USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 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 USER MOD Single : A 21 SER OG : rot 98:sc= 2.22 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0866 USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 0.717 (180deg=0.629) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -5.030 -6.795 3.057 1.00 0.00 N ATOM 170 CA ARG A 11 -4.680 -5.478 3.575 1.00 0.00 C ATOM 171 C ARG A 11 -5.087 -4.362 2.622 1.00 0.00 C ATOM 172 O ARG A 11 -4.620 -4.301 1.484 1.00 0.00 O ATOM 173 CB ARG A 11 -3.184 -5.398 3.880 1.00 0.00 C ATOM 174 CG ARG A 11 -2.832 -5.786 5.308 1.00 0.00 C ATOM 175 CD ARG A 11 -3.270 -7.208 5.634 1.00 0.00 C ATOM 176 NE ARG A 11 -2.199 -7.979 6.265 1.00 0.00 N ATOM 177 CZ ARG A 11 -1.585 -9.010 5.685 1.00 0.00 C ATOM 178 NH1 ARG A 11 -1.966 -9.423 4.481 1.00 0.00 N ATOM 179 NH2 ARG A 11 -0.592 -9.635 6.309 1.00 0.00 N ATOM 0 HA ARG A 11 -5.238 -5.338 4.501 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.646 -6.050 3.192 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.837 -4.382 3.693 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.756 -5.695 5.454 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.308 -5.092 6.001 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.135 -7.178 6.297 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.587 -7.709 4.719 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.905 -7.712 7.204 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.730 -8.951 3.998 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.494 -10.212 4.040 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.297 -9.326 7.235 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.125 -10.424 5.862 1.00 0.00 H new ATOM 193 N PRO A 12 -5.997 -3.480 3.072 1.00 0.00 N ATOM 194 CA PRO A 12 -6.457 -2.336 2.287 1.00 0.00 C ATOM 195 C PRO A 12 -5.401 -1.230 2.249 1.00 0.00 C ATOM 196 O PRO A 12 -4.243 -1.459 2.580 1.00 0.00 O ATOM 197 CB PRO A 12 -7.713 -1.851 3.031 1.00 0.00 C ATOM 198 CG PRO A 12 -7.982 -2.867 4.093 1.00 0.00 C ATOM 199 CD PRO A 12 -6.673 -3.543 4.372 1.00 0.00 C ATOM 0 HA PRO A 12 -6.654 -2.603 1.249 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.552 -0.865 3.467 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.560 -1.764 2.351 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.374 -2.394 4.993 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.729 -3.588 3.761 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.108 -3.027 5.148 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.811 -4.571 4.708 1.00 0.00 H new ATOM 207 N ILE A 13 -5.812 -0.031 1.866 1.00 0.00 N ATOM 208 CA ILE A 13 -4.893 1.103 1.774 1.00 0.00 C ATOM 209 C ILE A 13 -4.329 1.510 3.135 1.00 0.00 C ATOM 210 O ILE A 13 -3.113 1.551 3.320 1.00 0.00 O ATOM 211 CB ILE A 13 -5.573 2.323 1.100 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.766 3.605 1.350 1.00 0.00 C ATOM 213 CG2 ILE A 13 -7.008 2.485 1.590 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.405 4.853 0.780 1.00 0.00 C ATOM 0 H ILE A 13 -6.776 0.186 1.613 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.060 0.772 1.155 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.600 2.142 0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.633 3.735 2.424 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.772 3.487 0.917 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.464 3.347 1.103 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.578 1.588 1.348 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.009 2.636 2.670 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.776 5.716 0.998 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.513 4.746 -0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.387 4.997 1.231 1.00 0.00 H new ATOM 226 N GLY A 14 -5.205 1.789 4.085 1.00 0.00 N ATOM 227 CA GLY A 14 -4.761 2.208 5.400 1.00 0.00 C ATOM 228 C GLY A 14 -4.319 1.054 6.277 1.00 0.00 C ATOM 229 O GLY A 14 -4.663 1.003 7.455 1.00 0.00 O ATOM 0 H GLY A 14 -6.217 1.733 3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.934 2.910 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.570 2.744 5.896 1.00 0.00 H new ATOM 233 N ALA A 15 -3.540 0.137 5.722 1.00 0.00 N ATOM 234 CA ALA A 15 -3.074 -1.009 6.492 1.00 0.00 C ATOM 235 C ALA A 15 -1.555 -1.113 6.510 1.00 0.00 C ATOM 236 O ALA A 15 -0.852 -0.335 5.854 1.00 0.00 O ATOM 237 CB ALA A 15 -3.669 -2.291 5.941 1.00 0.00 C ATOM 0 H ALA A 15 -3.220 0.162 4.754 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.407 -0.861 7.519 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.312 -3.139 6.526 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.756 -2.242 5.999 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.367 -2.415 4.901 1.00 0.00 H new ATOM 243 N SER A 16 -1.059 -2.057 7.298 1.00 0.00 N ATOM 244 CA SER A 16 0.367 -2.307 7.403 1.00 0.00 C ATOM 245 C SER A 16 0.763 -3.343 6.360 1.00 0.00 C ATOM 246 O SER A 16 -0.099 -4.050 5.841 1.00 0.00 O ATOM 247 CB SER A 16 0.710 -2.791 8.812 1.00 0.00 C ATOM 248 OG SER A 16 0.018 -2.025 9.786 1.00 0.00 O ATOM 0 H SER A 16 -1.633 -2.667 7.879 1.00 0.00 H new ATOM 0 HA SER A 16 0.922 -1.387 7.220 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.446 -3.844 8.915 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.785 -2.714 8.977 1.00 0.00 H new ATOM 0 HG SER A 16 0.248 -2.350 10.682 1.00 0.00 H new ATOM 254 N CYS A 17 2.046 -3.460 6.062 1.00 0.00 N ATOM 255 CA CYS A 17 2.469 -4.393 5.036 1.00 0.00 C ATOM 256 C CYS A 17 3.592 -5.323 5.480 1.00 0.00 C ATOM 257 O CYS A 17 4.354 -5.037 6.405 1.00 0.00 O ATOM 258 CB CYS A 17 2.920 -3.617 3.808 1.00 0.00 C ATOM 259 SG CYS A 17 3.334 -4.649 2.378 1.00 0.00 S ATOM 0 H CYS A 17 2.798 -2.932 6.506 1.00 0.00 H new ATOM 0 HA CYS A 17 1.608 -5.024 4.814 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.130 -2.922 3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.791 -3.018 4.072 1.00 0.00 H new ATOM 264 N ARG A 18 3.662 -6.440 4.778 1.00 0.00 N ATOM 265 CA ARG A 18 4.669 -7.472 4.987 1.00 0.00 C ATOM 266 C ARG A 18 5.292 -7.825 3.637 1.00 0.00 C ATOM 267 O ARG A 18 6.485 -8.118 3.533 1.00 0.00 O ATOM 268 CB ARG A 18 4.029 -8.716 5.616 1.00 0.00 C ATOM 269 CG ARG A 18 5.027 -9.782 6.050 1.00 0.00 C ATOM 270 CD ARG A 18 5.349 -10.768 4.932 1.00 0.00 C ATOM 271 NE ARG A 18 4.149 -11.392 4.373 1.00 0.00 N ATOM 272 CZ ARG A 18 4.148 -12.183 3.299 1.00 0.00 C ATOM 273 NH1 ARG A 18 5.277 -12.420 2.638 1.00 0.00 N ATOM 274 NH2 ARG A 18 3.007 -12.717 2.875 1.00 0.00 N ATOM 0 H ARG A 18 3.006 -6.662 4.029 1.00 0.00 H new ATOM 0 HA ARG A 18 5.439 -7.105 5.665 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.442 -8.410 6.482 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.335 -9.155 4.899 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.947 -9.301 6.382 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.625 -10.325 6.905 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.888 -10.250 4.139 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.013 -11.543 5.315 1.00 0.00 H new ATOM 0 HE ARG A 18 3.257 -11.211 4.834 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.150 -11.996 2.952 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.270 -13.026 1.817 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.137 -12.521 3.370 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.001 -13.322 2.054 1.00 0.00 H new ATOM 288 N ASP A 19 4.452 -7.768 2.618 1.00 0.00 N ATOM 289 CA ASP A 19 4.809 -8.067 1.237 1.00 0.00 C ATOM 290 C ASP A 19 3.805 -7.338 0.357 1.00 0.00 C ATOM 291 O ASP A 19 2.682 -7.110 0.806 1.00 0.00 O ATOM 292 CB ASP A 19 4.733 -9.583 0.998 1.00 0.00 C ATOM 293 CG ASP A 19 5.098 -10.002 -0.415 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.270 -9.807 -1.333 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.195 -10.557 -0.599 1.00 0.00 O ATOM 0 H ASP A 19 3.473 -7.505 2.729 1.00 0.00 H new ATOM 0 HA ASP A 19 5.825 -7.745 1.010 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.400 -10.085 1.699 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.722 -9.925 1.218 1.00 0.00 H new ATOM 300 N ASP A 20 4.172 -6.960 -0.861 1.00 0.00 N ATOM 301 CA ASP A 20 3.237 -6.239 -1.730 1.00 0.00 C ATOM 302 C ASP A 20 1.936 -7.020 -1.890 1.00 0.00 C ATOM 303 O ASP A 20 0.850 -6.438 -1.917 1.00 0.00 O ATOM 304 CB ASP A 20 3.826 -5.977 -3.115 1.00 0.00 C ATOM 305 CG ASP A 20 5.138 -5.228 -3.068 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.107 -3.981 -2.996 1.00 0.00 O ATOM 307 OD2 ASP A 20 6.195 -5.885 -3.100 1.00 0.00 O ATOM 0 H ASP A 20 5.091 -7.134 -1.268 1.00 0.00 H new ATOM 0 HA ASP A 20 3.041 -5.281 -1.248 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.975 -6.928 -3.626 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.110 -5.407 -3.706 1.00 0.00 H new ATOM 312 N SER A 21 2.056 -8.345 -1.957 1.00 0.00 N ATOM 313 CA SER A 21 0.908 -9.234 -2.131 1.00 0.00 C ATOM 314 C SER A 21 -0.062 -9.145 -0.954 1.00 0.00 C ATOM 315 O SER A 21 -1.235 -9.491 -1.082 1.00 0.00 O ATOM 316 CB SER A 21 1.389 -10.676 -2.299 1.00 0.00 C ATOM 317 OG SER A 21 2.593 -10.723 -3.053 1.00 0.00 O ATOM 0 H SER A 21 2.950 -8.832 -1.892 1.00 0.00 H new ATOM 0 HA SER A 21 0.374 -8.916 -3.027 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.550 -11.126 -1.320 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.619 -11.265 -2.798 1.00 0.00 H new ATOM 0 HG SER A 21 3.358 -10.786 -2.444 1.00 0.00 H new ATOM 323 N GLU A 22 0.434 -8.682 0.184 1.00 0.00 N ATOM 324 CA GLU A 22 -0.389 -8.545 1.375 1.00 0.00 C ATOM 325 C GLU A 22 -1.365 -7.390 1.206 1.00 0.00 C ATOM 326 O GLU A 22 -2.467 -7.402 1.769 1.00 0.00 O ATOM 327 CB GLU A 22 0.491 -8.305 2.604 1.00 0.00 C ATOM 328 CG GLU A 22 1.496 -9.414 2.862 1.00 0.00 C ATOM 329 CD GLU A 22 0.954 -10.493 3.775 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.120 -11.045 3.478 1.00 0.00 O ATOM 331 OE2 GLU A 22 1.597 -10.783 4.804 1.00 0.00 O ATOM 0 H GLU A 22 1.405 -8.394 0.307 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.950 -9.468 1.518 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.026 -7.364 2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.147 -8.194 3.481 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.789 -9.861 1.912 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.396 -8.987 3.305 1.00 0.00 H new ATOM 338 N CYS A 23 -0.963 -6.406 0.407 1.00 0.00 N ATOM 339 CA CYS A 23 -1.785 -5.235 0.167 1.00 0.00 C ATOM 340 C CYS A 23 -2.568 -5.396 -1.126 1.00 0.00 C ATOM 341 O CYS A 23 -2.033 -5.837 -2.141 1.00 0.00 O ATOM 342 CB CYS A 23 -0.920 -3.973 0.104 1.00 0.00 C ATOM 343 SG CYS A 23 0.087 -3.673 1.594 1.00 0.00 S ATOM 0 H CYS A 23 -0.069 -6.401 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.487 -5.134 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.258 -4.044 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.567 -3.112 -0.061 1.00 0.00 H new ATOM 348 N ILE A 24 -3.840 -5.034 -1.064 1.00 0.00 N ATOM 349 CA ILE A 24 -4.750 -5.117 -2.204 1.00 0.00 C ATOM 350 C ILE A 24 -4.201 -4.412 -3.448 1.00 0.00 C ATOM 351 O ILE A 24 -4.369 -4.888 -4.569 1.00 0.00 O ATOM 352 CB ILE A 24 -6.122 -4.517 -1.827 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.106 -4.621 -2.993 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.979 -3.068 -1.370 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.467 -4.047 -2.675 1.00 0.00 C ATOM 0 H ILE A 24 -4.276 -4.671 -0.216 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.858 -6.173 -2.451 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.521 -5.097 -0.995 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.692 -4.101 -3.857 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.217 -5.668 -3.274 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.960 -2.670 -1.111 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.327 -3.024 -0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.547 -2.473 -2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.118 -4.152 -3.543 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.900 -4.583 -1.830 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.367 -2.992 -2.422 1.00 0.00 H new ATOM 367 N THR A 25 -3.549 -3.284 -3.241 1.00 0.00 N ATOM 368 CA THR A 25 -2.989 -2.507 -4.337 1.00 0.00 C ATOM 369 C THR A 25 -1.594 -2.981 -4.755 1.00 0.00 C ATOM 370 O THR A 25 -1.029 -2.464 -5.718 1.00 0.00 O ATOM 371 CB THR A 25 -2.920 -1.023 -3.950 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.922 -0.900 -2.519 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.095 -0.255 -4.533 1.00 0.00 C ATOM 0 H THR A 25 -3.392 -2.880 -2.317 1.00 0.00 H new ATOM 0 HA THR A 25 -3.654 -2.651 -5.189 1.00 0.00 H new ATOM 0 HB THR A 25 -2.000 -0.601 -4.355 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.876 0.047 -2.272 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.023 0.794 -4.245 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.078 -0.334 -5.620 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.027 -0.673 -4.153 1.00 0.00 H new ATOM 381 N ARG A 26 -1.055 -3.970 -4.036 1.00 0.00 N ATOM 382 CA ARG A 26 0.280 -4.514 -4.314 1.00 0.00 C ATOM 383 C ARG A 26 1.333 -3.402 -4.369 1.00 0.00 C ATOM 384 O ARG A 26 2.008 -3.208 -5.379 1.00 0.00 O ATOM 385 CB ARG A 26 0.287 -5.325 -5.616 1.00 0.00 C ATOM 386 CG ARG A 26 1.593 -6.072 -5.837 1.00 0.00 C ATOM 387 CD ARG A 26 1.501 -7.088 -6.962 1.00 0.00 C ATOM 388 NE ARG A 26 2.728 -7.884 -7.056 1.00 0.00 N ATOM 389 CZ ARG A 26 3.074 -8.820 -6.167 1.00 0.00 C ATOM 390 NH1 ARG A 26 2.241 -9.141 -5.185 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.246 -9.440 -6.265 1.00 0.00 N ATOM 0 H ARG A 26 -1.528 -4.415 -3.249 1.00 0.00 H new ATOM 0 HA ARG A 26 0.537 -5.184 -3.493 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.536 -6.039 -5.599 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.110 -4.655 -6.457 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.383 -5.356 -6.063 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.877 -6.580 -4.916 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.649 -7.746 -6.793 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.324 -6.574 -7.907 1.00 0.00 H new ATOM 0 HE ARG A 26 3.353 -7.714 -7.844 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.338 -8.673 -5.109 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.504 -9.855 -4.506 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.887 -9.202 -7.022 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.504 -10.153 -5.583 1.00 0.00 H new ATOM 405 N LEU A 27 1.451 -2.668 -3.276 1.00 0.00 N ATOM 406 CA LEU A 27 2.424 -1.593 -3.176 1.00 0.00 C ATOM 407 C LEU A 27 2.881 -1.469 -1.731 1.00 0.00 C ATOM 408 O LEU A 27 2.293 -0.738 -0.930 1.00 0.00 O ATOM 409 CB LEU A 27 1.839 -0.272 -3.683 1.00 0.00 C ATOM 410 CG LEU A 27 2.855 0.667 -4.339 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.186 1.529 -5.396 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.532 1.535 -3.292 1.00 0.00 C ATOM 0 H LEU A 27 0.881 -2.798 -2.440 1.00 0.00 H new ATOM 0 HA LEU A 27 3.283 -1.827 -3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.050 -0.492 -4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.372 0.248 -2.847 1.00 0.00 H new ATOM 0 HG LEU A 27 3.617 0.059 -4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.926 2.189 -5.849 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.750 0.890 -6.164 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.401 2.128 -4.934 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.251 2.196 -3.777 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.782 2.132 -2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.050 0.900 -2.573 1.00 0.00 H new ATOM 424 N CYS A 28 3.928 -2.203 -1.412 1.00 0.00 N ATOM 425 CA CYS A 28 4.479 -2.236 -0.071 1.00 0.00 C ATOM 426 C CYS A 28 5.516 -1.129 0.127 1.00 0.00 C ATOM 427 O CYS A 28 6.723 -1.366 0.078 1.00 0.00 O ATOM 428 CB CYS A 28 5.093 -3.617 0.175 1.00 0.00 C ATOM 429 SG CYS A 28 5.227 -4.082 1.928 1.00 0.00 S ATOM 0 H CYS A 28 4.423 -2.796 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 28 3.683 -2.059 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.491 -4.365 -0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.087 -3.643 -0.272 1.00 0.00 H new ATOM 434 N ARG A 29 5.037 0.085 0.372 1.00 0.00 N ATOM 435 CA ARG A 29 5.921 1.225 0.564 1.00 0.00 C ATOM 436 C ARG A 29 5.886 1.690 2.016 1.00 0.00 C ATOM 437 O ARG A 29 4.812 1.818 2.611 1.00 0.00 O ATOM 438 CB ARG A 29 5.530 2.370 -0.375 1.00 0.00 C ATOM 439 CG ARG A 29 6.641 3.390 -0.589 1.00 0.00 C ATOM 440 CD ARG A 29 6.446 4.179 -1.877 1.00 0.00 C ATOM 441 NE ARG A 29 5.228 4.990 -1.852 1.00 0.00 N ATOM 442 CZ ARG A 29 5.166 6.258 -2.273 1.00 0.00 C ATOM 443 NH1 ARG A 29 6.243 6.861 -2.757 1.00 0.00 N ATOM 444 NH2 ARG A 29 4.017 6.917 -2.219 1.00 0.00 N ATOM 0 H ARG A 29 4.043 0.304 0.442 1.00 0.00 H new ATOM 0 HA ARG A 29 6.939 0.916 0.326 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.239 1.954 -1.340 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.655 2.878 0.030 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.671 4.077 0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.603 2.878 -0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.308 4.827 -2.038 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.404 3.489 -2.720 1.00 0.00 H new ATOM 0 HE ARG A 29 4.375 4.562 -1.492 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.129 6.358 -2.811 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.186 7.828 -3.076 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.182 6.457 -1.857 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.968 7.884 -2.540 1.00 0.00 H new ATOM 458 N LYS A 30 7.068 1.952 2.576 1.00 0.00 N ATOM 459 CA LYS A 30 7.204 2.393 3.971 1.00 0.00 C ATOM 460 C LYS A 30 6.707 1.298 4.907 1.00 0.00 C ATOM 461 O LYS A 30 6.217 1.575 6.000 1.00 0.00 O ATOM 462 CB LYS A 30 6.429 3.693 4.242 1.00 0.00 C ATOM 463 CG LYS A 30 6.489 4.711 3.111 1.00 0.00 C ATOM 464 CD LYS A 30 5.536 5.875 3.351 1.00 0.00 C ATOM 465 CE LYS A 30 4.137 5.406 3.749 1.00 0.00 C ATOM 466 NZ LYS A 30 3.528 4.495 2.735 1.00 0.00 N ATOM 0 H LYS A 30 7.956 1.866 2.081 1.00 0.00 H new ATOM 0 HA LYS A 30 8.260 2.591 4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.385 3.445 4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.821 4.153 5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.507 5.088 3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.239 4.224 2.169 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.939 6.516 4.135 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.470 6.480 2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.189 4.892 4.709 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.492 6.274 3.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.521 4.355 2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.621 4.917 1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.017 3.578 2.754 1.00 0.00 H new ATOM 480 N ARG A 31 6.815 0.056 4.435 1.00 0.00 N ATOM 481 CA ARG A 31 6.383 -1.122 5.185 1.00 0.00 C ATOM 482 C ARG A 31 4.873 -1.093 5.434 1.00 0.00 C ATOM 483 O ARG A 31 4.364 -1.766 6.332 1.00 0.00 O ATOM 484 CB ARG A 31 7.145 -1.239 6.511 1.00 0.00 C ATOM 485 CG ARG A 31 7.341 -2.676 6.966 1.00 0.00 C ATOM 486 CD ARG A 31 8.128 -3.469 5.935 1.00 0.00 C ATOM 487 NE ARG A 31 8.179 -4.895 6.248 1.00 0.00 N ATOM 488 CZ ARG A 31 7.976 -5.861 5.351 1.00 0.00 C ATOM 489 NH1 ARG A 31 7.672 -5.553 4.093 1.00 0.00 N ATOM 490 NH2 ARG A 31 8.067 -7.136 5.710 1.00 0.00 N ATOM 0 H ARG A 31 7.206 -0.161 3.518 1.00 0.00 H new ATOM 0 HA ARG A 31 6.611 -2.001 4.582 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.120 -0.762 6.405 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.604 -0.691 7.283 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.867 -2.691 7.921 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.371 -3.146 7.129 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.676 -3.332 4.953 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.143 -3.076 5.876 1.00 0.00 H new ATOM 0 HE ARG A 31 8.382 -5.168 7.210 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.594 -4.576 3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.517 -6.294 3.410 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.293 -7.379 6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.911 -7.872 5.021 1.00 0.00 H new ATOM 504 N ARG A 32 4.156 -0.319 4.627 1.00 0.00 N ATOM 505 CA ARG A 32 2.712 -0.216 4.756 1.00 0.00 C ATOM 506 C ARG A 32 2.077 -0.173 3.380 1.00 0.00 C ATOM 507 O ARG A 32 2.768 0.003 2.377 1.00 0.00 O ATOM 508 CB ARG A 32 2.315 1.027 5.556 1.00 0.00 C ATOM 509 CG ARG A 32 2.536 0.890 7.054 1.00 0.00 C ATOM 510 CD ARG A 32 1.719 1.906 7.834 1.00 0.00 C ATOM 511 NE ARG A 32 0.279 1.693 7.675 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.651 2.291 8.422 1.00 0.00 C ATOM 513 NH1 ARG A 32 -0.294 3.139 9.382 1.00 0.00 N ATOM 514 NH2 ARG A 32 -1.936 2.040 8.207 1.00 0.00 N ATOM 0 H ARG A 32 4.554 0.246 3.877 1.00 0.00 H new ATOM 0 HA ARG A 32 2.353 -1.092 5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.886 1.880 5.191 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.263 1.245 5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.265 -0.117 7.372 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.594 1.022 7.280 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.980 1.846 8.891 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.976 2.911 7.499 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.032 1.048 6.949 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.693 3.334 9.549 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.007 3.595 9.951 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.213 1.390 7.471 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.647 2.497 8.778 1.00 0.00 H new ATOM 528 N CYS A 33 0.771 -0.331 3.333 1.00 0.00 N ATOM 529 CA CYS A 33 0.061 -0.309 2.071 1.00 0.00 C ATOM 530 C CYS A 33 -0.137 1.126 1.597 1.00 0.00 C ATOM 531 O CYS A 33 -0.064 2.073 2.386 1.00 0.00 O ATOM 532 CB CYS A 33 -1.285 -1.017 2.206 1.00 0.00 C ATOM 533 SG CYS A 33 -1.171 -2.713 2.870 1.00 0.00 S ATOM 0 H CYS A 33 0.180 -0.476 4.152 1.00 0.00 H new ATOM 0 HA CYS A 33 0.658 -0.839 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.931 -0.426 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.764 -1.053 1.228 1.00 0.00 H new