 3.871 1.00 0.00 C ATOM 692 C GLY A 47 4.294 4.754 2.602 1.00 0.00 C ATOM 693 O GLY A 47 5.051 5.670 2.340 1.00 0.00 O ATOM 0 H GLY A 47 3.223 2.195 3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.849 4.307 4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.515 4.002 4.216 1.00 0.00 H new ATOM 697 N PHE A 48 3.280 4.478 1.828 1.00 0.00 N ATOM 698 CA PHE A 48 3.039 5.293 0.604 1.00 0.00 C ATOM 699 C PHE A 48 1.812 6.162 0.852 1.00 0.00 C ATOM 700 O PHE A 48 1.554 7.122 0.153 1.00 0.00 O ATOM 701 CB PHE A 48 2.796 4.375 -0.595 1.00 0.00 C ATOM 702 CG PHE A 48 3.957 3.416 -0.750 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.233 3.764 -0.282 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.759 2.176 -1.371 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.303 2.875 -0.433 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.831 1.289 -1.521 1.00 0.00 C ATOM 707 CZ PHE A 48 6.102 1.639 -1.052 1.00 0.00 C ATOM 0 H PHE A 48 2.610 3.726 1.990 1.00 0.00 H new ATOM 0 HA PHE A 48 3.906 5.917 0.388 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.869 3.819 -0.457 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.679 4.969 -1.502 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.390 4.720 0.196 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.779 1.904 -1.734 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.284 3.144 -0.071 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.677 0.333 -1.999 1.00 0.00 H new ATOM 0 HZ PHE A 48 6.928 0.953 -1.169 1.00 0.00 H new ATOM 717 N CYS A 49 1.066 5.835 1.870 1.00 0.00 N ATOM 718 CA CYS A 49 -0.142 6.633 2.212 1.00 0.00 C ATOM 719 C CYS A 49 -0.082 7.011 3.695 1.00 0.00 C ATOM 720 O CYS A 49 0.747 6.519 4.436 1.00 0.00 O ATOM 721 CB CYS A 49 -1.399 5.804 1.944 1.00 0.00 C ATOM 722 SG CYS A 49 -1.972 6.103 0.253 1.00 0.00 S ATOM 0 H CYS A 49 1.244 5.041 2.485 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.174 7.535 1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.185 4.744 2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.181 6.069 2.656 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.039 5.396 0.025 1.00 0.00 H new