USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 Single : A 16 SER OG : rot 180:sc= 0.496 USER MOD Single : A 21 SER OG : rot 94:sc= 1.85 USER MOD Single : A 25 THR OG1 : rot -40:sc= 1.01 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -5.073 -6.787 2.356 1.00 0.00 N ATOM 170 CA ARG A 11 -4.831 -5.672 3.255 1.00 0.00 C ATOM 171 C ARG A 11 -5.157 -4.354 2.570 1.00 0.00 C ATOM 172 O ARG A 11 -4.761 -4.117 1.425 1.00 0.00 O ATOM 173 CB ARG A 11 -3.386 -5.682 3.747 1.00 0.00 C ATOM 174 CG ARG A 11 -3.076 -6.881 4.622 1.00 0.00 C ATOM 175 CD ARG A 11 -1.590 -7.000 4.910 1.00 0.00 C ATOM 176 NE ARG A 11 -1.209 -6.310 6.138 1.00 0.00 N ATOM 177 CZ ARG A 11 -0.844 -6.932 7.259 1.00 0.00 C ATOM 178 NH1 ARG A 11 -0.714 -8.254 7.279 1.00 0.00 N ATOM 179 NH2 ARG A 11 -0.570 -6.228 8.355 1.00 0.00 N ATOM 0 HA ARG A 11 -5.486 -5.779 4.120 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.714 -5.680 2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.191 -4.768 4.307 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.623 -6.796 5.561 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.425 -7.789 4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.320 -8.053 4.988 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.025 -6.588 4.074 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.223 -5.290 6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.894 -8.797 6.434 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.434 -8.726 8.139 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.639 -5.210 8.338 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.291 -6.706 9.212 1.00 0.00 H new ATOM 193 N PRO A 12 -5.899 -3.487 3.267 1.00 0.00 N ATOM 194 CA PRO A 12 -6.304 -2.189 2.740 1.00 0.00 C ATOM 195 C PRO A 12 -5.164 -1.174 2.758 1.00 0.00 C ATOM 196 O PRO A 12 -4.173 -1.361 3.459 1.00 0.00 O ATOM 197 CB PRO A 12 -7.430 -1.763 3.682 1.00 0.00 C ATOM 198 CG PRO A 12 -7.135 -2.446 4.975 1.00 0.00 C ATOM 199 CD PRO A 12 -6.390 -3.712 4.639 1.00 0.00 C ATOM 0 HA PRO A 12 -6.608 -2.246 1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.453 -0.680 3.805 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.404 -2.060 3.292 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.536 -1.806 5.623 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.056 -2.671 5.512 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.568 -3.887 5.333 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.042 -4.584 4.691 1.00 0.00 H new ATOM 207 N ILE A 13 -5.324 -0.104 1.987 1.00 0.00 N ATOM 208 CA ILE A 13 -4.312 0.951 1.876 1.00 0.00 C ATOM 209 C ILE A 13 -3.853 1.463 3.232 1.00 0.00 C ATOM 210 O ILE A 13 -2.666 1.421 3.558 1.00 0.00 O ATOM 211 CB ILE A 13 -4.854 2.149 1.079 1.00 0.00 C ATOM 212 CG1 ILE A 13 -5.592 1.674 -0.173 1.00 0.00 C ATOM 213 CG2 ILE A 13 -3.725 3.104 0.720 1.00 0.00 C ATOM 214 CD1 ILE A 13 -4.691 1.093 -1.243 1.00 0.00 C ATOM 0 H ILE A 13 -6.156 0.060 1.420 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.464 0.498 1.362 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.567 2.687 1.704 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.326 0.922 0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.144 2.513 -0.596 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.126 3.946 0.156 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.254 3.470 1.632 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.985 2.581 0.114 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.294 0.781 -2.096 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.973 1.848 -1.563 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.157 0.232 -0.841 1.00 0.00 H new ATOM 226 N GLY A 14 -4.802 1.961 4.006 1.00 0.00 N ATOM 227 CA GLY A 14 -4.499 2.493 5.325 1.00 0.00 C ATOM 228 C GLY A 14 -4.145 1.426 6.350 1.00 0.00 C ATOM 229 O GLY A 14 -4.579 1.500 7.497 1.00 0.00 O ATOM 0 H GLY A 14 -5.787 2.008 3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.668 3.194 5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.359 3.059 5.685 1.00 0.00 H new ATOM 233 N ALA A 15 -3.358 0.436 5.947 1.00 0.00 N ATOM 234 CA ALA A 15 -2.951 -0.625 6.856 1.00 0.00 C ATOM 235 C ALA A 15 -1.464 -0.917 6.745 1.00 0.00 C ATOM 236 O ALA A 15 -0.755 -0.334 5.916 1.00 0.00 O ATOM 237 CB ALA A 15 -3.736 -1.895 6.597 1.00 0.00 C ATOM 0 H ALA A 15 -2.991 0.347 5.000 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.161 -0.275 7.866 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.412 -2.671 7.290 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.799 -1.701 6.741 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.563 -2.227 5.573 1.00 0.00 H new ATOM 243 N SER A 16 -1.006 -1.834 7.587 1.00 0.00 N ATOM 244 CA SER A 16 0.386 -2.238 7.610 1.00 0.00 C ATOM 245 C SER A 16 0.660 -3.262 6.515 1.00 0.00 C ATOM 246 O SER A 16 -0.275 -3.788 5.912 1.00 0.00 O ATOM 247 CB SER A 16 0.724 -2.821 8.980 1.00 0.00 C ATOM 248 OG SER A 16 -0.371 -3.565 9.498 1.00 0.00 O ATOM 0 H SER A 16 -1.591 -2.315 8.270 1.00 0.00 H new ATOM 0 HA SER A 16 1.015 -1.367 7.427 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.601 -3.464 8.900 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.981 -2.016 9.669 1.00 0.00 H new ATOM 0 HG SER A 16 -0.132 -3.931 10.375 1.00 0.00 H new ATOM 254 N CYS A 17 1.927 -3.556 6.269 1.00 0.00 N ATOM 255 CA CYS A 17 2.291 -4.508 5.233 1.00 0.00 C ATOM 256 C CYS A 17 3.573 -5.261 5.580 1.00 0.00 C ATOM 257 O CYS A 17 4.335 -4.862 6.465 1.00 0.00 O ATOM 258 CB CYS A 17 2.476 -3.757 3.915 1.00 0.00 C ATOM 259 SG CYS A 17 3.036 -4.776 2.520 1.00 0.00 S ATOM 0 H CYS A 17 2.717 -3.151 6.771 1.00 0.00 H new ATOM 0 HA CYS A 17 1.491 -5.244 5.146 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.529 -3.289 3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.196 -2.954 4.070 1.00 0.00 H new ATOM 264 N ARG A 18 3.769 -6.369 4.883 1.00 0.00 N ATOM 265 CA ARG A 18 4.949 -7.219 5.034 1.00 0.00 C ATOM 266 C ARG A 18 5.508 -7.567 3.653 1.00 0.00 C ATOM 267 O ARG A 18 6.708 -7.776 3.489 1.00 0.00 O ATOM 268 CB ARG A 18 4.606 -8.509 5.788 1.00 0.00 C ATOM 269 CG ARG A 18 4.186 -8.292 7.232 1.00 0.00 C ATOM 270 CD ARG A 18 3.765 -9.598 7.889 1.00 0.00 C ATOM 271 NE ARG A 18 2.548 -10.149 7.292 1.00 0.00 N ATOM 272 CZ ARG A 18 1.911 -11.229 7.746 1.00 0.00 C ATOM 273 NH1 ARG A 18 2.393 -11.907 8.784 1.00 0.00 N ATOM 274 NH2 ARG A 18 0.792 -11.634 7.157 1.00 0.00 N ATOM 0 H ARG A 18 3.107 -6.711 4.187 1.00 0.00 H new ATOM 0 HA ARG A 18 5.695 -6.672 5.610 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.802 -9.022 5.261 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.473 -9.170 5.769 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.012 -7.851 7.791 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.361 -7.581 7.270 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.573 -10.325 7.800 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.602 -9.431 8.954 1.00 0.00 H new ATOM 0 HE ARG A 18 2.162 -9.676 6.475 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.254 -11.602 9.237 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.901 -12.732 9.127 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.421 -11.119 6.358 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.304 -12.460 7.503 1.00 0.00 H new ATOM 288 N ASP A 19 4.609 -7.616 2.672 1.00 0.00 N ATOM 289 CA ASP A 19 4.940 -7.925 1.284 1.00 0.00 C ATOM 290 C ASP A 19 3.866 -7.303 0.404 1.00 0.00 C ATOM 291 O ASP A 19 2.700 -7.260 0.805 1.00 0.00 O ATOM 292 CB ASP A 19 4.999 -9.442 1.053 1.00 0.00 C ATOM 293 CG ASP A 19 5.335 -9.809 -0.385 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.425 -9.771 -1.245 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.500 -10.146 -0.657 1.00 0.00 O ATOM 0 H ASP A 19 3.616 -7.439 2.822 1.00 0.00 H new ATOM 0 HA ASP A 19 5.923 -7.521 1.040 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.745 -9.877 1.718 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.039 -9.883 1.320 1.00 0.00 H new ATOM 300 N ASP A 20 4.241 -6.825 -0.778 1.00 0.00 N ATOM 301 CA ASP A 20 3.288 -6.178 -1.684 1.00 0.00 C ATOM 302 C ASP A 20 2.062 -7.050 -1.947 1.00 0.00 C ATOM 303 O ASP A 20 0.952 -6.537 -2.094 1.00 0.00 O ATOM 304 CB ASP A 20 3.935 -5.839 -3.026 1.00 0.00 C ATOM 305 CG ASP A 20 5.132 -4.926 -2.892 1.00 0.00 C ATOM 306 OD1 ASP A 20 4.941 -3.692 -2.926 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.255 -5.439 -2.749 1.00 0.00 O ATOM 0 H ASP A 20 5.196 -6.871 -1.134 1.00 0.00 H new ATOM 0 HA ASP A 20 2.974 -5.262 -1.183 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.242 -6.762 -3.518 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.194 -5.365 -3.671 1.00 0.00 H new ATOM 312 N SER A 21 2.267 -8.365 -1.987 1.00 0.00 N ATOM 313 CA SER A 21 1.190 -9.315 -2.255 1.00 0.00 C ATOM 314 C SER A 21 0.075 -9.222 -1.220 1.00 0.00 C ATOM 315 O SER A 21 -1.078 -9.532 -1.515 1.00 0.00 O ATOM 316 CB SER A 21 1.745 -10.740 -2.293 1.00 0.00 C ATOM 317 OG SER A 21 2.924 -10.800 -3.082 1.00 0.00 O ATOM 0 H SER A 21 3.177 -8.799 -1.836 1.00 0.00 H new ATOM 0 HA SER A 21 0.763 -9.060 -3.225 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.962 -11.078 -1.280 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.994 -11.417 -2.701 1.00 0.00 H new ATOM 0 HG SER A 21 3.710 -10.704 -2.504 1.00 0.00 H new ATOM 323 N GLU A 22 0.420 -8.795 -0.015 1.00 0.00 N ATOM 324 CA GLU A 22 -0.559 -8.660 1.051 1.00 0.00 C ATOM 325 C GLU A 22 -1.441 -7.444 0.815 1.00 0.00 C ATOM 326 O GLU A 22 -2.589 -7.399 1.254 1.00 0.00 O ATOM 327 CB GLU A 22 0.139 -8.526 2.402 1.00 0.00 C ATOM 328 CG GLU A 22 0.420 -9.850 3.085 1.00 0.00 C ATOM 329 CD GLU A 22 0.594 -9.694 4.579 1.00 0.00 C ATOM 330 OE1 GLU A 22 1.635 -9.165 5.013 1.00 0.00 O ATOM 331 OE2 GLU A 22 -0.318 -10.091 5.336 1.00 0.00 O ATOM 0 H GLU A 22 1.371 -8.536 0.249 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.180 -9.556 1.055 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.080 -7.994 2.262 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.478 -7.914 3.059 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.399 -10.541 2.886 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.321 -10.293 2.660 1.00 0.00 H new ATOM 338 N CYS A 23 -0.903 -6.466 0.103 1.00 0.00 N ATOM 339 CA CYS A 23 -1.630 -5.242 -0.170 1.00 0.00 C ATOM 340 C CYS A 23 -2.542 -5.395 -1.374 1.00 0.00 C ATOM 341 O CYS A 23 -2.154 -5.938 -2.407 1.00 0.00 O ATOM 342 CB CYS A 23 -0.662 -4.085 -0.388 1.00 0.00 C ATOM 343 SG CYS A 23 0.205 -3.572 1.126 1.00 0.00 S ATOM 0 H CYS A 23 0.035 -6.499 -0.295 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.252 -5.026 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.074 -4.373 -1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.211 -3.233 -0.790 1.00 0.00 H new ATOM 348 N ILE A 24 -3.757 -4.887 -1.212 1.00 0.00 N ATOM 349 CA ILE A 24 -4.792 -4.920 -2.240 1.00 0.00 C ATOM 350 C ILE A 24 -4.299 -4.385 -3.587 1.00 0.00 C ATOM 351 O ILE A 24 -4.704 -4.863 -4.643 1.00 0.00 O ATOM 352 CB ILE A 24 -6.005 -4.082 -1.775 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.118 -4.081 -2.827 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.579 -2.657 -1.437 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.245 -3.121 -2.509 1.00 0.00 C ATOM 0 H ILE A 24 -4.057 -4.433 -0.349 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.074 -5.963 -2.383 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.403 -4.545 -0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.692 -3.821 -3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.524 -5.089 -2.917 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.448 -2.085 -1.112 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.839 -2.679 -0.637 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.145 -2.188 -2.320 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.999 -3.171 -3.295 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.697 -3.393 -1.555 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.852 -2.106 -2.448 1.00 0.00 H new ATOM 367 N THR A 25 -3.420 -3.400 -3.535 1.00 0.00 N ATOM 368 CA THR A 25 -2.899 -2.783 -4.748 1.00 0.00 C ATOM 369 C THR A 25 -1.439 -3.159 -5.024 1.00 0.00 C ATOM 370 O THR A 25 -0.815 -2.592 -5.920 1.00 0.00 O ATOM 371 CB THR A 25 -3.036 -1.243 -4.669 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.629 -0.637 -5.900 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.205 -0.679 -3.523 1.00 0.00 C ATOM 0 H THR A 25 -3.051 -3.009 -2.668 1.00 0.00 H new ATOM 0 HA THR A 25 -3.495 -3.167 -5.576 1.00 0.00 H new ATOM 0 HB THR A 25 -4.086 -1.013 -4.487 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.834 -1.096 -6.244 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.319 0.405 -3.490 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.545 -1.109 -2.581 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.155 -0.929 -3.677 1.00 0.00 H new ATOM 381 N ARG A 26 -0.909 -4.132 -4.274 1.00 0.00 N ATOM 382 CA ARG A 26 0.485 -4.565 -4.435 1.00 0.00 C ATOM 383 C ARG A 26 1.436 -3.367 -4.343 1.00 0.00 C ATOM 384 O ARG A 26 2.193 -3.074 -5.266 1.00 0.00 O ATOM 385 CB ARG A 26 0.674 -5.310 -5.767 1.00 0.00 C ATOM 386 CG ARG A 26 2.064 -5.906 -5.938 1.00 0.00 C ATOM 387 CD ARG A 26 2.107 -6.954 -7.037 1.00 0.00 C ATOM 388 NE ARG A 26 1.455 -8.203 -6.636 1.00 0.00 N ATOM 389 CZ ARG A 26 1.985 -9.085 -5.784 1.00 0.00 C ATOM 390 NH1 ARG A 26 3.171 -8.860 -5.226 1.00 0.00 N ATOM 391 NH2 ARG A 26 1.325 -10.199 -5.485 1.00 0.00 N ATOM 0 H ARG A 26 -1.423 -4.634 -3.550 1.00 0.00 H new ATOM 0 HA ARG A 26 0.724 -5.254 -3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.066 -6.108 -5.836 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.479 -4.622 -6.590 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.773 -5.111 -6.169 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.383 -6.355 -4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.620 -6.562 -7.930 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.144 -7.157 -7.303 1.00 0.00 H new ATOM 0 HE ARG A 26 0.539 -8.412 -7.032 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.685 -8.007 -5.447 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.566 -9.540 -4.577 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.414 -10.381 -5.906 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.730 -10.872 -4.835 1.00 0.00 H new ATOM 405 N LEU A 27 1.366 -2.665 -3.224 1.00 0.00 N ATOM 406 CA LEU A 27 2.215 -1.509 -2.993 1.00 0.00 C ATOM 407 C LEU A 27 2.614 -1.453 -1.528 1.00 0.00 C ATOM 408 O LEU A 27 1.977 -0.773 -0.722 1.00 0.00 O ATOM 409 CB LEU A 27 1.501 -0.214 -3.402 1.00 0.00 C ATOM 410 CG LEU A 27 2.380 0.822 -4.115 1.00 0.00 C ATOM 411 CD1 LEU A 27 1.531 1.956 -4.663 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.443 1.373 -3.177 1.00 0.00 C ATOM 0 H LEU A 27 0.727 -2.877 -2.458 1.00 0.00 H new ATOM 0 HA LEU A 27 3.111 -1.606 -3.606 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.666 -0.469 -4.055 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.078 0.246 -2.509 1.00 0.00 H new ATOM 0 HG LEU A 27 2.879 0.322 -4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.172 2.681 -5.165 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.807 1.558 -5.374 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.004 2.444 -3.844 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.052 2.105 -3.707 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.963 1.851 -2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.077 0.558 -2.827 1.00 0.00 H new ATOM 424 N CYS A 28 3.656 -2.186 -1.189 1.00 0.00 N ATOM 425 CA CYS A 28 4.154 -2.231 0.172 1.00 0.00 C ATOM 426 C CYS A 28 5.097 -1.051 0.401 1.00 0.00 C ATOM 427 O CYS A 28 6.311 -1.203 0.547 1.00 0.00 O ATOM 428 CB CYS A 28 4.851 -3.573 0.419 1.00 0.00 C ATOM 429 SG CYS A 28 4.909 -4.077 2.167 1.00 0.00 S ATOM 0 H CYS A 28 4.180 -2.765 -1.846 1.00 0.00 H new ATOM 0 HA CYS A 28 3.330 -2.149 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.338 -4.346 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.870 -3.516 0.036 1.00 0.00 H new ATOM 434 N ARG A 29 4.507 0.135 0.445 1.00 0.00 N ATOM 435 CA ARG A 29 5.245 1.372 0.612 1.00 0.00 C ATOM 436 C ARG A 29 5.538 1.658 2.076 1.00 0.00 C ATOM 437 O ARG A 29 4.621 1.834 2.881 1.00 0.00 O ATOM 438 CB ARG A 29 4.453 2.529 0.002 1.00 0.00 C ATOM 439 CG ARG A 29 5.118 3.888 0.150 1.00 0.00 C ATOM 440 CD ARG A 29 4.498 4.907 -0.791 1.00 0.00 C ATOM 441 NE ARG A 29 4.680 4.531 -2.191 1.00 0.00 N ATOM 442 CZ ARG A 29 5.615 5.055 -2.985 1.00 0.00 C ATOM 443 NH1 ARG A 29 6.428 5.995 -2.534 1.00 0.00 N ATOM 444 NH2 ARG A 29 5.743 4.645 -4.239 1.00 0.00 N ATOM 0 H ARG A 29 3.498 0.263 0.365 1.00 0.00 H new ATOM 0 HA ARG A 29 6.200 1.267 0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.296 2.328 -1.058 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.469 2.566 0.469 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.021 4.233 1.179 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.184 3.799 -0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.434 5.001 -0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.947 5.885 -0.616 1.00 0.00 H new ATOM 0 HE ARG A 29 4.056 3.827 -2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.343 6.325 -1.572 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.140 6.391 -3.148 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.123 3.922 -4.605 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.461 5.052 -4.838 1.00 0.00 H new ATOM 458 N LYS A 30 6.828 1.689 2.404 1.00 0.00 N ATOM 459 CA LYS A 30 7.297 1.979 3.758 1.00 0.00 C ATOM 460 C LYS A 30 6.660 1.041 4.779 1.00 0.00 C ATOM 461 O LYS A 30 6.207 1.472 5.839 1.00 0.00 O ATOM 462 CB LYS A 30 7.025 3.447 4.116 1.00 0.00 C ATOM 463 CG LYS A 30 7.727 4.437 3.194 1.00 0.00 C ATOM 464 CD LYS A 30 7.397 5.877 3.560 1.00 0.00 C ATOM 465 CE LYS A 30 7.739 6.842 2.429 1.00 0.00 C ATOM 466 NZ LYS A 30 9.206 6.964 2.213 1.00 0.00 N ATOM 0 H LYS A 30 7.579 1.513 1.737 1.00 0.00 H new ATOM 0 HA LYS A 30 8.374 1.811 3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.951 3.628 4.081 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.345 3.628 5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.805 4.285 3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.431 4.247 2.162 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.336 5.958 3.798 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.948 6.159 4.457 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.266 6.501 1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.325 7.824 2.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.388 7.630 1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.657 7.315 3.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.600 6.033 1.971 1.00 0.00 H new ATOM 480 N ARG A 31 6.619 -0.245 4.422 1.00 0.00 N ATOM 481 CA ARG A 31 6.064 -1.293 5.283 1.00 0.00 C ATOM 482 C ARG A 31 4.558 -1.123 5.487 1.00 0.00 C ATOM 483 O ARG A 31 3.985 -1.639 6.452 1.00 0.00 O ATOM 484 CB ARG A 31 6.785 -1.312 6.636 1.00 0.00 C ATOM 485 CG ARG A 31 6.758 -2.663 7.333 1.00 0.00 C ATOM 486 CD ARG A 31 7.347 -2.573 8.730 1.00 0.00 C ATOM 487 NE ARG A 31 7.435 -3.882 9.378 1.00 0.00 N ATOM 488 CZ ARG A 31 7.615 -4.052 10.690 1.00 0.00 C ATOM 489 NH1 ARG A 31 7.707 -2.996 11.493 1.00 0.00 N ATOM 490 NH2 ARG A 31 7.703 -5.278 11.197 1.00 0.00 N ATOM 0 H ARG A 31 6.969 -0.589 3.528 1.00 0.00 H new ATOM 0 HA ARG A 31 6.223 -2.247 4.781 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.822 -1.012 6.487 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.329 -0.568 7.290 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.731 -3.025 7.391 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.319 -3.390 6.745 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.341 -2.129 8.675 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.734 -1.909 9.339 1.00 0.00 H new ATOM 0 HE ARG A 31 7.354 -4.714 8.793 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.640 -2.054 11.107 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.844 -3.128 12.495 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.633 -6.090 10.583 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.841 -5.407 12.199 1.00 0.00 H new ATOM 504 N ARG A 32 3.915 -0.401 4.580 1.00 0.00 N ATOM 505 CA ARG A 32 2.481 -0.187 4.656 1.00 0.00 C ATOM 506 C ARG A 32 1.871 -0.367 3.278 1.00 0.00 C ATOM 507 O ARG A 32 2.589 -0.480 2.294 1.00 0.00 O ATOM 508 CB ARG A 32 2.165 1.204 5.212 1.00 0.00 C ATOM 509 CG ARG A 32 2.357 1.310 6.716 1.00 0.00 C ATOM 510 CD ARG A 32 1.527 2.436 7.308 1.00 0.00 C ATOM 511 NE ARG A 32 1.978 3.754 6.861 1.00 0.00 N ATOM 512 CZ ARG A 32 1.155 4.764 6.575 1.00 0.00 C ATOM 513 NH1 ARG A 32 -0.161 4.595 6.671 1.00 0.00 N ATOM 514 NH2 ARG A 32 1.647 5.938 6.193 1.00 0.00 N ATOM 0 H ARG A 32 4.367 0.046 3.782 1.00 0.00 H new ATOM 0 HA ARG A 32 2.048 -0.920 5.337 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.803 1.938 4.719 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.135 1.460 4.966 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.079 0.367 7.186 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.411 1.479 6.938 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.482 2.299 7.030 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.576 2.387 8.396 1.00 0.00 H new ATOM 0 HE ARG A 32 2.981 3.910 6.762 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.540 3.694 6.963 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.792 5.366 6.453 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.656 6.068 6.118 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.016 6.709 5.975 1.00 0.00 H new ATOM 528 N CYS A 33 0.553 -0.388 3.208 1.00 0.00 N ATOM 529 CA CYS A 33 -0.139 -0.579 1.937 1.00 0.00 C ATOM 530 C CYS A 33 -0.384 0.737 1.215 1.00 0.00 C ATOM 531 O CYS A 33 -1.199 0.817 0.291 1.00 0.00 O ATOM 532 CB CYS A 33 -1.454 -1.274 2.189 1.00 0.00 C ATOM 533 SG CYS A 33 -1.305 -3.078 2.392 1.00 0.00 S ATOM 0 H CYS A 33 -0.064 -0.276 4.013 1.00 0.00 H new ATOM 0 HA CYS A 33 0.497 -1.189 1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.911 -0.853 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.129 -1.066 1.359 1.00 0.00 H new