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 23 SER OG : rot 126:sc= -0.275 USER MOD Set 1.2: A 38 MET CE :methyl -124:sc= -0.595 (180deg=-5.91!) USER MOD Set 2.1: A 16 LYS NZ :NH3+ 171:sc= -8.01! (180deg=-0.693) USER MOD Set 2.2: A 17 ASN : amide:sc= -7.24! K(o=-15!,f=1.3) USER MOD Single : A 26 ASN : amide:sc= -5.92! C(o=-5.9!,f=-5.4!) USER MOD Single : A 31 ASN : amide:sc= -2.84! C(o=-2.8!,f=-6.3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -20:sc= -2.97! USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.738 2.876 3.151 1.00 0.00 N ATOM 176 CA ALA A 13 -5.801 1.836 4.213 1.00 0.00 C ATOM 177 C ALA A 13 -5.178 0.536 3.707 1.00 0.00 C ATOM 178 O ALA A 13 -5.223 0.231 2.532 1.00 0.00 O ATOM 179 CB ALA A 13 -7.263 1.595 4.582 1.00 0.00 C ATOM 0 HA ALA A 13 -5.248 2.174 5.089 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.321 0.834 5.360 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.704 2.522 4.948 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.809 1.256 3.702 1.00 0.00 H new ATOM 185 N ASP A 14 -4.607 -0.241 4.586 1.00 0.00 N ATOM 186 CA ASP A 14 -4.000 -1.528 4.152 1.00 0.00 C ATOM 187 C ASP A 14 -5.109 -2.505 3.769 1.00 0.00 C ATOM 188 O ASP A 14 -6.136 -2.578 4.417 1.00 0.00 O ATOM 189 CB ASP A 14 -3.176 -2.121 5.295 1.00 0.00 C ATOM 190 CG ASP A 14 -1.985 -1.211 5.594 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.486 -0.600 4.663 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.592 -1.141 6.748 1.00 0.00 O ATOM 0 H ASP A 14 -4.535 -0.040 5.583 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.352 -1.351 3.294 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.796 -2.230 6.185 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.826 -3.118 5.026 1.00 0.00 H new ATOM 197 N GLU A 15 -4.915 -3.256 2.723 1.00 0.00 N ATOM 198 CA GLU A 15 -5.963 -4.228 2.303 1.00 0.00 C ATOM 199 C GLU A 15 -6.192 -5.245 3.422 1.00 0.00 C ATOM 200 O GLU A 15 -5.265 -5.705 4.060 1.00 0.00 O ATOM 201 CB GLU A 15 -5.503 -4.958 1.042 1.00 0.00 C ATOM 202 CG GLU A 15 -6.194 -4.354 -0.184 1.00 0.00 C ATOM 203 CD GLU A 15 -6.110 -2.828 -0.132 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.295 -2.322 0.618 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.864 -2.190 -0.848 1.00 0.00 O ATOM 0 H GLU A 15 -4.078 -3.240 2.141 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.892 -3.695 2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.421 -4.878 0.938 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.738 -6.020 1.118 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.723 -4.722 -1.095 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.237 -4.668 -0.216 1.00 0.00 H new ATOM 212 N LYS A 16 -7.424 -5.594 3.667 1.00 0.00 N ATOM 213 CA LYS A 16 -7.724 -6.577 4.746 1.00 0.00 C ATOM 214 C LYS A 16 -7.580 -8.004 4.211 1.00 0.00 C ATOM 215 O LYS A 16 -7.326 -8.932 4.952 1.00 0.00 O ATOM 216 CB LYS A 16 -9.154 -6.350 5.236 1.00 0.00 C ATOM 217 CG LYS A 16 -10.143 -6.702 4.125 1.00 0.00 C ATOM 218 CD LYS A 16 -11.555 -6.337 4.582 1.00 0.00 C ATOM 219 CE LYS A 16 -12.582 -6.921 3.615 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.104 -6.746 2.214 1.00 0.00 N ATOM 0 H LYS A 16 -8.239 -5.240 3.165 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.024 -6.441 5.570 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.348 -6.963 6.116 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.285 -5.310 5.536 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.891 -6.162 3.212 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.086 -7.765 3.893 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.731 -6.719 5.588 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.662 -5.253 4.629 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.737 -7.979 3.828 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.544 -6.425 3.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.724 -7.275 1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.123 -5.737 1.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.131 -7.104 2.132 1.00 0.00 H new ATOM 234 N ASN A 17 -7.746 -8.188 2.930 1.00 0.00 N ATOM 235 CA ASN A 17 -7.625 -9.553 2.344 1.00 0.00 C ATOM 236 C ASN A 17 -6.183 -9.805 1.893 1.00 0.00 C ATOM 237 O ASN A 17 -5.861 -10.855 1.374 1.00 0.00 O ATOM 238 CB ASN A 17 -8.575 -9.659 1.150 1.00 0.00 C ATOM 239 CG ASN A 17 -10.005 -9.404 1.630 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.461 -10.018 2.573 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.734 -8.504 1.025 1.00 0.00 N ATOM 0 H ASN A 17 -7.961 -7.449 2.261 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.887 -10.301 3.092 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.300 -8.934 0.384 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.500 -10.647 0.696 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.684 -8.318 1.345 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.353 -7.987 0.233 1.00 0.00 H new ATOM 248 N PHE A 18 -5.310 -8.853 2.093 1.00 0.00 N ATOM 249 CA PHE A 18 -3.886 -9.044 1.681 1.00 0.00 C ATOM 250 C PHE A 18 -2.993 -9.080 2.924 1.00 0.00 C ATOM 251 O PHE A 18 -3.077 -8.225 3.786 1.00 0.00 O ATOM 252 CB PHE A 18 -3.451 -7.884 0.781 1.00 0.00 C ATOM 253 CG PHE A 18 -2.086 -8.179 0.206 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.971 -8.860 -1.013 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.935 -7.772 0.889 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.704 -9.130 -1.547 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.329 -8.040 0.355 1.00 0.00 C ATOM 258 CZ PHE A 18 0.446 -8.720 -0.863 1.00 0.00 C ATOM 0 H PHE A 18 -5.520 -7.952 2.523 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.793 -9.983 1.136 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.173 -7.742 -0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.424 -6.956 1.353 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.858 -9.177 -1.541 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.023 -7.250 1.830 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.615 -9.655 -2.487 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.216 -7.722 0.883 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.423 -8.928 -1.274 1.00 0.00 H new ATOM 268 N ASP A 19 -2.129 -10.053 3.020 1.00 0.00 N ATOM 269 CA ASP A 19 -1.223 -10.133 4.200 1.00 0.00 C ATOM 270 C ASP A 19 -0.061 -9.158 3.998 1.00 0.00 C ATOM 271 O ASP A 19 0.989 -9.518 3.499 1.00 0.00 O ATOM 272 CB ASP A 19 -0.687 -11.559 4.340 1.00 0.00 C ATOM 273 CG ASP A 19 -1.849 -12.516 4.625 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.927 -12.031 4.929 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.641 -13.714 4.534 1.00 0.00 O ATOM 0 H ASP A 19 -2.011 -10.796 2.332 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.769 -9.870 5.106 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.172 -11.857 3.426 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.044 -11.607 5.147 1.00 0.00 H new ATOM 280 N CYS A 20 -0.250 -7.921 4.367 1.00 0.00 N ATOM 281 CA CYS A 20 0.832 -6.911 4.186 1.00 0.00 C ATOM 282 C CYS A 20 1.973 -7.198 5.157 1.00 0.00 C ATOM 283 O CYS A 20 3.131 -6.994 4.852 1.00 0.00 O ATOM 284 CB CYS A 20 0.264 -5.522 4.466 1.00 0.00 C ATOM 285 SG CYS A 20 -1.289 -5.326 3.561 1.00 0.00 S ATOM 0 H CYS A 20 -1.109 -7.565 4.787 1.00 0.00 H new ATOM 0 HA CYS A 20 1.211 -6.959 3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.095 -5.393 5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.977 -4.756 4.161 1.00 0.00 H new ATOM 290 N ARG A 21 1.654 -7.673 6.324 1.00 0.00 N ATOM 291 CA ARG A 21 2.713 -7.980 7.320 1.00 0.00 C ATOM 292 C ARG A 21 3.677 -8.994 6.708 1.00 0.00 C ATOM 293 O ARG A 21 4.881 -8.884 6.827 1.00 0.00 O ATOM 294 CB ARG A 21 2.050 -8.578 8.561 1.00 0.00 C ATOM 295 CG ARG A 21 3.001 -8.509 9.761 1.00 0.00 C ATOM 296 CD ARG A 21 4.029 -9.640 9.685 1.00 0.00 C ATOM 297 NE ARG A 21 4.745 -9.746 10.987 1.00 0.00 N ATOM 298 CZ ARG A 21 5.574 -8.808 11.356 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.788 -7.781 10.580 1.00 0.00 N ATOM 300 NH2 ARG A 21 6.189 -8.895 12.505 1.00 0.00 N ATOM 0 H ARG A 21 0.701 -7.863 6.633 1.00 0.00 H new ATOM 0 HA ARG A 21 3.260 -7.079 7.596 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.131 -8.037 8.786 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.772 -9.614 8.369 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.510 -7.545 9.776 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.434 -8.585 10.689 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.533 -10.582 9.452 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.740 -9.447 8.881 1.00 0.00 H new ATOM 0 HE ARG A 21 4.587 -10.553 11.591 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.307 -7.710 9.683 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.436 -7.049 10.870 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.021 -9.696 13.114 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.837 -8.162 12.793 1.00 0.00 H new ATOM 314 N ARG A 22 3.146 -9.980 6.042 1.00 0.00 N ATOM 315 CA ARG A 22 4.013 -11.007 5.404 1.00 0.00 C ATOM 316 C ARG A 22 4.787 -10.373 4.252 1.00 0.00 C ATOM 317 O ARG A 22 5.981 -10.544 4.121 1.00 0.00 O ATOM 318 CB ARG A 22 3.131 -12.136 4.872 1.00 0.00 C ATOM 319 CG ARG A 22 3.780 -12.747 3.632 1.00 0.00 C ATOM 320 CD ARG A 22 3.082 -14.061 3.282 1.00 0.00 C ATOM 321 NE ARG A 22 3.588 -14.559 1.971 1.00 0.00 N ATOM 322 CZ ARG A 22 3.290 -13.924 0.868 1.00 0.00 C ATOM 323 NH1 ARG A 22 2.566 -12.840 0.912 1.00 0.00 N ATOM 324 NH2 ARG A 22 3.720 -14.373 -0.280 1.00 0.00 N ATOM 0 H ARG A 22 2.144 -10.119 5.912 1.00 0.00 H new ATOM 0 HA ARG A 22 4.719 -11.404 6.133 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.997 -12.899 5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.141 -11.753 4.626 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.712 -12.053 2.794 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.840 -12.924 3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.267 -14.802 4.060 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.003 -13.911 3.234 1.00 0.00 H new ATOM 0 HE ARG A 22 4.168 -15.397 1.935 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.231 -12.486 1.808 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.335 -12.346 0.050 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.288 -15.219 -0.316 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.488 -13.878 -1.141 1.00 0.00 H new ATOM 338 N SER A 23 4.112 -9.637 3.420 1.00 0.00 N ATOM 339 CA SER A 23 4.806 -8.984 2.281 1.00 0.00 C ATOM 340 C SER A 23 5.757 -7.913 2.825 1.00 0.00 C ATOM 341 O SER A 23 6.822 -7.682 2.289 1.00 0.00 O ATOM 342 CB SER A 23 3.765 -8.342 1.363 1.00 0.00 C ATOM 343 OG SER A 23 3.191 -7.219 2.018 1.00 0.00 O ATOM 0 H SER A 23 3.109 -9.459 3.479 1.00 0.00 H new ATOM 0 HA SER A 23 5.378 -9.720 1.716 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.230 -8.033 0.427 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.990 -9.066 1.111 1.00 0.00 H new ATOM 0 HG SER A 23 3.277 -6.428 1.446 1.00 0.00 H new ATOM 349 N LEU A 24 5.377 -7.258 3.890 1.00 0.00 N ATOM 350 CA LEU A 24 6.251 -6.197 4.475 1.00 0.00 C ATOM 351 C LEU A 24 7.536 -6.813 5.034 1.00 0.00 C ATOM 352 O LEU A 24 8.625 -6.340 4.774 1.00 0.00 O ATOM 353 CB LEU A 24 5.501 -5.499 5.612 1.00 0.00 C ATOM 354 CG LEU A 24 6.405 -4.438 6.251 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.541 -3.234 5.316 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.796 -3.984 7.580 1.00 0.00 C ATOM 0 H LEU A 24 4.497 -7.412 4.382 1.00 0.00 H new ATOM 0 HA LEU A 24 6.508 -5.481 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.592 -5.034 5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.195 -6.229 6.361 1.00 0.00 H new ATOM 0 HG LEU A 24 7.391 -4.868 6.426 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.185 -2.485 5.778 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.978 -3.555 4.371 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.557 -2.803 5.133 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.438 -3.230 8.035 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.808 -3.560 7.401 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.708 -4.839 8.251 1.00 0.00 H new ATOM 368 N ARG A 25 7.418 -7.855 5.810 1.00 0.00 N ATOM 369 CA ARG A 25 8.633 -8.490 6.394 1.00 0.00 C ATOM 370 C ARG A 25 9.426 -9.175 5.284 1.00 0.00 C ATOM 371 O ARG A 25 10.617 -9.393 5.396 1.00 0.00 O ATOM 372 CB ARG A 25 8.220 -9.519 7.449 1.00 0.00 C ATOM 373 CG ARG A 25 7.491 -10.681 6.776 1.00 0.00 C ATOM 374 CD ARG A 25 6.920 -11.615 7.844 1.00 0.00 C ATOM 375 NE ARG A 25 6.379 -12.839 7.193 1.00 0.00 N ATOM 376 CZ ARG A 25 5.569 -13.626 7.847 1.00 0.00 C ATOM 377 NH1 ARG A 25 5.261 -13.364 9.087 1.00 0.00 N ATOM 378 NH2 ARG A 25 5.077 -14.682 7.259 1.00 0.00 N ATOM 0 H ARG A 25 6.533 -8.294 6.065 1.00 0.00 H new ATOM 0 HA ARG A 25 9.253 -7.728 6.865 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.100 -9.886 7.977 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.573 -9.053 8.192 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.689 -10.302 6.143 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.177 -11.228 6.129 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.696 -11.884 8.560 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.133 -11.109 8.402 1.00 0.00 H new ATOM 0 HE ARG A 25 6.642 -13.063 6.233 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.653 -12.543 9.547 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.628 -13.980 9.596 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.326 -14.890 6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.444 -15.300 7.767 1.00 0.00 H new ATOM 392 N ASN A 26 8.770 -9.512 4.208 1.00 0.00 N ATOM 393 CA ASN A 26 9.472 -10.181 3.079 1.00 0.00 C ATOM 394 C ASN A 26 10.216 -9.135 2.254 1.00 0.00 C ATOM 395 O ASN A 26 10.883 -9.449 1.288 1.00 0.00 O ATOM 396 CB ASN A 26 8.440 -10.875 2.192 1.00 0.00 C ATOM 397 CG ASN A 26 7.803 -12.032 2.962 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.355 -12.509 3.932 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.653 -12.503 2.571 1.00 0.00 N ATOM 0 H ASN A 26 7.773 -9.352 4.062 1.00 0.00 H new ATOM 0 HA ASN A 26 10.180 -10.912 3.469 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.674 -10.164 1.883 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.916 -11.246 1.284 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.217 -13.272 3.080 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.188 -12.103 1.756 1.00 0.00 H new ATOM 406 N GLY A 27 10.106 -7.891 2.624 1.00 0.00 N ATOM 407 CA GLY A 27 10.800 -6.822 1.859 1.00 0.00 C ATOM 408 C GLY A 27 9.959 -6.466 0.634 1.00 0.00 C ATOM 409 O GLY A 27 10.459 -5.963 -0.351 1.00 0.00 O ATOM 0 H GLY A 27 9.564 -7.568 3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.944 -5.942 2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.790 -7.160 1.552 1.00 0.00 H new ATOM 413 N ASP A 28 8.681 -6.731 0.689 1.00 0.00 N ATOM 414 CA ASP A 28 7.802 -6.414 -0.470 1.00 0.00 C ATOM 415 C ASP A 28 7.834 -4.909 -0.741 1.00 0.00 C ATOM 416 O ASP A 28 7.842 -4.476 -1.875 1.00 0.00 O ATOM 417 CB ASP A 28 6.374 -6.857 -0.157 1.00 0.00 C ATOM 418 CG ASP A 28 5.501 -6.676 -1.399 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.580 -5.622 -2.001 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.773 -7.596 -1.727 1.00 0.00 O ATOM 0 H ASP A 28 8.209 -7.154 1.488 1.00 0.00 H new ATOM 0 HA ASP A 28 8.157 -6.942 -1.355 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.366 -7.901 0.157 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.973 -6.272 0.671 1.00 0.00 H new ATOM 425 N CYS A 29 7.861 -4.108 0.289 1.00 0.00 N ATOM 426 CA CYS A 29 7.906 -2.636 0.080 1.00 0.00 C ATOM 427 C CYS A 29 9.254 -2.273 -0.545 1.00 0.00 C ATOM 428 O CYS A 29 9.429 -1.211 -1.106 1.00 0.00 O ATOM 429 CB CYS A 29 7.767 -1.918 1.425 1.00 0.00 C ATOM 430 SG CYS A 29 6.370 -2.610 2.342 1.00 0.00 S ATOM 0 H CYS A 29 7.854 -4.410 1.263 1.00 0.00 H new ATOM 0 HA CYS A 29 7.090 -2.332 -0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.684 -2.027 2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.617 -0.850 1.265 1.00 0.00 H new ATOM 435 N ASP A 30 10.211 -3.152 -0.433 1.00 0.00 N ATOM 436 CA ASP A 30 11.560 -2.874 -1.001 1.00 0.00 C ATOM 437 C ASP A 30 11.690 -3.518 -2.380 1.00 0.00 C ATOM 438 O ASP A 30 12.728 -3.447 -3.008 1.00 0.00 O ATOM 439 CB ASP A 30 12.623 -3.462 -0.072 1.00 0.00 C ATOM 440 CG ASP A 30 12.609 -2.710 1.259 1.00 0.00 C ATOM 441 OD1 ASP A 30 12.060 -1.623 1.296 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.144 -3.238 2.220 1.00 0.00 O ATOM 0 H ASP A 30 10.116 -4.056 0.030 1.00 0.00 H new ATOM 0 HA ASP A 30 11.696 -1.797 -1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.430 -4.522 0.095 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.607 -3.387 -0.534 1.00 0.00 H new ATOM 447 N ASN A 31 10.659 -4.153 -2.856 1.00 0.00 N ATOM 448 CA ASN A 31 10.750 -4.803 -4.188 1.00 0.00 C ATOM 449 C ASN A 31 10.051 -3.937 -5.237 1.00 0.00 C ATOM 450 O ASN A 31 8.855 -3.734 -5.199 1.00 0.00 O ATOM 451 CB ASN A 31 10.085 -6.173 -4.110 1.00 0.00 C ATOM 452 CG ASN A 31 10.409 -6.977 -5.365 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.976 -6.460 -6.308 1.00 0.00 O ATOM 454 ND2 ASN A 31 10.071 -8.235 -5.412 1.00 0.00 N ATOM 0 H ASN A 31 9.761 -4.250 -2.382 1.00 0.00 H new ATOM 0 HA ASN A 31 11.795 -4.919 -4.475 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.433 -6.706 -3.225 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.006 -6.058 -4.009 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.282 -8.789 -6.242 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.595 -8.665 -4.619 1.00 0.00 H new ATOM 461 N ASP A 32 10.800 -3.425 -6.177 1.00 0.00 N ATOM 462 CA ASP A 32 10.193 -2.573 -7.238 1.00 0.00 C ATOM 463 C ASP A 32 9.087 -3.357 -7.935 1.00 0.00 C ATOM 464 O ASP A 32 8.088 -2.807 -8.359 1.00 0.00 O ATOM 465 CB ASP A 32 11.265 -2.192 -8.262 1.00 0.00 C ATOM 466 CG ASP A 32 12.279 -1.248 -7.616 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.011 -0.782 -6.523 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.305 -1.004 -8.228 1.00 0.00 O ATOM 0 H ASP A 32 11.808 -3.561 -6.255 1.00 0.00 H new ATOM 0 HA ASP A 32 9.780 -1.669 -6.791 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.768 -3.087 -8.627 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.804 -1.711 -9.125 1.00 0.00 H new ATOM 473 N ASP A 33 9.265 -4.638 -8.060 1.00 0.00 N ATOM 474 CA ASP A 33 8.242 -5.478 -8.730 1.00 0.00 C ATOM 475 C ASP A 33 6.972 -5.522 -7.881 1.00 0.00 C ATOM 476 O ASP A 33 5.896 -5.783 -8.378 1.00 0.00 O ATOM 477 CB ASP A 33 8.787 -6.895 -8.904 1.00 0.00 C ATOM 478 CG ASP A 33 7.837 -7.702 -9.791 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.934 -7.104 -10.354 1.00 0.00 O ATOM 480 OD2 ASP A 33 8.030 -8.902 -9.890 1.00 0.00 O ATOM 0 H ASP A 33 10.084 -5.144 -7.723 1.00 0.00 H new ATOM 0 HA ASP A 33 8.007 -5.052 -9.706 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.780 -6.862 -9.352 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.892 -7.377 -7.932 1.00 0.00 H new ATOM 485 N LYS A 34 7.088 -5.295 -6.600 1.00 0.00 N ATOM 486 CA LYS A 34 5.878 -5.350 -5.734 1.00 0.00 C ATOM 487 C LYS A 34 5.552 -3.956 -5.208 1.00 0.00 C ATOM 488 O LYS A 34 4.594 -3.765 -4.486 1.00 0.00 O ATOM 489 CB LYS A 34 6.141 -6.279 -4.553 1.00 0.00 C ATOM 490 CG LYS A 34 6.756 -7.587 -5.056 1.00 0.00 C ATOM 491 CD LYS A 34 6.716 -8.631 -3.939 1.00 0.00 C ATOM 492 CE LYS A 34 7.451 -9.895 -4.390 1.00 0.00 C ATOM 493 NZ LYS A 34 8.053 -10.566 -3.204 1.00 0.00 N ATOM 0 H LYS A 34 7.961 -5.076 -6.120 1.00 0.00 H new ATOM 0 HA LYS A 34 5.038 -5.723 -6.320 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.814 -5.799 -3.842 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.210 -6.483 -4.023 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.208 -7.948 -5.926 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.785 -7.419 -5.375 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.180 -8.231 -3.037 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.683 -8.869 -3.687 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.760 -10.571 -4.893 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.228 -9.640 -5.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.553 -11.426 -3.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.725 -9.919 -2.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.302 -10.822 -2.532 1.00 0.00 H new ATOM 507 N LEU A 35 6.333 -2.977 -5.561 1.00 0.00 N ATOM 508 CA LEU A 35 6.047 -1.601 -5.073 1.00 0.00 C ATOM 509 C LEU A 35 4.620 -1.211 -5.469 1.00 0.00 C ATOM 510 O LEU A 35 3.874 -0.671 -4.677 1.00 0.00 O ATOM 511 CB LEU A 35 7.041 -0.622 -5.702 1.00 0.00 C ATOM 512 CG LEU A 35 8.308 -0.534 -4.849 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.304 0.402 -5.530 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.960 0.027 -3.471 1.00 0.00 C ATOM 0 H LEU A 35 7.152 -3.068 -6.162 1.00 0.00 H new ATOM 0 HA LEU A 35 6.145 -1.568 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.295 -0.948 -6.711 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.585 0.364 -5.791 1.00 0.00 H new ATOM 0 HG LEU A 35 8.743 -1.528 -4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.210 0.470 -4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.553 0.013 -6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.861 1.393 -5.632 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.864 0.089 -2.865 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.528 1.022 -3.582 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.240 -0.629 -2.982 1.00 0.00 H new ATOM 526 N LEU A 36 4.234 -1.492 -6.685 1.00 0.00 N ATOM 527 CA LEU A 36 2.850 -1.151 -7.128 1.00 0.00 C ATOM 528 C LEU A 36 1.851 -1.987 -6.336 1.00 0.00 C ATOM 529 O LEU A 36 0.796 -1.521 -5.953 1.00 0.00 O ATOM 530 CB LEU A 36 2.696 -1.456 -8.622 1.00 0.00 C ATOM 531 CG LEU A 36 1.307 -1.012 -9.100 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.420 -0.407 -10.501 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.367 -2.221 -9.148 1.00 0.00 C ATOM 0 H LEU A 36 4.817 -1.943 -7.391 1.00 0.00 H new ATOM 0 HA LEU A 36 2.664 -0.091 -6.956 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.469 -0.939 -9.190 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.829 -2.523 -8.801 1.00 0.00 H new ATOM 0 HG LEU A 36 0.909 -0.269 -8.409 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.434 -0.091 -10.842 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.087 0.455 -10.473 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.820 -1.153 -11.188 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.618 -1.902 -9.488 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.766 -2.965 -9.838 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.284 -2.657 -8.153 1.00 0.00 H new ATOM 545 N GLU A 37 2.179 -3.223 -6.087 1.00 0.00 N ATOM 546 CA GLU A 37 1.254 -4.098 -5.324 1.00 0.00 C ATOM 547 C GLU A 37 1.038 -3.509 -3.937 1.00 0.00 C ATOM 548 O GLU A 37 -0.054 -3.516 -3.408 1.00 0.00 O ATOM 549 CB GLU A 37 1.879 -5.485 -5.195 1.00 0.00 C ATOM 550 CG GLU A 37 2.106 -6.063 -6.590 1.00 0.00 C ATOM 551 CD GLU A 37 2.618 -7.499 -6.466 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.985 -7.881 -5.367 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.634 -8.191 -7.471 1.00 0.00 O ATOM 0 H GLU A 37 3.051 -3.664 -6.381 1.00 0.00 H new ATOM 0 HA GLU A 37 0.297 -4.171 -5.841 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.824 -5.423 -4.656 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.225 -6.140 -4.619 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.177 -6.044 -7.159 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.827 -5.454 -7.136 1.00 0.00 H new ATOM 560 N MET A 38 2.075 -2.993 -3.348 1.00 0.00 N ATOM 561 CA MET A 38 1.946 -2.393 -1.995 1.00 0.00 C ATOM 562 C MET A 38 1.173 -1.079 -2.085 1.00 0.00 C ATOM 563 O MET A 38 0.256 -0.833 -1.328 1.00 0.00 O ATOM 564 CB MET A 38 3.344 -2.129 -1.453 1.00 0.00 C ATOM 565 CG MET A 38 4.036 -3.465 -1.184 1.00 0.00 C ATOM 566 SD MET A 38 3.162 -4.348 0.133 1.00 0.00 S ATOM 567 CE MET A 38 2.316 -5.554 -0.918 1.00 0.00 C ATOM 0 H MET A 38 3.013 -2.961 -3.748 1.00 0.00 H new ATOM 0 HA MET A 38 1.408 -3.072 -1.333 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.921 -1.544 -2.169 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.287 -1.543 -0.535 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.051 -4.068 -2.092 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.074 -3.297 -0.896 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.241 -5.497 -0.745 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.527 -5.336 -1.965 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.669 -6.557 -0.678 1.00 0.00 H new ATOM 577 N GLY A 39 1.522 -0.236 -3.016 1.00 0.00 N ATOM 578 CA GLY A 39 0.789 1.050 -3.155 1.00 0.00 C ATOM 579 C GLY A 39 -0.695 0.741 -3.320 1.00 0.00 C ATOM 580 O GLY A 39 -1.554 1.524 -2.968 1.00 0.00 O ATOM 0 H GLY A 39 2.280 -0.382 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.951 1.676 -2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.159 1.606 -4.016 1.00 0.00 H new ATOM 584 N TYR A 40 -0.992 -0.402 -3.872 1.00 0.00 N ATOM 585 CA TYR A 40 -2.410 -0.796 -4.093 1.00 0.00 C ATOM 586 C TYR A 40 -2.923 -1.662 -2.934 1.00 0.00 C ATOM 587 O TYR A 40 -3.928 -1.358 -2.322 1.00 0.00 O ATOM 588 CB TYR A 40 -2.489 -1.595 -5.392 1.00 0.00 C ATOM 589 CG TYR A 40 -3.880 -2.145 -5.565 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.213 -3.383 -5.004 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.834 -1.424 -6.290 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.502 -3.902 -5.165 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.124 -1.941 -6.453 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.458 -3.180 -5.890 1.00 0.00 C ATOM 595 OH TYR A 40 -7.730 -3.691 -6.049 1.00 0.00 O ATOM 0 H TYR A 40 -0.304 -1.088 -4.183 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.028 0.100 -4.151 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.231 -0.958 -6.238 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.765 -2.410 -5.374 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.474 -3.939 -4.446 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.575 -0.469 -6.724 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.759 -4.857 -4.731 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.862 -1.385 -7.013 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.270 -3.066 -6.576 1.00 0.00 H new ATOM 605 N TYR A 41 -2.259 -2.751 -2.649 1.00 0.00 N ATOM 606 CA TYR A 41 -2.726 -3.650 -1.554 1.00 0.00 C ATOM 607 C TYR A 41 -2.386 -3.059 -0.184 1.00 0.00 C ATOM 608 O TYR A 41 -3.190 -3.086 0.723 1.00 0.00 O ATOM 609 CB TYR A 41 -2.059 -5.022 -1.696 1.00 0.00 C ATOM 610 CG TYR A 41 -2.650 -5.763 -2.876 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.909 -6.364 -2.762 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.940 -5.857 -4.084 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.461 -7.053 -3.848 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.494 -6.548 -5.169 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.754 -7.146 -5.051 1.00 0.00 C ATOM 616 OH TYR A 41 -4.299 -7.829 -6.122 1.00 0.00 O ATOM 0 H TYR A 41 -1.412 -3.057 -3.128 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.808 -3.754 -1.630 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.984 -4.901 -1.833 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.201 -5.601 -0.784 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.456 -6.296 -1.833 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.967 -5.397 -4.176 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.434 -7.513 -3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.948 -6.620 -6.098 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.679 -7.797 -6.880 1.00 0.00 H new ATOM 626 N CYS A 42 -1.202 -2.544 -0.008 1.00 0.00 N ATOM 627 CA CYS A 42 -0.855 -1.987 1.328 1.00 0.00 C ATOM 628 C CYS A 42 -0.044 -0.701 1.190 1.00 0.00 C ATOM 629 O CYS A 42 1.140 -0.676 1.467 1.00 0.00 O ATOM 630 CB CYS A 42 -0.046 -3.018 2.102 1.00 0.00 C ATOM 631 SG CYS A 42 -0.695 -4.667 1.750 1.00 0.00 S ATOM 0 H CYS A 42 -0.471 -2.485 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.777 -1.754 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.005 -2.960 1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.101 -2.813 3.171 1.00 0.00 H new ATOM 636 N PRO A 43 -0.681 0.364 0.791 1.00 0.00 N ATOM 637 CA PRO A 43 -0.010 1.685 0.640 1.00 0.00 C ATOM 638 C PRO A 43 0.432 2.245 1.994 1.00 0.00 C ATOM 639 O PRO A 43 1.439 2.919 2.107 1.00 0.00 O ATOM 640 CB PRO A 43 -1.085 2.579 0.018 1.00 0.00 C ATOM 641 CG PRO A 43 -2.385 1.931 0.363 1.00 0.00 C ATOM 642 CD PRO A 43 -2.109 0.432 0.439 1.00 0.00 C ATOM 0 HA PRO A 43 0.894 1.619 0.034 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.033 3.592 0.416 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.957 2.654 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.766 2.305 1.313 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.141 2.150 -0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.731 -0.053 1.191 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.312 -0.062 -0.511 1.00 0.00 H new ATOM 650 N VAL A 44 -0.324 1.972 3.022 1.00 0.00 N ATOM 651 CA VAL A 44 0.038 2.479 4.373 1.00 0.00 C ATOM 652 C VAL A 44 1.116 1.579 4.985 1.00 0.00 C ATOM 653 O VAL A 44 2.065 2.046 5.581 1.00 0.00 O ATOM 654 CB VAL A 44 -1.205 2.468 5.266 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.833 2.944 6.670 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.267 3.400 4.679 1.00 0.00 C ATOM 0 H VAL A 44 -1.179 1.418 2.983 1.00 0.00 H new ATOM 0 HA VAL A 44 0.421 3.496 4.292 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.600 1.454 5.319 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.720 2.935 7.304 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.079 2.279 7.092 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.435 3.957 6.617 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.151 3.391 5.316 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.871 4.414 4.623 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.537 3.060 3.679 1.00 0.00 H new ATOM 666 N THR A 45 0.968 0.287 4.851 1.00 0.00 N ATOM 667 CA THR A 45 1.970 -0.656 5.433 1.00 0.00 C ATOM 668 C THR A 45 3.365 -0.373 4.872 1.00 0.00 C ATOM 669 O THR A 45 4.352 -0.467 5.575 1.00 0.00 O ATOM 670 CB THR A 45 1.585 -2.097 5.091 1.00 0.00 C ATOM 671 OG1 THR A 45 0.260 -2.356 5.533 1.00 0.00 O ATOM 672 CG2 THR A 45 2.554 -3.058 5.776 1.00 0.00 C ATOM 0 H THR A 45 0.192 -0.158 4.361 1.00 0.00 H new ATOM 0 HA THR A 45 1.982 -0.518 6.514 1.00 0.00 H new ATOM 0 HB THR A 45 1.636 -2.240 4.012 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.008 -1.698 6.214 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.281 -4.085 5.533 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.568 -2.861 5.429 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.506 -2.915 6.856 1.00 0.00 H new ATOM 680 N CYS A 46 3.465 -0.056 3.611 1.00 0.00 N ATOM 681 CA CYS A 46 4.810 0.200 3.021 1.00 0.00 C ATOM 682 C CYS A 46 5.217 1.667 3.217 1.00 0.00 C ATOM 683 O CYS A 46 6.349 2.038 2.982 1.00 0.00 O ATOM 684 CB CYS A 46 4.792 -0.150 1.535 1.00 0.00 C ATOM 685 SG CYS A 46 4.740 -1.951 1.348 1.00 0.00 S ATOM 0 H CYS A 46 2.680 0.037 2.967 1.00 0.00 H new ATOM 0 HA CYS A 46 5.543 -0.427 3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.926 0.303 1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.677 0.253 1.043 1.00 0.00 H new ATOM 690 N GLY A 47 4.321 2.495 3.678 1.00 0.00 N ATOM 691 CA GLY A 47 4.687 3.921 3.925 1.00 0.00 C ATOM 692 C GLY A 47 4.559 4.783 2.661 1.00 0.00 C ATOM 693 O GLY A 47 5.309 5.720 2.476 1.00 0.00 O ATOM 0 H GLY A 47 3.355 2.249 3.894 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.045 4.328 4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.711 3.972 4.295 1.00 0.00 H new ATOM 697 N PHE A 48 3.608 4.518 1.811 1.00 0.00 N ATOM 698 CA PHE A 48 3.451 5.382 0.605 1.00 0.00 C ATOM 699 C PHE A 48 2.272 6.311 0.856 1.00 0.00 C ATOM 700 O PHE A 48 2.076 7.297 0.174 1.00 0.00 O ATOM 701 CB PHE A 48 3.164 4.533 -0.628 1.00 0.00 C ATOM 702 CG PHE A 48 4.251 3.509 -0.805 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.590 3.907 -0.905 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.917 2.155 -0.872 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.593 2.946 -1.073 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.917 1.196 -1.041 1.00 0.00 C ATOM 707 CZ PHE A 48 6.256 1.588 -1.140 1.00 0.00 C ATOM 0 H PHE A 48 2.940 3.752 1.895 1.00 0.00 H new ATOM 0 HA PHE A 48 4.368 5.944 0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.199 4.038 -0.523 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.102 5.168 -1.512 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.848 4.954 -0.853 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.884 1.849 -0.793 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.626 3.251 -1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.656 0.149 -1.095 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.029 0.845 -1.268 1.00 0.00 H new ATOM 717 N CYS A 49 1.491 5.991 1.846 1.00 0.00 N ATOM 718 CA CYS A 49 0.318 6.834 2.184 1.00 0.00 C ATOM 719 C CYS A 49 0.045 6.734 3.686 1.00 0.00 C ATOM 720 O CYS A 49 0.699 5.994 4.396 1.00 0.00 O ATOM 721 CB CYS A 49 -0.905 6.348 1.406 1.00 0.00 C ATOM 722 SG CYS A 49 -2.083 7.714 1.236 1.00 0.00 S ATOM 0 H CYS A 49 1.618 5.172 2.441 1.00 0.00 H new ATOM 0 HA CYS A 49 0.523 7.871 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.605 5.986 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.372 5.511 1.925 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.125 7.308 0.573 1.00 0.00 H new