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 USER MOD Single : A 21 SER OG : rot 102:sc= 1.2 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0734 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 169 N ARG A 11 -5.094 -6.879 2.588 1.00 0.00 N ATOM 170 CA ARG A 11 -4.547 -5.705 3.261 1.00 0.00 C ATOM 171 C ARG A 11 -5.008 -4.428 2.571 1.00 0.00 C ATOM 172 O ARG A 11 -4.674 -4.183 1.412 1.00 0.00 O ATOM 173 CB ARG A 11 -3.019 -5.760 3.308 1.00 0.00 C ATOM 174 CG ARG A 11 -2.435 -5.449 4.675 1.00 0.00 C ATOM 175 CD ARG A 11 -2.707 -6.568 5.670 1.00 0.00 C ATOM 176 NE ARG A 11 -1.793 -7.701 5.504 1.00 0.00 N ATOM 177 CZ ARG A 11 -2.180 -8.977 5.472 1.00 0.00 C ATOM 178 NH1 ARG A 11 -3.473 -9.285 5.540 1.00 0.00 N ATOM 179 NH2 ARG A 11 -1.277 -9.944 5.365 1.00 0.00 N ATOM 0 HA ARG A 11 -4.920 -5.703 4.285 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.691 -6.753 3.001 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.617 -5.053 2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.360 -5.295 4.585 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.860 -4.518 5.049 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.617 -6.178 6.684 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.734 -6.913 5.552 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.797 -7.501 5.407 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.170 -8.545 5.617 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.767 -10.262 5.515 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.285 -9.712 5.307 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.575 -10.919 5.341 1.00 0.00 H new ATOM 193 N PRO A 12 -5.804 -3.609 3.273 1.00 0.00 N ATOM 194 CA PRO A 12 -6.314 -2.351 2.733 1.00 0.00 C ATOM 195 C PRO A 12 -5.198 -1.336 2.526 1.00 0.00 C ATOM 196 O PRO A 12 -4.096 -1.509 3.040 1.00 0.00 O ATOM 197 CB PRO A 12 -7.296 -1.851 3.803 1.00 0.00 C ATOM 198 CG PRO A 12 -7.516 -3.010 4.716 1.00 0.00 C ATOM 199 CD PRO A 12 -6.268 -3.839 4.645 1.00 0.00 C ATOM 0 HA PRO A 12 -6.779 -2.488 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.886 -0.998 4.344 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.233 -1.523 3.353 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.702 -2.673 5.736 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.386 -3.589 4.408 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.529 -3.522 5.381 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.471 -4.893 4.832 1.00 0.00 H new ATOM 207 N ILE A 13 -5.489 -0.282 1.782 1.00 0.00 N ATOM 208 CA ILE A 13 -4.501 0.752 1.505 1.00 0.00 C ATOM 209 C ILE A 13 -3.978 1.386 2.792 1.00 0.00 C ATOM 210 O ILE A 13 -2.772 1.489 2.998 1.00 0.00 O ATOM 211 CB ILE A 13 -5.076 1.835 0.561 1.00 0.00 C ATOM 212 CG1 ILE A 13 -4.151 3.052 0.504 1.00 0.00 C ATOM 213 CG2 ILE A 13 -6.484 2.241 0.988 1.00 0.00 C ATOM 214 CD1 ILE A 13 -4.474 4.004 -0.627 1.00 0.00 C ATOM 0 H ILE A 13 -6.402 -0.118 1.358 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.661 0.271 1.003 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.139 1.410 -0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.213 3.590 1.450 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.121 2.711 0.398 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.865 3.003 0.308 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.138 1.370 0.960 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.456 2.641 2.002 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.778 4.843 -0.606 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.384 3.481 -1.579 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.493 4.374 -0.511 1.00 0.00 H new ATOM 226 N GLY A 14 -4.885 1.777 3.665 1.00 0.00 N ATOM 227 CA GLY A 14 -4.488 2.382 4.919 1.00 0.00 C ATOM 228 C GLY A 14 -4.135 1.350 5.972 1.00 0.00 C ATOM 229 O GLY A 14 -4.598 1.436 7.107 1.00 0.00 O ATOM 0 H GLY A 14 -5.892 1.688 3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.630 3.033 4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.298 3.012 5.288 1.00 0.00 H new ATOM 233 N ALA A 15 -3.323 0.364 5.600 1.00 0.00 N ATOM 234 CA ALA A 15 -2.932 -0.680 6.546 1.00 0.00 C ATOM 235 C ALA A 15 -1.435 -0.966 6.500 1.00 0.00 C ATOM 236 O ALA A 15 -0.731 -0.500 5.606 1.00 0.00 O ATOM 237 CB ALA A 15 -3.702 -1.955 6.268 1.00 0.00 C ATOM 0 H ALA A 15 -2.927 0.265 4.665 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.171 -0.314 7.545 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.401 -2.724 6.979 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.770 -1.764 6.370 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.489 -2.295 5.255 1.00 0.00 H new ATOM 243 N SER A 16 -0.961 -1.734 7.477 1.00 0.00 N ATOM 244 CA SER A 16 0.444 -2.106 7.556 1.00 0.00 C ATOM 245 C SER A 16 0.718 -3.316 6.664 1.00 0.00 C ATOM 246 O SER A 16 -0.206 -4.055 6.326 1.00 0.00 O ATOM 247 CB SER A 16 0.825 -2.401 9.008 1.00 0.00 C ATOM 248 OG SER A 16 0.183 -1.492 9.889 1.00 0.00 O ATOM 0 H SER A 16 -1.536 -2.112 8.229 1.00 0.00 H new ATOM 0 HA SER A 16 1.055 -1.276 7.202 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.543 -3.423 9.263 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.906 -2.329 9.127 1.00 0.00 H new ATOM 0 HG SER A 16 0.437 -1.697 10.813 1.00 0.00 H new ATOM 254 N CYS A 17 1.978 -3.534 6.301 1.00 0.00 N ATOM 255 CA CYS A 17 2.320 -4.634 5.409 1.00 0.00 C ATOM 256 C CYS A 17 3.809 -4.942 5.415 1.00 0.00 C ATOM 257 O CYS A 17 4.631 -4.165 5.904 1.00 0.00 O ATOM 258 CB CYS A 17 1.862 -4.263 3.998 1.00 0.00 C ATOM 259 SG CYS A 17 2.852 -4.930 2.628 1.00 0.00 S ATOM 0 H CYS A 17 2.771 -2.970 6.607 1.00 0.00 H new ATOM 0 HA CYS A 17 1.815 -5.535 5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.833 -4.601 3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.853 -3.176 3.916 1.00 0.00 H new ATOM 264 N ARG A 18 4.124 -6.096 4.874 1.00 0.00 N ATOM 265 CA ARG A 18 5.487 -6.571 4.754 1.00 0.00 C ATOM 266 C ARG A 18 5.783 -6.908 3.290 1.00 0.00 C ATOM 267 O ARG A 18 6.920 -6.781 2.832 1.00 0.00 O ATOM 268 CB ARG A 18 5.696 -7.797 5.667 1.00 0.00 C ATOM 269 CG ARG A 18 6.426 -8.974 5.021 1.00 0.00 C ATOM 270 CD ARG A 18 7.930 -8.734 4.903 1.00 0.00 C ATOM 271 NE ARG A 18 8.603 -9.837 4.206 1.00 0.00 N ATOM 272 CZ ARG A 18 8.463 -10.082 2.897 1.00 0.00 C ATOM 273 NH1 ARG A 18 7.769 -9.254 2.135 1.00 0.00 N ATOM 274 NH2 ARG A 18 9.045 -11.138 2.341 1.00 0.00 N ATOM 0 H ARG A 18 3.431 -6.743 4.498 1.00 0.00 H new ATOM 0 HA ARG A 18 6.181 -5.793 5.073 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.256 -7.482 6.548 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.722 -8.141 6.015 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.250 -9.874 5.610 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.011 -9.155 4.029 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.109 -7.802 4.367 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.359 -8.617 5.898 1.00 0.00 H new ATOM 0 HE ARG A 18 9.211 -10.451 4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.338 -8.425 2.544 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.665 -9.444 1.138 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.605 -11.771 2.912 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.932 -11.316 1.343 1.00 0.00 H new ATOM 288 N ASP A 19 4.749 -7.310 2.556 1.00 0.00 N ATOM 289 CA ASP A 19 4.897 -7.684 1.150 1.00 0.00 C ATOM 290 C ASP A 19 3.753 -7.123 0.321 1.00 0.00 C ATOM 291 O ASP A 19 2.600 -7.159 0.750 1.00 0.00 O ATOM 292 CB ASP A 19 4.918 -9.206 0.998 1.00 0.00 C ATOM 293 CG ASP A 19 5.568 -9.640 -0.297 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.877 -9.651 -1.334 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.778 -9.966 -0.273 1.00 0.00 O ATOM 0 H ASP A 19 3.796 -7.386 2.912 1.00 0.00 H new ATOM 0 HA ASP A 19 5.840 -7.269 0.795 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.455 -9.646 1.838 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.898 -9.588 1.037 1.00 0.00 H new ATOM 300 N ASP A 20 4.068 -6.629 -0.874 1.00 0.00 N ATOM 301 CA ASP A 20 3.058 -6.055 -1.763 1.00 0.00 C ATOM 302 C ASP A 20 1.901 -7.018 -1.959 1.00 0.00 C ATOM 303 O ASP A 20 0.744 -6.606 -2.024 1.00 0.00 O ATOM 304 CB ASP A 20 3.632 -5.740 -3.142 1.00 0.00 C ATOM 305 CG ASP A 20 5.017 -5.138 -3.115 1.00 0.00 C ATOM 306 OD1 ASP A 20 5.213 -4.142 -2.398 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.899 -5.651 -3.839 1.00 0.00 O ATOM 0 H ASP A 20 5.016 -6.614 -1.251 1.00 0.00 H new ATOM 0 HA ASP A 20 2.717 -5.136 -1.287 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.659 -6.657 -3.730 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.959 -5.052 -3.654 1.00 0.00 H new ATOM 312 N SER A 21 2.239 -8.302 -2.042 1.00 0.00 N ATOM 313 CA SER A 21 1.264 -9.370 -2.247 1.00 0.00 C ATOM 314 C SER A 21 0.143 -9.346 -1.205 1.00 0.00 C ATOM 315 O SER A 21 -0.949 -9.855 -1.453 1.00 0.00 O ATOM 316 CB SER A 21 1.980 -10.721 -2.217 1.00 0.00 C ATOM 317 OG SER A 21 3.200 -10.658 -2.938 1.00 0.00 O ATOM 0 H SER A 21 3.201 -8.633 -1.969 1.00 0.00 H new ATOM 0 HA SER A 21 0.797 -9.212 -3.219 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.176 -11.011 -1.185 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.337 -11.489 -2.647 1.00 0.00 H new ATOM 0 HG SER A 21 3.948 -10.583 -2.309 1.00 0.00 H new ATOM 323 N GLU A 22 0.411 -8.761 -0.043 1.00 0.00 N ATOM 324 CA GLU A 22 -0.588 -8.680 1.011 1.00 0.00 C ATOM 325 C GLU A 22 -1.559 -7.540 0.748 1.00 0.00 C ATOM 326 O GLU A 22 -2.751 -7.645 1.044 1.00 0.00 O ATOM 327 CB GLU A 22 0.064 -8.434 2.369 1.00 0.00 C ATOM 328 CG GLU A 22 1.146 -9.425 2.750 1.00 0.00 C ATOM 329 CD GLU A 22 1.764 -9.072 4.083 1.00 0.00 C ATOM 330 OE1 GLU A 22 2.702 -8.250 4.107 1.00 0.00 O ATOM 331 OE2 GLU A 22 1.285 -9.588 5.113 1.00 0.00 O ATOM 0 H GLU A 22 1.309 -8.338 0.191 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.118 -9.633 1.020 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.493 -7.432 2.373 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.711 -8.452 3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.724 -10.429 2.796 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.918 -9.439 1.980 1.00 0.00 H new ATOM 338 N CYS A 23 -1.041 -6.460 0.179 1.00 0.00 N ATOM 339 CA CYS A 23 -1.842 -5.275 -0.073 1.00 0.00 C ATOM 340 C CYS A 23 -2.741 -5.437 -1.285 1.00 0.00 C ATOM 341 O CYS A 23 -2.350 -6.001 -2.305 1.00 0.00 O ATOM 342 CB CYS A 23 -0.944 -4.051 -0.268 1.00 0.00 C ATOM 343 SG CYS A 23 0.097 -3.641 1.170 1.00 0.00 S ATOM 0 H CYS A 23 -0.068 -6.382 -0.116 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.477 -5.132 0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.299 -4.223 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.570 -3.191 -0.504 1.00 0.00 H new ATOM 348 N ILE A 24 -3.951 -4.920 -1.138 1.00 0.00 N ATOM 349 CA ILE A 24 -4.965 -4.947 -2.181 1.00 0.00 C ATOM 350 C ILE A 24 -4.470 -4.291 -3.471 1.00 0.00 C ATOM 351 O ILE A 24 -4.783 -4.739 -4.572 1.00 0.00 O ATOM 352 CB ILE A 24 -6.240 -4.239 -1.676 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.362 -4.324 -2.703 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.958 -2.785 -1.312 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.664 -3.786 -2.174 1.00 0.00 C ATOM 0 H ILE A 24 -4.261 -4.464 -0.280 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.189 -5.989 -2.412 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.565 -4.758 -0.774 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.077 -3.767 -3.595 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.497 -5.363 -3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.876 -2.314 -0.960 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.205 -2.746 -0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.592 -2.254 -2.191 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.431 -3.869 -2.944 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.965 -4.360 -1.298 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.539 -2.739 -1.897 1.00 0.00 H new ATOM 367 N THR A 25 -3.706 -3.224 -3.318 1.00 0.00 N ATOM 368 CA THR A 25 -3.148 -2.498 -4.451 1.00 0.00 C ATOM 369 C THR A 25 -1.820 -3.101 -4.919 1.00 0.00 C ATOM 370 O THR A 25 -1.238 -2.650 -5.905 1.00 0.00 O ATOM 371 CB THR A 25 -2.926 -1.026 -4.074 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.629 -0.932 -2.671 1.00 0.00 O ATOM 373 CG2 THR A 25 -4.156 -0.187 -4.394 1.00 0.00 C ATOM 0 H THR A 25 -3.454 -2.835 -2.409 1.00 0.00 H new ATOM 0 HA THR A 25 -3.864 -2.574 -5.269 1.00 0.00 H new ATOM 0 HB THR A 25 -2.090 -0.642 -4.658 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.485 0.007 -2.429 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.971 0.851 -4.117 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.368 -0.245 -5.462 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.011 -0.565 -3.833 1.00 0.00 H new ATOM 381 N ARG A 26 -1.364 -4.130 -4.200 1.00 0.00 N ATOM 382 CA ARG A 26 -0.103 -4.818 -4.494 1.00 0.00 C ATOM 383 C ARG A 26 1.059 -3.825 -4.566 1.00 0.00 C ATOM 384 O ARG A 26 1.853 -3.838 -5.506 1.00 0.00 O ATOM 385 CB ARG A 26 -0.205 -5.628 -5.796 1.00 0.00 C ATOM 386 CG ARG A 26 0.659 -6.886 -5.798 1.00 0.00 C ATOM 387 CD ARG A 26 1.570 -6.963 -7.017 1.00 0.00 C ATOM 388 NE ARG A 26 2.658 -5.991 -6.945 1.00 0.00 N ATOM 389 CZ ARG A 26 3.841 -6.225 -6.371 1.00 0.00 C ATOM 390 NH1 ARG A 26 4.135 -7.431 -5.892 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.732 -5.248 -6.272 1.00 0.00 N ATOM 0 H ARG A 26 -1.860 -4.511 -3.395 1.00 0.00 H new ATOM 0 HA ARG A 26 0.093 -5.513 -3.678 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.245 -5.911 -5.959 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.088 -4.994 -6.633 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.265 -6.908 -4.893 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.016 -7.765 -5.773 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.985 -7.968 -7.097 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.985 -6.787 -7.920 1.00 0.00 H new ATOM 0 HE ARG A 26 2.504 -5.072 -7.361 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.454 -8.187 -5.961 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.041 -7.599 -5.455 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.513 -4.320 -6.634 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.636 -5.425 -5.834 1.00 0.00 H new ATOM 405 N LEU A 27 1.144 -2.958 -3.569 1.00 0.00 N ATOM 406 CA LEU A 27 2.211 -1.970 -3.503 1.00 0.00 C ATOM 407 C LEU A 27 2.502 -1.624 -2.047 1.00 0.00 C ATOM 408 O LEU A 27 1.814 -0.800 -1.438 1.00 0.00 O ATOM 409 CB LEU A 27 1.839 -0.711 -4.297 1.00 0.00 C ATOM 410 CG LEU A 27 3.027 0.076 -4.862 1.00 0.00 C ATOM 411 CD1 LEU A 27 2.644 0.763 -6.163 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.528 1.096 -3.850 1.00 0.00 C ATOM 0 H LEU A 27 0.485 -2.918 -2.792 1.00 0.00 H new ATOM 0 HA LEU A 27 3.110 -2.393 -3.952 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.189 -1.000 -5.123 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.260 -0.051 -3.651 1.00 0.00 H new ATOM 0 HG LEU A 27 3.834 -0.628 -5.068 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.501 1.316 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.338 0.014 -6.893 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.819 1.452 -5.982 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.371 1.643 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.726 1.794 -3.610 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.846 0.582 -2.943 1.00 0.00 H new ATOM 424 N CYS A 28 3.497 -2.293 -1.488 1.00 0.00 N ATOM 425 CA CYS A 28 3.895 -2.080 -0.108 1.00 0.00 C ATOM 426 C CYS A 28 4.992 -1.020 -0.037 1.00 0.00 C ATOM 427 O CYS A 28 5.943 -1.046 -0.815 1.00 0.00 O ATOM 428 CB CYS A 28 4.376 -3.403 0.496 1.00 0.00 C ATOM 429 SG CYS A 28 4.259 -3.496 2.312 1.00 0.00 S ATOM 0 H CYS A 28 4.050 -2.997 -1.977 1.00 0.00 H new ATOM 0 HA CYS A 28 3.040 -1.723 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.793 -4.217 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.413 -3.565 0.203 1.00 0.00 H new ATOM 434 N ARG A 29 4.856 -0.081 0.886 1.00 0.00 N ATOM 435 CA ARG A 29 5.838 0.981 1.042 1.00 0.00 C ATOM 436 C ARG A 29 5.925 1.421 2.498 1.00 0.00 C ATOM 437 O ARG A 29 4.906 1.590 3.166 1.00 0.00 O ATOM 438 CB ARG A 29 5.480 2.174 0.150 1.00 0.00 C ATOM 439 CG ARG A 29 6.558 3.245 0.105 1.00 0.00 C ATOM 440 CD ARG A 29 6.181 4.385 -0.827 1.00 0.00 C ATOM 441 NE ARG A 29 7.160 5.471 -0.785 1.00 0.00 N ATOM 442 CZ ARG A 29 6.992 6.655 -1.367 1.00 0.00 C ATOM 443 NH1 ARG A 29 5.892 6.913 -2.062 1.00 0.00 N ATOM 444 NH2 ARG A 29 7.932 7.579 -1.255 1.00 0.00 N ATOM 0 H ARG A 29 4.074 -0.032 1.539 1.00 0.00 H new ATOM 0 HA ARG A 29 6.811 0.595 0.738 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.292 1.817 -0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.552 2.619 0.508 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.724 3.636 1.109 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.498 2.802 -0.224 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.100 4.008 -1.847 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.200 4.770 -0.551 1.00 0.00 H new ATOM 0 HE ARG A 29 8.029 5.310 -0.276 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.167 6.201 -2.153 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.771 7.824 -2.505 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.780 7.382 -0.724 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.808 8.489 -1.699 1.00 0.00 H new ATOM 458 N LYS A 30 7.154 1.577 2.986 1.00 0.00 N ATOM 459 CA LYS A 30 7.409 2.006 4.363 1.00 0.00 C ATOM 460 C LYS A 30 6.756 1.065 5.372 1.00 0.00 C ATOM 461 O LYS A 30 6.304 1.492 6.437 1.00 0.00 O ATOM 462 CB LYS A 30 6.916 3.440 4.579 1.00 0.00 C ATOM 463 CG LYS A 30 8.005 4.385 5.053 1.00 0.00 C ATOM 464 CD LYS A 30 8.841 4.904 3.893 1.00 0.00 C ATOM 465 CE LYS A 30 9.921 5.865 4.369 1.00 0.00 C ATOM 466 NZ LYS A 30 10.679 6.459 3.235 1.00 0.00 N ATOM 0 H LYS A 30 8.000 1.411 2.441 1.00 0.00 H new ATOM 0 HA LYS A 30 8.487 1.975 4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.498 3.817 3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.108 3.433 5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.554 5.225 5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.650 3.870 5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.303 4.065 3.372 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.195 5.408 3.175 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.464 6.662 4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.610 5.338 5.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.404 7.107 3.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.137 5.702 2.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.027 6.984 2.619 1.00 0.00 H new ATOM 480 N ARG A 31 6.720 -0.216 5.015 1.00 0.00 N ATOM 481 CA ARG A 31 6.136 -1.267 5.853 1.00 0.00 C ATOM 482 C ARG A 31 4.619 -1.096 5.981 1.00 0.00 C ATOM 483 O ARG A 31 4.009 -1.515 6.967 1.00 0.00 O ATOM 484 CB ARG A 31 6.799 -1.298 7.235 1.00 0.00 C ATOM 485 CG ARG A 31 6.758 -2.663 7.902 1.00 0.00 C ATOM 486 CD ARG A 31 7.555 -2.675 9.197 1.00 0.00 C ATOM 487 NE ARG A 31 8.974 -2.384 8.970 1.00 0.00 N ATOM 488 CZ ARG A 31 9.858 -2.160 9.944 1.00 0.00 C ATOM 489 NH1 ARG A 31 9.475 -2.200 11.216 1.00 0.00 N ATOM 490 NH2 ARG A 31 11.128 -1.898 9.645 1.00 0.00 N ATOM 0 H ARG A 31 7.097 -0.559 4.131 1.00 0.00 H new ATOM 0 HA ARG A 31 6.324 -2.223 5.364 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.838 -0.982 7.137 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.305 -0.573 7.881 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.723 -2.938 8.108 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.158 -3.414 7.221 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.139 -1.939 9.886 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.456 -3.650 9.675 1.00 0.00 H new ATOM 0 HE ARG A 31 9.306 -2.351 8.006 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.503 -2.402 11.450 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.153 -2.028 11.958 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.427 -1.868 8.670 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.803 -1.727 10.391 1.00 0.00 H new ATOM 504 N ARG A 32 4.019 -0.464 4.984 1.00 0.00 N ATOM 505 CA ARG A 32 2.580 -0.249 4.954 1.00 0.00 C ATOM 506 C ARG A 32 2.090 -0.334 3.521 1.00 0.00 C ATOM 507 O ARG A 32 2.892 -0.423 2.596 1.00 0.00 O ATOM 508 CB ARG A 32 2.210 1.117 5.543 1.00 0.00 C ATOM 509 CG ARG A 32 2.128 1.136 7.060 1.00 0.00 C ATOM 510 CD ARG A 32 3.329 1.834 7.674 1.00 0.00 C ATOM 511 NE ARG A 32 3.367 3.257 7.335 1.00 0.00 N ATOM 512 CZ ARG A 32 4.307 4.098 7.764 1.00 0.00 C ATOM 513 NH1 ARG A 32 5.311 3.649 8.510 1.00 0.00 N ATOM 514 NH2 ARG A 32 4.249 5.385 7.433 1.00 0.00 N ATOM 0 H ARG A 32 4.513 -0.087 4.176 1.00 0.00 H new ATOM 0 HA ARG A 32 2.104 -1.020 5.560 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.948 1.852 5.220 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.249 1.429 5.134 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.214 1.643 7.370 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.069 0.114 7.435 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.300 1.720 8.758 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.244 1.354 7.327 1.00 0.00 H new ATOM 0 HE ARG A 32 2.630 3.627 6.735 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.362 2.660 8.754 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.030 4.293 8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.485 5.728 6.851 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.969 6.029 7.761 1.00 0.00 H new ATOM 528 N CYS A 33 0.788 -0.314 3.332 1.00 0.00 N ATOM 529 CA CYS A 33 0.228 -0.365 1.996 1.00 0.00 C ATOM 530 C CYS A 33 0.163 1.038 1.414 1.00 0.00 C ATOM 531 O CYS A 33 0.203 2.030 2.146 1.00 0.00 O ATOM 532 CB CYS A 33 -1.160 -0.997 2.011 1.00 0.00 C ATOM 533 SG CYS A 33 -1.179 -2.760 2.482 1.00 0.00 S ATOM 0 H CYS A 33 0.099 -0.263 4.082 1.00 0.00 H new ATOM 0 HA CYS A 33 0.873 -0.984 1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.792 -0.441 2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.604 -0.893 1.021 1.00 0.00 H new