USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 LYS NZ :NH3+ 151:sc= 0.42 (180deg=-0.00293) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.381 K(o=0.038,f=-2.7) USER MOD Single : A 23 SER OG : rot -167:sc= 1.44 USER MOD Single : A 26 ASN : amide:sc= -5.84! C(o=-5.8!,f=-3.8!) USER MOD Single : A 31 ASN : amide:sc= -3.44! C(o=-3.4!,f=-4.8!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -124:sc= -0.958 (180deg=-6.76!) 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 -110:sc= -4.62! USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.708 2.661 3.186 1.00 0.00 N ATOM 176 CA ALA A 13 -5.762 1.623 4.254 1.00 0.00 C ATOM 177 C ALA A 13 -5.093 0.339 3.760 1.00 0.00 C ATOM 178 O ALA A 13 -5.091 0.043 2.582 1.00 0.00 O ATOM 179 CB ALA A 13 -7.222 1.335 4.605 1.00 0.00 C ATOM 0 HA ALA A 13 -5.237 1.984 5.138 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.266 0.576 5.386 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.698 2.249 4.960 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.745 0.974 3.719 1.00 0.00 H new ATOM 185 N ASP A 14 -4.541 -0.437 4.652 1.00 0.00 N ATOM 186 CA ASP A 14 -3.894 -1.709 4.230 1.00 0.00 C ATOM 187 C ASP A 14 -4.983 -2.693 3.808 1.00 0.00 C ATOM 188 O ASP A 14 -5.989 -2.837 4.473 1.00 0.00 O ATOM 189 CB ASP A 14 -3.100 -2.293 5.401 1.00 0.00 C ATOM 190 CG ASP A 14 -1.920 -1.376 5.730 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.409 -0.751 4.816 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.550 -1.315 6.891 1.00 0.00 O ATOM 0 H ASP A 14 -4.511 -0.245 5.653 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.216 -1.524 3.397 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.745 -2.400 6.273 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.739 -3.290 5.148 1.00 0.00 H new ATOM 197 N GLU A 15 -4.801 -3.366 2.709 1.00 0.00 N ATOM 198 CA GLU A 15 -5.845 -4.328 2.255 1.00 0.00 C ATOM 199 C GLU A 15 -6.093 -5.365 3.351 1.00 0.00 C ATOM 200 O GLU A 15 -5.175 -5.853 3.978 1.00 0.00 O ATOM 201 CB GLU A 15 -5.369 -5.030 0.981 1.00 0.00 C ATOM 202 CG GLU A 15 -6.083 -4.431 -0.233 1.00 0.00 C ATOM 203 CD GLU A 15 -6.059 -2.903 -0.149 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.289 -2.383 0.641 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.811 -2.278 -0.879 1.00 0.00 O ATOM 0 H GLU A 15 -3.981 -3.294 2.107 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.771 -3.792 2.049 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.290 -4.917 0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.573 -6.099 1.045 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.597 -4.761 -1.151 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.113 -4.786 -0.272 1.00 0.00 H new ATOM 212 N LYS A 16 -7.332 -5.700 3.588 1.00 0.00 N ATOM 213 CA LYS A 16 -7.639 -6.702 4.645 1.00 0.00 C ATOM 214 C LYS A 16 -7.441 -8.115 4.095 1.00 0.00 C ATOM 215 O LYS A 16 -7.103 -9.029 4.818 1.00 0.00 O ATOM 216 CB LYS A 16 -9.089 -6.540 5.096 1.00 0.00 C ATOM 217 CG LYS A 16 -10.023 -6.945 3.959 1.00 0.00 C ATOM 218 CD LYS A 16 -11.459 -6.633 4.369 1.00 0.00 C ATOM 219 CE LYS A 16 -12.429 -7.316 3.408 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.607 -8.737 3.817 1.00 0.00 N ATOM 0 H LYS A 16 -8.142 -5.324 3.096 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.969 -6.544 5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.279 -7.157 5.974 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.278 -5.506 5.385 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.765 -6.405 3.048 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.915 -8.008 3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.639 -6.976 5.388 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.623 -5.555 4.362 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.389 -6.800 3.415 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.046 -7.264 2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.554 -9.063 3.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.887 -9.325 3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.505 -8.817 4.849 1.00 0.00 H new ATOM 234 N ASN A 17 -7.660 -8.305 2.822 1.00 0.00 N ATOM 235 CA ASN A 17 -7.493 -9.666 2.237 1.00 0.00 C ATOM 236 C ASN A 17 -6.037 -9.878 1.821 1.00 0.00 C ATOM 237 O ASN A 17 -5.673 -10.922 1.315 1.00 0.00 O ATOM 238 CB ASN A 17 -8.405 -9.809 1.014 1.00 0.00 C ATOM 239 CG ASN A 17 -9.858 -9.582 1.433 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.347 -10.220 2.342 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.571 -8.685 0.808 1.00 0.00 N ATOM 0 H ASN A 17 -7.946 -7.580 2.164 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.762 -10.415 2.982 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.119 -9.088 0.248 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.292 -10.801 0.577 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.539 -8.520 1.084 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.160 -8.149 0.044 1.00 0.00 H new ATOM 248 N PHE A 18 -5.197 -8.900 2.031 1.00 0.00 N ATOM 249 CA PHE A 18 -3.762 -9.055 1.648 1.00 0.00 C ATOM 250 C PHE A 18 -2.904 -9.099 2.915 1.00 0.00 C ATOM 251 O PHE A 18 -3.066 -8.295 3.812 1.00 0.00 O ATOM 252 CB PHE A 18 -3.334 -7.865 0.786 1.00 0.00 C ATOM 253 CG PHE A 18 -1.978 -8.140 0.175 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.889 -8.788 -1.063 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.815 -7.743 0.844 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.635 -9.040 -1.633 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.439 -7.993 0.275 1.00 0.00 C ATOM 258 CZ PHE A 18 0.528 -8.642 -0.962 1.00 0.00 C ATOM 0 H PHE A 18 -5.441 -8.003 2.450 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.631 -9.978 1.084 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.069 -7.690 0.000 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.294 -6.960 1.392 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.788 -9.094 -1.578 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.885 -7.244 1.799 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.565 -9.540 -2.588 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.337 -7.685 0.790 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.496 -8.836 -1.400 1.00 0.00 H new ATOM 268 N ASP A 19 -1.986 -10.023 2.999 1.00 0.00 N ATOM 269 CA ASP A 19 -1.124 -10.095 4.211 1.00 0.00 C ATOM 270 C ASP A 19 -0.015 -9.048 4.073 1.00 0.00 C ATOM 271 O ASP A 19 1.078 -9.341 3.627 1.00 0.00 O ATOM 272 CB ASP A 19 -0.513 -11.494 4.320 1.00 0.00 C ATOM 273 CG ASP A 19 -1.630 -12.537 4.403 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.754 -12.153 4.682 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.342 -13.702 4.188 1.00 0.00 O ATOM 0 H ASP A 19 -1.797 -10.727 2.285 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.711 -9.899 5.108 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.121 -11.693 3.456 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.123 -11.556 5.203 1.00 0.00 H new ATOM 280 N CYS A 20 -0.295 -7.829 4.442 1.00 0.00 N ATOM 281 CA CYS A 20 0.732 -6.755 4.321 1.00 0.00 C ATOM 282 C CYS A 20 1.831 -6.993 5.348 1.00 0.00 C ATOM 283 O CYS A 20 2.993 -6.727 5.109 1.00 0.00 O ATOM 284 CB CYS A 20 0.074 -5.400 4.575 1.00 0.00 C ATOM 285 SG CYS A 20 -1.413 -5.261 3.552 1.00 0.00 S ATOM 0 H CYS A 20 -1.192 -7.529 4.823 1.00 0.00 H new ATOM 0 HA CYS A 20 1.164 -6.766 3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.184 -5.299 5.629 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.769 -4.594 4.339 1.00 0.00 H new ATOM 290 N ARG A 21 1.473 -7.492 6.493 1.00 0.00 N ATOM 291 CA ARG A 21 2.491 -7.752 7.537 1.00 0.00 C ATOM 292 C ARG A 21 3.500 -8.771 7.002 1.00 0.00 C ATOM 293 O ARG A 21 4.696 -8.595 7.108 1.00 0.00 O ATOM 294 CB ARG A 21 1.792 -8.315 8.770 1.00 0.00 C ATOM 295 CG ARG A 21 2.655 -8.084 10.011 1.00 0.00 C ATOM 296 CD ARG A 21 4.007 -8.781 9.847 1.00 0.00 C ATOM 297 NE ARG A 21 4.651 -8.934 11.183 1.00 0.00 N ATOM 298 CZ ARG A 21 5.951 -8.931 11.288 1.00 0.00 C ATOM 299 NH1 ARG A 21 6.694 -8.806 10.221 1.00 0.00 N ATOM 300 NH2 ARG A 21 6.509 -9.064 12.459 1.00 0.00 N ATOM 0 H ARG A 21 0.515 -7.731 6.750 1.00 0.00 H new ATOM 0 HA ARG A 21 3.012 -6.832 7.800 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.821 -7.837 8.898 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.607 -9.381 8.639 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.804 -7.015 10.166 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.145 -8.466 10.895 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.871 -9.758 9.383 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.650 -8.200 9.186 1.00 0.00 H new ATOM 0 HE ARG A 21 4.073 -9.041 12.017 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.258 -8.711 9.304 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.711 -8.804 10.305 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.929 -9.170 13.291 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.526 -9.062 12.543 1.00 0.00 H new ATOM 314 N ARG A 22 3.020 -9.833 6.410 1.00 0.00 N ATOM 315 CA ARG A 22 3.945 -10.859 5.854 1.00 0.00 C ATOM 316 C ARG A 22 4.701 -10.272 4.666 1.00 0.00 C ATOM 317 O ARG A 22 5.904 -10.394 4.552 1.00 0.00 O ATOM 318 CB ARG A 22 3.132 -12.069 5.390 1.00 0.00 C ATOM 319 CG ARG A 22 3.851 -12.743 4.217 1.00 0.00 C ATOM 320 CD ARG A 22 3.233 -14.118 3.946 1.00 0.00 C ATOM 321 NE ARG A 22 3.876 -14.729 2.740 1.00 0.00 N ATOM 322 CZ ARG A 22 3.144 -15.290 1.807 1.00 0.00 C ATOM 323 NH1 ARG A 22 1.842 -15.294 1.903 1.00 0.00 N ATOM 324 NH2 ARG A 22 3.715 -15.842 0.768 1.00 0.00 N ATOM 0 H ARG A 22 2.027 -10.033 6.288 1.00 0.00 H new ATOM 0 HA ARG A 22 4.656 -11.165 6.621 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.010 -12.776 6.211 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.133 -11.756 5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.776 -12.119 3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.912 -12.850 4.443 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.370 -14.766 4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.159 -14.020 3.788 1.00 0.00 H new ATOM 0 HE ARG A 22 4.891 -14.709 2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.389 -14.859 2.707 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.278 -15.732 1.174 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.731 -15.837 0.682 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.144 -16.278 0.044 1.00 0.00 H new ATOM 338 N SER A 23 4.000 -9.633 3.782 1.00 0.00 N ATOM 339 CA SER A 23 4.660 -9.031 2.598 1.00 0.00 C ATOM 340 C SER A 23 5.662 -7.967 3.057 1.00 0.00 C ATOM 341 O SER A 23 6.714 -7.801 2.472 1.00 0.00 O ATOM 342 CB SER A 23 3.593 -8.397 1.712 1.00 0.00 C ATOM 343 OG SER A 23 2.743 -9.420 1.205 1.00 0.00 O ATOM 0 H SER A 23 2.990 -9.500 3.828 1.00 0.00 H new ATOM 0 HA SER A 23 5.194 -9.797 2.036 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.011 -7.673 2.283 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.060 -7.854 0.890 1.00 0.00 H new ATOM 0 HG SER A 23 2.195 -9.059 0.477 1.00 0.00 H new ATOM 349 N LEU A 24 5.345 -7.239 4.099 1.00 0.00 N ATOM 350 CA LEU A 24 6.284 -6.186 4.584 1.00 0.00 C ATOM 351 C LEU A 24 7.591 -6.828 5.059 1.00 0.00 C ATOM 352 O LEU A 24 8.668 -6.403 4.693 1.00 0.00 O ATOM 353 CB LEU A 24 5.651 -5.420 5.749 1.00 0.00 C ATOM 354 CG LEU A 24 6.628 -4.347 6.236 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.684 -3.204 5.224 1.00 0.00 C ATOM 356 CD2 LEU A 24 6.164 -3.808 7.593 1.00 0.00 C ATOM 0 H LEU A 24 4.480 -7.329 4.632 1.00 0.00 H new ATOM 0 HA LEU A 24 6.492 -5.499 3.764 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.715 -4.960 5.432 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.410 -6.105 6.562 1.00 0.00 H new ATOM 0 HG LEU A 24 7.621 -4.785 6.340 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.380 -2.442 5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.020 -3.587 4.260 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.692 -2.766 5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.861 -3.044 7.939 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.170 -3.373 7.491 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.131 -4.623 8.316 1.00 0.00 H new ATOM 368 N ARG A 25 7.508 -7.845 5.873 1.00 0.00 N ATOM 369 CA ARG A 25 8.755 -8.498 6.364 1.00 0.00 C ATOM 370 C ARG A 25 9.442 -9.211 5.202 1.00 0.00 C ATOM 371 O ARG A 25 10.639 -9.421 5.204 1.00 0.00 O ATOM 372 CB ARG A 25 8.418 -9.512 7.457 1.00 0.00 C ATOM 373 CG ARG A 25 7.392 -10.511 6.932 1.00 0.00 C ATOM 374 CD ARG A 25 6.967 -11.442 8.067 1.00 0.00 C ATOM 375 NE ARG A 25 8.180 -12.051 8.681 1.00 0.00 N ATOM 376 CZ ARG A 25 8.091 -12.688 9.817 1.00 0.00 C ATOM 377 NH1 ARG A 25 6.937 -12.811 10.410 1.00 0.00 N ATOM 378 NH2 ARG A 25 9.158 -13.205 10.362 1.00 0.00 N ATOM 0 H ARG A 25 6.637 -8.250 6.217 1.00 0.00 H new ATOM 0 HA ARG A 25 9.420 -7.739 6.776 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.321 -10.035 7.772 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.024 -8.999 8.334 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.525 -9.984 6.534 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.817 -11.089 6.112 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.405 -10.887 8.818 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.307 -12.221 7.686 1.00 0.00 H new ATOM 0 HE ARG A 25 9.082 -11.970 8.213 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.101 -12.409 9.987 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.870 -13.309 11.298 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.063 -13.112 9.900 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.087 -13.702 11.250 1.00 0.00 H new ATOM 392 N ASN A 26 8.689 -9.580 4.204 1.00 0.00 N ATOM 393 CA ASN A 26 9.282 -10.278 3.031 1.00 0.00 C ATOM 394 C ASN A 26 10.049 -9.270 2.176 1.00 0.00 C ATOM 395 O ASN A 26 10.654 -9.616 1.181 1.00 0.00 O ATOM 396 CB ASN A 26 8.157 -10.879 2.193 1.00 0.00 C ATOM 397 CG ASN A 26 7.469 -11.998 2.972 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.037 -12.552 3.893 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.258 -12.349 2.642 1.00 0.00 N ATOM 0 H ASN A 26 7.682 -9.427 4.151 1.00 0.00 H new ATOM 0 HA ASN A 26 9.958 -11.062 3.373 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.433 -10.107 1.933 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.557 -11.269 1.257 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.784 -13.091 3.157 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.784 -11.882 1.869 1.00 0.00 H new ATOM 406 N GLY A 27 10.021 -8.022 2.555 1.00 0.00 N ATOM 407 CA GLY A 27 10.742 -6.985 1.763 1.00 0.00 C ATOM 408 C GLY A 27 9.895 -6.589 0.551 1.00 0.00 C ATOM 409 O GLY A 27 10.398 -6.084 -0.434 1.00 0.00 O ATOM 0 H GLY A 27 9.530 -7.675 3.379 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.940 -6.111 2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.708 -7.369 1.435 1.00 0.00 H new ATOM 413 N ASP A 28 8.610 -6.820 0.613 1.00 0.00 N ATOM 414 CA ASP A 28 7.730 -6.461 -0.534 1.00 0.00 C ATOM 415 C ASP A 28 7.820 -4.956 -0.802 1.00 0.00 C ATOM 416 O ASP A 28 7.892 -4.521 -1.935 1.00 0.00 O ATOM 417 CB ASP A 28 6.285 -6.831 -0.198 1.00 0.00 C ATOM 418 CG ASP A 28 5.413 -6.658 -1.440 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.455 -5.588 -2.019 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.716 -7.598 -1.788 1.00 0.00 O ATOM 0 H ASP A 28 8.133 -7.242 1.410 1.00 0.00 H new ATOM 0 HA ASP A 28 8.052 -7.006 -1.422 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.235 -7.861 0.154 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.915 -6.200 0.610 1.00 0.00 H new ATOM 425 N CYS A 29 7.822 -4.160 0.231 1.00 0.00 N ATOM 426 CA CYS A 29 7.913 -2.685 0.032 1.00 0.00 C ATOM 427 C CYS A 29 9.272 -2.353 -0.586 1.00 0.00 C ATOM 428 O CYS A 29 9.474 -1.287 -1.136 1.00 0.00 O ATOM 429 CB CYS A 29 7.780 -1.968 1.380 1.00 0.00 C ATOM 430 SG CYS A 29 6.295 -2.542 2.244 1.00 0.00 S ATOM 0 H CYS A 29 7.765 -4.465 1.203 1.00 0.00 H new ATOM 0 HA CYS A 29 7.110 -2.355 -0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.662 -2.158 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.726 -0.891 1.224 1.00 0.00 H new ATOM 435 N ASP A 30 10.210 -3.257 -0.491 1.00 0.00 N ATOM 436 CA ASP A 30 11.561 -3.000 -1.065 1.00 0.00 C ATOM 437 C ASP A 30 11.672 -3.626 -2.454 1.00 0.00 C ATOM 438 O ASP A 30 12.703 -3.561 -3.093 1.00 0.00 O ATOM 439 CB ASP A 30 12.621 -3.617 -0.156 1.00 0.00 C ATOM 440 CG ASP A 30 12.704 -2.820 1.146 1.00 0.00 C ATOM 441 OD1 ASP A 30 12.170 -1.724 1.180 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.306 -3.317 2.083 1.00 0.00 O ATOM 0 H ASP A 30 10.098 -4.165 -0.039 1.00 0.00 H new ATOM 0 HA ASP A 30 11.713 -1.924 -1.143 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.372 -4.657 0.057 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.589 -3.617 -0.657 1.00 0.00 H new ATOM 447 N ASN A 31 10.624 -4.236 -2.927 1.00 0.00 N ATOM 448 CA ASN A 31 10.682 -4.871 -4.270 1.00 0.00 C ATOM 449 C ASN A 31 10.009 -3.962 -5.295 1.00 0.00 C ATOM 450 O ASN A 31 8.824 -3.711 -5.232 1.00 0.00 O ATOM 451 CB ASN A 31 9.946 -6.208 -4.209 1.00 0.00 C ATOM 452 CG ASN A 31 10.254 -7.034 -5.458 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.868 -6.553 -6.390 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.851 -8.273 -5.507 1.00 0.00 N ATOM 0 H ASN A 31 9.731 -4.322 -2.442 1.00 0.00 H new ATOM 0 HA ASN A 31 11.720 -5.030 -4.563 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.247 -6.757 -3.317 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.872 -6.038 -4.132 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.051 -8.842 -6.330 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.336 -8.673 -4.723 1.00 0.00 H new ATOM 461 N ASP A 32 10.757 -3.466 -6.239 1.00 0.00 N ATOM 462 CA ASP A 32 10.160 -2.576 -7.270 1.00 0.00 C ATOM 463 C ASP A 32 9.018 -3.310 -7.971 1.00 0.00 C ATOM 464 O ASP A 32 8.035 -2.719 -8.370 1.00 0.00 O ATOM 465 CB ASP A 32 11.227 -2.199 -8.295 1.00 0.00 C ATOM 466 CG ASP A 32 10.656 -1.158 -9.256 1.00 0.00 C ATOM 467 OD1 ASP A 32 9.492 -0.825 -9.110 1.00 0.00 O ATOM 468 OD2 ASP A 32 11.391 -0.707 -10.119 1.00 0.00 O ATOM 0 H ASP A 32 11.757 -3.639 -6.341 1.00 0.00 H new ATOM 0 HA ASP A 32 9.777 -1.673 -6.796 1.00 0.00 H new ATOM 0 HB2 ASP A 32 12.108 -1.801 -7.791 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.547 -3.083 -8.846 1.00 0.00 H new ATOM 473 N ASP A 33 9.150 -4.597 -8.127 1.00 0.00 N ATOM 474 CA ASP A 33 8.083 -5.381 -8.804 1.00 0.00 C ATOM 475 C ASP A 33 6.820 -5.416 -7.939 1.00 0.00 C ATOM 476 O ASP A 33 5.727 -5.605 -8.435 1.00 0.00 O ATOM 477 CB ASP A 33 8.577 -6.809 -9.046 1.00 0.00 C ATOM 478 CG ASP A 33 7.522 -7.587 -9.833 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.522 -6.988 -10.192 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.730 -8.768 -10.057 1.00 0.00 O ATOM 0 H ASP A 33 9.954 -5.141 -7.813 1.00 0.00 H new ATOM 0 HA ASP A 33 7.845 -4.907 -9.756 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.517 -6.791 -9.597 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.774 -7.303 -8.095 1.00 0.00 H new ATOM 485 N LYS A 34 6.957 -5.253 -6.649 1.00 0.00 N ATOM 486 CA LYS A 34 5.756 -5.293 -5.766 1.00 0.00 C ATOM 487 C LYS A 34 5.474 -3.892 -5.228 1.00 0.00 C ATOM 488 O LYS A 34 4.519 -3.673 -4.512 1.00 0.00 O ATOM 489 CB LYS A 34 6.015 -6.240 -4.595 1.00 0.00 C ATOM 490 CG LYS A 34 6.608 -7.550 -5.122 1.00 0.00 C ATOM 491 CD LYS A 34 6.554 -8.617 -4.026 1.00 0.00 C ATOM 492 CE LYS A 34 7.197 -9.911 -4.536 1.00 0.00 C ATOM 493 NZ LYS A 34 6.626 -11.074 -3.799 1.00 0.00 N ATOM 0 H LYS A 34 7.844 -5.095 -6.171 1.00 0.00 H new ATOM 0 HA LYS A 34 4.898 -5.646 -6.338 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.700 -5.778 -3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.086 -6.438 -4.060 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.053 -7.886 -5.998 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.639 -7.392 -5.439 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.076 -8.266 -3.136 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.520 -8.803 -3.736 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.018 -10.021 -5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.277 -9.873 -4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.062 -11.952 -4.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.818 -10.969 -2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.598 -11.113 -3.955 1.00 0.00 H new ATOM 507 N LEU A 35 6.299 -2.942 -5.565 1.00 0.00 N ATOM 508 CA LEU A 35 6.066 -1.562 -5.066 1.00 0.00 C ATOM 509 C LEU A 35 4.660 -1.120 -5.461 1.00 0.00 C ATOM 510 O LEU A 35 3.906 -0.619 -4.649 1.00 0.00 O ATOM 511 CB LEU A 35 7.103 -0.613 -5.675 1.00 0.00 C ATOM 512 CG LEU A 35 8.350 -0.570 -4.786 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.398 0.346 -5.423 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.968 -0.022 -3.409 1.00 0.00 C ATOM 0 H LEU A 35 7.119 -3.061 -6.160 1.00 0.00 H new ATOM 0 HA LEU A 35 6.162 -1.541 -3.980 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.371 -0.947 -6.677 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.681 0.387 -5.774 1.00 0.00 H new ATOM 0 HG LEU A 35 8.760 -1.575 -4.681 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.286 0.377 -4.791 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.666 -0.038 -6.407 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.989 1.351 -5.524 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.852 0.011 -2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.562 0.984 -3.518 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.218 -0.669 -2.955 1.00 0.00 H new ATOM 526 N LEU A 36 4.289 -1.318 -6.696 1.00 0.00 N ATOM 527 CA LEU A 36 2.922 -0.928 -7.128 1.00 0.00 C ATOM 528 C LEU A 36 1.908 -1.778 -6.368 1.00 0.00 C ATOM 529 O LEU A 36 0.877 -1.302 -5.937 1.00 0.00 O ATOM 530 CB LEU A 36 2.768 -1.171 -8.630 1.00 0.00 C ATOM 531 CG LEU A 36 1.381 -0.708 -9.077 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.483 0.008 -10.425 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.470 -1.929 -9.219 1.00 0.00 C ATOM 0 H LEU A 36 4.874 -1.732 -7.422 1.00 0.00 H new ATOM 0 HA LEU A 36 2.755 0.129 -6.919 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.539 -0.630 -9.179 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.901 -2.229 -8.854 1.00 0.00 H new ATOM 0 HG LEU A 36 0.970 -0.021 -8.337 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.492 0.336 -10.739 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.138 0.874 -10.328 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.892 -0.675 -11.170 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.522 -1.608 -9.538 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.887 -2.610 -9.961 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.395 -2.440 -8.259 1.00 0.00 H new ATOM 545 N GLU A 37 2.196 -3.040 -6.196 1.00 0.00 N ATOM 546 CA GLU A 37 1.251 -3.924 -5.464 1.00 0.00 C ATOM 547 C GLU A 37 1.025 -3.354 -4.067 1.00 0.00 C ATOM 548 O GLU A 37 -0.077 -3.338 -3.561 1.00 0.00 O ATOM 549 CB GLU A 37 1.857 -5.324 -5.334 1.00 0.00 C ATOM 550 CG GLU A 37 2.130 -5.899 -6.724 1.00 0.00 C ATOM 551 CD GLU A 37 2.646 -7.334 -6.588 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.926 -7.739 -5.473 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.751 -8.002 -7.603 1.00 0.00 O ATOM 0 H GLU A 37 3.045 -3.495 -6.532 1.00 0.00 H new ATOM 0 HA GLU A 37 0.308 -3.981 -6.007 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.783 -5.278 -4.761 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.176 -5.976 -4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.218 -5.884 -7.321 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.864 -5.285 -7.246 1.00 0.00 H new ATOM 560 N MET A 38 2.068 -2.891 -3.437 1.00 0.00 N ATOM 561 CA MET A 38 1.923 -2.328 -2.068 1.00 0.00 C ATOM 562 C MET A 38 1.129 -1.025 -2.115 1.00 0.00 C ATOM 563 O MET A 38 0.206 -0.822 -1.351 1.00 0.00 O ATOM 564 CB MET A 38 3.308 -2.044 -1.503 1.00 0.00 C ATOM 565 CG MET A 38 4.040 -3.364 -1.262 1.00 0.00 C ATOM 566 SD MET A 38 3.224 -4.277 0.071 1.00 0.00 S ATOM 567 CE MET A 38 2.298 -5.444 -0.960 1.00 0.00 C ATOM 0 H MET A 38 3.016 -2.879 -3.813 1.00 0.00 H new ATOM 0 HA MET A 38 1.395 -3.045 -1.439 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.875 -1.423 -2.196 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.225 -1.486 -0.570 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.045 -3.960 -2.174 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.081 -3.172 -1.001 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.236 -5.376 -0.723 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.451 -5.202 -2.012 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.648 -6.458 -0.767 1.00 0.00 H new ATOM 577 N GLY A 39 1.468 -0.141 -3.012 1.00 0.00 N ATOM 578 CA GLY A 39 0.719 1.139 -3.102 1.00 0.00 C ATOM 579 C GLY A 39 -0.757 0.819 -3.315 1.00 0.00 C ATOM 580 O GLY A 39 -1.634 1.577 -2.950 1.00 0.00 O ATOM 0 H GLY A 39 2.228 -0.251 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.853 1.722 -2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.099 1.744 -3.926 1.00 0.00 H new ATOM 584 N TYR A 40 -1.030 -0.302 -3.915 1.00 0.00 N ATOM 585 CA TYR A 40 -2.438 -0.698 -4.175 1.00 0.00 C ATOM 586 C TYR A 40 -2.951 -1.599 -3.047 1.00 0.00 C ATOM 587 O TYR A 40 -4.007 -1.372 -2.488 1.00 0.00 O ATOM 588 CB TYR A 40 -2.499 -1.466 -5.494 1.00 0.00 C ATOM 589 CG TYR A 40 -3.886 -2.027 -5.679 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.218 -3.258 -5.106 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.839 -1.317 -6.418 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.504 -3.783 -5.270 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.126 -1.843 -6.584 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.458 -3.075 -6.008 1.00 0.00 C ATOM 595 OH TYR A 40 -7.725 -3.594 -6.169 1.00 0.00 O ATOM 0 H TYR A 40 -0.330 -0.968 -4.240 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.059 0.196 -4.227 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.247 -0.806 -6.324 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.765 -2.272 -5.493 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.481 -3.804 -4.536 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.582 -0.365 -6.859 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.760 -4.734 -4.827 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.862 -1.298 -7.156 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.265 -2.978 -6.706 1.00 0.00 H new ATOM 605 N TYR A 41 -2.222 -2.632 -2.730 1.00 0.00 N ATOM 606 CA TYR A 41 -2.671 -3.564 -1.660 1.00 0.00 C ATOM 607 C TYR A 41 -2.352 -2.999 -0.271 1.00 0.00 C ATOM 608 O TYR A 41 -3.182 -3.022 0.613 1.00 0.00 O ATOM 609 CB TYR A 41 -1.967 -4.915 -1.833 1.00 0.00 C ATOM 610 CG TYR A 41 -2.559 -5.663 -3.007 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.773 -6.342 -2.858 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.890 -5.691 -4.239 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.322 -7.046 -3.936 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.440 -6.393 -5.318 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.655 -7.072 -5.166 1.00 0.00 C ATOM 616 OH TYR A 41 -4.194 -7.769 -6.227 1.00 0.00 O ATOM 0 H TYR A 41 -1.332 -2.871 -3.167 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.750 -3.691 -1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.900 -4.760 -1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.072 -5.507 -0.924 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.288 -6.323 -1.909 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.951 -5.171 -4.355 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.260 -7.569 -3.819 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.927 -6.411 -6.268 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.606 -7.684 -7.007 1.00 0.00 H new ATOM 626 N CYS A 42 -1.163 -2.506 -0.055 1.00 0.00 N ATOM 627 CA CYS A 42 -0.838 -1.969 1.297 1.00 0.00 C ATOM 628 C CYS A 42 -0.024 -0.676 1.191 1.00 0.00 C ATOM 629 O CYS A 42 1.154 -0.656 1.493 1.00 0.00 O ATOM 630 CB CYS A 42 -0.041 -3.014 2.079 1.00 0.00 C ATOM 631 SG CYS A 42 -0.720 -4.658 1.752 1.00 0.00 S ATOM 0 H CYS A 42 -0.413 -2.452 -0.744 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.770 -1.746 1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.009 -2.978 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.084 -2.796 3.146 1.00 0.00 H new ATOM 636 N PRO A 43 -0.652 0.400 0.788 1.00 0.00 N ATOM 637 CA PRO A 43 0.022 1.728 0.662 1.00 0.00 C ATOM 638 C PRO A 43 0.456 2.269 2.024 1.00 0.00 C ATOM 639 O PRO A 43 1.462 2.941 2.154 1.00 0.00 O ATOM 640 CB PRO A 43 -1.054 2.631 0.053 1.00 0.00 C ATOM 641 CG PRO A 43 -2.351 1.972 0.385 1.00 0.00 C ATOM 642 CD PRO A 43 -2.071 0.473 0.407 1.00 0.00 C ATOM 0 HA PRO A 43 0.929 1.670 0.060 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.006 3.637 0.469 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.925 2.726 -1.025 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.725 2.313 1.350 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.113 2.215 -0.356 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.707 -0.045 1.125 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.250 0.016 -0.566 1.00 0.00 H new ATOM 650 N VAL A 44 -0.302 1.981 3.042 1.00 0.00 N ATOM 651 CA VAL A 44 0.065 2.470 4.394 1.00 0.00 C ATOM 652 C VAL A 44 1.171 1.579 4.971 1.00 0.00 C ATOM 653 O VAL A 44 2.111 2.049 5.576 1.00 0.00 O ATOM 654 CB VAL A 44 -1.160 2.419 5.305 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.768 2.908 6.699 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.261 3.315 4.730 1.00 0.00 C ATOM 0 H VAL A 44 -1.158 1.429 2.995 1.00 0.00 H new ATOM 0 HA VAL A 44 0.422 3.498 4.327 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.530 1.396 5.370 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.638 2.874 7.355 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.015 2.267 7.103 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.401 3.933 6.635 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.136 3.279 5.380 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.899 4.341 4.666 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.534 2.963 3.735 1.00 0.00 H new ATOM 666 N THR A 45 1.050 0.289 4.788 1.00 0.00 N ATOM 667 CA THR A 45 2.074 -0.662 5.326 1.00 0.00 C ATOM 668 C THR A 45 3.459 -0.341 4.765 1.00 0.00 C ATOM 669 O THR A 45 4.454 -0.447 5.451 1.00 0.00 O ATOM 670 CB THR A 45 1.704 -2.085 4.906 1.00 0.00 C ATOM 671 OG1 THR A 45 0.381 -2.377 5.324 1.00 0.00 O ATOM 672 CG2 THR A 45 2.675 -3.082 5.541 1.00 0.00 C ATOM 0 H THR A 45 0.280 -0.151 4.285 1.00 0.00 H new ATOM 0 HA THR A 45 2.095 -0.569 6.412 1.00 0.00 H new ATOM 0 HB THR A 45 1.766 -2.165 3.821 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.405 -3.037 6.048 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.407 -4.094 5.238 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.690 -2.862 5.211 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.621 -3.001 6.627 1.00 0.00 H new ATOM 680 N CYS A 46 3.537 0.015 3.516 1.00 0.00 N ATOM 681 CA CYS A 46 4.866 0.301 2.914 1.00 0.00 C ATOM 682 C CYS A 46 5.256 1.763 3.144 1.00 0.00 C ATOM 683 O CYS A 46 6.338 2.184 2.790 1.00 0.00 O ATOM 684 CB CYS A 46 4.819 -0.007 1.420 1.00 0.00 C ATOM 685 SG CYS A 46 4.750 -1.801 1.173 1.00 0.00 S ATOM 0 H CYS A 46 2.741 0.120 2.887 1.00 0.00 H new ATOM 0 HA CYS A 46 5.618 -0.329 3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.948 0.467 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.699 0.405 0.925 1.00 0.00 H new ATOM 690 N GLY A 47 4.399 2.535 3.748 1.00 0.00 N ATOM 691 CA GLY A 47 4.750 3.959 4.014 1.00 0.00 C ATOM 692 C GLY A 47 4.596 4.804 2.745 1.00 0.00 C ATOM 693 O GLY A 47 5.364 5.716 2.507 1.00 0.00 O ATOM 0 H GLY A 47 3.475 2.245 4.068 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.108 4.356 4.800 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.776 4.024 4.377 1.00 0.00 H new ATOM 697 N PHE A 48 3.608 4.530 1.938 1.00 0.00 N ATOM 698 CA PHE A 48 3.408 5.345 0.707 1.00 0.00 C ATOM 699 C PHE A 48 2.197 6.239 0.924 1.00 0.00 C ATOM 700 O PHE A 48 1.948 7.171 0.185 1.00 0.00 O ATOM 701 CB PHE A 48 3.151 4.432 -0.490 1.00 0.00 C ATOM 702 CG PHE A 48 4.298 3.465 -0.671 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.582 3.775 -0.200 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.071 2.255 -1.333 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.633 2.870 -0.391 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.121 1.354 -1.526 1.00 0.00 C ATOM 707 CZ PHE A 48 6.402 1.662 -1.056 1.00 0.00 C ATOM 0 H PHE A 48 2.932 3.779 2.077 1.00 0.00 H new ATOM 0 HA PHE A 48 4.298 5.942 0.508 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.222 3.881 -0.342 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.026 5.031 -1.392 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.760 4.711 0.309 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.082 2.016 -1.696 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.622 3.105 -0.025 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.944 0.420 -2.038 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.214 0.966 -1.207 1.00 0.00 H new ATOM 717 N CYS A 49 1.447 5.960 1.947 1.00 0.00 N ATOM 718 CA CYS A 49 0.253 6.789 2.239 1.00 0.00 C ATOM 719 C CYS A 49 -0.033 6.745 3.741 1.00 0.00 C ATOM 720 O CYS A 49 0.621 6.043 4.487 1.00 0.00 O ATOM 721 CB CYS A 49 -0.944 6.246 1.461 1.00 0.00 C ATOM 722 SG CYS A 49 -2.153 7.567 1.211 1.00 0.00 S ATOM 0 H CYS A 49 1.610 5.190 2.596 1.00 0.00 H new ATOM 0 HA CYS A 49 0.434 7.821 1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.617 5.852 0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.400 5.420 2.006 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.170 7.104 0.547 1.00 0.00 H new