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= -4.63 K(o=-8.6,f=-6.3!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 165:sc= -3.96! (180deg=-1.18) USER MOD Set 2.1: A 16 LYS NZ :NH3+ 167:sc= -1.85 (180deg=-0.241) USER MOD Set 2.2: A 17 ASN : amide:sc= -1.34 K(o=-3.2,f=1.3) USER MOD Single : A 23 SER OG : rot -173:sc= 1.1! USER MOD Single : A 26 ASN : amide:sc= -9.04! C(o=-9!,f=-4.8!) USER MOD Single : A 38 MET CE :methyl -127:sc= -1.07 (180deg=-7.35!) 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 -23:sc= -2.58! USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.794 2.752 3.324 1.00 0.00 N ATOM 176 CA ALA A 13 -5.811 1.652 4.328 1.00 0.00 C ATOM 177 C ALA A 13 -5.180 0.390 3.740 1.00 0.00 C ATOM 178 O ALA A 13 -5.250 0.141 2.553 1.00 0.00 O ATOM 179 CB ALA A 13 -7.256 1.358 4.725 1.00 0.00 C ATOM 0 HA ALA A 13 -5.239 1.958 5.204 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.275 0.553 5.460 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.704 2.253 5.156 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.822 1.057 3.843 1.00 0.00 H new ATOM 185 N ASP A 14 -4.576 -0.419 4.567 1.00 0.00 N ATOM 186 CA ASP A 14 -3.958 -1.675 4.060 1.00 0.00 C ATOM 187 C ASP A 14 -5.067 -2.646 3.656 1.00 0.00 C ATOM 188 O ASP A 14 -6.083 -2.748 4.315 1.00 0.00 O ATOM 189 CB ASP A 14 -3.099 -2.306 5.157 1.00 0.00 C ATOM 190 CG ASP A 14 -1.904 -1.401 5.448 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.497 -0.687 4.547 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.417 -1.437 6.565 1.00 0.00 O ATOM 0 H ASP A 14 -4.484 -0.264 5.571 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.329 -1.453 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.691 -2.448 6.061 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.755 -3.292 4.843 1.00 0.00 H new ATOM 197 N GLU A 15 -4.885 -3.360 2.580 1.00 0.00 N ATOM 198 CA GLU A 15 -5.935 -4.318 2.136 1.00 0.00 C ATOM 199 C GLU A 15 -6.163 -5.370 3.222 1.00 0.00 C ATOM 200 O GLU A 15 -5.238 -5.836 3.855 1.00 0.00 O ATOM 201 CB GLU A 15 -5.481 -5.001 0.847 1.00 0.00 C ATOM 202 CG GLU A 15 -6.191 -4.361 -0.349 1.00 0.00 C ATOM 203 CD GLU A 15 -6.152 -2.836 -0.222 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.317 -2.343 0.517 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.958 -2.188 -0.869 1.00 0.00 O ATOM 0 H GLU A 15 -4.054 -3.321 1.989 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.866 -3.781 1.956 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.401 -4.907 0.735 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.706 -6.067 0.889 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.710 -4.670 -1.277 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.224 -4.705 -0.396 1.00 0.00 H new ATOM 212 N LYS A 16 -7.393 -5.741 3.444 1.00 0.00 N ATOM 213 CA LYS A 16 -7.687 -6.757 4.491 1.00 0.00 C ATOM 214 C LYS A 16 -7.484 -8.167 3.926 1.00 0.00 C ATOM 215 O LYS A 16 -7.213 -9.100 4.653 1.00 0.00 O ATOM 216 CB LYS A 16 -9.136 -6.595 4.953 1.00 0.00 C ATOM 217 CG LYS A 16 -10.082 -6.993 3.822 1.00 0.00 C ATOM 218 CD LYS A 16 -11.519 -6.673 4.230 1.00 0.00 C ATOM 219 CE LYS A 16 -12.484 -7.309 3.229 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.281 -6.691 1.890 1.00 0.00 N ATOM 0 H LYS A 16 -8.208 -5.384 2.945 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.011 -6.613 5.334 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.320 -7.216 5.830 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.321 -5.562 5.249 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.823 -6.456 2.910 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.981 -8.057 3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.717 -7.051 5.233 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.668 -5.594 4.261 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.314 -8.384 3.176 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.514 -7.165 3.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.767 -7.260 1.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.670 -5.726 1.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.264 -6.654 1.675 1.00 0.00 H new ATOM 234 N ASN A 17 -7.619 -8.331 2.637 1.00 0.00 N ATOM 235 CA ASN A 17 -7.439 -9.686 2.034 1.00 0.00 C ATOM 236 C ASN A 17 -5.970 -9.905 1.663 1.00 0.00 C ATOM 237 O ASN A 17 -5.587 -10.968 1.214 1.00 0.00 O ATOM 238 CB ASN A 17 -8.299 -9.789 0.773 1.00 0.00 C ATOM 239 CG ASN A 17 -9.764 -9.549 1.142 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.314 -10.243 1.974 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.418 -8.581 0.562 1.00 0.00 N ATOM 0 H ASN A 17 -7.846 -7.588 1.976 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.741 -10.445 2.756 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.973 -9.056 0.035 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.183 -10.773 0.318 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.393 -8.406 0.807 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.955 -7.999 -0.136 1.00 0.00 H new ATOM 248 N PHE A 18 -5.149 -8.909 1.842 1.00 0.00 N ATOM 249 CA PHE A 18 -3.706 -9.059 1.494 1.00 0.00 C ATOM 250 C PHE A 18 -2.874 -9.065 2.780 1.00 0.00 C ATOM 251 O PHE A 18 -3.066 -8.247 3.659 1.00 0.00 O ATOM 252 CB PHE A 18 -3.283 -7.884 0.612 1.00 0.00 C ATOM 253 CG PHE A 18 -1.927 -8.158 0.009 1.00 0.00 C ATOM 254 CD1 PHE A 18 -0.768 -7.792 0.701 1.00 0.00 C ATOM 255 CD2 PHE A 18 -1.828 -8.771 -1.247 1.00 0.00 C ATOM 256 CE1 PHE A 18 0.490 -8.039 0.138 1.00 0.00 C ATOM 257 CE2 PHE A 18 -0.570 -9.019 -1.809 1.00 0.00 C ATOM 258 CZ PHE A 18 0.590 -8.653 -1.117 1.00 0.00 C ATOM 0 H PHE A 18 -5.413 -7.997 2.214 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.547 -9.994 0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.017 -7.728 -0.178 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.250 -6.968 1.202 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.843 -7.319 1.669 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.723 -9.052 -1.782 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.385 -7.756 0.672 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.495 -9.493 -2.777 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.561 -8.844 -1.550 1.00 0.00 H new ATOM 268 N ASP A 19 -1.949 -9.979 2.902 1.00 0.00 N ATOM 269 CA ASP A 19 -1.110 -10.030 4.133 1.00 0.00 C ATOM 270 C ASP A 19 0.016 -9.001 4.019 1.00 0.00 C ATOM 271 O ASP A 19 1.109 -9.305 3.586 1.00 0.00 O ATOM 272 CB ASP A 19 -0.512 -11.428 4.294 1.00 0.00 C ATOM 273 CG ASP A 19 -1.641 -12.455 4.398 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.730 -12.070 4.792 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.397 -13.608 4.084 1.00 0.00 O ATOM 0 H ASP A 19 -1.739 -10.691 2.203 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.727 -9.803 5.002 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.129 -11.661 3.444 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.114 -11.467 5.186 1.00 0.00 H new ATOM 280 N CYS A 20 -0.248 -7.782 4.394 1.00 0.00 N ATOM 281 CA CYS A 20 0.798 -6.727 4.302 1.00 0.00 C ATOM 282 C CYS A 20 1.909 -7.017 5.309 1.00 0.00 C ATOM 283 O CYS A 20 3.072 -6.770 5.060 1.00 0.00 O ATOM 284 CB CYS A 20 0.160 -5.375 4.619 1.00 0.00 C ATOM 285 SG CYS A 20 -1.322 -5.173 3.604 1.00 0.00 S ATOM 0 H CYS A 20 -1.147 -7.469 4.762 1.00 0.00 H new ATOM 0 HA CYS A 20 1.223 -6.712 3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.097 -5.319 5.677 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.866 -4.569 4.419 1.00 0.00 H new ATOM 290 N ARG A 21 1.552 -7.538 6.448 1.00 0.00 N ATOM 291 CA ARG A 21 2.571 -7.851 7.487 1.00 0.00 C ATOM 292 C ARG A 21 3.564 -8.869 6.923 1.00 0.00 C ATOM 293 O ARG A 21 4.764 -8.720 7.043 1.00 0.00 O ATOM 294 CB ARG A 21 1.854 -8.450 8.698 1.00 0.00 C ATOM 295 CG ARG A 21 2.713 -8.300 9.958 1.00 0.00 C ATOM 296 CD ARG A 21 4.040 -9.042 9.789 1.00 0.00 C ATOM 297 NE ARG A 21 4.674 -9.226 11.125 1.00 0.00 N ATOM 298 CZ ARG A 21 5.360 -8.253 11.661 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.498 -7.122 11.026 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.911 -8.411 12.834 1.00 0.00 N ATOM 0 H ARG A 21 0.591 -7.762 6.706 1.00 0.00 H new ATOM 0 HA ARG A 21 3.108 -6.949 7.780 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.895 -7.953 8.843 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.642 -9.504 8.518 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.901 -7.244 10.154 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.176 -8.694 10.821 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.871 -10.010 9.317 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.704 -8.479 9.133 1.00 0.00 H new ATOM 0 HE ARG A 21 4.572 -10.112 11.620 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.070 -6.996 10.109 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.034 -6.363 11.447 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.806 -9.295 13.332 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.447 -7.651 13.252 1.00 0.00 H new ATOM 314 N ARG A 22 3.070 -9.900 6.297 1.00 0.00 N ATOM 315 CA ARG A 22 3.980 -10.924 5.718 1.00 0.00 C ATOM 316 C ARG A 22 4.733 -10.325 4.535 1.00 0.00 C ATOM 317 O ARG A 22 5.929 -10.486 4.395 1.00 0.00 O ATOM 318 CB ARG A 22 3.157 -12.124 5.249 1.00 0.00 C ATOM 319 CG ARG A 22 3.829 -12.752 4.031 1.00 0.00 C ATOM 320 CD ARG A 22 3.219 -14.124 3.755 1.00 0.00 C ATOM 321 NE ARG A 22 3.856 -14.706 2.541 1.00 0.00 N ATOM 322 CZ ARG A 22 5.096 -15.107 2.587 1.00 0.00 C ATOM 323 NH1 ARG A 22 5.775 -15.000 3.696 1.00 0.00 N ATOM 324 NH2 ARG A 22 5.659 -15.611 1.523 1.00 0.00 N ATOM 0 H ARG A 22 2.075 -10.077 6.162 1.00 0.00 H new ATOM 0 HA ARG A 22 4.696 -11.247 6.474 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.073 -12.858 6.051 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.144 -11.809 4.998 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.704 -12.106 3.162 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.901 -12.848 4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.370 -14.782 4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.143 -14.034 3.608 1.00 0.00 H new ATOM 0 HE ARG A 22 3.323 -14.791 1.675 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.336 -14.603 4.527 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.745 -15.314 3.732 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.129 -15.691 0.655 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.629 -15.925 1.559 1.00 0.00 H new ATOM 338 N SER A 23 4.043 -9.631 3.679 1.00 0.00 N ATOM 339 CA SER A 23 4.716 -9.015 2.509 1.00 0.00 C ATOM 340 C SER A 23 5.711 -7.956 2.991 1.00 0.00 C ATOM 341 O SER A 23 6.765 -7.775 2.416 1.00 0.00 O ATOM 342 CB SER A 23 3.665 -8.372 1.607 1.00 0.00 C ATOM 343 OG SER A 23 2.862 -9.394 1.029 1.00 0.00 O ATOM 0 H SER A 23 3.039 -9.464 3.740 1.00 0.00 H new ATOM 0 HA SER A 23 5.255 -9.779 1.948 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.044 -7.686 2.183 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.148 -7.785 0.825 1.00 0.00 H new ATOM 0 HG SER A 23 2.253 -8.999 0.371 1.00 0.00 H new ATOM 349 N LEU A 24 5.385 -7.250 4.042 1.00 0.00 N ATOM 350 CA LEU A 24 6.316 -6.199 4.549 1.00 0.00 C ATOM 351 C LEU A 24 7.611 -6.835 5.059 1.00 0.00 C ATOM 352 O LEU A 24 8.695 -6.416 4.707 1.00 0.00 O ATOM 353 CB LEU A 24 5.653 -5.431 5.696 1.00 0.00 C ATOM 354 CG LEU A 24 6.622 -4.368 6.228 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.775 -3.249 5.198 1.00 0.00 C ATOM 356 CD2 LEU A 24 6.075 -3.783 7.531 1.00 0.00 C ATOM 0 H LEU A 24 4.518 -7.355 4.569 1.00 0.00 H new ATOM 0 HA LEU A 24 6.548 -5.518 3.730 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.734 -4.959 5.348 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.376 -6.118 6.495 1.00 0.00 H new ATOM 0 HG LEU A 24 7.593 -4.828 6.412 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.464 -2.495 5.579 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.166 -3.661 4.268 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.804 -2.791 5.011 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.764 -3.028 7.908 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.103 -3.327 7.345 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.967 -4.577 8.270 1.00 0.00 H new ATOM 368 N ARG A 25 7.515 -7.840 5.885 1.00 0.00 N ATOM 369 CA ARG A 25 8.753 -8.482 6.406 1.00 0.00 C ATOM 370 C ARG A 25 9.484 -9.167 5.251 1.00 0.00 C ATOM 371 O ARG A 25 10.679 -9.380 5.296 1.00 0.00 O ATOM 372 CB ARG A 25 8.396 -9.507 7.485 1.00 0.00 C ATOM 373 CG ARG A 25 7.550 -10.620 6.873 1.00 0.00 C ATOM 374 CD ARG A 25 7.054 -11.551 7.980 1.00 0.00 C ATOM 375 NE ARG A 25 6.363 -12.724 7.378 1.00 0.00 N ATOM 376 CZ ARG A 25 7.049 -13.622 6.723 1.00 0.00 C ATOM 377 NH1 ARG A 25 8.331 -13.462 6.542 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.448 -14.675 6.241 1.00 0.00 N ATOM 0 H ARG A 25 6.639 -8.242 6.220 1.00 0.00 H new ATOM 0 HA ARG A 25 9.400 -7.725 6.848 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.304 -9.924 7.920 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.849 -9.023 8.294 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.703 -10.194 6.335 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.138 -11.182 6.147 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.893 -11.885 8.590 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.373 -11.015 8.641 1.00 0.00 H new ATOM 0 HE ARG A 25 5.353 -12.827 7.477 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.799 -12.635 6.912 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.865 -14.164 6.030 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.444 -14.796 6.376 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.982 -15.377 5.729 1.00 0.00 H new ATOM 392 N ASN A 26 8.770 -9.508 4.213 1.00 0.00 N ATOM 393 CA ASN A 26 9.413 -10.175 3.046 1.00 0.00 C ATOM 394 C ASN A 26 10.142 -9.134 2.194 1.00 0.00 C ATOM 395 O ASN A 26 10.769 -9.459 1.206 1.00 0.00 O ATOM 396 CB ASN A 26 8.333 -10.850 2.199 1.00 0.00 C ATOM 397 CG ASN A 26 7.758 -12.044 2.960 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.422 -12.623 3.795 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.541 -12.437 2.706 1.00 0.00 N ATOM 0 H ASN A 26 7.766 -9.353 4.123 1.00 0.00 H new ATOM 0 HA ASN A 26 10.128 -10.918 3.400 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.541 -10.138 1.966 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.754 -11.180 1.249 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.146 -13.232 3.209 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.984 -11.950 2.004 1.00 0.00 H new ATOM 406 N GLY A 27 10.068 -7.887 2.569 1.00 0.00 N ATOM 407 CA GLY A 27 10.758 -6.830 1.779 1.00 0.00 C ATOM 408 C GLY A 27 9.892 -6.448 0.577 1.00 0.00 C ATOM 409 O GLY A 27 10.369 -5.898 -0.395 1.00 0.00 O ATOM 0 H GLY A 27 9.559 -7.555 3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.940 -5.955 2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.730 -7.189 1.441 1.00 0.00 H new ATOM 413 N ASP A 28 8.621 -6.738 0.637 1.00 0.00 N ATOM 414 CA ASP A 28 7.725 -6.394 -0.502 1.00 0.00 C ATOM 415 C ASP A 28 7.788 -4.889 -0.769 1.00 0.00 C ATOM 416 O ASP A 28 7.811 -4.452 -1.901 1.00 0.00 O ATOM 417 CB ASP A 28 6.291 -6.796 -0.157 1.00 0.00 C ATOM 418 CG ASP A 28 5.417 -6.678 -1.405 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.433 -5.623 -2.014 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.748 -7.644 -1.730 1.00 0.00 O ATOM 0 H ASP A 28 8.165 -7.198 1.425 1.00 0.00 H new ATOM 0 HA ASP A 28 8.048 -6.930 -1.395 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.269 -7.818 0.221 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.902 -6.155 0.635 1.00 0.00 H new ATOM 425 N CYS A 29 7.826 -4.092 0.263 1.00 0.00 N ATOM 426 CA CYS A 29 7.901 -2.618 0.055 1.00 0.00 C ATOM 427 C CYS A 29 9.246 -2.284 -0.589 1.00 0.00 C ATOM 428 O CYS A 29 9.418 -1.247 -1.198 1.00 0.00 O ATOM 429 CB CYS A 29 7.801 -1.897 1.402 1.00 0.00 C ATOM 430 SG CYS A 29 6.380 -2.523 2.333 1.00 0.00 S ATOM 0 H CYS A 29 7.808 -4.395 1.237 1.00 0.00 H new ATOM 0 HA CYS A 29 7.081 -2.297 -0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.717 -2.048 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.698 -0.824 1.243 1.00 0.00 H new ATOM 435 N ASP A 30 10.205 -3.158 -0.446 1.00 0.00 N ATOM 436 CA ASP A 30 11.548 -2.898 -1.033 1.00 0.00 C ATOM 437 C ASP A 30 11.666 -3.587 -2.395 1.00 0.00 C ATOM 438 O ASP A 30 12.688 -3.516 -3.049 1.00 0.00 O ATOM 439 CB ASP A 30 12.618 -3.445 -0.089 1.00 0.00 C ATOM 440 CG ASP A 30 12.606 -2.635 1.207 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.930 -1.618 1.241 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.272 -3.041 2.144 1.00 0.00 O ATOM 0 H ASP A 30 10.115 -4.043 0.054 1.00 0.00 H new ATOM 0 HA ASP A 30 11.684 -1.825 -1.167 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.429 -4.497 0.124 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.599 -3.386 -0.559 1.00 0.00 H new ATOM 447 N ASN A 31 10.630 -4.248 -2.830 1.00 0.00 N ATOM 448 CA ASN A 31 10.690 -4.931 -4.148 1.00 0.00 C ATOM 449 C ASN A 31 10.022 -4.042 -5.196 1.00 0.00 C ATOM 450 O ASN A 31 8.839 -3.775 -5.137 1.00 0.00 O ATOM 451 CB ASN A 31 9.950 -6.265 -4.053 1.00 0.00 C ATOM 452 CG ASN A 31 10.250 -7.115 -5.289 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.813 -6.636 -6.253 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.890 -8.369 -5.298 1.00 0.00 N ATOM 0 H ASN A 31 9.746 -4.344 -2.329 1.00 0.00 H new ATOM 0 HA ASN A 31 11.727 -5.113 -4.432 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.255 -6.797 -3.152 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.877 -6.091 -3.972 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.081 -8.949 -6.115 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.417 -8.770 -4.488 1.00 0.00 H new ATOM 461 N ASP A 32 10.773 -3.576 -6.155 1.00 0.00 N ATOM 462 CA ASP A 32 10.178 -2.702 -7.204 1.00 0.00 C ATOM 463 C ASP A 32 9.067 -3.470 -7.917 1.00 0.00 C ATOM 464 O ASP A 32 8.081 -2.906 -8.346 1.00 0.00 O ATOM 465 CB ASP A 32 11.256 -2.303 -8.217 1.00 0.00 C ATOM 466 CG ASP A 32 12.307 -1.431 -7.530 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.057 -1.002 -6.416 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.345 -1.207 -8.129 1.00 0.00 O ATOM 0 H ASP A 32 11.771 -3.762 -6.258 1.00 0.00 H new ATOM 0 HA ASP A 32 9.770 -1.802 -6.744 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.725 -3.194 -8.635 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.805 -1.761 -9.048 1.00 0.00 H new ATOM 473 N ASP A 33 9.225 -4.756 -8.047 1.00 0.00 N ATOM 474 CA ASP A 33 8.186 -5.571 -8.729 1.00 0.00 C ATOM 475 C ASP A 33 6.910 -5.586 -7.887 1.00 0.00 C ATOM 476 O ASP A 33 5.823 -5.776 -8.398 1.00 0.00 O ATOM 477 CB ASP A 33 8.694 -7.003 -8.910 1.00 0.00 C ATOM 478 CG ASP A 33 7.749 -7.761 -9.843 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.928 -7.114 -10.471 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.863 -8.974 -9.913 1.00 0.00 O ATOM 0 H ASP A 33 10.033 -5.279 -7.709 1.00 0.00 H new ATOM 0 HA ASP A 33 7.971 -5.136 -9.705 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.702 -6.994 -9.324 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.751 -7.506 -7.944 1.00 0.00 H new ATOM 485 N LYS A 34 7.028 -5.402 -6.599 1.00 0.00 N ATOM 486 CA LYS A 34 5.816 -5.420 -5.734 1.00 0.00 C ATOM 487 C LYS A 34 5.526 -4.007 -5.229 1.00 0.00 C ATOM 488 O LYS A 34 4.577 -3.782 -4.503 1.00 0.00 O ATOM 489 CB LYS A 34 6.058 -6.337 -4.536 1.00 0.00 C ATOM 490 CG LYS A 34 6.671 -7.655 -5.014 1.00 0.00 C ATOM 491 CD LYS A 34 6.638 -8.675 -3.873 1.00 0.00 C ATOM 492 CE LYS A 34 7.365 -9.950 -4.304 1.00 0.00 C ATOM 493 NZ LYS A 34 7.588 -9.925 -5.776 1.00 0.00 N ATOM 0 H LYS A 34 7.909 -5.241 -6.111 1.00 0.00 H new ATOM 0 HA LYS A 34 4.967 -5.785 -6.313 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.724 -5.852 -3.823 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.119 -6.528 -4.016 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.118 -8.036 -5.873 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.698 -7.493 -5.342 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.111 -8.257 -2.984 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.606 -8.905 -3.607 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.319 -10.030 -3.783 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.777 -10.826 -4.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.290 -10.648 -6.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.692 -10.123 -6.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.937 -8.987 -6.058 1.00 0.00 H new ATOM 507 N LEU A 35 6.334 -3.052 -5.596 1.00 0.00 N ATOM 508 CA LEU A 35 6.090 -1.660 -5.123 1.00 0.00 C ATOM 509 C LEU A 35 4.676 -1.234 -5.517 1.00 0.00 C ATOM 510 O LEU A 35 3.948 -0.668 -4.728 1.00 0.00 O ATOM 511 CB LEU A 35 7.114 -0.711 -5.755 1.00 0.00 C ATOM 512 CG LEU A 35 8.322 -0.558 -4.829 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.374 0.323 -5.505 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.882 0.104 -3.520 1.00 0.00 C ATOM 0 H LEU A 35 7.148 -3.173 -6.199 1.00 0.00 H new ATOM 0 HA LEU A 35 6.192 -1.620 -4.039 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.433 -1.098 -6.723 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.658 0.262 -5.936 1.00 0.00 H new ATOM 0 HG LEU A 35 8.743 -1.541 -4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.235 0.432 -4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.690 -0.140 -6.440 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.948 1.305 -5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.743 0.213 -2.860 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.461 1.087 -3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.129 -0.516 -3.034 1.00 0.00 H new ATOM 526 N LEU A 36 4.279 -1.511 -6.729 1.00 0.00 N ATOM 527 CA LEU A 36 2.905 -1.135 -7.166 1.00 0.00 C ATOM 528 C LEU A 36 1.886 -1.950 -6.370 1.00 0.00 C ATOM 529 O LEU A 36 0.838 -1.461 -5.996 1.00 0.00 O ATOM 530 CB LEU A 36 2.745 -1.428 -8.661 1.00 0.00 C ATOM 531 CG LEU A 36 1.372 -0.948 -9.133 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.510 -0.273 -10.499 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.429 -2.146 -9.256 1.00 0.00 C ATOM 0 H LEU A 36 4.846 -1.981 -7.435 1.00 0.00 H new ATOM 0 HA LEU A 36 2.741 -0.072 -6.990 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.531 -0.927 -9.226 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.851 -2.497 -8.846 1.00 0.00 H new ATOM 0 HG LEU A 36 0.969 -0.237 -8.412 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.532 0.069 -10.836 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.184 0.579 -10.417 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.912 -0.986 -11.218 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.550 -1.805 -9.592 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.834 -2.855 -9.978 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.330 -2.632 -8.286 1.00 0.00 H new ATOM 545 N GLU A 37 2.187 -3.193 -6.105 1.00 0.00 N ATOM 546 CA GLU A 37 1.237 -4.042 -5.336 1.00 0.00 C ATOM 547 C GLU A 37 1.024 -3.436 -3.951 1.00 0.00 C ATOM 548 O GLU A 37 -0.069 -3.431 -3.426 1.00 0.00 O ATOM 549 CB GLU A 37 1.821 -5.448 -5.177 1.00 0.00 C ATOM 550 CG GLU A 37 1.996 -6.094 -6.550 1.00 0.00 C ATOM 551 CD GLU A 37 2.460 -7.542 -6.376 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.781 -7.909 -5.258 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.485 -8.259 -7.363 1.00 0.00 O ATOM 0 H GLU A 37 3.051 -3.656 -6.389 1.00 0.00 H new ATOM 0 HA GLU A 37 0.288 -4.095 -5.869 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.781 -5.397 -4.664 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.162 -6.058 -4.559 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.055 -6.066 -7.100 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.725 -5.535 -7.137 1.00 0.00 H new ATOM 560 N MET A 38 2.065 -2.935 -3.353 1.00 0.00 N ATOM 561 CA MET A 38 1.933 -2.338 -1.999 1.00 0.00 C ATOM 562 C MET A 38 1.152 -1.029 -2.074 1.00 0.00 C ATOM 563 O MET A 38 0.235 -0.799 -1.311 1.00 0.00 O ATOM 564 CB MET A 38 3.326 -2.067 -1.451 1.00 0.00 C ATOM 565 CG MET A 38 4.026 -3.397 -1.179 1.00 0.00 C ATOM 566 SD MET A 38 3.143 -4.288 0.128 1.00 0.00 S ATOM 567 CE MET A 38 2.298 -5.488 -0.934 1.00 0.00 C ATOM 0 H MET A 38 3.006 -2.913 -3.746 1.00 0.00 H new ATOM 0 HA MET A 38 1.397 -3.027 -1.346 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.902 -1.478 -2.165 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.261 -1.482 -0.534 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.055 -3.998 -2.088 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.059 -3.222 -0.880 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.228 -5.467 -0.727 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.471 -5.233 -1.980 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.686 -6.487 -0.735 1.00 0.00 H new ATOM 577 N GLY A 39 1.494 -0.173 -2.992 1.00 0.00 N ATOM 578 CA GLY A 39 0.753 1.111 -3.111 1.00 0.00 C ATOM 579 C GLY A 39 -0.726 0.791 -3.302 1.00 0.00 C ATOM 580 O GLY A 39 -1.597 1.562 -2.947 1.00 0.00 O ATOM 0 H GLY A 39 2.251 -0.305 -3.663 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.898 1.718 -2.217 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.129 1.690 -3.955 1.00 0.00 H new ATOM 584 N TYR A 40 -1.011 -0.345 -3.874 1.00 0.00 N ATOM 585 CA TYR A 40 -2.426 -0.738 -4.109 1.00 0.00 C ATOM 586 C TYR A 40 -2.937 -1.629 -2.971 1.00 0.00 C ATOM 587 O TYR A 40 -3.963 -1.365 -2.378 1.00 0.00 O ATOM 588 CB TYR A 40 -2.509 -1.511 -5.422 1.00 0.00 C ATOM 589 CG TYR A 40 -3.905 -2.049 -5.591 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.267 -3.249 -4.971 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.835 -1.350 -6.365 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.564 -3.752 -5.124 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.134 -1.851 -6.520 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.497 -3.053 -5.898 1.00 0.00 C ATOM 595 OH TYR A 40 -7.776 -3.548 -6.049 1.00 0.00 O ATOM 0 H TYR A 40 -0.318 -1.023 -4.191 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.041 0.161 -4.153 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.253 -0.860 -6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.788 -2.329 -5.423 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.546 -3.788 -4.374 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.552 -0.424 -6.844 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.844 -4.679 -4.645 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.854 -1.312 -7.118 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.297 -2.941 -6.615 1.00 0.00 H new ATOM 605 N TYR A 41 -2.243 -2.697 -2.682 1.00 0.00 N ATOM 606 CA TYR A 41 -2.703 -3.615 -1.604 1.00 0.00 C ATOM 607 C TYR A 41 -2.354 -3.051 -0.227 1.00 0.00 C ATOM 608 O TYR A 41 -3.169 -3.055 0.674 1.00 0.00 O ATOM 609 CB TYR A 41 -2.032 -4.986 -1.774 1.00 0.00 C ATOM 610 CG TYR A 41 -2.624 -5.705 -2.964 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.868 -6.336 -2.849 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.929 -5.748 -4.181 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.420 -7.006 -3.948 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.482 -6.420 -5.279 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.727 -7.048 -5.162 1.00 0.00 C ATOM 616 OH TYR A 41 -4.271 -7.708 -6.243 1.00 0.00 O ATOM 0 H TYR A 41 -1.378 -2.972 -3.147 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.786 -3.718 -1.678 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.958 -4.860 -1.912 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.170 -5.582 -0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.403 -6.306 -1.911 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.968 -5.263 -4.272 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.381 -7.490 -3.858 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.947 -6.453 -6.217 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.662 -7.641 -7.008 1.00 0.00 H new ATOM 626 N CYS A 42 -1.150 -2.588 -0.038 1.00 0.00 N ATOM 627 CA CYS A 42 -0.774 -2.061 1.302 1.00 0.00 C ATOM 628 C CYS A 42 -0.018 -0.737 1.184 1.00 0.00 C ATOM 629 O CYS A 42 1.175 -0.671 1.435 1.00 0.00 O ATOM 630 CB CYS A 42 0.113 -3.082 2.001 1.00 0.00 C ATOM 631 SG CYS A 42 -0.591 -4.730 1.778 1.00 0.00 S ATOM 0 H CYS A 42 -0.417 -2.552 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.685 -1.885 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.122 -3.046 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.191 -2.847 3.063 1.00 0.00 H new ATOM 636 N PRO A 43 -0.704 0.315 0.825 1.00 0.00 N ATOM 637 CA PRO A 43 -0.085 1.664 0.690 1.00 0.00 C ATOM 638 C PRO A 43 0.362 2.218 2.045 1.00 0.00 C ATOM 639 O PRO A 43 1.351 2.913 2.152 1.00 0.00 O ATOM 640 CB PRO A 43 -1.206 2.527 0.101 1.00 0.00 C ATOM 641 CG PRO A 43 -2.473 1.833 0.477 1.00 0.00 C ATOM 642 CD PRO A 43 -2.145 0.342 0.519 1.00 0.00 C ATOM 0 HA PRO A 43 0.811 1.643 0.070 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.177 3.539 0.504 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.110 2.612 -0.981 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.834 2.180 1.445 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.260 2.038 -0.249 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.727 -0.176 1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.362 -0.144 -0.432 1.00 0.00 H new ATOM 650 N VAL A 44 -0.370 1.910 3.082 1.00 0.00 N ATOM 651 CA VAL A 44 -0.003 2.409 4.437 1.00 0.00 C ATOM 652 C VAL A 44 1.115 1.548 5.036 1.00 0.00 C ATOM 653 O VAL A 44 2.052 2.052 5.620 1.00 0.00 O ATOM 654 CB VAL A 44 -1.231 2.345 5.344 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.850 2.782 6.759 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.315 3.274 4.797 1.00 0.00 C ATOM 0 H VAL A 44 -1.210 1.332 3.048 1.00 0.00 H new ATOM 0 HA VAL A 44 0.348 3.438 4.355 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.607 1.322 5.372 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.728 2.735 7.403 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.078 2.119 7.149 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.472 3.804 6.735 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.192 3.230 5.443 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.937 4.296 4.767 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.590 2.959 3.790 1.00 0.00 H new ATOM 666 N THR A 45 1.020 0.251 4.905 1.00 0.00 N ATOM 667 CA THR A 45 2.070 -0.641 5.480 1.00 0.00 C ATOM 668 C THR A 45 3.436 -0.313 4.877 1.00 0.00 C ATOM 669 O THR A 45 4.442 -0.341 5.558 1.00 0.00 O ATOM 670 CB THR A 45 1.737 -2.099 5.177 1.00 0.00 C ATOM 671 OG1 THR A 45 0.419 -2.390 5.617 1.00 0.00 O ATOM 672 CG2 THR A 45 2.731 -3.008 5.900 1.00 0.00 C ATOM 0 H THR A 45 0.260 -0.230 4.424 1.00 0.00 H new ATOM 0 HA THR A 45 2.101 -0.483 6.558 1.00 0.00 H new ATOM 0 HB THR A 45 1.803 -2.270 4.102 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.162 -1.758 6.320 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.494 -4.050 5.685 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.742 -2.787 5.557 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.666 -2.836 6.974 1.00 0.00 H new ATOM 680 N CYS A 46 3.493 -0.025 3.607 1.00 0.00 N ATOM 681 CA CYS A 46 4.815 0.277 2.988 1.00 0.00 C ATOM 682 C CYS A 46 5.158 1.758 3.174 1.00 0.00 C ATOM 683 O CYS A 46 6.275 2.177 2.953 1.00 0.00 O ATOM 684 CB CYS A 46 4.779 -0.079 1.505 1.00 0.00 C ATOM 685 SG CYS A 46 4.759 -1.881 1.318 1.00 0.00 S ATOM 0 H CYS A 46 2.692 0.014 2.976 1.00 0.00 H new ATOM 0 HA CYS A 46 5.586 -0.319 3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.896 0.356 1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.648 0.341 0.998 1.00 0.00 H new ATOM 690 N GLY A 47 4.219 2.551 3.616 1.00 0.00 N ATOM 691 CA GLY A 47 4.514 3.995 3.858 1.00 0.00 C ATOM 692 C GLY A 47 4.402 4.830 2.577 1.00 0.00 C ATOM 693 O GLY A 47 5.158 5.762 2.378 1.00 0.00 O ATOM 0 H GLY A 47 3.262 2.263 3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.824 4.385 4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.519 4.095 4.269 1.00 0.00 H new ATOM 697 N PHE A 48 3.456 4.546 1.724 1.00 0.00 N ATOM 698 CA PHE A 48 3.306 5.381 0.494 1.00 0.00 C ATOM 699 C PHE A 48 2.104 6.291 0.704 1.00 0.00 C ATOM 700 O PHE A 48 1.901 7.258 -0.001 1.00 0.00 O ATOM 701 CB PHE A 48 3.041 4.501 -0.727 1.00 0.00 C ATOM 702 CG PHE A 48 4.146 3.491 -0.889 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.477 3.910 -0.999 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.834 2.132 -0.933 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.495 2.963 -1.154 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.850 1.188 -1.087 1.00 0.00 C ATOM 707 CZ PHE A 48 6.181 1.602 -1.199 1.00 0.00 C ATOM 0 H PHE A 48 2.787 3.782 1.821 1.00 0.00 H new ATOM 0 HA PHE A 48 4.220 5.950 0.322 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.085 3.990 -0.616 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.970 5.120 -1.622 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.718 4.962 -0.964 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.806 1.811 -0.848 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.523 3.284 -1.239 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.608 0.136 -1.120 1.00 0.00 H new ATOM 0 HZ PHE A 48 6.966 0.870 -1.320 1.00 0.00 H new ATOM 717 N CYS A 49 1.310 5.974 1.686 1.00 0.00 N ATOM 718 CA CYS A 49 0.107 6.794 1.979 1.00 0.00 C ATOM 719 C CYS A 49 -0.137 6.800 3.489 1.00 0.00 C ATOM 720 O CYS A 49 0.557 6.148 4.242 1.00 0.00 O ATOM 721 CB CYS A 49 -1.104 6.191 1.268 1.00 0.00 C ATOM 722 SG CYS A 49 -2.363 7.470 1.036 1.00 0.00 S ATOM 0 H CYS A 49 1.446 5.174 2.304 1.00 0.00 H new ATOM 0 HA CYS A 49 0.261 7.814 1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.806 5.780 0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.511 5.367 1.854 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.393 6.960 0.429 1.00 0.00 H new