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 16 LYS NZ :NH3+ 175:sc= -6.09! (180deg=-0.49) USER MOD Set 1.2: A 17 ASN : amide:sc= -5.87! K(o=-12!,f=1.7) USER MOD Single : A 23 SER OG : rot -160:sc= 0.894 USER MOD Single : A 26 ASN : amide:sc= -6.42! C(o=-6.4!,f=-3.5!) USER MOD Single : A 31 ASN : amide:sc= -1.95 K(o=-1.9,f=-5.3!) USER MOD Single : A 34 LYS NZ :NH3+ -166:sc= -0.325 (180deg=-1.01) USER MOD Single : A 38 MET CE :methyl -126:sc= -0.852 (180deg=-6.31!) 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= -0.0371 USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.789 2.811 3.180 1.00 0.00 N ATOM 176 CA ALA A 13 -5.841 1.724 4.195 1.00 0.00 C ATOM 177 C ALA A 13 -5.145 0.476 3.656 1.00 0.00 C ATOM 178 O ALA A 13 -5.101 0.245 2.463 1.00 0.00 O ATOM 179 CB ALA A 13 -7.297 1.397 4.520 1.00 0.00 C ATOM 0 HA ALA A 13 -5.332 2.055 5.100 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.334 0.601 5.263 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.790 2.285 4.915 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.808 1.071 3.614 1.00 0.00 H new ATOM 185 N ASP A 14 -4.619 -0.343 4.523 1.00 0.00 N ATOM 186 CA ASP A 14 -3.951 -1.587 4.057 1.00 0.00 C ATOM 187 C ASP A 14 -5.028 -2.604 3.673 1.00 0.00 C ATOM 188 O ASP A 14 -6.108 -2.613 4.229 1.00 0.00 O ATOM 189 CB ASP A 14 -3.071 -2.152 5.172 1.00 0.00 C ATOM 190 CG ASP A 14 -3.934 -2.496 6.387 1.00 0.00 C ATOM 191 OD1 ASP A 14 -5.145 -2.516 6.242 1.00 0.00 O ATOM 192 OD2 ASP A 14 -3.368 -2.727 7.444 1.00 0.00 O ATOM 0 H ASP A 14 -4.623 -0.204 5.533 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.321 -1.372 3.194 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.549 -3.042 4.821 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.308 -1.425 5.450 1.00 0.00 H new ATOM 197 N GLU A 15 -4.761 -3.450 2.718 1.00 0.00 N ATOM 198 CA GLU A 15 -5.796 -4.440 2.307 1.00 0.00 C ATOM 199 C GLU A 15 -6.047 -5.439 3.439 1.00 0.00 C ATOM 200 O GLU A 15 -5.128 -5.939 4.059 1.00 0.00 O ATOM 201 CB GLU A 15 -5.328 -5.201 1.060 1.00 0.00 C ATOM 202 CG GLU A 15 -6.285 -4.937 -0.109 1.00 0.00 C ATOM 203 CD GLU A 15 -6.657 -6.263 -0.780 1.00 0.00 C ATOM 204 OE1 GLU A 15 -6.706 -7.265 -0.087 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.886 -6.251 -1.979 1.00 0.00 O ATOM 0 H GLU A 15 -3.879 -3.500 2.208 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.719 -3.905 2.083 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.319 -4.889 0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.286 -6.270 1.271 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.184 -4.435 0.250 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.816 -4.271 -0.833 1.00 0.00 H new ATOM 212 N LYS A 16 -7.291 -5.738 3.700 1.00 0.00 N ATOM 213 CA LYS A 16 -7.621 -6.711 4.777 1.00 0.00 C ATOM 214 C LYS A 16 -7.439 -8.136 4.245 1.00 0.00 C ATOM 215 O LYS A 16 -7.176 -9.060 4.990 1.00 0.00 O ATOM 216 CB LYS A 16 -9.076 -6.507 5.204 1.00 0.00 C ATOM 217 CG LYS A 16 -10.012 -6.916 4.064 1.00 0.00 C ATOM 218 CD LYS A 16 -11.452 -6.577 4.447 1.00 0.00 C ATOM 219 CE LYS A 16 -12.416 -7.230 3.455 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.022 -6.871 2.065 1.00 0.00 N ATOM 0 H LYS A 16 -8.096 -5.347 3.210 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.962 -6.556 5.631 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.290 -7.100 6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.244 -5.463 5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.735 -6.396 3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.918 -7.984 3.866 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.662 -6.928 5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.593 -5.496 4.449 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.403 -8.313 3.579 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.436 -6.899 3.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.625 -7.383 1.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.137 -5.847 1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.028 -7.132 1.908 1.00 0.00 H new ATOM 234 N ASN A 17 -7.587 -8.318 2.960 1.00 0.00 N ATOM 235 CA ASN A 17 -7.433 -9.678 2.370 1.00 0.00 C ATOM 236 C ASN A 17 -5.980 -9.900 1.944 1.00 0.00 C ATOM 237 O ASN A 17 -5.592 -10.990 1.573 1.00 0.00 O ATOM 238 CB ASN A 17 -8.347 -9.795 1.151 1.00 0.00 C ATOM 239 CG ASN A 17 -9.800 -9.597 1.589 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.262 -10.242 2.510 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.541 -8.719 0.969 1.00 0.00 N ATOM 0 H ASN A 17 -7.809 -7.580 2.292 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.703 -10.430 3.111 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.075 -9.049 0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.226 -10.772 0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.509 -8.574 1.257 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.152 -8.178 0.196 1.00 0.00 H new ATOM 248 N PHE A 18 -5.172 -8.876 1.993 1.00 0.00 N ATOM 249 CA PHE A 18 -3.746 -9.035 1.589 1.00 0.00 C ATOM 250 C PHE A 18 -2.875 -9.056 2.843 1.00 0.00 C ATOM 251 O PHE A 18 -3.017 -8.225 3.718 1.00 0.00 O ATOM 252 CB PHE A 18 -3.332 -7.854 0.707 1.00 0.00 C ATOM 253 CG PHE A 18 -1.997 -8.137 0.061 1.00 0.00 C ATOM 254 CD1 PHE A 18 -0.811 -7.787 0.716 1.00 0.00 C ATOM 255 CD2 PHE A 18 -1.948 -8.743 -1.199 1.00 0.00 C ATOM 256 CE1 PHE A 18 0.424 -8.039 0.111 1.00 0.00 C ATOM 257 CE2 PHE A 18 -0.712 -8.995 -1.805 1.00 0.00 C ATOM 258 CZ PHE A 18 0.474 -8.644 -1.151 1.00 0.00 C ATOM 0 H PHE A 18 -5.437 -7.938 2.295 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.621 -9.965 1.034 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.087 -7.680 -0.060 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.270 -6.946 1.306 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -0.850 -7.322 1.690 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.863 -9.016 -1.703 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.339 -7.767 0.617 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.674 -9.461 -2.779 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.427 -8.840 -1.619 1.00 0.00 H new ATOM 268 N ASP A 19 -1.976 -9.995 2.942 1.00 0.00 N ATOM 269 CA ASP A 19 -1.102 -10.054 4.144 1.00 0.00 C ATOM 270 C ASP A 19 0.021 -9.030 3.991 1.00 0.00 C ATOM 271 O ASP A 19 1.105 -9.344 3.544 1.00 0.00 O ATOM 272 CB ASP A 19 -0.508 -11.457 4.271 1.00 0.00 C ATOM 273 CG ASP A 19 -1.639 -12.479 4.401 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.701 -12.104 4.872 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.425 -13.617 4.022 1.00 0.00 O ATOM 0 H ASP A 19 -1.810 -10.721 2.245 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.683 -9.829 5.038 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.104 -11.685 3.398 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.146 -11.509 5.141 1.00 0.00 H new ATOM 280 N CYS A 20 -0.232 -7.804 4.356 1.00 0.00 N ATOM 281 CA CYS A 20 0.815 -6.756 4.229 1.00 0.00 C ATOM 282 C CYS A 20 1.909 -7.004 5.261 1.00 0.00 C ATOM 283 O CYS A 20 3.072 -6.746 5.027 1.00 0.00 O ATOM 284 CB CYS A 20 0.180 -5.390 4.474 1.00 0.00 C ATOM 285 SG CYS A 20 -1.357 -5.273 3.528 1.00 0.00 S ATOM 0 H CYS A 20 -1.122 -7.483 4.738 1.00 0.00 H new ATOM 0 HA CYS A 20 1.251 -6.786 3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.021 -5.254 5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.866 -4.597 4.176 1.00 0.00 H new ATOM 290 N ARG A 21 1.541 -7.506 6.407 1.00 0.00 N ATOM 291 CA ARG A 21 2.550 -7.778 7.464 1.00 0.00 C ATOM 292 C ARG A 21 3.561 -8.797 6.933 1.00 0.00 C ATOM 293 O ARG A 21 4.759 -8.601 7.009 1.00 0.00 O ATOM 294 CB ARG A 21 1.827 -8.354 8.682 1.00 0.00 C ATOM 295 CG ARG A 21 2.674 -8.162 9.938 1.00 0.00 C ATOM 296 CD ARG A 21 3.988 -8.925 9.801 1.00 0.00 C ATOM 297 NE ARG A 21 4.662 -8.972 11.124 1.00 0.00 N ATOM 298 CZ ARG A 21 5.346 -7.945 11.535 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.436 -6.878 10.787 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.935 -7.981 12.697 1.00 0.00 N ATOM 0 H ARG A 21 0.580 -7.740 6.656 1.00 0.00 H new ATOM 0 HA ARG A 21 3.073 -6.863 7.742 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.862 -7.863 8.807 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.628 -9.414 8.528 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.874 -7.102 10.094 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.128 -8.515 10.813 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.800 -9.936 9.438 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.631 -8.438 9.068 1.00 0.00 H new ATOM 0 HE ARG A 21 4.589 -9.806 11.707 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.970 -6.850 9.880 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.973 -6.073 11.110 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.859 -8.813 13.282 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.472 -7.177 13.022 1.00 0.00 H new ATOM 314 N ARG A 22 3.084 -9.876 6.378 1.00 0.00 N ATOM 315 CA ARG A 22 4.009 -10.901 5.825 1.00 0.00 C ATOM 316 C ARG A 22 4.736 -10.325 4.616 1.00 0.00 C ATOM 317 O ARG A 22 5.928 -10.481 4.455 1.00 0.00 O ATOM 318 CB ARG A 22 3.203 -12.124 5.396 1.00 0.00 C ATOM 319 CG ARG A 22 3.878 -12.773 4.187 1.00 0.00 C ATOM 320 CD ARG A 22 3.274 -14.155 3.942 1.00 0.00 C ATOM 321 NE ARG A 22 3.921 -14.764 2.745 1.00 0.00 N ATOM 322 CZ ARG A 22 5.120 -15.271 2.835 1.00 0.00 C ATOM 323 NH1 ARG A 22 5.751 -15.253 3.976 1.00 0.00 N ATOM 324 NH2 ARG A 22 5.688 -15.794 1.783 1.00 0.00 N ATOM 0 H ARG A 22 2.091 -10.092 6.284 1.00 0.00 H new ATOM 0 HA ARG A 22 4.736 -11.188 6.584 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.138 -12.838 6.217 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.183 -11.832 5.145 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.747 -12.146 3.305 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.951 -12.859 4.360 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.423 -14.791 4.815 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.198 -14.073 3.787 1.00 0.00 H new ATOM 0 HE ARG A 22 3.425 -14.784 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.307 -14.843 4.798 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.688 -15.649 4.047 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.195 -15.806 0.890 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.625 -16.190 1.853 1.00 0.00 H new ATOM 338 N SER A 23 4.020 -9.655 3.763 1.00 0.00 N ATOM 339 CA SER A 23 4.660 -9.057 2.566 1.00 0.00 C ATOM 340 C SER A 23 5.667 -7.994 3.013 1.00 0.00 C ATOM 341 O SER A 23 6.711 -7.825 2.415 1.00 0.00 O ATOM 342 CB SER A 23 3.580 -8.422 1.691 1.00 0.00 C ATOM 343 OG SER A 23 2.713 -9.442 1.210 1.00 0.00 O ATOM 0 H SER A 23 3.016 -9.496 3.844 1.00 0.00 H new ATOM 0 HA SER A 23 5.182 -9.824 1.994 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.015 -7.687 2.265 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.037 -7.891 0.855 1.00 0.00 H new ATOM 0 HG SER A 23 2.228 -9.115 0.424 1.00 0.00 H new ATOM 349 N LEU A 24 5.359 -7.272 4.059 1.00 0.00 N ATOM 350 CA LEU A 24 6.297 -6.215 4.542 1.00 0.00 C ATOM 351 C LEU A 24 7.593 -6.840 5.062 1.00 0.00 C ATOM 352 O LEU A 24 8.677 -6.394 4.741 1.00 0.00 O ATOM 353 CB LEU A 24 5.634 -5.424 5.673 1.00 0.00 C ATOM 354 CG LEU A 24 6.611 -4.363 6.198 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.766 -3.248 5.164 1.00 0.00 C ATOM 356 CD2 LEU A 24 6.074 -3.776 7.503 1.00 0.00 C ATOM 0 H LEU A 24 4.499 -7.368 4.599 1.00 0.00 H new ATOM 0 HA LEU A 24 6.533 -5.553 3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.723 -4.947 5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.344 -6.097 6.480 1.00 0.00 H new ATOM 0 HG LEU A 24 7.582 -4.825 6.378 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.460 -2.497 5.540 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.152 -3.665 4.234 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.796 -2.786 4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.768 -3.023 7.876 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.102 -3.317 7.323 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.968 -4.570 8.243 1.00 0.00 H new ATOM 368 N ARG A 25 7.498 -7.862 5.867 1.00 0.00 N ATOM 369 CA ARG A 25 8.737 -8.496 6.400 1.00 0.00 C ATOM 370 C ARG A 25 9.467 -9.189 5.251 1.00 0.00 C ATOM 371 O ARG A 25 10.666 -9.376 5.284 1.00 0.00 O ATOM 372 CB ARG A 25 8.379 -9.508 7.491 1.00 0.00 C ATOM 373 CG ARG A 25 7.552 -10.639 6.888 1.00 0.00 C ATOM 374 CD ARG A 25 7.032 -11.538 8.010 1.00 0.00 C ATOM 375 NE ARG A 25 6.327 -12.709 7.423 1.00 0.00 N ATOM 376 CZ ARG A 25 5.446 -13.360 8.132 1.00 0.00 C ATOM 377 NH1 ARG A 25 5.160 -12.959 9.342 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.846 -14.406 7.630 1.00 0.00 N ATOM 0 H ARG A 25 6.622 -8.283 6.177 1.00 0.00 H new ATOM 0 HA ARG A 25 9.384 -7.736 6.838 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.287 -9.908 7.942 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.818 -9.017 8.286 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.718 -10.231 6.317 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.160 -11.219 6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.860 -11.874 8.634 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.354 -10.978 8.654 1.00 0.00 H new ATOM 0 HE ARG A 25 6.532 -13.003 6.468 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.625 -12.139 9.731 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.472 -13.466 9.898 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.066 -14.715 6.683 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.157 -14.914 8.185 1.00 0.00 H new ATOM 392 N ASN A 26 8.746 -9.557 4.229 1.00 0.00 N ATOM 393 CA ASN A 26 9.386 -10.222 3.061 1.00 0.00 C ATOM 394 C ASN A 26 10.107 -9.169 2.226 1.00 0.00 C ATOM 395 O ASN A 26 10.746 -9.471 1.240 1.00 0.00 O ATOM 396 CB ASN A 26 8.305 -10.879 2.201 1.00 0.00 C ATOM 397 CG ASN A 26 7.643 -12.019 2.975 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.228 -12.580 3.879 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.433 -12.386 2.653 1.00 0.00 N ATOM 0 H ASN A 26 7.737 -9.425 4.153 1.00 0.00 H new ATOM 0 HA ASN A 26 10.093 -10.976 3.407 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.557 -10.140 1.915 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.744 -11.261 1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.978 -13.145 3.161 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.942 -11.914 1.893 1.00 0.00 H new ATOM 406 N GLY A 27 10.004 -7.926 2.616 1.00 0.00 N ATOM 407 CA GLY A 27 10.678 -6.842 1.849 1.00 0.00 C ATOM 408 C GLY A 27 9.832 -6.490 0.624 1.00 0.00 C ATOM 409 O GLY A 27 10.329 -5.967 -0.354 1.00 0.00 O ATOM 0 H GLY A 27 9.481 -7.616 3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.810 -5.963 2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.672 -7.164 1.539 1.00 0.00 H new ATOM 413 N ASP A 28 8.561 -6.774 0.668 1.00 0.00 N ATOM 414 CA ASP A 28 7.689 -6.456 -0.496 1.00 0.00 C ATOM 415 C ASP A 28 7.763 -4.955 -0.787 1.00 0.00 C ATOM 416 O ASP A 28 7.800 -4.537 -1.928 1.00 0.00 O ATOM 417 CB ASP A 28 6.248 -6.857 -0.173 1.00 0.00 C ATOM 418 CG ASP A 28 5.399 -6.751 -1.436 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.419 -5.700 -2.054 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.741 -7.724 -1.766 1.00 0.00 O ATOM 0 H ASP A 28 8.089 -7.212 1.459 1.00 0.00 H new ATOM 0 HA ASP A 28 8.025 -7.008 -1.374 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.220 -7.876 0.213 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.844 -6.210 0.606 1.00 0.00 H new ATOM 425 N CYS A 29 7.801 -4.143 0.231 1.00 0.00 N ATOM 426 CA CYS A 29 7.891 -2.673 0.006 1.00 0.00 C ATOM 427 C CYS A 29 9.253 -2.351 -0.614 1.00 0.00 C ATOM 428 O CYS A 29 9.449 -1.316 -1.217 1.00 0.00 O ATOM 429 CB CYS A 29 7.770 -1.941 1.343 1.00 0.00 C ATOM 430 SG CYS A 29 6.342 -2.577 2.254 1.00 0.00 S ATOM 0 H CYS A 29 7.774 -4.432 1.209 1.00 0.00 H new ATOM 0 HA CYS A 29 7.088 -2.354 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.679 -2.079 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.659 -0.870 1.174 1.00 0.00 H new ATOM 435 N ASP A 30 10.204 -3.233 -0.451 1.00 0.00 N ATOM 436 CA ASP A 30 11.559 -2.979 -1.011 1.00 0.00 C ATOM 437 C ASP A 30 11.683 -3.610 -2.398 1.00 0.00 C ATOM 438 O ASP A 30 12.699 -3.489 -3.054 1.00 0.00 O ATOM 439 CB ASP A 30 12.607 -3.587 -0.082 1.00 0.00 C ATOM 440 CG ASP A 30 12.620 -2.825 1.242 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.979 -1.788 1.314 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.268 -3.291 2.164 1.00 0.00 O ATOM 0 H ASP A 30 10.099 -4.117 0.046 1.00 0.00 H new ATOM 0 HA ASP A 30 11.716 -1.904 -1.096 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.385 -4.639 0.094 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.591 -3.543 -0.549 1.00 0.00 H new ATOM 447 N ASN A 31 10.664 -4.279 -2.856 1.00 0.00 N ATOM 448 CA ASN A 31 10.739 -4.909 -4.201 1.00 0.00 C ATOM 449 C ASN A 31 10.045 -4.004 -5.219 1.00 0.00 C ATOM 450 O ASN A 31 8.850 -3.799 -5.169 1.00 0.00 O ATOM 451 CB ASN A 31 10.037 -6.265 -4.156 1.00 0.00 C ATOM 452 CG ASN A 31 10.320 -7.041 -5.441 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.917 -6.517 -6.362 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.917 -8.277 -5.539 1.00 0.00 N ATOM 0 H ASN A 31 9.784 -4.417 -2.358 1.00 0.00 H new ATOM 0 HA ASN A 31 11.781 -5.047 -4.491 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.383 -6.835 -3.293 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.963 -6.124 -4.035 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.102 -8.808 -6.390 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.417 -8.713 -4.765 1.00 0.00 H new ATOM 461 N ASP A 32 10.786 -3.456 -6.143 1.00 0.00 N ATOM 462 CA ASP A 32 10.166 -2.563 -7.162 1.00 0.00 C ATOM 463 C ASP A 32 9.051 -3.322 -7.883 1.00 0.00 C ATOM 464 O ASP A 32 8.046 -2.757 -8.270 1.00 0.00 O ATOM 465 CB ASP A 32 11.228 -2.126 -8.174 1.00 0.00 C ATOM 466 CG ASP A 32 10.647 -1.040 -9.082 1.00 0.00 C ATOM 467 OD1 ASP A 32 9.552 -0.583 -8.800 1.00 0.00 O ATOM 468 OD2 ASP A 32 11.308 -0.685 -10.044 1.00 0.00 O ATOM 0 H ASP A 32 11.793 -3.588 -6.236 1.00 0.00 H new ATOM 0 HA ASP A 32 9.751 -1.681 -6.674 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.108 -1.748 -7.654 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.551 -2.979 -8.770 1.00 0.00 H new ATOM 473 N ASP A 33 9.226 -4.602 -8.066 1.00 0.00 N ATOM 474 CA ASP A 33 8.189 -5.414 -8.761 1.00 0.00 C ATOM 475 C ASP A 33 6.910 -5.453 -7.925 1.00 0.00 C ATOM 476 O ASP A 33 5.829 -5.667 -8.440 1.00 0.00 O ATOM 477 CB ASP A 33 8.704 -6.840 -8.955 1.00 0.00 C ATOM 478 CG ASP A 33 7.760 -7.604 -9.884 1.00 0.00 C ATOM 479 OD1 ASP A 33 7.066 -6.959 -10.653 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.748 -8.821 -9.811 1.00 0.00 O ATOM 0 H ASP A 33 10.048 -5.123 -7.762 1.00 0.00 H new ATOM 0 HA ASP A 33 7.974 -4.963 -9.730 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.709 -6.820 -9.377 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.772 -7.347 -7.992 1.00 0.00 H new ATOM 485 N LYS A 34 7.018 -5.265 -6.640 1.00 0.00 N ATOM 486 CA LYS A 34 5.801 -5.309 -5.784 1.00 0.00 C ATOM 487 C LYS A 34 5.493 -3.911 -5.262 1.00 0.00 C ATOM 488 O LYS A 34 4.505 -3.697 -4.588 1.00 0.00 O ATOM 489 CB LYS A 34 6.038 -6.246 -4.601 1.00 0.00 C ATOM 490 CG LYS A 34 6.604 -7.573 -5.104 1.00 0.00 C ATOM 491 CD LYS A 34 6.436 -8.638 -4.021 1.00 0.00 C ATOM 492 CE LYS A 34 7.083 -9.942 -4.488 1.00 0.00 C ATOM 493 NZ LYS A 34 6.878 -10.097 -5.955 1.00 0.00 N ATOM 0 H LYS A 34 7.892 -5.084 -6.147 1.00 0.00 H new ATOM 0 HA LYS A 34 4.961 -5.673 -6.375 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.730 -5.788 -3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.104 -6.417 -4.066 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.089 -7.879 -6.014 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.658 -7.459 -5.357 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.896 -8.303 -3.091 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.378 -8.798 -3.813 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.148 -9.936 -4.257 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.647 -10.788 -3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.100 -11.074 -6.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.888 -9.885 -6.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.503 -9.440 -6.464 1.00 0.00 H new ATOM 507 N LEU A 35 6.324 -2.956 -5.567 1.00 0.00 N ATOM 508 CA LEU A 35 6.059 -1.575 -5.083 1.00 0.00 C ATOM 509 C LEU A 35 4.661 -1.152 -5.537 1.00 0.00 C ATOM 510 O LEU A 35 3.905 -0.568 -4.784 1.00 0.00 O ATOM 511 CB LEU A 35 7.105 -0.613 -5.654 1.00 0.00 C ATOM 512 CG LEU A 35 8.337 -0.582 -4.746 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.386 0.359 -5.344 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.935 -0.071 -3.361 1.00 0.00 C ATOM 0 H LEU A 35 7.169 -3.070 -6.126 1.00 0.00 H new ATOM 0 HA LEU A 35 6.117 -1.549 -3.995 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.391 -0.927 -6.658 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.682 0.388 -5.741 1.00 0.00 H new ATOM 0 HG LEU A 35 8.751 -1.587 -4.661 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.264 0.382 -4.699 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.672 0.003 -6.334 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.970 1.363 -5.426 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.811 -0.048 -2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.523 0.934 -3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.184 -0.734 -2.932 1.00 0.00 H new ATOM 526 N LEU A 36 4.302 -1.460 -6.754 1.00 0.00 N ATOM 527 CA LEU A 36 2.944 -1.096 -7.238 1.00 0.00 C ATOM 528 C LEU A 36 1.912 -1.914 -6.466 1.00 0.00 C ATOM 529 O LEU A 36 0.865 -1.424 -6.096 1.00 0.00 O ATOM 530 CB LEU A 36 2.820 -1.405 -8.732 1.00 0.00 C ATOM 531 CG LEU A 36 1.456 -0.930 -9.241 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.619 -0.275 -10.615 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.512 -2.130 -9.366 1.00 0.00 C ATOM 0 H LEU A 36 4.890 -1.947 -7.431 1.00 0.00 H new ATOM 0 HA LEU A 36 2.775 -0.031 -7.081 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.619 -0.909 -9.284 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.931 -2.476 -8.903 1.00 0.00 H new ATOM 0 HG LEU A 36 1.042 -0.207 -8.538 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.647 0.062 -10.975 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.292 0.579 -10.534 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.034 -0.999 -11.316 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.459 -1.793 -9.728 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.931 -2.851 -10.068 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.392 -2.601 -8.391 1.00 0.00 H new ATOM 545 N GLU A 37 2.206 -3.160 -6.215 1.00 0.00 N ATOM 546 CA GLU A 37 1.245 -4.011 -5.467 1.00 0.00 C ATOM 547 C GLU A 37 1.023 -3.414 -4.076 1.00 0.00 C ATOM 548 O GLU A 37 -0.075 -3.407 -3.562 1.00 0.00 O ATOM 549 CB GLU A 37 1.823 -5.422 -5.315 1.00 0.00 C ATOM 550 CG GLU A 37 2.075 -6.029 -6.698 1.00 0.00 C ATOM 551 CD GLU A 37 2.550 -7.474 -6.536 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.800 -7.871 -5.408 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.653 -8.162 -7.539 1.00 0.00 O ATOM 0 H GLU A 37 3.070 -3.623 -6.496 1.00 0.00 H new ATOM 0 HA GLU A 37 0.301 -4.056 -6.009 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.754 -5.385 -4.749 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.132 -6.050 -4.752 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.162 -5.998 -7.293 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.824 -5.445 -7.233 1.00 0.00 H new ATOM 560 N MET A 38 2.066 -2.920 -3.470 1.00 0.00 N ATOM 561 CA MET A 38 1.935 -2.329 -2.110 1.00 0.00 C ATOM 562 C MET A 38 1.159 -1.013 -2.171 1.00 0.00 C ATOM 563 O MET A 38 0.256 -0.778 -1.392 1.00 0.00 O ATOM 564 CB MET A 38 3.331 -2.069 -1.565 1.00 0.00 C ATOM 565 CG MET A 38 4.023 -3.400 -1.295 1.00 0.00 C ATOM 566 SD MET A 38 3.145 -4.283 0.019 1.00 0.00 S ATOM 567 CE MET A 38 2.267 -5.471 -1.032 1.00 0.00 C ATOM 0 H MET A 38 3.008 -2.900 -3.860 1.00 0.00 H new ATOM 0 HA MET A 38 1.393 -3.019 -1.463 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.910 -1.484 -2.280 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.272 -1.484 -0.647 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.042 -4.003 -2.203 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.060 -3.230 -1.004 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.199 -5.423 -0.822 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.442 -5.228 -2.080 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.632 -6.477 -0.827 1.00 0.00 H new ATOM 577 N GLY A 39 1.494 -0.160 -3.096 1.00 0.00 N ATOM 578 CA GLY A 39 0.763 1.130 -3.206 1.00 0.00 C ATOM 579 C GLY A 39 -0.716 0.827 -3.414 1.00 0.00 C ATOM 580 O GLY A 39 -1.581 1.605 -3.064 1.00 0.00 O ATOM 0 H GLY A 39 2.239 -0.300 -3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.905 1.725 -2.304 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.151 1.716 -4.039 1.00 0.00 H new ATOM 584 N TYR A 40 -1.005 -0.303 -3.992 1.00 0.00 N ATOM 585 CA TYR A 40 -2.418 -0.679 -4.245 1.00 0.00 C ATOM 586 C TYR A 40 -2.952 -1.550 -3.101 1.00 0.00 C ATOM 587 O TYR A 40 -3.988 -1.277 -2.529 1.00 0.00 O ATOM 588 CB TYR A 40 -2.491 -1.465 -5.555 1.00 0.00 C ATOM 589 CG TYR A 40 -3.893 -1.980 -5.751 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.266 -3.198 -5.178 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.813 -1.248 -6.509 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.564 -3.684 -5.352 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.114 -1.735 -6.684 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.488 -2.957 -6.107 1.00 0.00 C ATOM 595 OH TYR A 40 -7.769 -3.440 -6.279 1.00 0.00 O ATOM 0 H TYR A 40 -0.315 -0.987 -4.302 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.025 0.224 -4.310 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.206 -0.827 -6.391 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.786 -2.296 -5.533 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.551 -3.764 -4.600 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.521 -0.310 -6.958 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.854 -4.622 -4.903 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.829 -1.170 -7.263 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.284 -2.813 -6.829 1.00 0.00 H new ATOM 605 N TYR A 41 -2.266 -2.613 -2.781 1.00 0.00 N ATOM 606 CA TYR A 41 -2.744 -3.519 -1.697 1.00 0.00 C ATOM 607 C TYR A 41 -2.397 -2.967 -0.313 1.00 0.00 C ATOM 608 O TYR A 41 -3.223 -2.959 0.578 1.00 0.00 O ATOM 609 CB TYR A 41 -2.099 -4.894 -1.870 1.00 0.00 C ATOM 610 CG TYR A 41 -2.689 -5.573 -3.080 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.987 -6.088 -3.025 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.940 -5.688 -4.257 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.539 -6.718 -4.144 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.491 -6.318 -5.377 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.790 -6.835 -5.321 1.00 0.00 C ATOM 616 OH TYR A 41 -4.331 -7.458 -6.425 1.00 0.00 O ATOM 0 H TYR A 41 -1.392 -2.894 -3.225 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.829 -3.596 -1.769 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.020 -4.790 -1.987 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.266 -5.501 -0.980 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.564 -5.999 -2.117 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.937 -5.290 -4.300 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.543 -7.114 -4.101 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.914 -6.406 -6.286 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.679 -7.452 -7.156 1.00 0.00 H new ATOM 626 N CYS A 42 -1.187 -2.528 -0.103 1.00 0.00 N ATOM 627 CA CYS A 42 -0.834 -2.012 1.248 1.00 0.00 C ATOM 628 C CYS A 42 -0.027 -0.719 1.143 1.00 0.00 C ATOM 629 O CYS A 42 1.149 -0.686 1.447 1.00 0.00 O ATOM 630 CB CYS A 42 -0.018 -3.068 1.988 1.00 0.00 C ATOM 631 SG CYS A 42 -0.748 -4.695 1.694 1.00 0.00 S ATOM 0 H CYS A 42 -0.439 -2.504 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.753 -1.798 1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.016 -3.053 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.002 -2.851 3.056 1.00 0.00 H new ATOM 636 N PRO A 43 -0.665 0.344 0.734 1.00 0.00 N ATOM 637 CA PRO A 43 -0.006 1.677 0.608 1.00 0.00 C ATOM 638 C PRO A 43 0.415 2.216 1.971 1.00 0.00 C ATOM 639 O PRO A 43 1.411 2.900 2.109 1.00 0.00 O ATOM 640 CB PRO A 43 -1.094 2.565 -0.004 1.00 0.00 C ATOM 641 CG PRO A 43 -2.380 1.893 0.336 1.00 0.00 C ATOM 642 CD PRO A 43 -2.083 0.399 0.351 1.00 0.00 C ATOM 0 HA PRO A 43 0.903 1.636 0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.056 3.574 0.406 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.969 2.654 -1.083 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.750 2.227 1.305 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.150 2.130 -0.398 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.714 -0.130 1.065 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.255 -0.056 -0.625 1.00 0.00 H new ATOM 650 N VAL A 44 -0.346 1.907 2.981 1.00 0.00 N ATOM 651 CA VAL A 44 -0.007 2.390 4.346 1.00 0.00 C ATOM 652 C VAL A 44 1.111 1.527 4.935 1.00 0.00 C ATOM 653 O VAL A 44 2.049 2.027 5.520 1.00 0.00 O ATOM 654 CB VAL A 44 -1.242 2.290 5.236 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.877 2.731 6.653 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.347 3.196 4.682 1.00 0.00 C ATOM 0 H VAL A 44 -1.191 1.339 2.920 1.00 0.00 H new ATOM 0 HA VAL A 44 0.326 3.426 4.291 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.599 1.260 5.255 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.756 2.662 7.294 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.091 2.085 7.044 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.523 3.762 6.633 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.229 3.124 5.318 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.996 4.228 4.663 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.603 2.881 3.670 1.00 0.00 H new ATOM 666 N THR A 45 1.007 0.234 4.797 1.00 0.00 N ATOM 667 CA THR A 45 2.050 -0.669 5.367 1.00 0.00 C ATOM 668 C THR A 45 3.428 -0.352 4.781 1.00 0.00 C ATOM 669 O THR A 45 4.428 -0.411 5.469 1.00 0.00 O ATOM 670 CB THR A 45 1.712 -2.125 5.044 1.00 0.00 C ATOM 671 OG1 THR A 45 0.397 -2.426 5.494 1.00 0.00 O ATOM 672 CG2 THR A 45 2.719 -3.040 5.744 1.00 0.00 C ATOM 0 H THR A 45 0.243 -0.238 4.313 1.00 0.00 H new ATOM 0 HA THR A 45 2.072 -0.514 6.446 1.00 0.00 H new ATOM 0 HB THR A 45 1.762 -2.281 3.966 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.434 -3.154 6.149 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.484 -4.080 5.518 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.725 -2.811 5.392 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.667 -2.882 6.821 1.00 0.00 H new ATOM 680 N CYS A 46 3.503 -0.046 3.516 1.00 0.00 N ATOM 681 CA CYS A 46 4.834 0.233 2.909 1.00 0.00 C ATOM 682 C CYS A 46 5.219 1.698 3.106 1.00 0.00 C ATOM 683 O CYS A 46 6.301 2.116 2.741 1.00 0.00 O ATOM 684 CB CYS A 46 4.800 -0.106 1.421 1.00 0.00 C ATOM 685 SG CYS A 46 4.739 -1.905 1.222 1.00 0.00 S ATOM 0 H CYS A 46 2.708 0.023 2.881 1.00 0.00 H new ATOM 0 HA CYS A 46 5.582 -0.387 3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.931 0.354 0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.682 0.297 0.924 1.00 0.00 H new ATOM 690 N GLY A 47 4.363 2.479 3.704 1.00 0.00 N ATOM 691 CA GLY A 47 4.713 3.907 3.947 1.00 0.00 C ATOM 692 C GLY A 47 4.547 4.734 2.670 1.00 0.00 C ATOM 693 O GLY A 47 5.320 5.632 2.403 1.00 0.00 O ATOM 0 H GLY A 47 3.441 2.193 4.034 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.077 4.313 4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.742 3.979 4.300 1.00 0.00 H new ATOM 697 N PHE A 48 3.542 4.461 1.886 1.00 0.00 N ATOM 698 CA PHE A 48 3.334 5.265 0.650 1.00 0.00 C ATOM 699 C PHE A 48 2.119 6.160 0.867 1.00 0.00 C ATOM 700 O PHE A 48 1.867 7.082 0.118 1.00 0.00 O ATOM 701 CB PHE A 48 3.086 4.333 -0.538 1.00 0.00 C ATOM 702 CG PHE A 48 4.241 3.362 -0.690 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.519 3.679 -0.200 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.031 2.142 -1.338 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.575 2.775 -0.360 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.091 1.238 -1.495 1.00 0.00 C ATOM 707 CZ PHE A 48 6.361 1.556 -1.007 1.00 0.00 C ATOM 0 H PHE A 48 2.859 3.720 2.046 1.00 0.00 H new ATOM 0 HA PHE A 48 4.216 5.870 0.439 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.156 3.784 -0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.970 4.918 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.687 4.621 0.301 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.051 1.895 -1.718 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.557 3.020 0.017 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.926 0.294 -1.994 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.177 0.859 -1.130 1.00 0.00 H new ATOM 717 N CYS A 49 1.380 5.897 1.908 1.00 0.00 N ATOM 718 CA CYS A 49 0.183 6.723 2.217 1.00 0.00 C ATOM 719 C CYS A 49 -0.094 6.645 3.720 1.00 0.00 C ATOM 720 O CYS A 49 0.557 5.915 4.440 1.00 0.00 O ATOM 721 CB CYS A 49 -1.021 6.189 1.440 1.00 0.00 C ATOM 722 SG CYS A 49 -2.197 7.531 1.148 1.00 0.00 S ATOM 0 H CYS A 49 1.557 5.136 2.564 1.00 0.00 H new ATOM 0 HA CYS A 49 0.360 7.759 1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.695 5.765 0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.501 5.386 2.000 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.219 7.076 0.485 1.00 0.00 H new