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= -4.19 K(o=-7.1,f=-7.7!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 167:sc= -2.94! (180deg=-1.22!) USER MOD Set 2.1: A 16 LYS NZ :NH3+ -164:sc= -5.07! (180deg=-1.31!) USER MOD Set 2.2: A 17 ASN : amide:sc= -2.45! C(o=-7.5!,f=-14!) USER MOD Single : A 23 SER OG : rot -171:sc= 1.56 USER MOD Single : A 26 ASN : amide:sc= -4.2! C(o=-4.2!,f=-3.4!) USER MOD Single : A 38 MET CE :methyl -125:sc= -0.517 (180deg=-6.12!) 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 -120:sc= -0.245 USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.805 2.809 3.230 1.00 0.00 N ATOM 176 CA ALA A 13 -5.866 1.728 4.251 1.00 0.00 C ATOM 177 C ALA A 13 -5.183 0.464 3.724 1.00 0.00 C ATOM 178 O ALA A 13 -5.143 0.215 2.534 1.00 0.00 O ATOM 179 CB ALA A 13 -7.327 1.424 4.576 1.00 0.00 C ATOM 0 HA ALA A 13 -5.349 2.057 5.152 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.376 0.632 5.324 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.807 2.322 4.965 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.841 1.101 3.671 1.00 0.00 H new ATOM 185 N ASP A 14 -4.654 -0.344 4.603 1.00 0.00 N ATOM 186 CA ASP A 14 -3.988 -1.597 4.158 1.00 0.00 C ATOM 187 C ASP A 14 -5.055 -2.610 3.737 1.00 0.00 C ATOM 188 O ASP A 14 -6.134 -2.655 4.295 1.00 0.00 O ATOM 189 CB ASP A 14 -3.145 -2.167 5.305 1.00 0.00 C ATOM 190 CG ASP A 14 -4.043 -2.476 6.508 1.00 0.00 C ATOM 191 OD1 ASP A 14 -5.251 -2.503 6.335 1.00 0.00 O ATOM 192 OD2 ASP A 14 -3.504 -2.682 7.581 1.00 0.00 O ATOM 0 H ASP A 14 -4.655 -0.188 5.611 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.335 -1.387 3.311 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.636 -3.073 4.978 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.373 -1.453 5.590 1.00 0.00 H new ATOM 197 N GLU A 15 -4.774 -3.418 2.748 1.00 0.00 N ATOM 198 CA GLU A 15 -5.792 -4.412 2.298 1.00 0.00 C ATOM 199 C GLU A 15 -6.003 -5.455 3.392 1.00 0.00 C ATOM 200 O GLU A 15 -5.066 -5.968 3.965 1.00 0.00 O ATOM 201 CB GLU A 15 -5.310 -5.120 1.026 1.00 0.00 C ATOM 202 CG GLU A 15 -6.338 -4.948 -0.101 1.00 0.00 C ATOM 203 CD GLU A 15 -6.880 -6.318 -0.517 1.00 0.00 C ATOM 204 OE1 GLU A 15 -6.144 -7.285 -0.413 1.00 0.00 O ATOM 205 OE2 GLU A 15 -8.026 -6.377 -0.936 1.00 0.00 O ATOM 0 H GLU A 15 -3.892 -3.433 2.237 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.727 -3.890 2.092 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.348 -4.711 0.716 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.155 -6.180 1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.155 -4.309 0.233 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.876 -4.454 -0.956 1.00 0.00 H new ATOM 212 N LYS A 16 -7.232 -5.774 3.680 1.00 0.00 N ATOM 213 CA LYS A 16 -7.513 -6.788 4.730 1.00 0.00 C ATOM 214 C LYS A 16 -7.370 -8.190 4.136 1.00 0.00 C ATOM 215 O LYS A 16 -7.104 -9.147 4.836 1.00 0.00 O ATOM 216 CB LYS A 16 -8.937 -6.592 5.243 1.00 0.00 C ATOM 217 CG LYS A 16 -9.929 -6.924 4.130 1.00 0.00 C ATOM 218 CD LYS A 16 -11.344 -6.610 4.610 1.00 0.00 C ATOM 219 CE LYS A 16 -12.356 -7.103 3.575 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.054 -8.516 3.214 1.00 0.00 N ATOM 0 H LYS A 16 -8.057 -5.375 3.232 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.807 -6.673 5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.115 -7.233 6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.077 -5.563 5.575 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.698 -6.345 3.236 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.850 -7.976 3.857 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.528 -7.090 5.571 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.458 -5.537 4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.367 -7.028 3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.318 -6.474 2.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.552 -8.764 2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.029 -8.627 3.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.370 -9.145 3.980 1.00 0.00 H new ATOM 234 N ASN A 17 -7.554 -8.321 2.851 1.00 0.00 N ATOM 235 CA ASN A 17 -7.438 -9.663 2.213 1.00 0.00 C ATOM 236 C ASN A 17 -5.988 -9.926 1.806 1.00 0.00 C ATOM 237 O ASN A 17 -5.646 -11.002 1.357 1.00 0.00 O ATOM 238 CB ASN A 17 -8.328 -9.709 0.971 1.00 0.00 C ATOM 239 CG ASN A 17 -9.775 -9.429 1.377 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.330 -10.123 2.206 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.410 -8.430 0.831 1.00 0.00 N ATOM 0 H ASN A 17 -7.780 -7.556 2.215 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.753 -10.426 2.924 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.993 -8.971 0.242 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.255 -10.686 0.493 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.374 -8.230 1.099 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.943 -7.848 0.135 1.00 0.00 H new ATOM 248 N PHE A 18 -5.128 -8.955 1.964 1.00 0.00 N ATOM 249 CA PHE A 18 -3.701 -9.163 1.589 1.00 0.00 C ATOM 250 C PHE A 18 -2.848 -9.164 2.857 1.00 0.00 C ATOM 251 O PHE A 18 -3.012 -8.332 3.726 1.00 0.00 O ATOM 252 CB PHE A 18 -3.236 -8.038 0.664 1.00 0.00 C ATOM 253 CG PHE A 18 -1.884 -8.390 0.087 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.797 -9.236 -1.025 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.717 -7.872 0.663 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.546 -9.562 -1.562 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.533 -8.197 0.126 1.00 0.00 C ATOM 258 CZ PHE A 18 0.619 -9.043 -0.986 1.00 0.00 C ATOM 0 H PHE A 18 -5.351 -8.031 2.335 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.597 -10.116 1.070 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.959 -7.890 -0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.175 -7.100 1.216 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.696 -9.638 -1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.782 -7.221 1.522 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.480 -10.214 -2.421 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.432 -7.795 0.569 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.584 -9.295 -1.399 1.00 0.00 H new ATOM 268 N ASP A 19 -1.935 -10.086 2.969 1.00 0.00 N ATOM 269 CA ASP A 19 -1.075 -10.127 4.178 1.00 0.00 C ATOM 270 C ASP A 19 0.030 -9.083 4.026 1.00 0.00 C ATOM 271 O ASP A 19 1.120 -9.373 3.575 1.00 0.00 O ATOM 272 CB ASP A 19 -0.462 -11.519 4.326 1.00 0.00 C ATOM 273 CG ASP A 19 -1.581 -12.556 4.454 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.683 -12.169 4.812 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.316 -13.717 4.193 1.00 0.00 O ATOM 0 H ASP A 19 -1.749 -10.811 2.276 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.668 -9.910 5.067 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.163 -11.747 3.463 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.183 -11.553 5.204 1.00 0.00 H new ATOM 280 N CYS A 20 -0.250 -7.861 4.389 1.00 0.00 N ATOM 281 CA CYS A 20 0.772 -6.786 4.257 1.00 0.00 C ATOM 282 C CYS A 20 1.899 -7.037 5.254 1.00 0.00 C ATOM 283 O CYS A 20 3.056 -6.794 4.978 1.00 0.00 O ATOM 284 CB CYS A 20 0.116 -5.440 4.557 1.00 0.00 C ATOM 285 SG CYS A 20 -1.430 -5.317 3.627 1.00 0.00 S ATOM 0 H CYS A 20 -1.146 -7.561 4.773 1.00 0.00 H new ATOM 0 HA CYS A 20 1.178 -6.781 3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.079 -5.346 5.625 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.786 -4.625 4.283 1.00 0.00 H new ATOM 290 N ARG A 21 1.563 -7.521 6.414 1.00 0.00 N ATOM 291 CA ARG A 21 2.600 -7.793 7.439 1.00 0.00 C ATOM 292 C ARG A 21 3.585 -8.825 6.890 1.00 0.00 C ATOM 293 O ARG A 21 4.787 -8.660 6.974 1.00 0.00 O ATOM 294 CB ARG A 21 1.914 -8.344 8.691 1.00 0.00 C ATOM 295 CG ARG A 21 2.833 -8.202 9.904 1.00 0.00 C ATOM 296 CD ARG A 21 3.932 -9.264 9.855 1.00 0.00 C ATOM 297 NE ARG A 21 4.604 -9.332 11.179 1.00 0.00 N ATOM 298 CZ ARG A 21 5.371 -8.350 11.568 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.565 -7.326 10.781 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.945 -8.393 12.737 1.00 0.00 N ATOM 0 H ARG A 21 0.608 -7.741 6.696 1.00 0.00 H new ATOM 0 HA ARG A 21 3.140 -6.879 7.688 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.981 -7.809 8.868 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.657 -9.393 8.542 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.278 -7.207 9.919 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.255 -8.307 10.822 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.506 -10.234 9.600 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.656 -9.020 9.078 1.00 0.00 H new ATOM 0 HE ARG A 21 4.466 -10.143 11.782 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.118 -7.295 9.865 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.164 -6.557 11.082 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.795 -9.195 13.349 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.544 -7.625 13.040 1.00 0.00 H new ATOM 314 N ARG A 22 3.087 -9.880 6.308 1.00 0.00 N ATOM 315 CA ARG A 22 3.999 -10.909 5.744 1.00 0.00 C ATOM 316 C ARG A 22 4.759 -10.313 4.562 1.00 0.00 C ATOM 317 O ARG A 22 5.961 -10.430 4.456 1.00 0.00 O ATOM 318 CB ARG A 22 3.181 -12.111 5.272 1.00 0.00 C ATOM 319 CG ARG A 22 3.858 -12.738 4.055 1.00 0.00 C ATOM 320 CD ARG A 22 3.182 -14.064 3.720 1.00 0.00 C ATOM 321 NE ARG A 22 3.311 -14.990 4.880 1.00 0.00 N ATOM 322 CZ ARG A 22 2.558 -16.051 4.946 1.00 0.00 C ATOM 323 NH1 ARG A 22 1.711 -16.307 3.990 1.00 0.00 N ATOM 324 NH2 ARG A 22 2.655 -16.856 5.968 1.00 0.00 N ATOM 0 H ARG A 22 2.091 -10.072 6.199 1.00 0.00 H new ATOM 0 HA ARG A 22 4.706 -11.231 6.508 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.097 -12.845 6.073 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.168 -11.799 5.018 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.796 -12.061 3.203 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.917 -12.899 4.258 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.130 -13.900 3.486 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.640 -14.505 2.835 1.00 0.00 H new ATOM 0 HE ARG A 22 3.986 -14.794 5.619 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.638 -15.677 3.191 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.121 -17.137 4.040 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.320 -16.654 6.715 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.066 -17.687 6.020 1.00 0.00 H new ATOM 338 N SER A 23 4.060 -9.668 3.672 1.00 0.00 N ATOM 339 CA SER A 23 4.738 -9.057 2.499 1.00 0.00 C ATOM 340 C SER A 23 5.713 -7.981 2.986 1.00 0.00 C ATOM 341 O SER A 23 6.770 -7.786 2.420 1.00 0.00 O ATOM 342 CB SER A 23 3.686 -8.440 1.577 1.00 0.00 C ATOM 343 OG SER A 23 2.930 -9.480 0.971 1.00 0.00 O ATOM 0 H SER A 23 3.049 -9.538 3.707 1.00 0.00 H new ATOM 0 HA SER A 23 5.293 -9.817 1.948 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.030 -7.780 2.144 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.167 -7.831 0.812 1.00 0.00 H new ATOM 0 HG SER A 23 2.351 -9.102 0.277 1.00 0.00 H new ATOM 349 N LEU A 24 5.361 -7.279 4.030 1.00 0.00 N ATOM 350 CA LEU A 24 6.259 -6.210 4.558 1.00 0.00 C ATOM 351 C LEU A 24 7.565 -6.821 5.080 1.00 0.00 C ATOM 352 O LEU A 24 8.644 -6.387 4.725 1.00 0.00 O ATOM 353 CB LEU A 24 5.549 -5.487 5.699 1.00 0.00 C ATOM 354 CG LEU A 24 6.453 -4.391 6.270 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.521 -3.212 5.297 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.880 -3.918 7.606 1.00 0.00 C ATOM 0 H LEU A 24 4.487 -7.400 4.542 1.00 0.00 H new ATOM 0 HA LEU A 24 6.494 -5.510 3.756 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.617 -5.050 5.339 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.286 -6.198 6.483 1.00 0.00 H new ATOM 0 HG LEU A 24 7.457 -4.788 6.417 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.166 -2.436 5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.926 -3.550 4.343 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.520 -2.808 5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.518 -3.137 8.020 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.876 -3.522 7.452 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.837 -4.757 8.301 1.00 0.00 H new ATOM 368 N ARG A 25 7.484 -7.821 5.917 1.00 0.00 N ATOM 369 CA ARG A 25 8.735 -8.439 6.441 1.00 0.00 C ATOM 370 C ARG A 25 9.467 -9.121 5.287 1.00 0.00 C ATOM 371 O ARG A 25 10.671 -9.285 5.310 1.00 0.00 O ATOM 372 CB ARG A 25 8.407 -9.457 7.541 1.00 0.00 C ATOM 373 CG ARG A 25 7.531 -10.573 6.973 1.00 0.00 C ATOM 374 CD ARG A 25 7.066 -11.482 8.111 1.00 0.00 C ATOM 375 NE ARG A 25 6.283 -12.619 7.550 1.00 0.00 N ATOM 376 CZ ARG A 25 5.412 -13.240 8.297 1.00 0.00 C ATOM 377 NH1 ARG A 25 5.256 -12.889 9.544 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.702 -14.215 7.800 1.00 0.00 N ATOM 0 H ARG A 25 6.615 -8.233 6.257 1.00 0.00 H new ATOM 0 HA ARG A 25 9.372 -7.667 6.874 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.328 -9.876 7.947 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.892 -8.962 8.365 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.670 -10.148 6.457 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.090 -11.150 6.237 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.926 -11.857 8.666 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.454 -10.918 8.815 1.00 0.00 H new ATOM 0 HE ARG A 25 6.428 -12.911 6.584 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.815 -12.130 9.934 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.575 -13.374 10.129 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.828 -14.493 6.827 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.021 -14.700 8.385 1.00 0.00 H new ATOM 392 N ASN A 26 8.747 -9.502 4.269 1.00 0.00 N ATOM 393 CA ASN A 26 9.390 -10.156 3.097 1.00 0.00 C ATOM 394 C ASN A 26 10.110 -9.093 2.272 1.00 0.00 C ATOM 395 O ASN A 26 10.729 -9.383 1.269 1.00 0.00 O ATOM 396 CB ASN A 26 8.318 -10.812 2.228 1.00 0.00 C ATOM 397 CG ASN A 26 7.702 -11.997 2.968 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.321 -12.572 3.843 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.498 -12.389 2.654 1.00 0.00 N ATOM 0 H ASN A 26 7.736 -9.388 4.199 1.00 0.00 H new ATOM 0 HA ASN A 26 10.097 -10.911 3.441 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.544 -10.085 1.979 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.755 -11.147 1.287 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.075 -13.178 3.142 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.980 -11.906 1.920 1.00 0.00 H new ATOM 406 N GLY A 27 10.025 -7.861 2.687 1.00 0.00 N ATOM 407 CA GLY A 27 10.697 -6.773 1.926 1.00 0.00 C ATOM 408 C GLY A 27 9.868 -6.446 0.686 1.00 0.00 C ATOM 409 O GLY A 27 10.364 -5.906 -0.282 1.00 0.00 O ATOM 0 H GLY A 27 9.519 -7.560 3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.804 -5.887 2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.702 -7.081 1.636 1.00 0.00 H new ATOM 413 N ASP A 28 8.603 -6.772 0.707 1.00 0.00 N ATOM 414 CA ASP A 28 7.742 -6.478 -0.471 1.00 0.00 C ATOM 415 C ASP A 28 7.786 -4.978 -0.757 1.00 0.00 C ATOM 416 O ASP A 28 7.822 -4.552 -1.895 1.00 0.00 O ATOM 417 CB ASP A 28 6.307 -6.913 -0.170 1.00 0.00 C ATOM 418 CG ASP A 28 5.457 -6.782 -1.432 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.456 -5.710 -2.007 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.822 -7.756 -1.800 1.00 0.00 O ATOM 0 H ASP A 28 8.131 -7.228 1.488 1.00 0.00 H new ATOM 0 HA ASP A 28 8.103 -7.023 -1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.295 -7.944 0.183 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.889 -6.298 0.627 1.00 0.00 H new ATOM 425 N CYS A 29 7.799 -4.172 0.269 1.00 0.00 N ATOM 426 CA CYS A 29 7.859 -2.701 0.058 1.00 0.00 C ATOM 427 C CYS A 29 9.215 -2.354 -0.561 1.00 0.00 C ATOM 428 O CYS A 29 9.393 -1.308 -1.153 1.00 0.00 O ATOM 429 CB CYS A 29 7.715 -1.986 1.404 1.00 0.00 C ATOM 430 SG CYS A 29 6.258 -2.618 2.273 1.00 0.00 S ATOM 0 H CYS A 29 7.771 -4.470 1.244 1.00 0.00 H new ATOM 0 HA CYS A 29 7.053 -2.384 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.608 -2.143 2.008 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.621 -0.911 1.248 1.00 0.00 H new ATOM 435 N ASP A 30 10.176 -3.229 -0.417 1.00 0.00 N ATOM 436 CA ASP A 30 11.527 -2.960 -0.985 1.00 0.00 C ATOM 437 C ASP A 30 11.658 -3.623 -2.356 1.00 0.00 C ATOM 438 O ASP A 30 12.703 -3.582 -2.976 1.00 0.00 O ATOM 439 CB ASP A 30 12.591 -3.526 -0.046 1.00 0.00 C ATOM 440 CG ASP A 30 12.587 -2.729 1.260 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.923 -1.706 1.302 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.246 -3.155 2.194 1.00 0.00 O ATOM 0 H ASP A 30 10.082 -4.120 0.071 1.00 0.00 H new ATOM 0 HA ASP A 30 11.663 -1.884 -1.093 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.392 -4.578 0.156 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.573 -3.472 -0.516 1.00 0.00 H new ATOM 447 N ASN A 31 10.613 -4.236 -2.838 1.00 0.00 N ATOM 448 CA ASN A 31 10.693 -4.893 -4.168 1.00 0.00 C ATOM 449 C ASN A 31 10.037 -3.997 -5.213 1.00 0.00 C ATOM 450 O ASN A 31 8.847 -3.759 -5.187 1.00 0.00 O ATOM 451 CB ASN A 31 9.966 -6.236 -4.112 1.00 0.00 C ATOM 452 CG ASN A 31 10.242 -7.028 -5.390 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.833 -6.518 -6.322 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.837 -8.263 -5.468 1.00 0.00 N ATOM 0 H ASN A 31 9.710 -4.309 -2.369 1.00 0.00 H new ATOM 0 HA ASN A 31 11.737 -5.057 -4.436 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.298 -6.804 -3.243 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.894 -6.075 -3.997 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.015 -8.806 -6.313 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.341 -8.688 -4.684 1.00 0.00 H new ATOM 461 N ASP A 32 10.811 -3.499 -6.135 1.00 0.00 N ATOM 462 CA ASP A 32 10.246 -2.618 -7.192 1.00 0.00 C ATOM 463 C ASP A 32 9.108 -3.350 -7.896 1.00 0.00 C ATOM 464 O ASP A 32 8.131 -2.759 -8.309 1.00 0.00 O ATOM 465 CB ASP A 32 11.341 -2.288 -8.203 1.00 0.00 C ATOM 466 CG ASP A 32 12.409 -1.420 -7.536 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.164 -0.954 -6.436 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.456 -1.239 -8.135 1.00 0.00 O ATOM 0 H ASP A 32 11.815 -3.665 -6.202 1.00 0.00 H new ATOM 0 HA ASP A 32 9.868 -1.697 -6.747 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.789 -3.207 -8.582 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.914 -1.765 -9.059 1.00 0.00 H new ATOM 473 N ASP A 33 9.239 -4.637 -8.040 1.00 0.00 N ATOM 474 CA ASP A 33 8.183 -5.432 -8.724 1.00 0.00 C ATOM 475 C ASP A 33 6.905 -5.455 -7.882 1.00 0.00 C ATOM 476 O ASP A 33 5.820 -5.634 -8.399 1.00 0.00 O ATOM 477 CB ASP A 33 8.682 -6.863 -8.919 1.00 0.00 C ATOM 478 CG ASP A 33 7.644 -7.656 -9.715 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.761 -7.035 -10.283 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.751 -8.871 -9.741 1.00 0.00 O ATOM 0 H ASP A 33 10.039 -5.177 -7.711 1.00 0.00 H new ATOM 0 HA ASP A 33 7.963 -4.975 -9.689 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.636 -6.859 -9.446 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.854 -7.335 -7.952 1.00 0.00 H new ATOM 485 N LYS A 34 7.020 -5.299 -6.592 1.00 0.00 N ATOM 486 CA LYS A 34 5.801 -5.336 -5.737 1.00 0.00 C ATOM 487 C LYS A 34 5.492 -3.934 -5.225 1.00 0.00 C ATOM 488 O LYS A 34 4.515 -3.717 -4.537 1.00 0.00 O ATOM 489 CB LYS A 34 6.044 -6.269 -4.553 1.00 0.00 C ATOM 490 CG LYS A 34 6.652 -7.576 -5.063 1.00 0.00 C ATOM 491 CD LYS A 34 6.618 -8.627 -3.953 1.00 0.00 C ATOM 492 CE LYS A 34 7.329 -9.890 -4.439 1.00 0.00 C ATOM 493 NZ LYS A 34 7.425 -9.859 -5.925 1.00 0.00 N ATOM 0 H LYS A 34 7.899 -5.149 -6.096 1.00 0.00 H new ATOM 0 HA LYS A 34 4.957 -5.700 -6.323 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.714 -5.798 -3.834 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.107 -6.468 -4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.098 -7.932 -5.931 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.679 -7.409 -5.387 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.104 -8.243 -3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.587 -8.856 -3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.325 -9.953 -4.000 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.782 -10.776 -4.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.091 -10.591 -6.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.487 -10.039 -6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.764 -8.925 -6.232 1.00 0.00 H new ATOM 507 N LEU A 35 6.317 -2.979 -5.545 1.00 0.00 N ATOM 508 CA LEU A 35 6.063 -1.596 -5.067 1.00 0.00 C ATOM 509 C LEU A 35 4.671 -1.153 -5.512 1.00 0.00 C ATOM 510 O LEU A 35 3.898 -0.635 -4.731 1.00 0.00 O ATOM 511 CB LEU A 35 7.122 -0.650 -5.638 1.00 0.00 C ATOM 512 CG LEU A 35 8.333 -0.609 -4.703 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.424 0.276 -5.308 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.910 -0.025 -3.354 1.00 0.00 C ATOM 0 H LEU A 35 7.154 -3.097 -6.116 1.00 0.00 H new ATOM 0 HA LEU A 35 6.117 -1.571 -3.979 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.427 -0.985 -6.629 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.706 0.351 -5.754 1.00 0.00 H new ATOM 0 HG LEU A 35 8.717 -1.620 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.284 0.302 -4.639 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.727 -0.129 -6.273 1.00 0.00 H new ATOM 0 HD13 LEU A 35 9.039 1.287 -5.444 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.770 0.006 -2.685 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.527 0.985 -3.499 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.131 -0.649 -2.915 1.00 0.00 H new ATOM 526 N LEU A 36 4.332 -1.366 -6.754 1.00 0.00 N ATOM 527 CA LEU A 36 2.977 -0.969 -7.224 1.00 0.00 C ATOM 528 C LEU A 36 1.932 -1.799 -6.483 1.00 0.00 C ATOM 529 O LEU A 36 0.889 -1.310 -6.099 1.00 0.00 O ATOM 530 CB LEU A 36 2.851 -1.222 -8.730 1.00 0.00 C ATOM 531 CG LEU A 36 1.475 -0.752 -9.209 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.613 -0.035 -10.554 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.556 -1.963 -9.377 1.00 0.00 C ATOM 0 H LEU A 36 4.931 -1.795 -7.459 1.00 0.00 H new ATOM 0 HA LEU A 36 2.821 0.092 -7.027 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.637 -0.690 -9.267 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.980 -2.283 -8.944 1.00 0.00 H new ATOM 0 HG LEU A 36 1.053 -0.067 -8.474 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.631 0.298 -10.891 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.270 0.828 -10.441 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.037 -0.719 -11.289 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.425 -1.631 -9.718 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.984 -2.645 -10.112 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.453 -2.477 -8.421 1.00 0.00 H new ATOM 545 N GLU A 37 2.208 -3.059 -6.279 1.00 0.00 N ATOM 546 CA GLU A 37 1.229 -3.925 -5.568 1.00 0.00 C ATOM 547 C GLU A 37 1.005 -3.385 -4.155 1.00 0.00 C ATOM 548 O GLU A 37 -0.098 -3.383 -3.650 1.00 0.00 O ATOM 549 CB GLU A 37 1.783 -5.352 -5.486 1.00 0.00 C ATOM 550 CG GLU A 37 1.931 -5.929 -6.895 1.00 0.00 C ATOM 551 CD GLU A 37 0.559 -6.004 -7.568 1.00 0.00 C ATOM 552 OE1 GLU A 37 -0.429 -5.897 -6.865 1.00 0.00 O ATOM 553 OE2 GLU A 37 0.521 -6.167 -8.776 1.00 0.00 O ATOM 0 H GLU A 37 3.067 -3.523 -6.574 1.00 0.00 H new ATOM 0 HA GLU A 37 0.283 -3.930 -6.110 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.749 -5.349 -4.980 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.115 -5.978 -4.894 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.603 -5.305 -7.485 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.378 -6.922 -6.847 1.00 0.00 H new ATOM 560 N MET A 38 2.043 -2.923 -3.516 1.00 0.00 N ATOM 561 CA MET A 38 1.890 -2.379 -2.139 1.00 0.00 C ATOM 562 C MET A 38 1.108 -1.069 -2.181 1.00 0.00 C ATOM 563 O MET A 38 0.206 -0.846 -1.398 1.00 0.00 O ATOM 564 CB MET A 38 3.273 -2.122 -1.555 1.00 0.00 C ATOM 565 CG MET A 38 3.970 -3.457 -1.297 1.00 0.00 C ATOM 566 SD MET A 38 3.061 -4.380 -0.032 1.00 0.00 S ATOM 567 CE MET A 38 2.301 -5.599 -1.136 1.00 0.00 C ATOM 0 H MET A 38 2.992 -2.899 -3.889 1.00 0.00 H new ATOM 0 HA MET A 38 1.349 -3.096 -1.522 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.864 -1.517 -2.243 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.189 -1.558 -0.626 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.021 -4.037 -2.219 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.996 -3.286 -0.971 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.219 -5.587 -1.002 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.541 -5.353 -2.170 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.685 -6.592 -0.901 1.00 0.00 H new ATOM 577 N GLY A 39 1.437 -0.204 -3.099 1.00 0.00 N ATOM 578 CA GLY A 39 0.704 1.085 -3.199 1.00 0.00 C ATOM 579 C GLY A 39 -0.775 0.782 -3.428 1.00 0.00 C ATOM 580 O GLY A 39 -1.644 1.577 -3.126 1.00 0.00 O ATOM 0 H GLY A 39 2.182 -0.335 -3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.835 1.667 -2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.100 1.684 -4.019 1.00 0.00 H new ATOM 584 N TYR A 40 -1.057 -0.370 -3.969 1.00 0.00 N ATOM 585 CA TYR A 40 -2.467 -0.760 -4.243 1.00 0.00 C ATOM 586 C TYR A 40 -3.022 -1.597 -3.085 1.00 0.00 C ATOM 587 O TYR A 40 -4.052 -1.289 -2.523 1.00 0.00 O ATOM 588 CB TYR A 40 -2.507 -1.591 -5.522 1.00 0.00 C ATOM 589 CG TYR A 40 -3.900 -2.125 -5.735 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.308 -3.297 -5.084 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.784 -1.457 -6.589 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.598 -3.796 -5.287 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.074 -1.955 -6.791 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.482 -3.126 -6.141 1.00 0.00 C ATOM 595 OH TYR A 40 -7.756 -3.618 -6.341 1.00 0.00 O ATOM 0 H TYR A 40 -0.361 -1.066 -4.236 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.073 0.139 -4.353 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.207 -0.981 -6.374 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.797 -2.415 -5.454 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.626 -3.815 -4.426 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.469 -0.555 -7.093 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.913 -4.699 -4.785 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.756 -1.437 -7.448 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.239 -3.033 -6.961 1.00 0.00 H new ATOM 605 N TYR A 41 -2.355 -2.668 -2.738 1.00 0.00 N ATOM 606 CA TYR A 41 -2.854 -3.532 -1.635 1.00 0.00 C ATOM 607 C TYR A 41 -2.539 -2.906 -0.278 1.00 0.00 C ATOM 608 O TYR A 41 -3.416 -2.719 0.541 1.00 0.00 O ATOM 609 CB TYR A 41 -2.193 -4.912 -1.719 1.00 0.00 C ATOM 610 CG TYR A 41 -2.829 -5.718 -2.827 1.00 0.00 C ATOM 611 CD1 TYR A 41 -4.078 -6.320 -2.625 1.00 0.00 C ATOM 612 CD2 TYR A 41 -2.172 -5.868 -4.055 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.669 -7.069 -3.647 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.765 -6.619 -5.078 1.00 0.00 C ATOM 615 CZ TYR A 41 -4.012 -7.218 -4.874 1.00 0.00 C ATOM 616 OH TYR A 41 -4.596 -7.958 -5.881 1.00 0.00 O ATOM 0 H TYR A 41 -1.486 -2.979 -3.173 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.935 -3.632 -1.737 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.124 -4.803 -1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.300 -5.435 -0.769 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.585 -6.205 -1.678 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.209 -5.405 -4.213 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.632 -7.532 -3.490 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.259 -6.735 -6.025 1.00 0.00 H new ATOM 0 HH TYR A 41 -4.010 -7.961 -6.667 1.00 0.00 H new ATOM 626 N CYS A 42 -1.300 -2.592 -0.017 1.00 0.00 N ATOM 627 CA CYS A 42 -0.967 -2.004 1.308 1.00 0.00 C ATOM 628 C CYS A 42 -0.134 -0.733 1.153 1.00 0.00 C ATOM 629 O CYS A 42 1.051 -0.723 1.431 1.00 0.00 O ATOM 630 CB CYS A 42 -0.192 -3.024 2.133 1.00 0.00 C ATOM 631 SG CYS A 42 -0.845 -4.674 1.805 1.00 0.00 S ATOM 0 H CYS A 42 -0.514 -2.715 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.897 -1.743 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.868 -2.983 1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.277 -2.791 3.194 1.00 0.00 H new ATOM 636 N PRO A 43 -0.755 0.338 0.742 1.00 0.00 N ATOM 637 CA PRO A 43 -0.072 1.653 0.579 1.00 0.00 C ATOM 638 C PRO A 43 0.379 2.213 1.929 1.00 0.00 C ATOM 639 O PRO A 43 1.391 2.875 2.039 1.00 0.00 O ATOM 640 CB PRO A 43 -1.145 2.551 -0.041 1.00 0.00 C ATOM 641 CG PRO A 43 -2.443 1.920 0.337 1.00 0.00 C ATOM 642 CD PRO A 43 -2.183 0.420 0.388 1.00 0.00 C ATOM 0 HA PRO A 43 0.828 1.579 -0.032 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.076 3.570 0.340 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.034 2.608 -1.124 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.789 2.289 1.302 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.218 2.157 -0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.811 -0.073 1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.388 -0.057 -0.570 1.00 0.00 H new ATOM 650 N VAL A 44 -0.376 1.943 2.959 1.00 0.00 N ATOM 651 CA VAL A 44 -0.010 2.445 4.312 1.00 0.00 C ATOM 652 C VAL A 44 1.091 1.562 4.907 1.00 0.00 C ATOM 653 O VAL A 44 2.034 2.042 5.502 1.00 0.00 O ATOM 654 CB VAL A 44 -1.242 2.389 5.218 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.876 2.898 6.612 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.353 3.264 4.632 1.00 0.00 C ATOM 0 H VAL A 44 -1.234 1.394 2.920 1.00 0.00 H new ATOM 0 HA VAL A 44 0.349 3.471 4.235 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.591 1.359 5.287 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.754 2.858 7.256 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.088 2.273 7.032 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.524 3.927 6.543 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.229 3.222 5.279 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.005 4.294 4.559 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.618 2.900 3.639 1.00 0.00 H new ATOM 666 N THR A 45 0.963 0.272 4.759 1.00 0.00 N ATOM 667 CA THR A 45 1.981 -0.664 5.325 1.00 0.00 C ATOM 668 C THR A 45 3.366 -0.381 4.743 1.00 0.00 C ATOM 669 O THR A 45 4.364 -0.479 5.429 1.00 0.00 O ATOM 670 CB THR A 45 1.588 -2.102 4.984 1.00 0.00 C ATOM 671 OG1 THR A 45 0.289 -2.375 5.490 1.00 0.00 O ATOM 672 CG2 THR A 45 2.597 -3.072 5.598 1.00 0.00 C ATOM 0 H THR A 45 0.192 -0.179 4.267 1.00 0.00 H new ATOM 0 HA THR A 45 2.017 -0.522 6.405 1.00 0.00 H new ATOM 0 HB THR A 45 1.585 -2.227 3.901 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.335 -3.119 6.126 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.313 -4.095 5.353 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.590 -2.865 5.199 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.608 -2.948 6.681 1.00 0.00 H new ATOM 680 N CYS A 46 3.447 -0.058 3.483 1.00 0.00 N ATOM 681 CA CYS A 46 4.782 0.192 2.874 1.00 0.00 C ATOM 682 C CYS A 46 5.205 1.650 3.077 1.00 0.00 C ATOM 683 O CYS A 46 6.302 2.038 2.728 1.00 0.00 O ATOM 684 CB CYS A 46 4.730 -0.148 1.385 1.00 0.00 C ATOM 685 SG CYS A 46 4.689 -1.948 1.193 1.00 0.00 S ATOM 0 H CYS A 46 2.652 0.043 2.852 1.00 0.00 H new ATOM 0 HA CYS A 46 5.522 -0.442 3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.848 0.300 0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.599 0.266 0.874 1.00 0.00 H new ATOM 690 N GLY A 47 4.363 2.455 3.664 1.00 0.00 N ATOM 691 CA GLY A 47 4.743 3.874 3.913 1.00 0.00 C ATOM 692 C GLY A 47 4.582 4.712 2.643 1.00 0.00 C ATOM 693 O GLY A 47 5.385 5.582 2.363 1.00 0.00 O ATOM 0 H GLY A 47 3.430 2.192 3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.122 4.287 4.708 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.776 3.923 4.258 1.00 0.00 H new ATOM 697 N PHE A 48 3.552 4.478 1.882 1.00 0.00 N ATOM 698 CA PHE A 48 3.343 5.288 0.650 1.00 0.00 C ATOM 699 C PHE A 48 2.129 6.184 0.858 1.00 0.00 C ATOM 700 O PHE A 48 1.902 7.126 0.126 1.00 0.00 O ATOM 701 CB PHE A 48 3.090 4.366 -0.541 1.00 0.00 C ATOM 702 CG PHE A 48 4.241 3.397 -0.708 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.525 3.723 -0.246 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.019 2.171 -1.341 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.580 2.819 -0.417 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.074 1.269 -1.511 1.00 0.00 C ATOM 707 CZ PHE A 48 6.355 1.596 -1.050 1.00 0.00 C ATOM 0 H PHE A 48 2.847 3.763 2.058 1.00 0.00 H new ATOM 0 HA PHE A 48 4.229 5.891 0.452 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.161 3.816 -0.393 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.969 4.958 -1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.699 4.671 0.241 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.032 1.920 -1.699 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.568 3.068 -0.059 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.901 0.321 -1.998 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.170 0.901 -1.185 1.00 0.00 H new ATOM 717 N CYS A 49 1.353 5.899 1.861 1.00 0.00 N ATOM 718 CA CYS A 49 0.154 6.730 2.134 1.00 0.00 C ATOM 719 C CYS A 49 -0.141 6.726 3.634 1.00 0.00 C ATOM 720 O CYS A 49 0.527 6.067 4.406 1.00 0.00 O ATOM 721 CB CYS A 49 -1.041 6.172 1.367 1.00 0.00 C ATOM 722 SG CYS A 49 -2.264 7.484 1.130 1.00 0.00 S ATOM 0 H CYS A 49 1.498 5.123 2.506 1.00 0.00 H new ATOM 0 HA CYS A 49 0.340 7.754 1.809 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.718 5.781 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.484 5.341 1.916 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.283 7.014 0.475 1.00 0.00 H new