USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 18 CYS SG : rot 153:sc= -0.266 USER MOD Set 1.2: A 21 CYS SG : rot -45:sc= 1.59 USER MOD Set 1.3: A 37 CYS SG : rot -126:sc= 0.854 USER MOD Set 1.4: A 40 CYS SG : rot 81:sc= 0.591 USER MOD Set 2.1: A 19 CYS SG : rot -140:sc= 0.00392 USER MOD Set 2.2: A 32 CYS SG : rot 104:sc= -0.0128 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -0.366 K(o=-0.22,f=-3.2) USER MOD Set 2.4: A 35 SER OG : rot -149:sc= -0.021 USER MOD Set 2.5: A 51 CYS SG : rot -142:sc= 0.114 USER MOD Set 2.6: A 54 CYS SG : rot 120:sc= 0.0613 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.0824 X(o=-0.082,f=-0.082) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -10.006 -9.345 0.548 1.00 0.00 N ATOM 206 CA GLU A 16 -8.703 -8.859 0.987 1.00 0.00 C ATOM 207 C GLU A 16 -8.850 -7.884 2.152 1.00 0.00 C ATOM 208 O GLU A 16 -9.939 -7.374 2.412 1.00 0.00 O ATOM 209 CB GLU A 16 -7.971 -8.179 -0.172 1.00 0.00 C ATOM 210 CG GLU A 16 -8.779 -7.078 -0.839 1.00 0.00 C ATOM 211 CD GLU A 16 -8.388 -6.865 -2.289 1.00 0.00 C ATOM 212 OE1 GLU A 16 -7.421 -6.117 -2.540 1.00 0.00 O ATOM 213 OE2 GLU A 16 -9.051 -7.448 -3.173 1.00 0.00 O ATOM 0 HA GLU A 16 -8.119 -9.715 1.324 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.035 -7.759 0.197 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.711 -8.930 -0.918 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.839 -7.327 -0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.641 -6.147 -0.289 1.00 0.00 H new ATOM 220 N GLU A 17 -7.746 -7.633 2.848 1.00 0.00 N ATOM 221 CA GLU A 17 -7.753 -6.721 3.986 1.00 0.00 C ATOM 222 C GLU A 17 -6.363 -6.140 4.226 1.00 0.00 C ATOM 223 O GLU A 17 -5.361 -6.854 4.168 1.00 0.00 O ATOM 224 CB GLU A 17 -8.240 -7.444 5.244 1.00 0.00 C ATOM 225 CG GLU A 17 -9.633 -8.034 5.106 1.00 0.00 C ATOM 226 CD GLU A 17 -10.190 -8.530 6.427 1.00 0.00 C ATOM 227 OE1 GLU A 17 -10.392 -7.697 7.335 1.00 0.00 O ATOM 228 OE2 GLU A 17 -10.423 -9.750 6.552 1.00 0.00 O ATOM 0 H GLU A 17 -6.837 -8.048 2.644 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.436 -5.902 3.759 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.539 -8.242 5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.232 -6.745 6.081 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.304 -7.280 4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.605 -8.860 4.395 1.00 0.00 H new ATOM 235 N CYS A 18 -6.309 -4.840 4.495 1.00 0.00 N ATOM 236 CA CYS A 18 -5.043 -4.161 4.743 1.00 0.00 C ATOM 237 C CYS A 18 -4.151 -4.992 5.660 1.00 0.00 C ATOM 238 O CYS A 18 -4.629 -5.866 6.384 1.00 0.00 O ATOM 239 CB CYS A 18 -5.292 -2.785 5.365 1.00 0.00 C ATOM 240 SG CYS A 18 -3.789 -1.773 5.555 1.00 0.00 S ATOM 0 H CYS A 18 -7.129 -4.235 4.547 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.534 -4.034 3.788 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.007 -2.242 4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.754 -2.918 6.343 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.108 -0.513 5.530 1.00 0.00 H new ATOM 245 N CYS A 19 -2.852 -4.713 5.624 1.00 0.00 N ATOM 246 CA CYS A 19 -1.892 -5.435 6.451 1.00 0.00 C ATOM 247 C CYS A 19 -1.501 -4.612 7.674 1.00 0.00 C ATOM 248 O CYS A 19 -1.432 -5.132 8.788 1.00 0.00 O ATOM 249 CB CYS A 19 -0.646 -5.784 5.636 1.00 0.00 C ATOM 250 SG CYS A 19 -0.783 -7.324 4.699 1.00 0.00 S ATOM 0 H CYS A 19 -2.440 -3.992 5.031 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.364 -6.357 6.792 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.437 -4.968 4.944 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.207 -5.856 6.310 1.00 0.00 H new ATOM 0 HG CYS A 19 0.345 -7.968 4.756 1.00 0.00 H new ATOM 256 N ILE A 20 -1.244 -3.326 7.458 1.00 0.00 N ATOM 257 CA ILE A 20 -0.859 -2.432 8.542 1.00 0.00 C ATOM 258 C ILE A 20 -1.951 -2.354 9.604 1.00 0.00 C ATOM 259 O ILE A 20 -1.764 -2.801 10.736 1.00 0.00 O ATOM 260 CB ILE A 20 -0.562 -1.013 8.023 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.642 -1.034 7.079 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.314 -0.064 9.186 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.790 0.229 6.260 1.00 0.00 C ATOM 0 H ILE A 20 -1.296 -2.880 6.542 1.00 0.00 H new ATOM 0 HA ILE A 20 0.047 -2.845 8.985 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.429 -0.656 7.468 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.549 -1.187 7.664 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.550 -1.886 6.405 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.106 0.935 8.803 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.198 -0.031 9.823 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.539 -0.415 9.767 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.664 0.143 5.614 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.101 0.373 5.648 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.914 1.082 6.927 1.00 0.00 H new ATOM 275 N CYS A 21 -3.092 -1.784 9.231 1.00 0.00 N ATOM 276 CA CYS A 21 -4.216 -1.648 10.150 1.00 0.00 C ATOM 277 C CYS A 21 -5.112 -2.882 10.100 1.00 0.00 C ATOM 278 O CYS A 21 -5.771 -3.223 11.081 1.00 0.00 O ATOM 279 CB CYS A 21 -5.030 -0.398 9.811 1.00 0.00 C ATOM 280 SG CYS A 21 -5.879 -0.478 8.201 1.00 0.00 S ATOM 0 H CYS A 21 -3.263 -1.409 8.298 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.818 -1.551 11.160 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.772 -0.237 10.593 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.367 0.467 9.818 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.059 -0.931 7.300 1.00 0.00 H new ATOM 285 N MET A 22 -5.130 -3.547 8.949 1.00 0.00 N ATOM 286 CA MET A 22 -5.944 -4.744 8.771 1.00 0.00 C ATOM 287 C MET A 22 -7.282 -4.604 9.491 1.00 0.00 C ATOM 288 O MET A 22 -7.815 -5.577 10.024 1.00 0.00 O ATOM 289 CB MET A 22 -5.199 -5.975 9.290 1.00 0.00 C ATOM 290 CG MET A 22 -4.661 -5.810 10.702 1.00 0.00 C ATOM 291 SD MET A 22 -4.085 -7.364 11.413 1.00 0.00 S ATOM 292 CE MET A 22 -3.033 -6.763 12.732 1.00 0.00 C ATOM 0 H MET A 22 -4.591 -3.277 8.126 1.00 0.00 H new ATOM 0 HA MET A 22 -6.136 -4.867 7.705 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.870 -6.833 9.264 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.370 -6.198 8.618 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.840 -5.093 10.692 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.442 -5.392 11.337 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.601 -7.609 13.267 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.233 -6.154 12.311 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.623 -6.160 13.422 1.00 0.00 H new ATOM 302 N ASP A 23 -7.817 -3.388 9.504 1.00 0.00 N ATOM 303 CA ASP A 23 -9.093 -3.121 10.158 1.00 0.00 C ATOM 304 C ASP A 23 -10.258 -3.462 9.235 1.00 0.00 C ATOM 305 O ASP A 23 -11.227 -4.097 9.649 1.00 0.00 O ATOM 306 CB ASP A 23 -9.175 -1.655 10.584 1.00 0.00 C ATOM 307 CG ASP A 23 -8.474 -1.395 11.903 1.00 0.00 C ATOM 308 OD1 ASP A 23 -8.472 -2.301 12.762 1.00 0.00 O ATOM 309 OD2 ASP A 23 -7.928 -0.285 12.077 1.00 0.00 O ATOM 0 H ASP A 23 -7.387 -2.572 9.069 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.158 -3.752 11.044 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.730 -1.029 9.810 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.222 -1.362 10.668 1.00 0.00 H new ATOM 314 N GLY A 24 -10.158 -3.033 7.980 1.00 0.00 N ATOM 315 CA GLY A 24 -11.212 -3.300 7.018 1.00 0.00 C ATOM 316 C GLY A 24 -10.729 -4.132 5.847 1.00 0.00 C ATOM 317 O GLY A 24 -10.154 -5.205 6.033 1.00 0.00 O ATOM 0 H GLY A 24 -9.366 -2.505 7.613 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.031 -3.819 7.516 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.611 -2.355 6.649 1.00 0.00 H new ATOM 321 N ARG A 25 -10.964 -3.638 4.636 1.00 0.00 N ATOM 322 CA ARG A 25 -10.552 -4.345 3.429 1.00 0.00 C ATOM 323 C ARG A 25 -9.251 -3.767 2.878 1.00 0.00 C ATOM 324 O ARG A 25 -8.703 -2.813 3.428 1.00 0.00 O ATOM 325 CB ARG A 25 -11.649 -4.265 2.365 1.00 0.00 C ATOM 326 CG ARG A 25 -11.774 -2.894 1.722 1.00 0.00 C ATOM 327 CD ARG A 25 -12.729 -2.000 2.497 1.00 0.00 C ATOM 328 NE ARG A 25 -13.396 -1.031 1.632 1.00 0.00 N ATOM 329 CZ ARG A 25 -14.269 -0.131 2.072 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.576 -0.076 3.361 1.00 0.00 N ATOM 331 NH2 ARG A 25 -14.834 0.717 1.223 1.00 0.00 N ATOM 0 H ARG A 25 -11.437 -2.751 4.464 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.384 -5.390 3.690 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.446 -5.004 1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.603 -4.533 2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.792 -2.423 1.673 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.127 -3.003 0.697 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.477 -2.616 2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.179 -1.472 3.276 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.180 -1.046 0.635 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.142 -0.725 4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.246 0.616 3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.599 0.679 0.231 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -15.504 1.407 1.562 1.00 0.00 H new ATOM 345 N ALA A 26 -8.764 -4.353 1.789 1.00 0.00 N ATOM 346 CA ALA A 26 -7.530 -3.897 1.163 1.00 0.00 C ATOM 347 C ALA A 26 -7.811 -3.208 -0.168 1.00 0.00 C ATOM 348 O ALA A 26 -8.618 -3.686 -0.966 1.00 0.00 O ATOM 349 CB ALA A 26 -6.575 -5.064 0.964 1.00 0.00 C ATOM 0 H ALA A 26 -9.206 -5.145 1.322 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.063 -3.170 1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.658 -4.708 0.495 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.339 -5.510 1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.043 -5.812 0.324 1.00 0.00 H new ATOM 355 N ASP A 27 -7.142 -2.084 -0.401 1.00 0.00 N ATOM 356 CA ASP A 27 -7.321 -1.330 -1.636 1.00 0.00 C ATOM 357 C ASP A 27 -6.401 -1.859 -2.733 1.00 0.00 C ATOM 358 O ASP A 27 -6.761 -1.863 -3.911 1.00 0.00 O ATOM 359 CB ASP A 27 -7.047 0.155 -1.396 1.00 0.00 C ATOM 360 CG ASP A 27 -7.530 1.025 -2.540 1.00 0.00 C ATOM 361 OD1 ASP A 27 -7.163 0.738 -3.699 1.00 0.00 O ATOM 362 OD2 ASP A 27 -8.274 1.993 -2.277 1.00 0.00 O ATOM 0 H ASP A 27 -6.471 -1.675 0.249 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.354 -1.453 -1.962 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.537 0.467 -0.474 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.977 0.306 -1.255 1.00 0.00 H new ATOM 367 N LEU A 28 -5.213 -2.302 -2.338 1.00 0.00 N ATOM 368 CA LEU A 28 -4.240 -2.832 -3.288 1.00 0.00 C ATOM 369 C LEU A 28 -3.454 -3.986 -2.675 1.00 0.00 C ATOM 370 O LEU A 28 -3.335 -4.090 -1.453 1.00 0.00 O ATOM 371 CB LEU A 28 -3.281 -1.727 -3.736 1.00 0.00 C ATOM 372 CG LEU A 28 -2.715 -0.840 -2.627 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.521 -1.510 -1.963 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.324 0.522 -3.181 1.00 0.00 C ATOM 0 H LEU A 28 -4.900 -2.305 -1.367 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.783 -3.207 -4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.448 -2.189 -4.265 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.800 -1.091 -4.453 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.489 -0.695 -1.874 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.132 -0.863 -1.176 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.832 -2.461 -1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.743 -1.686 -2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.923 1.140 -2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.567 0.396 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.202 1.007 -3.608 1.00 0.00 H new ATOM 386 N ILE A 29 -2.917 -4.850 -3.530 1.00 0.00 N ATOM 387 CA ILE A 29 -2.139 -5.994 -3.072 1.00 0.00 C ATOM 388 C ILE A 29 -0.776 -6.041 -3.754 1.00 0.00 C ATOM 389 O ILE A 29 -0.674 -5.896 -4.973 1.00 0.00 O ATOM 390 CB ILE A 29 -2.878 -7.320 -3.337 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.251 -7.307 -2.661 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.050 -8.496 -2.842 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.273 -8.183 -3.352 1.00 0.00 C ATOM 0 H ILE A 29 -3.007 -4.779 -4.544 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.001 -5.872 -1.998 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.023 -7.430 -4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.141 -7.636 -1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.623 -6.283 -2.631 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.585 -9.425 -3.036 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.093 -8.513 -3.364 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.877 -8.394 -1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.222 -8.125 -2.819 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.412 -7.841 -4.378 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.923 -9.215 -3.358 1.00 0.00 H new ATOM 405 N LEU A 30 0.269 -6.245 -2.960 1.00 0.00 N ATOM 406 CA LEU A 30 1.628 -6.313 -3.487 1.00 0.00 C ATOM 407 C LEU A 30 2.033 -7.757 -3.764 1.00 0.00 C ATOM 408 O LEU A 30 1.475 -8.702 -3.206 1.00 0.00 O ATOM 409 CB LEU A 30 2.610 -5.676 -2.502 1.00 0.00 C ATOM 410 CG LEU A 30 2.711 -4.151 -2.547 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.617 -3.643 -1.435 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.220 -3.689 -3.904 1.00 0.00 C ATOM 0 H LEU A 30 0.202 -6.366 -1.949 1.00 0.00 H new ATOM 0 HA LEU A 30 1.655 -5.761 -4.426 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.324 -5.972 -1.493 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.601 -6.091 -2.687 1.00 0.00 H new ATOM 0 HG LEU A 30 1.715 -3.736 -2.395 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.677 -2.556 -1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.210 -3.942 -0.469 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.614 -4.067 -1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.285 -2.601 -3.917 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.207 -4.114 -4.086 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.533 -4.021 -4.682 1.00 0.00 H new ATOM 424 N PRO A 31 3.029 -7.933 -4.645 1.00 0.00 N ATOM 425 CA PRO A 31 3.533 -9.259 -5.015 1.00 0.00 C ATOM 426 C PRO A 31 4.292 -9.929 -3.874 1.00 0.00 C ATOM 427 O PRO A 31 4.778 -11.052 -4.014 1.00 0.00 O ATOM 428 CB PRO A 31 4.475 -8.967 -6.185 1.00 0.00 C ATOM 429 CG PRO A 31 4.909 -7.557 -5.980 1.00 0.00 C ATOM 430 CD PRO A 31 3.740 -6.852 -5.349 1.00 0.00 C ATOM 0 HA PRO A 31 2.725 -9.948 -5.263 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.327 -9.647 -6.186 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.968 -9.090 -7.142 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.788 -7.509 -5.337 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.181 -7.091 -6.927 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.065 -6.071 -4.662 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.107 -6.375 -6.097 1.00 0.00 H new ATOM 438 N CYS A 32 4.390 -9.234 -2.746 1.00 0.00 N ATOM 439 CA CYS A 32 5.089 -9.762 -1.581 1.00 0.00 C ATOM 440 C CYS A 32 4.105 -10.120 -0.472 1.00 0.00 C ATOM 441 O CYS A 32 4.500 -10.363 0.668 1.00 0.00 O ATOM 442 CB CYS A 32 6.106 -8.741 -1.065 1.00 0.00 C ATOM 443 SG CYS A 32 5.446 -7.050 -0.907 1.00 0.00 S ATOM 0 H CYS A 32 3.994 -8.303 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 32 5.614 -10.668 -1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.473 -9.069 -0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.962 -8.724 -1.739 1.00 0.00 H new ATOM 0 HG CYS A 32 5.212 -6.791 0.345 1.00 0.00 H new ATOM 448 N ALA A 33 2.821 -10.153 -0.815 1.00 0.00 N ATOM 449 CA ALA A 33 1.780 -10.484 0.150 1.00 0.00 C ATOM 450 C ALA A 33 1.578 -9.351 1.150 1.00 0.00 C ATOM 451 O ALA A 33 1.453 -9.585 2.352 1.00 0.00 O ATOM 452 CB ALA A 33 2.126 -11.775 0.877 1.00 0.00 C ATOM 0 H ALA A 33 2.477 -9.954 -1.755 1.00 0.00 H new ATOM 0 HA ALA A 33 0.846 -10.624 -0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.340 -12.010 1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.213 -12.587 0.155 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.073 -11.654 1.403 1.00 0.00 H new ATOM 458 N HIS A 34 1.546 -8.121 0.645 1.00 0.00 N ATOM 459 CA HIS A 34 1.359 -6.950 1.495 1.00 0.00 C ATOM 460 C HIS A 34 0.373 -5.973 0.863 1.00 0.00 C ATOM 461 O HIS A 34 0.663 -5.361 -0.165 1.00 0.00 O ATOM 462 CB HIS A 34 2.697 -6.254 1.743 1.00 0.00 C ATOM 463 CG HIS A 34 3.598 -7.003 2.677 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.964 -7.076 2.508 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.320 -7.712 3.796 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.488 -7.799 3.481 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.512 -8.197 4.276 1.00 0.00 N ATOM 0 H HIS A 34 1.647 -7.910 -0.348 1.00 0.00 H new ATOM 0 HA HIS A 34 0.951 -7.285 2.449 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.208 -6.117 0.790 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.510 -5.260 2.150 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.343 -7.867 4.230 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.537 -8.026 3.605 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.625 -8.772 5.111 1.00 0.00 H new ATOM 475 N SER A 35 -0.793 -5.831 1.484 1.00 0.00 N ATOM 476 CA SER A 35 -1.824 -4.931 0.980 1.00 0.00 C ATOM 477 C SER A 35 -1.910 -3.670 1.834 1.00 0.00 C ATOM 478 O SER A 35 -1.384 -3.623 2.946 1.00 0.00 O ATOM 479 CB SER A 35 -3.181 -5.638 0.956 1.00 0.00 C ATOM 480 OG SER A 35 -3.556 -6.066 2.254 1.00 0.00 O ATOM 0 H SER A 35 -1.048 -6.328 2.338 1.00 0.00 H new ATOM 0 HA SER A 35 -1.554 -4.643 -0.036 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.939 -4.963 0.559 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.136 -6.496 0.286 1.00 0.00 H new ATOM 0 HG SER A 35 -4.098 -6.880 2.186 1.00 0.00 H new ATOM 486 N PHE A 36 -2.576 -2.649 1.306 1.00 0.00 N ATOM 487 CA PHE A 36 -2.731 -1.386 2.018 1.00 0.00 C ATOM 488 C PHE A 36 -4.037 -0.699 1.629 1.00 0.00 C ATOM 489 O PHE A 36 -4.349 -0.557 0.447 1.00 0.00 O ATOM 490 CB PHE A 36 -1.548 -0.462 1.723 1.00 0.00 C ATOM 491 CG PHE A 36 -0.211 -1.114 1.933 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.206 -2.151 1.114 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.629 -0.691 2.951 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.435 -2.753 1.304 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.860 -1.288 3.145 1.00 0.00 C ATOM 496 CZ PHE A 36 2.263 -2.321 2.322 1.00 0.00 C ATOM 0 H PHE A 36 -3.017 -2.671 0.387 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.758 -1.601 3.086 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.616 -0.115 0.692 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.618 0.419 2.361 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.438 -2.493 0.317 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.318 0.114 3.600 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.748 -3.560 0.658 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.507 -0.947 3.940 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.224 -2.790 2.474 1.00 0.00 H new ATOM 506 N CYS A 37 -4.796 -0.274 2.634 1.00 0.00 N ATOM 507 CA CYS A 37 -6.069 0.397 2.399 1.00 0.00 C ATOM 508 C CYS A 37 -5.851 1.863 2.033 1.00 0.00 C ATOM 509 O CYS A 37 -4.750 2.392 2.181 1.00 0.00 O ATOM 510 CB CYS A 37 -6.958 0.297 3.641 1.00 0.00 C ATOM 511 SG CYS A 37 -6.324 1.210 5.085 1.00 0.00 S ATOM 0 H CYS A 37 -4.552 -0.382 3.618 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.565 -0.098 1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.951 0.672 3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.072 -0.753 3.910 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.243 0.407 6.105 1.00 0.00 H new ATOM 516 N GLN A 38 -6.909 2.510 1.555 1.00 0.00 N ATOM 517 CA GLN A 38 -6.833 3.914 1.166 1.00 0.00 C ATOM 518 C GLN A 38 -6.404 4.782 2.345 1.00 0.00 C ATOM 519 O GLN A 38 -5.553 5.661 2.205 1.00 0.00 O ATOM 520 CB GLN A 38 -8.185 4.391 0.632 1.00 0.00 C ATOM 521 CG GLN A 38 -8.125 5.748 -0.050 1.00 0.00 C ATOM 522 CD GLN A 38 -7.333 5.717 -1.342 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.735 5.078 -2.315 1.00 0.00 O ATOM 524 NE2 GLN A 38 -6.200 6.410 -1.360 1.00 0.00 N ATOM 0 H GLN A 38 -7.828 2.086 1.428 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.086 4.007 0.378 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.567 3.655 -0.075 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.896 4.439 1.457 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.139 6.091 -0.258 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.676 6.472 0.630 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.904 6.926 -0.531 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.626 6.427 -2.203 1.00 0.00 H new ATOM 533 N LYS A 39 -6.998 4.531 3.506 1.00 0.00 N ATOM 534 CA LYS A 39 -6.678 5.288 4.710 1.00 0.00 C ATOM 535 C LYS A 39 -5.168 5.381 4.909 1.00 0.00 C ATOM 536 O LYS A 39 -4.593 6.469 4.880 1.00 0.00 O ATOM 537 CB LYS A 39 -7.325 4.637 5.934 1.00 0.00 C ATOM 538 CG LYS A 39 -8.842 4.603 5.874 1.00 0.00 C ATOM 539 CD LYS A 39 -9.430 3.846 7.053 1.00 0.00 C ATOM 540 CE LYS A 39 -9.506 4.721 8.296 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.795 5.462 8.374 1.00 0.00 N ATOM 0 H LYS A 39 -7.705 3.808 3.639 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.074 6.296 4.591 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.951 3.618 6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.017 5.179 6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.230 5.622 5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.160 4.133 4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.427 3.489 6.797 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.821 2.967 7.262 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.389 4.101 9.185 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.679 5.431 8.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -10.808 6.046 9.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.895 6.073 7.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.584 4.785 8.404 1.00 0.00 H new ATOM 555 N CYS A 40 -4.531 4.232 5.109 1.00 0.00 N ATOM 556 CA CYS A 40 -3.088 4.183 5.311 1.00 0.00 C ATOM 557 C CYS A 40 -2.352 4.835 4.144 1.00 0.00 C ATOM 558 O CYS A 40 -1.690 5.860 4.310 1.00 0.00 O ATOM 559 CB CYS A 40 -2.624 2.734 5.475 1.00 0.00 C ATOM 560 SG CYS A 40 -3.326 1.888 6.928 1.00 0.00 S ATOM 0 H CYS A 40 -4.992 3.322 5.135 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.855 4.738 6.220 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.891 2.175 4.578 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.537 2.718 5.549 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.527 1.475 6.651 1.00 0.00 H new ATOM 565 N ILE A 41 -2.474 4.234 2.966 1.00 0.00 N ATOM 566 CA ILE A 41 -1.822 4.757 1.771 1.00 0.00 C ATOM 567 C ILE A 41 -1.927 6.277 1.709 1.00 0.00 C ATOM 568 O ILE A 41 -0.967 6.961 1.352 1.00 0.00 O ATOM 569 CB ILE A 41 -2.432 4.158 0.490 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.264 2.638 0.481 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.786 4.775 -0.742 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.140 1.939 -0.535 1.00 0.00 C ATOM 0 H ILE A 41 -3.018 3.385 2.813 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.772 4.470 1.832 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.498 4.387 0.471 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.221 2.397 0.276 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.492 2.250 1.474 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.227 4.342 -1.640 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.953 5.852 -0.739 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.715 4.573 -0.731 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.968 0.864 -0.485 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.187 2.150 -0.319 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.897 2.299 -1.535 1.00 0.00 H new ATOM 584 N ASP A 42 -3.097 6.799 2.060 1.00 0.00 N ATOM 585 CA ASP A 42 -3.326 8.239 2.047 1.00 0.00 C ATOM 586 C ASP A 42 -2.488 8.932 3.116 1.00 0.00 C ATOM 587 O ASP A 42 -1.712 9.841 2.819 1.00 0.00 O ATOM 588 CB ASP A 42 -4.809 8.542 2.267 1.00 0.00 C ATOM 589 CG ASP A 42 -5.190 9.935 1.805 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.559 10.436 0.851 1.00 0.00 O ATOM 591 OD2 ASP A 42 -6.118 10.524 2.398 1.00 0.00 O ATOM 0 H ASP A 42 -3.901 6.247 2.357 1.00 0.00 H new ATOM 0 HA ASP A 42 -3.026 8.622 1.072 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.410 7.808 1.731 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.045 8.436 3.326 1.00 0.00 H new ATOM 596 N LYS A 43 -2.650 8.498 4.361 1.00 0.00 N ATOM 597 CA LYS A 43 -1.908 9.077 5.476 1.00 0.00 C ATOM 598 C LYS A 43 -0.407 9.040 5.208 1.00 0.00 C ATOM 599 O LYS A 43 0.238 10.083 5.096 1.00 0.00 O ATOM 600 CB LYS A 43 -2.224 8.324 6.770 1.00 0.00 C ATOM 601 CG LYS A 43 -3.405 8.898 7.534 1.00 0.00 C ATOM 602 CD LYS A 43 -4.727 8.487 6.908 1.00 0.00 C ATOM 603 CE LYS A 43 -5.838 9.464 7.261 1.00 0.00 C ATOM 604 NZ LYS A 43 -6.265 9.330 8.681 1.00 0.00 N ATOM 0 H LYS A 43 -3.288 7.747 4.624 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.215 10.117 5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.428 7.280 6.533 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.344 8.338 7.413 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.370 8.558 8.569 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.333 9.985 7.553 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.617 8.435 5.825 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.998 7.488 7.249 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.497 10.483 7.079 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.693 9.293 6.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.023 10.013 8.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.615 8.365 8.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.455 9.518 9.306 1.00 0.00 H new ATOM 744 N CYS A 51 8.033 -1.452 -1.143 1.00 0.00 N ATOM 745 CA CYS A 51 7.263 -1.921 0.003 1.00 0.00 C ATOM 746 C CYS A 51 7.941 -1.526 1.312 1.00 0.00 C ATOM 747 O CYS A 51 9.115 -1.813 1.543 1.00 0.00 O ATOM 748 CB CYS A 51 7.094 -3.440 -0.058 1.00 0.00 C ATOM 749 SG CYS A 51 6.093 -4.132 1.298 1.00 0.00 S ATOM 0 HA CYS A 51 6.280 -1.451 -0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.632 -3.705 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.080 -3.905 -0.042 1.00 0.00 H new ATOM 0 HG CYS A 51 6.594 -5.273 1.669 1.00 0.00 H new ATOM 754 N PRO A 52 7.184 -0.851 2.189 1.00 0.00 N ATOM 755 CA PRO A 52 7.689 -0.402 3.490 1.00 0.00 C ATOM 756 C PRO A 52 7.936 -1.563 4.448 1.00 0.00 C ATOM 757 O PRO A 52 8.999 -1.657 5.063 1.00 0.00 O ATOM 758 CB PRO A 52 6.566 0.495 4.017 1.00 0.00 C ATOM 759 CG PRO A 52 5.336 0.001 3.337 1.00 0.00 C ATOM 760 CD PRO A 52 5.776 -0.474 1.979 1.00 0.00 C ATOM 0 HA PRO A 52 8.651 0.103 3.401 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.476 0.421 5.101 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.754 1.543 3.783 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.875 -0.808 3.903 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.592 0.793 3.251 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.180 -1.320 1.637 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.678 0.310 1.228 1.00 0.00 H new ATOM 768 N ILE A 53 6.950 -2.445 4.569 1.00 0.00 N ATOM 769 CA ILE A 53 7.062 -3.600 5.450 1.00 0.00 C ATOM 770 C ILE A 53 8.348 -4.374 5.180 1.00 0.00 C ATOM 771 O ILE A 53 9.218 -4.474 6.045 1.00 0.00 O ATOM 772 CB ILE A 53 5.861 -4.550 5.289 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.558 -3.822 5.627 1.00 0.00 C ATOM 774 CG2 ILE A 53 6.033 -5.776 6.173 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.326 -4.686 5.474 1.00 0.00 C ATOM 0 H ILE A 53 6.064 -2.382 4.068 1.00 0.00 H new ATOM 0 HA ILE A 53 7.078 -3.218 6.471 1.00 0.00 H new ATOM 0 HB ILE A 53 5.813 -4.878 4.251 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.611 -3.457 6.653 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.462 -2.948 4.982 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.176 -6.438 6.048 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.944 -6.304 5.890 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.103 -5.466 7.216 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.440 -4.105 5.730 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.249 -5.030 4.443 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.400 -5.546 6.139 1.00 0.00 H new ATOM 787 N CYS A 54 8.461 -4.920 3.974 1.00 0.00 N ATOM 788 CA CYS A 54 9.641 -5.684 3.588 1.00 0.00 C ATOM 789 C CYS A 54 10.919 -4.941 3.967 1.00 0.00 C ATOM 790 O CYS A 54 11.817 -5.508 4.591 1.00 0.00 O ATOM 791 CB CYS A 54 9.626 -5.960 2.083 1.00 0.00 C ATOM 792 SG CYS A 54 8.440 -7.246 1.575 1.00 0.00 S ATOM 0 H CYS A 54 7.749 -4.847 3.247 1.00 0.00 H new ATOM 0 HA CYS A 54 9.620 -6.632 4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.390 -5.035 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.626 -6.259 1.769 1.00 0.00 H new ATOM 0 HG CYS A 54 7.583 -6.740 0.739 1.00 0.00 H new ATOM 797 N ARG A 55 10.993 -3.670 3.586 1.00 0.00 N ATOM 798 CA ARG A 55 12.160 -2.850 3.885 1.00 0.00 C ATOM 799 C ARG A 55 12.494 -2.901 5.373 1.00 0.00 C ATOM 800 O ARG A 55 13.664 -2.918 5.757 1.00 0.00 O ATOM 801 CB ARG A 55 11.916 -1.402 3.456 1.00 0.00 C ATOM 802 CG ARG A 55 12.037 -1.182 1.957 1.00 0.00 C ATOM 803 CD ARG A 55 11.528 0.192 1.552 1.00 0.00 C ATOM 804 NE ARG A 55 12.522 1.236 1.787 1.00 0.00 N ATOM 805 CZ ARG A 55 12.439 2.459 1.277 1.00 0.00 C ATOM 806 NH1 ARG A 55 11.412 2.791 0.507 1.00 0.00 N ATOM 807 NH2 ARG A 55 13.383 3.354 1.536 1.00 0.00 N ATOM 0 H ARG A 55 10.258 -3.186 3.070 1.00 0.00 H new ATOM 0 HA ARG A 55 13.006 -3.250 3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.920 -1.099 3.780 1.00 0.00 H new ATOM 0 HB3 ARG A 55 12.628 -0.755 3.968 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.079 -1.288 1.656 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.472 -1.950 1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.257 0.181 0.496 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.622 0.422 2.112 1.00 0.00 H new ATOM 0 HE ARG A 55 13.325 1.013 2.376 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.683 2.106 0.305 1.00 0.00 H new ATOM 0 HH12 ARG A 55 11.350 3.731 0.116 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.175 3.103 2.128 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.317 4.293 1.143 1.00 0.00 H new