USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=6 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 129:sc= -0.245 USER MOD Set 1.2: A 38 MET CE :methyl -126:sc= -0.608 (180deg=-5.73!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.63! K(o=-1.6!,f=-0.3) USER MOD Single : A 26 ASN : amide:sc= -4.26! C(o=-4.3!,f=-3.9!) USER MOD Single : A 31 ASN : amide:sc= -1.67 K(o=-1.7,f=-7.7!) 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 -30:sc= -2.6! USER MOD Single : A 49 CYS SG : rot 180:sc= -0.0712 USER MOD ----------------------------------------------------------------- ATOM 175 N ALA A 13 -5.912 2.492 3.032 1.00 0.00 N ATOM 176 CA ALA A 13 -5.940 1.482 4.126 1.00 0.00 C ATOM 177 C ALA A 13 -5.305 0.175 3.644 1.00 0.00 C ATOM 178 O ALA A 13 -5.333 -0.146 2.472 1.00 0.00 O ATOM 179 CB ALA A 13 -7.394 1.246 4.541 1.00 0.00 C ATOM 0 HA ALA A 13 -5.372 1.845 4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.428 0.508 5.342 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.829 2.182 4.891 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.962 0.880 3.686 1.00 0.00 H new ATOM 185 N ASP A 14 -4.733 -0.585 4.541 1.00 0.00 N ATOM 186 CA ASP A 14 -4.101 -1.874 4.135 1.00 0.00 C ATOM 187 C ASP A 14 -5.193 -2.859 3.716 1.00 0.00 C ATOM 188 O ASP A 14 -6.233 -2.948 4.338 1.00 0.00 O ATOM 189 CB ASP A 14 -3.308 -2.455 5.311 1.00 0.00 C ATOM 190 CG ASP A 14 -2.128 -1.537 5.634 1.00 0.00 C ATOM 191 OD1 ASP A 14 -1.687 -0.837 4.738 1.00 0.00 O ATOM 192 OD2 ASP A 14 -1.680 -1.557 6.769 1.00 0.00 O ATOM 0 H ASP A 14 -4.676 -0.369 5.536 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.423 -1.700 3.299 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.953 -2.556 6.184 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.948 -3.454 5.063 1.00 0.00 H new ATOM 197 N GLU A 15 -4.969 -3.596 2.666 1.00 0.00 N ATOM 198 CA GLU A 15 -5.998 -4.570 2.211 1.00 0.00 C ATOM 199 C GLU A 15 -6.230 -5.617 3.306 1.00 0.00 C ATOM 200 O GLU A 15 -5.303 -6.086 3.935 1.00 0.00 O ATOM 201 CB GLU A 15 -5.509 -5.256 0.934 1.00 0.00 C ATOM 202 CG GLU A 15 -6.206 -4.641 -0.284 1.00 0.00 C ATOM 203 CD GLU A 15 -6.181 -3.112 -0.193 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.344 -2.592 0.527 1.00 0.00 O ATOM 205 OE2 GLU A 15 -6.999 -2.489 -0.851 1.00 0.00 O ATOM 0 H GLU A 15 -4.119 -3.566 2.103 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.935 -4.050 2.009 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.429 -5.145 0.841 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.716 -6.325 0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.710 -4.966 -1.198 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.236 -4.992 -0.338 1.00 0.00 H new ATOM 212 N LYS A 16 -7.459 -5.982 3.541 1.00 0.00 N ATOM 213 CA LYS A 16 -7.746 -6.995 4.597 1.00 0.00 C ATOM 214 C LYS A 16 -7.534 -8.400 4.032 1.00 0.00 C ATOM 215 O LYS A 16 -7.196 -9.325 4.745 1.00 0.00 O ATOM 216 CB LYS A 16 -9.195 -6.845 5.062 1.00 0.00 C ATOM 217 CG LYS A 16 -10.133 -7.252 3.923 1.00 0.00 C ATOM 218 CD LYS A 16 -11.578 -6.962 4.324 1.00 0.00 C ATOM 219 CE LYS A 16 -12.526 -7.574 3.292 1.00 0.00 C ATOM 220 NZ LYS A 16 -13.280 -6.489 2.602 1.00 0.00 N ATOM 0 H LYS A 16 -8.277 -5.624 3.049 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.074 -6.841 5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.375 -7.468 5.938 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.390 -5.814 5.359 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.879 -6.704 3.016 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.012 -8.312 3.700 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.783 -7.375 5.312 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.740 -5.886 4.389 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.961 -8.157 2.565 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.219 -8.259 3.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.924 -6.906 1.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.831 -5.950 3.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.612 -5.852 2.123 1.00 0.00 H new ATOM 234 N ASN A 17 -7.736 -8.567 2.755 1.00 0.00 N ATOM 235 CA ASN A 17 -7.554 -9.908 2.135 1.00 0.00 C ATOM 236 C ASN A 17 -6.089 -10.097 1.742 1.00 0.00 C ATOM 237 O ASN A 17 -5.701 -11.133 1.241 1.00 0.00 O ATOM 238 CB ASN A 17 -8.434 -10.000 0.887 1.00 0.00 C ATOM 239 CG ASN A 17 -9.898 -9.822 1.291 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.393 -10.524 2.150 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.616 -8.897 0.714 1.00 0.00 N ATOM 0 H ASN A 17 -8.021 -7.829 2.111 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.837 -10.685 2.846 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.147 -9.233 0.167 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.294 -10.964 0.398 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.591 -8.765 0.985 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.202 -8.306 -0.007 1.00 0.00 H new ATOM 248 N PHE A 18 -5.273 -9.104 1.961 1.00 0.00 N ATOM 249 CA PHE A 18 -3.836 -9.229 1.592 1.00 0.00 C ATOM 250 C PHE A 18 -2.971 -9.223 2.854 1.00 0.00 C ATOM 251 O PHE A 18 -3.098 -8.362 3.702 1.00 0.00 O ATOM 252 CB PHE A 18 -3.442 -8.052 0.698 1.00 0.00 C ATOM 253 CG PHE A 18 -2.063 -8.291 0.134 1.00 0.00 C ATOM 254 CD1 PHE A 18 -0.933 -7.889 0.855 1.00 0.00 C ATOM 255 CD2 PHE A 18 -1.915 -8.908 -1.112 1.00 0.00 C ATOM 256 CE1 PHE A 18 0.346 -8.103 0.328 1.00 0.00 C ATOM 257 CE2 PHE A 18 -0.638 -9.126 -1.640 1.00 0.00 C ATOM 258 CZ PHE A 18 0.494 -8.724 -0.920 1.00 0.00 C ATOM 0 H PHE A 18 -5.539 -8.212 2.379 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.680 -10.166 1.058 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.163 -7.938 -0.111 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.457 -7.125 1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.048 -7.414 1.818 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.788 -9.217 -1.668 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.218 -7.790 0.883 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.525 -9.604 -2.602 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.480 -8.892 -1.326 1.00 0.00 H new ATOM 268 N ASP A 19 -2.084 -10.175 2.981 1.00 0.00 N ATOM 269 CA ASP A 19 -1.206 -10.217 4.185 1.00 0.00 C ATOM 270 C ASP A 19 -0.056 -9.226 4.000 1.00 0.00 C ATOM 271 O ASP A 19 1.022 -9.579 3.562 1.00 0.00 O ATOM 272 CB ASP A 19 -0.648 -11.631 4.366 1.00 0.00 C ATOM 273 CG ASP A 19 -1.794 -12.607 4.645 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.860 -12.149 5.021 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.584 -13.798 4.481 1.00 0.00 O ATOM 0 H ASP A 19 -1.931 -10.923 2.304 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.782 -9.947 5.070 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.108 -11.936 3.470 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.065 -11.648 5.190 1.00 0.00 H new ATOM 280 N CYS A 20 -0.286 -7.985 4.332 1.00 0.00 N ATOM 281 CA CYS A 20 0.774 -6.951 4.183 1.00 0.00 C ATOM 282 C CYS A 20 1.897 -7.235 5.175 1.00 0.00 C ATOM 283 O CYS A 20 3.059 -7.025 4.898 1.00 0.00 O ATOM 284 CB CYS A 20 0.164 -5.586 4.485 1.00 0.00 C ATOM 285 SG CYS A 20 -1.373 -5.407 3.547 1.00 0.00 S ATOM 0 H CYS A 20 -1.172 -7.641 4.703 1.00 0.00 H new ATOM 0 HA CYS A 20 1.175 -6.966 3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.033 -5.490 5.553 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.863 -4.794 4.217 1.00 0.00 H new ATOM 290 N ARG A 21 1.551 -7.712 6.334 1.00 0.00 N ATOM 291 CA ARG A 21 2.587 -8.015 7.351 1.00 0.00 C ATOM 292 C ARG A 21 3.581 -9.001 6.750 1.00 0.00 C ATOM 293 O ARG A 21 4.779 -8.876 6.907 1.00 0.00 O ATOM 294 CB ARG A 21 1.907 -8.647 8.564 1.00 0.00 C ATOM 295 CG ARG A 21 2.823 -8.564 9.786 1.00 0.00 C ATOM 296 CD ARG A 21 3.887 -9.660 9.717 1.00 0.00 C ATOM 297 NE ARG A 21 4.549 -9.782 11.045 1.00 0.00 N ATOM 298 CZ ARG A 21 4.983 -10.941 11.453 1.00 0.00 C ATOM 299 NH1 ARG A 21 4.842 -11.994 10.697 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.557 -11.047 12.619 1.00 0.00 N ATOM 0 H ARG A 21 0.591 -7.905 6.621 1.00 0.00 H new ATOM 0 HA ARG A 21 3.108 -7.107 7.654 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.967 -8.136 8.770 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.664 -9.688 8.352 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.300 -7.585 9.827 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.237 -8.672 10.698 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.431 -10.609 9.436 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.624 -9.421 8.950 1.00 0.00 H new ATOM 0 HE ARG A 21 4.663 -8.958 11.636 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.392 -11.911 9.786 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.182 -12.901 11.017 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.666 -10.223 13.211 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.897 -11.954 12.939 1.00 0.00 H new ATOM 314 N ARG A 22 3.086 -9.976 6.045 1.00 0.00 N ATOM 315 CA ARG A 22 3.986 -10.973 5.415 1.00 0.00 C ATOM 316 C ARG A 22 4.771 -10.313 4.282 1.00 0.00 C ATOM 317 O ARG A 22 5.972 -10.461 4.169 1.00 0.00 O ATOM 318 CB ARG A 22 3.139 -12.116 4.860 1.00 0.00 C ATOM 319 CG ARG A 22 3.806 -12.690 3.614 1.00 0.00 C ATOM 320 CD ARG A 22 3.091 -13.970 3.191 1.00 0.00 C ATOM 321 NE ARG A 22 3.813 -14.573 2.036 1.00 0.00 N ATOM 322 CZ ARG A 22 3.157 -15.244 1.131 1.00 0.00 C ATOM 323 NH1 ARG A 22 1.871 -15.429 1.262 1.00 0.00 N ATOM 324 NH2 ARG A 22 3.785 -15.740 0.101 1.00 0.00 N ATOM 0 H ARG A 22 2.091 -10.125 5.878 1.00 0.00 H new ATOM 0 HA ARG A 22 4.689 -11.359 6.153 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.023 -12.895 5.614 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.139 -11.756 4.616 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.775 -11.961 2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.857 -12.899 3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.057 -14.674 4.022 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.059 -13.751 2.917 1.00 0.00 H new ATOM 0 HE ARG A 22 4.823 -14.461 1.953 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.381 -15.049 2.072 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.357 -15.954 0.555 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.791 -15.603 0.003 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.270 -16.265 -0.606 1.00 0.00 H new ATOM 338 N SER A 23 4.101 -9.583 3.441 1.00 0.00 N ATOM 339 CA SER A 23 4.803 -8.912 2.318 1.00 0.00 C ATOM 340 C SER A 23 5.746 -7.843 2.873 1.00 0.00 C ATOM 341 O SER A 23 6.806 -7.594 2.334 1.00 0.00 O ATOM 342 CB SER A 23 3.771 -8.267 1.396 1.00 0.00 C ATOM 343 OG SER A 23 3.178 -7.156 2.059 1.00 0.00 O ATOM 0 H SER A 23 3.095 -9.422 3.483 1.00 0.00 H new ATOM 0 HA SER A 23 5.384 -9.643 1.755 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.246 -7.942 0.470 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.006 -8.993 1.123 1.00 0.00 H new ATOM 0 HG SER A 23 3.222 -6.367 1.479 1.00 0.00 H new ATOM 349 N LEU A 24 5.364 -7.199 3.943 1.00 0.00 N ATOM 350 CA LEU A 24 6.239 -6.142 4.521 1.00 0.00 C ATOM 351 C LEU A 24 7.515 -6.758 5.094 1.00 0.00 C ATOM 352 O LEU A 24 8.607 -6.289 4.842 1.00 0.00 O ATOM 353 CB LEU A 24 5.492 -5.423 5.641 1.00 0.00 C ATOM 354 CG LEU A 24 6.400 -4.351 6.244 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.576 -3.209 5.244 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.768 -3.817 7.528 1.00 0.00 C ATOM 0 H LEU A 24 4.487 -7.359 4.439 1.00 0.00 H new ATOM 0 HA LEU A 24 6.504 -5.439 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.581 -4.968 5.253 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.191 -6.135 6.409 1.00 0.00 H new ATOM 0 HG LEU A 24 7.375 -4.783 6.471 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.223 -2.445 5.674 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.027 -3.593 4.329 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.604 -2.773 5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.413 -3.052 7.960 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.794 -3.384 7.301 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.645 -4.633 8.240 1.00 0.00 H new ATOM 368 N ARG A 25 7.389 -7.796 5.869 1.00 0.00 N ATOM 369 CA ARG A 25 8.601 -8.427 6.458 1.00 0.00 C ATOM 370 C ARG A 25 9.408 -9.088 5.344 1.00 0.00 C ATOM 371 O ARG A 25 10.598 -9.300 5.465 1.00 0.00 O ATOM 372 CB ARG A 25 8.189 -9.468 7.497 1.00 0.00 C ATOM 373 CG ARG A 25 7.443 -10.607 6.810 1.00 0.00 C ATOM 374 CD ARG A 25 6.893 -11.564 7.869 1.00 0.00 C ATOM 375 NE ARG A 25 6.281 -12.746 7.200 1.00 0.00 N ATOM 376 CZ ARG A 25 5.738 -13.693 7.911 1.00 0.00 C ATOM 377 NH1 ARG A 25 5.723 -13.610 9.213 1.00 0.00 N ATOM 378 NH2 ARG A 25 5.209 -14.728 7.319 1.00 0.00 N ATOM 0 H ARG A 25 6.503 -8.234 6.120 1.00 0.00 H new ATOM 0 HA ARG A 25 9.211 -7.668 6.948 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.070 -9.854 8.010 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.554 -9.009 8.255 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.628 -10.210 6.204 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.112 -11.140 6.135 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.693 -11.884 8.536 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.150 -11.055 8.484 1.00 0.00 H new ATOM 0 HE ARG A 25 6.287 -12.814 6.182 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.137 -12.802 9.677 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.297 -14.353 9.767 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.221 -14.795 6.301 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.783 -15.471 7.874 1.00 0.00 H new ATOM 392 N ASN A 26 8.767 -9.408 4.253 1.00 0.00 N ATOM 393 CA ASN A 26 9.492 -10.050 3.121 1.00 0.00 C ATOM 394 C ASN A 26 10.220 -8.976 2.314 1.00 0.00 C ATOM 395 O ASN A 26 10.886 -9.263 1.340 1.00 0.00 O ATOM 396 CB ASN A 26 8.490 -10.758 2.212 1.00 0.00 C ATOM 397 CG ASN A 26 7.911 -11.976 2.928 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.546 -12.542 3.796 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.725 -12.407 2.599 1.00 0.00 N ATOM 0 H ASN A 26 7.771 -9.252 4.097 1.00 0.00 H new ATOM 0 HA ASN A 26 10.209 -10.771 3.512 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.689 -10.073 1.936 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.979 -11.067 1.288 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.329 -13.220 3.070 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.193 -11.931 1.870 1.00 0.00 H new ATOM 406 N GLY A 27 10.091 -7.742 2.707 1.00 0.00 N ATOM 407 CA GLY A 27 10.767 -6.647 1.956 1.00 0.00 C ATOM 408 C GLY A 27 9.951 -6.323 0.706 1.00 0.00 C ATOM 409 O GLY A 27 10.461 -5.800 -0.263 1.00 0.00 O ATOM 0 H GLY A 27 9.547 -7.442 3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.860 -5.761 2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.777 -6.949 1.678 1.00 0.00 H new ATOM 413 N ASP A 28 8.682 -6.634 0.722 1.00 0.00 N ATOM 414 CA ASP A 28 7.833 -6.348 -0.463 1.00 0.00 C ATOM 415 C ASP A 28 7.839 -4.846 -0.747 1.00 0.00 C ATOM 416 O ASP A 28 7.904 -4.421 -1.883 1.00 0.00 O ATOM 417 CB ASP A 28 6.404 -6.820 -0.187 1.00 0.00 C ATOM 418 CG ASP A 28 5.542 -6.595 -1.428 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.613 -5.513 -1.983 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.820 -7.506 -1.800 1.00 0.00 O ATOM 0 H ASP A 28 8.200 -7.074 1.506 1.00 0.00 H new ATOM 0 HA ASP A 28 8.226 -6.876 -1.332 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.405 -7.876 0.081 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.988 -6.276 0.661 1.00 0.00 H new ATOM 425 N CYS A 29 7.787 -4.039 0.277 1.00 0.00 N ATOM 426 CA CYS A 29 7.807 -2.566 0.058 1.00 0.00 C ATOM 427 C CYS A 29 9.152 -2.188 -0.558 1.00 0.00 C ATOM 428 O CYS A 29 9.306 -1.138 -1.147 1.00 0.00 O ATOM 429 CB CYS A 29 7.649 -1.844 1.397 1.00 0.00 C ATOM 430 SG CYS A 29 6.243 -2.529 2.306 1.00 0.00 S ATOM 0 H CYS A 29 7.732 -4.335 1.252 1.00 0.00 H new ATOM 0 HA CYS A 29 6.990 -2.278 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.560 -1.949 1.986 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.500 -0.777 1.229 1.00 0.00 H new ATOM 435 N ASP A 30 10.135 -3.038 -0.413 1.00 0.00 N ATOM 436 CA ASP A 30 11.477 -2.733 -0.977 1.00 0.00 C ATOM 437 C ASP A 30 11.632 -3.392 -2.347 1.00 0.00 C ATOM 438 O ASP A 30 12.631 -3.219 -3.016 1.00 0.00 O ATOM 439 CB ASP A 30 12.552 -3.266 -0.032 1.00 0.00 C ATOM 440 CG ASP A 30 12.532 -2.460 1.268 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.920 -1.405 1.276 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.130 -2.911 2.232 1.00 0.00 O ATOM 0 H ASP A 30 10.063 -3.932 0.073 1.00 0.00 H new ATOM 0 HA ASP A 30 11.583 -1.654 -1.088 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.376 -4.321 0.179 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.533 -3.194 -0.502 1.00 0.00 H new ATOM 447 N ASN A 31 10.658 -4.146 -2.777 1.00 0.00 N ATOM 448 CA ASN A 31 10.770 -4.803 -4.104 1.00 0.00 C ATOM 449 C ASN A 31 10.091 -3.933 -5.158 1.00 0.00 C ATOM 450 O ASN A 31 8.897 -3.711 -5.123 1.00 0.00 O ATOM 451 CB ASN A 31 10.088 -6.169 -4.056 1.00 0.00 C ATOM 452 CG ASN A 31 10.363 -6.924 -5.354 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.937 -6.381 -6.279 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.974 -8.162 -5.463 1.00 0.00 N ATOM 0 H ASN A 31 9.794 -4.333 -2.268 1.00 0.00 H new ATOM 0 HA ASN A 31 11.822 -4.932 -4.359 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.457 -6.741 -3.205 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.014 -6.046 -3.915 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.150 -8.678 -6.325 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.493 -8.616 -4.686 1.00 0.00 H new ATOM 461 N ASP A 32 10.844 -3.439 -6.098 1.00 0.00 N ATOM 462 CA ASP A 32 10.245 -2.586 -7.161 1.00 0.00 C ATOM 463 C ASP A 32 9.146 -3.372 -7.873 1.00 0.00 C ATOM 464 O ASP A 32 8.156 -2.820 -8.310 1.00 0.00 O ATOM 465 CB ASP A 32 11.318 -2.194 -8.176 1.00 0.00 C ATOM 466 CG ASP A 32 12.355 -1.280 -7.515 1.00 0.00 C ATOM 467 OD1 ASP A 32 12.083 -0.791 -6.432 1.00 0.00 O ATOM 468 OD2 ASP A 32 13.403 -1.083 -8.108 1.00 0.00 O ATOM 0 H ASP A 32 11.850 -3.589 -6.177 1.00 0.00 H new ATOM 0 HA ASP A 32 9.828 -1.686 -6.710 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.805 -3.088 -8.566 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.860 -1.685 -9.024 1.00 0.00 H new ATOM 473 N ASP A 33 9.320 -4.658 -7.999 1.00 0.00 N ATOM 474 CA ASP A 33 8.291 -5.484 -8.689 1.00 0.00 C ATOM 475 C ASP A 33 7.005 -5.509 -7.866 1.00 0.00 C ATOM 476 O ASP A 33 5.926 -5.689 -8.395 1.00 0.00 O ATOM 477 CB ASP A 33 8.806 -6.913 -8.866 1.00 0.00 C ATOM 478 CG ASP A 33 7.767 -7.728 -9.640 1.00 0.00 C ATOM 479 OD1 ASP A 33 7.776 -7.659 -10.859 1.00 0.00 O ATOM 480 OD2 ASP A 33 6.979 -8.405 -9.002 1.00 0.00 O ATOM 0 H ASP A 33 10.130 -5.173 -7.654 1.00 0.00 H new ATOM 0 HA ASP A 33 8.086 -5.047 -9.666 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.755 -6.907 -9.403 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.993 -7.369 -7.894 1.00 0.00 H new ATOM 485 N LYS A 34 7.107 -5.347 -6.575 1.00 0.00 N ATOM 486 CA LYS A 34 5.882 -5.378 -5.730 1.00 0.00 C ATOM 487 C LYS A 34 5.563 -3.968 -5.245 1.00 0.00 C ATOM 488 O LYS A 34 4.597 -3.746 -4.544 1.00 0.00 O ATOM 489 CB LYS A 34 6.116 -6.279 -4.523 1.00 0.00 C ATOM 490 CG LYS A 34 6.714 -7.605 -4.982 1.00 0.00 C ATOM 491 CD LYS A 34 6.563 -8.637 -3.867 1.00 0.00 C ATOM 492 CE LYS A 34 7.317 -9.914 -4.239 1.00 0.00 C ATOM 493 NZ LYS A 34 6.362 -11.056 -4.311 1.00 0.00 N ATOM 0 H LYS A 34 7.981 -5.195 -6.072 1.00 0.00 H new ATOM 0 HA LYS A 34 5.049 -5.763 -6.319 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.788 -5.791 -3.817 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.176 -6.454 -4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.211 -7.951 -5.885 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.767 -7.475 -5.234 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.950 -8.234 -2.931 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.508 -8.860 -3.706 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.819 -9.786 -5.198 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.091 -10.120 -3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.877 -11.924 -4.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.903 -11.183 -3.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.639 -10.859 -5.033 1.00 0.00 H new ATOM 507 N LEU A 35 6.369 -3.013 -5.606 1.00 0.00 N ATOM 508 CA LEU A 35 6.107 -1.621 -5.155 1.00 0.00 C ATOM 509 C LEU A 35 4.680 -1.223 -5.532 1.00 0.00 C ATOM 510 O LEU A 35 3.935 -0.709 -4.719 1.00 0.00 O ATOM 511 CB LEU A 35 7.104 -0.672 -5.825 1.00 0.00 C ATOM 512 CG LEU A 35 8.317 -0.467 -4.914 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.324 0.452 -5.606 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.870 0.185 -3.606 1.00 0.00 C ATOM 0 H LEU A 35 7.195 -3.135 -6.192 1.00 0.00 H new ATOM 0 HA LEU A 35 6.223 -1.559 -4.073 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.423 -1.082 -6.783 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.626 0.286 -6.031 1.00 0.00 H new ATOM 0 HG LEU A 35 8.778 -1.433 -4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.188 0.599 -4.958 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.646 -0.002 -6.543 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.857 1.415 -5.811 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.734 0.331 -2.958 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.410 1.150 -3.819 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.147 -0.460 -3.107 1.00 0.00 H new ATOM 526 N LEU A 36 4.286 -1.465 -6.752 1.00 0.00 N ATOM 527 CA LEU A 36 2.898 -1.110 -7.166 1.00 0.00 C ATOM 528 C LEU A 36 1.907 -1.964 -6.381 1.00 0.00 C ATOM 529 O LEU A 36 0.856 -1.507 -5.977 1.00 0.00 O ATOM 530 CB LEU A 36 2.716 -1.369 -8.663 1.00 0.00 C ATOM 531 CG LEU A 36 1.307 -0.940 -9.086 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.371 -0.206 -10.426 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.420 -2.179 -9.237 1.00 0.00 C ATOM 0 H LEU A 36 4.862 -1.891 -7.478 1.00 0.00 H new ATOM 0 HA LEU A 36 2.721 -0.054 -6.963 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.463 -0.816 -9.232 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.867 -2.426 -8.881 1.00 0.00 H new ATOM 0 HG LEU A 36 0.892 -0.278 -8.326 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.367 0.097 -10.723 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.003 0.677 -10.327 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.789 -0.868 -11.184 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.582 -1.874 -9.538 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.842 -2.838 -9.996 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.368 -2.708 -8.285 1.00 0.00 H new ATOM 545 N GLU A 37 2.235 -3.207 -6.163 1.00 0.00 N ATOM 546 CA GLU A 37 1.312 -4.097 -5.409 1.00 0.00 C ATOM 547 C GLU A 37 1.059 -3.511 -4.023 1.00 0.00 C ATOM 548 O GLU A 37 -0.044 -3.537 -3.521 1.00 0.00 O ATOM 549 CB GLU A 37 1.961 -5.469 -5.245 1.00 0.00 C ATOM 550 CG GLU A 37 2.199 -6.095 -6.616 1.00 0.00 C ATOM 551 CD GLU A 37 2.784 -7.494 -6.433 1.00 0.00 C ATOM 552 OE1 GLU A 37 3.105 -7.836 -5.307 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.901 -8.199 -7.420 1.00 0.00 O ATOM 0 H GLU A 37 3.102 -3.644 -6.475 1.00 0.00 H new ATOM 0 HA GLU A 37 0.372 -4.186 -5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.906 -5.373 -4.710 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.320 -6.116 -4.646 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.263 -6.149 -7.172 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.881 -5.476 -7.199 1.00 0.00 H new ATOM 560 N MET A 38 2.074 -2.986 -3.401 1.00 0.00 N ATOM 561 CA MET A 38 1.894 -2.405 -2.043 1.00 0.00 C ATOM 562 C MET A 38 1.081 -1.122 -2.128 1.00 0.00 C ATOM 563 O MET A 38 0.143 -0.920 -1.383 1.00 0.00 O ATOM 564 CB MET A 38 3.265 -2.106 -1.450 1.00 0.00 C ATOM 565 CG MET A 38 3.973 -3.425 -1.145 1.00 0.00 C ATOM 566 SD MET A 38 3.066 -4.306 0.148 1.00 0.00 S ATOM 567 CE MET A 38 2.296 -5.549 -0.921 1.00 0.00 C ATOM 0 H MET A 38 3.022 -2.934 -3.774 1.00 0.00 H new ATOM 0 HA MET A 38 1.362 -3.115 -1.410 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.856 -1.514 -2.148 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.161 -1.515 -0.540 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.031 -4.036 -2.045 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.997 -3.235 -0.822 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.217 -5.540 -0.770 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.519 -5.321 -1.963 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.689 -6.535 -0.674 1.00 0.00 H new ATOM 577 N GLY A 39 1.418 -0.254 -3.037 1.00 0.00 N ATOM 578 CA GLY A 39 0.645 1.007 -3.166 1.00 0.00 C ATOM 579 C GLY A 39 -0.825 0.653 -3.368 1.00 0.00 C ATOM 580 O GLY A 39 -1.711 1.400 -3.010 1.00 0.00 O ATOM 0 H GLY A 39 2.192 -0.363 -3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.768 1.620 -2.273 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.013 1.593 -4.008 1.00 0.00 H new ATOM 584 N TYR A 40 -1.084 -0.492 -3.944 1.00 0.00 N ATOM 585 CA TYR A 40 -2.493 -0.910 -4.182 1.00 0.00 C ATOM 586 C TYR A 40 -2.991 -1.799 -3.039 1.00 0.00 C ATOM 587 O TYR A 40 -4.011 -1.532 -2.433 1.00 0.00 O ATOM 588 CB TYR A 40 -2.567 -1.696 -5.489 1.00 0.00 C ATOM 589 CG TYR A 40 -3.956 -2.266 -5.646 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.273 -3.503 -5.069 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.926 -1.558 -6.364 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.561 -4.031 -5.212 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.213 -2.084 -6.506 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.532 -3.321 -5.930 1.00 0.00 C ATOM 595 OH TYR A 40 -7.803 -3.839 -6.073 1.00 0.00 O ATOM 0 H TYR A 40 -0.377 -1.156 -4.260 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.119 -0.019 -4.237 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.330 -1.047 -6.332 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.829 -2.499 -5.487 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.524 -4.048 -4.514 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.680 -0.605 -6.809 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.806 -4.985 -4.769 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.962 -1.537 -7.060 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.352 -3.219 -6.598 1.00 0.00 H new ATOM 605 N TYR A 41 -2.296 -2.868 -2.760 1.00 0.00 N ATOM 606 CA TYR A 41 -2.740 -3.792 -1.681 1.00 0.00 C ATOM 607 C TYR A 41 -2.440 -3.216 -0.297 1.00 0.00 C ATOM 608 O TYR A 41 -3.257 -3.287 0.597 1.00 0.00 O ATOM 609 CB TYR A 41 -2.015 -5.132 -1.833 1.00 0.00 C ATOM 610 CG TYR A 41 -2.591 -5.895 -3.004 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.825 -6.539 -2.868 1.00 0.00 C ATOM 612 CD2 TYR A 41 -1.892 -5.966 -4.217 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.364 -7.255 -3.944 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.432 -6.684 -5.294 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.668 -7.327 -5.156 1.00 0.00 C ATOM 616 OH TYR A 41 -4.198 -8.036 -6.214 1.00 0.00 O ATOM 0 H TYR A 41 -1.436 -3.141 -3.236 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.818 -3.928 -1.771 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.949 -4.964 -1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.118 -5.717 -0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.362 -6.484 -1.933 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.939 -5.469 -4.322 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.317 -7.752 -3.839 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.895 -6.741 -6.229 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.589 -7.984 -6.980 1.00 0.00 H new ATOM 626 N CYS A 42 -1.278 -2.670 -0.092 1.00 0.00 N ATOM 627 CA CYS A 42 -0.965 -2.131 1.259 1.00 0.00 C ATOM 628 C CYS A 42 -0.204 -0.812 1.161 1.00 0.00 C ATOM 629 O CYS A 42 0.962 -0.739 1.496 1.00 0.00 O ATOM 630 CB CYS A 42 -0.120 -3.146 2.020 1.00 0.00 C ATOM 631 SG CYS A 42 -0.764 -4.808 1.721 1.00 0.00 S ATOM 0 H CYS A 42 -0.540 -2.573 -0.789 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.902 -1.949 1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.920 -3.084 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.138 -2.924 3.087 1.00 0.00 H new ATOM 636 N PRO A 43 -0.862 0.222 0.724 1.00 0.00 N ATOM 637 CA PRO A 43 -0.241 1.573 0.601 1.00 0.00 C ATOM 638 C PRO A 43 0.169 2.141 1.963 1.00 0.00 C ATOM 639 O PRO A 43 1.140 2.861 2.086 1.00 0.00 O ATOM 640 CB PRO A 43 -1.344 2.431 -0.027 1.00 0.00 C ATOM 641 CG PRO A 43 -2.617 1.709 0.255 1.00 0.00 C ATOM 642 CD PRO A 43 -2.267 0.226 0.295 1.00 0.00 C ATOM 0 HA PRO A 43 0.674 1.546 0.009 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.356 3.432 0.404 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.188 2.548 -1.099 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -3.046 2.033 1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.359 1.913 -0.517 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.902 -0.319 0.993 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.391 -0.243 -0.681 1.00 0.00 H new ATOM 650 N VAL A 44 -0.573 1.827 2.990 1.00 0.00 N ATOM 651 CA VAL A 44 -0.233 2.350 4.341 1.00 0.00 C ATOM 652 C VAL A 44 0.876 1.500 4.967 1.00 0.00 C ATOM 653 O VAL A 44 1.797 2.013 5.569 1.00 0.00 O ATOM 654 CB VAL A 44 -1.481 2.312 5.224 1.00 0.00 C ATOM 655 CG1 VAL A 44 -1.139 2.819 6.626 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.558 3.206 4.608 1.00 0.00 C ATOM 0 H VAL A 44 -1.400 1.231 2.950 1.00 0.00 H new ATOM 0 HA VAL A 44 0.120 3.378 4.255 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.846 1.287 5.293 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.031 2.790 7.251 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.368 2.185 7.064 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.773 3.844 6.563 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.451 3.183 5.233 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.187 4.229 4.541 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.804 2.844 3.610 1.00 0.00 H new ATOM 666 N THR A 45 0.791 0.204 4.836 1.00 0.00 N ATOM 667 CA THR A 45 1.836 -0.679 5.433 1.00 0.00 C ATOM 668 C THR A 45 3.217 -0.353 4.857 1.00 0.00 C ATOM 669 O THR A 45 4.212 -0.405 5.552 1.00 0.00 O ATOM 670 CB THR A 45 1.508 -2.141 5.125 1.00 0.00 C ATOM 671 OG1 THR A 45 0.205 -2.448 5.602 1.00 0.00 O ATOM 672 CG2 THR A 45 2.533 -3.045 5.808 1.00 0.00 C ATOM 0 H THR A 45 0.043 -0.283 4.341 1.00 0.00 H new ATOM 0 HA THR A 45 1.850 -0.512 6.510 1.00 0.00 H new ATOM 0 HB THR A 45 1.543 -2.303 4.048 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.007 -1.899 6.389 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.301 -4.088 5.590 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.530 -2.810 5.437 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.500 -2.884 6.885 1.00 0.00 H new ATOM 680 N CYS A 46 3.299 -0.042 3.592 1.00 0.00 N ATOM 681 CA CYS A 46 4.633 0.253 2.991 1.00 0.00 C ATOM 682 C CYS A 46 5.003 1.724 3.189 1.00 0.00 C ATOM 683 O CYS A 46 6.128 2.121 2.961 1.00 0.00 O ATOM 684 CB CYS A 46 4.616 -0.092 1.501 1.00 0.00 C ATOM 685 SG CYS A 46 4.609 -1.892 1.301 1.00 0.00 S ATOM 0 H CYS A 46 2.507 0.021 2.952 1.00 0.00 H new ATOM 0 HA CYS A 46 5.384 -0.357 3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.736 0.341 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.488 0.337 1.007 1.00 0.00 H new ATOM 690 N GLY A 47 4.087 2.534 3.643 1.00 0.00 N ATOM 691 CA GLY A 47 4.424 3.967 3.886 1.00 0.00 C ATOM 692 C GLY A 47 4.240 4.818 2.627 1.00 0.00 C ATOM 693 O GLY A 47 4.964 5.771 2.417 1.00 0.00 O ATOM 0 H GLY A 47 3.125 2.269 3.855 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.793 4.358 4.684 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.456 4.044 4.229 1.00 0.00 H new ATOM 697 N PHE A 48 3.270 4.526 1.806 1.00 0.00 N ATOM 698 CA PHE A 48 3.059 5.378 0.603 1.00 0.00 C ATOM 699 C PHE A 48 1.869 6.282 0.885 1.00 0.00 C ATOM 700 O PHE A 48 1.646 7.274 0.223 1.00 0.00 O ATOM 701 CB PHE A 48 2.755 4.516 -0.617 1.00 0.00 C ATOM 702 CG PHE A 48 3.900 3.571 -0.868 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.185 4.068 -1.107 1.00 0.00 C ATOM 704 CD2 PHE A 48 3.673 2.195 -0.863 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.244 3.183 -1.340 1.00 0.00 C ATOM 706 CE2 PHE A 48 4.726 1.311 -1.096 1.00 0.00 C ATOM 707 CZ PHE A 48 6.013 1.803 -1.334 1.00 0.00 C ATOM 0 H PHE A 48 2.622 3.745 1.913 1.00 0.00 H new ATOM 0 HA PHE A 48 3.958 5.959 0.397 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.835 3.954 -0.457 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.594 5.148 -1.490 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.360 5.134 -1.112 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.680 1.813 -0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.237 3.565 -1.524 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.547 0.246 -1.093 1.00 0.00 H new ATOM 0 HZ PHE A 48 6.829 1.118 -1.513 1.00 0.00 H new ATOM 717 N CYS A 49 1.109 5.935 1.884 1.00 0.00 N ATOM 718 CA CYS A 49 -0.073 6.755 2.252 1.00 0.00 C ATOM 719 C CYS A 49 0.016 7.121 3.732 1.00 0.00 C ATOM 720 O CYS A 49 0.786 6.549 4.478 1.00 0.00 O ATOM 721 CB CYS A 49 -1.353 5.958 1.998 1.00 0.00 C ATOM 722 SG CYS A 49 -1.935 6.260 0.311 1.00 0.00 S ATOM 0 H CYS A 49 1.259 5.111 2.466 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.092 7.662 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.165 4.894 2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.121 6.247 2.715 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.022 5.579 0.098 1.00 0.00 H new