USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 212 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 17 CYS SG : rot 105:sc= -1.17! USER MOD Set 1.2: A 22 CYS SG : rot 142:sc= 0.0111 USER MOD Set 1.3: A 24 ASN :FLIP amide:sc= -1.79! C(o=-4.7!,f=-3.1!) USER MOD Set 1.4: A 26 ASN : amide:sc= -1.05 K(o=-3.1,f=-11!) USER MOD Set 1.5: A 33 CYS SG : rot 93:sc= 2.68 USER MOD Set 1.6: A 36 CYS SG : rot -53:sc= -1.82! USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.011 (180deg=-0.499) USER MOD Single : A 21 LYS NZ :NH3+ 154:sc= 1.2 (180deg=0.239) USER MOD Single : A 31 THR OG1 : rot 91:sc= 0.0571 USER MOD Single : A 32 SER OG : rot 180:sc=-0.00706 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 117:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 189 N ASP A 14 0.557 8.592 0.968 1.00 0.00 N ATOM 190 CA ASP A 14 0.245 7.329 0.319 1.00 0.00 C ATOM 191 C ASP A 14 0.021 6.218 1.331 1.00 0.00 C ATOM 192 O ASP A 14 0.207 6.406 2.537 1.00 0.00 O ATOM 193 CB ASP A 14 1.410 6.935 -0.593 1.00 0.00 C ATOM 194 CG ASP A 14 2.713 6.769 0.178 1.00 0.00 C ATOM 195 OD1 ASP A 14 3.156 7.740 0.832 1.00 0.00 O ATOM 196 OD2 ASP A 14 3.297 5.665 0.149 1.00 0.00 O ATOM 0 HA ASP A 14 -0.673 7.462 -0.254 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.170 6.002 -1.103 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.540 7.695 -1.363 1.00 0.00 H new ATOM 201 N TRP A 15 -0.384 5.059 0.826 1.00 0.00 N ATOM 202 CA TRP A 15 -0.515 3.866 1.641 1.00 0.00 C ATOM 203 C TRP A 15 -0.509 2.624 0.764 1.00 0.00 C ATOM 204 O TRP A 15 -0.841 2.684 -0.421 1.00 0.00 O ATOM 205 CB TRP A 15 -1.793 3.914 2.492 1.00 0.00 C ATOM 206 CG TRP A 15 -3.075 3.816 1.708 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.647 4.791 0.936 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.954 2.683 1.635 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.822 4.332 0.391 1.00 0.00 N ATOM 210 CE2 TRP A 15 -5.031 3.041 0.803 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.935 1.401 2.190 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -6.077 2.162 0.518 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.967 0.531 1.906 1.00 0.00 C ATOM 214 CH2 TRP A 15 -6.029 0.914 1.076 1.00 0.00 C ATOM 0 H TRP A 15 -0.629 4.924 -0.155 1.00 0.00 H new ATOM 0 HA TRP A 15 0.339 3.824 2.317 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.762 3.099 3.215 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.800 4.844 3.060 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.235 5.777 0.778 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.439 4.866 -0.221 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.123 1.095 2.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.896 2.457 -0.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.956 -0.462 2.330 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.824 0.211 0.873 1.00 0.00 H new ATOM 225 N ILE A 16 -0.093 1.511 1.336 1.00 0.00 N ATOM 226 CA ILE A 16 -0.157 0.236 0.648 1.00 0.00 C ATOM 227 C ILE A 16 -1.253 -0.605 1.275 1.00 0.00 C ATOM 228 O ILE A 16 -1.614 -0.368 2.429 1.00 0.00 O ATOM 229 CB ILE A 16 1.177 -0.536 0.717 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.782 -0.455 2.123 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.159 -0.005 -0.318 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.232 -1.794 2.670 1.00 0.00 C ATOM 0 H ILE A 16 0.294 1.464 2.278 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.367 0.434 -0.403 1.00 0.00 H new ATOM 0 HB ILE A 16 0.974 -1.583 0.493 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.634 0.225 2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.046 -0.024 2.802 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.093 -0.563 -0.253 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.735 -0.122 -1.315 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.353 1.051 -0.128 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.649 -1.658 3.668 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.379 -2.471 2.722 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.992 -2.218 2.014 1.00 0.00 H new ATOM 243 N CYS A 17 -1.783 -1.565 0.514 1.00 0.00 N ATOM 244 CA CYS A 17 -2.847 -2.442 0.994 1.00 0.00 C ATOM 245 C CYS A 17 -2.562 -2.927 2.418 1.00 0.00 C ATOM 246 O CYS A 17 -1.407 -3.175 2.779 1.00 0.00 O ATOM 247 CB CYS A 17 -2.997 -3.639 0.057 1.00 0.00 C ATOM 248 SG CYS A 17 -4.658 -4.399 0.061 1.00 0.00 S ATOM 0 H CYS A 17 -1.488 -1.754 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.777 -1.873 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.759 -3.322 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.264 -4.396 0.335 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.289 -4.068 -1.026 1.00 0.00 H new ATOM 253 N PRO A 18 -3.611 -3.066 3.248 1.00 0.00 N ATOM 254 CA PRO A 18 -3.452 -3.411 4.659 1.00 0.00 C ATOM 255 C PRO A 18 -2.832 -4.796 4.851 1.00 0.00 C ATOM 256 O PRO A 18 -2.269 -5.099 5.906 1.00 0.00 O ATOM 257 CB PRO A 18 -4.885 -3.388 5.211 1.00 0.00 C ATOM 258 CG PRO A 18 -5.678 -2.626 4.206 1.00 0.00 C ATOM 259 CD PRO A 18 -5.029 -2.910 2.885 1.00 0.00 C ATOM 0 HA PRO A 18 -2.780 -2.720 5.167 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.275 -4.398 5.337 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.923 -2.908 6.189 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.721 -2.943 4.207 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.669 -1.559 4.426 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.430 -3.812 2.422 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.178 -2.095 2.177 1.00 0.00 H new ATOM 267 N ASP A 19 -2.923 -5.622 3.815 1.00 0.00 N ATOM 268 CA ASP A 19 -2.421 -6.990 3.875 1.00 0.00 C ATOM 269 C ASP A 19 -1.210 -7.153 2.965 1.00 0.00 C ATOM 270 O ASP A 19 -1.116 -6.505 1.922 1.00 0.00 O ATOM 271 CB ASP A 19 -3.515 -7.985 3.471 1.00 0.00 C ATOM 272 CG ASP A 19 -3.297 -9.373 4.050 1.00 0.00 C ATOM 273 OD1 ASP A 19 -2.148 -9.718 4.389 1.00 0.00 O ATOM 274 OD2 ASP A 19 -4.279 -10.131 4.163 1.00 0.00 O ATOM 0 H ASP A 19 -3.341 -5.367 2.920 1.00 0.00 H new ATOM 0 HA ASP A 19 -2.121 -7.197 4.902 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.482 -7.607 3.802 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.554 -8.053 2.384 1.00 0.00 H new ATOM 279 N LYS A 20 -0.310 -8.048 3.345 1.00 0.00 N ATOM 280 CA LYS A 20 0.953 -8.227 2.639 1.00 0.00 C ATOM 281 C LYS A 20 0.783 -9.117 1.411 1.00 0.00 C ATOM 282 O LYS A 20 1.740 -9.364 0.677 1.00 0.00 O ATOM 283 CB LYS A 20 2.008 -8.822 3.578 1.00 0.00 C ATOM 284 CG LYS A 20 1.624 -10.174 4.158 1.00 0.00 C ATOM 285 CD LYS A 20 2.820 -10.866 4.788 1.00 0.00 C ATOM 286 CE LYS A 20 3.664 -11.582 3.744 1.00 0.00 C ATOM 287 NZ LYS A 20 4.882 -10.807 3.388 1.00 0.00 N ATOM 0 H LYS A 20 -0.432 -8.668 4.146 1.00 0.00 H new ATOM 0 HA LYS A 20 1.287 -7.246 2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.947 -8.924 3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.187 -8.124 4.396 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.842 -10.042 4.906 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.209 -10.805 3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.432 -10.132 5.311 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.476 -11.583 5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.955 -12.562 4.122 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.067 -11.751 2.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.632 -11.460 3.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.660 -10.148 2.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.207 -10.270 4.218 1.00 0.00 H new ATOM 301 N LYS A 21 -0.432 -9.606 1.198 1.00 0.00 N ATOM 302 CA LYS A 21 -0.739 -10.394 0.008 1.00 0.00 C ATOM 303 C LYS A 21 -0.877 -9.478 -1.205 1.00 0.00 C ATOM 304 O LYS A 21 -0.860 -9.925 -2.351 1.00 0.00 O ATOM 305 CB LYS A 21 -2.029 -11.187 0.207 1.00 0.00 C ATOM 306 CG LYS A 21 -2.087 -11.948 1.520 1.00 0.00 C ATOM 307 CD LYS A 21 -3.498 -12.422 1.820 1.00 0.00 C ATOM 308 CE LYS A 21 -3.527 -13.399 2.984 1.00 0.00 C ATOM 309 NZ LYS A 21 -3.520 -12.699 4.294 1.00 0.00 N ATOM 0 H LYS A 21 -1.220 -9.472 1.831 1.00 0.00 H new ATOM 0 HA LYS A 21 0.079 -11.094 -0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.876 -10.503 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.141 -11.893 -0.616 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.415 -12.805 1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.736 -11.308 2.330 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.129 -11.564 2.050 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.918 -12.899 0.934 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.417 -14.024 2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.665 -14.063 2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.968 -13.303 5.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.539 -12.497 4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.048 -11.807 4.214 1.00 0.00 H new ATOM 323 N CYS A 22 -1.016 -8.193 -0.926 1.00 0.00 N ATOM 324 CA CYS A 22 -1.136 -7.183 -1.955 1.00 0.00 C ATOM 325 C CYS A 22 0.120 -6.327 -1.982 1.00 0.00 C ATOM 326 O CYS A 22 1.036 -6.560 -2.772 1.00 0.00 O ATOM 327 CB CYS A 22 -2.339 -6.297 -1.659 1.00 0.00 C ATOM 328 SG CYS A 22 -3.554 -6.116 -3.004 1.00 0.00 S ATOM 0 H CYS A 22 -1.048 -7.823 0.024 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.266 -7.669 -2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.853 -6.697 -0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.976 -5.305 -1.389 1.00 0.00 H new ATOM 0 HG CYS A 22 -4.754 -6.100 -2.505 1.00 0.00 H new ATOM 333 N GLY A 23 0.159 -5.351 -1.087 1.00 0.00 N ATOM 334 CA GLY A 23 1.242 -4.396 -1.073 1.00 0.00 C ATOM 335 C GLY A 23 1.111 -3.401 -2.203 1.00 0.00 C ATOM 336 O GLY A 23 2.071 -2.722 -2.563 1.00 0.00 O ATOM 0 H GLY A 23 -0.547 -5.205 -0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.252 -3.868 -0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.194 -4.921 -1.156 1.00 0.00 H new ATOM 340 N ASN A 24 -0.094 -3.325 -2.759 1.00 0.00 N ATOM 341 CA ASN A 24 -0.391 -2.413 -3.853 1.00 0.00 C ATOM 342 C ASN A 24 -0.212 -0.973 -3.418 1.00 0.00 C ATOM 343 O ASN A 24 -0.667 -0.578 -2.340 1.00 0.00 O ATOM 344 CB ASN A 24 -1.823 -2.620 -4.344 1.00 0.00 C ATOM 345 CG ASN A 24 -2.216 -1.648 -5.443 1.00 0.00 C ATOM 346 OD1 ASN A 24 -2.950 -0.607 -5.084 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -1.865 -1.836 -6.606 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.888 -3.893 -2.464 1.00 0.00 H new ATOM 0 HA ASN A 24 0.305 -2.626 -4.665 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.932 -3.640 -4.712 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.509 -2.509 -3.505 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.299 -2.651 -6.843 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.140 -1.177 -7.334 1.00 0.00 H new ATOM 354 N VAL A 25 0.444 -0.193 -4.257 1.00 0.00 N ATOM 355 CA VAL A 25 0.654 1.210 -3.971 1.00 0.00 C ATOM 356 C VAL A 25 -0.594 2.010 -4.304 1.00 0.00 C ATOM 357 O VAL A 25 -0.780 2.480 -5.426 1.00 0.00 O ATOM 358 CB VAL A 25 1.869 1.788 -4.726 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.145 1.504 -3.954 1.00 0.00 C ATOM 360 CG2 VAL A 25 1.962 1.224 -6.138 1.00 0.00 C ATOM 0 H VAL A 25 0.840 -0.509 -5.142 1.00 0.00 H new ATOM 0 HA VAL A 25 0.865 1.290 -2.905 1.00 0.00 H new ATOM 0 HB VAL A 25 1.737 2.867 -4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.997 1.916 -4.495 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.084 1.965 -2.968 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.272 0.427 -3.844 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.828 1.651 -6.644 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.067 0.140 -6.091 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.058 1.477 -6.691 1.00 0.00 H new ATOM 370 N ASN A 26 -1.457 2.145 -3.317 1.00 0.00 N ATOM 371 CA ASN A 26 -2.695 2.871 -3.494 1.00 0.00 C ATOM 372 C ASN A 26 -2.436 4.364 -3.406 1.00 0.00 C ATOM 373 O ASN A 26 -2.068 4.868 -2.348 1.00 0.00 O ATOM 374 CB ASN A 26 -3.730 2.433 -2.456 1.00 0.00 C ATOM 375 CG ASN A 26 -4.486 1.194 -2.900 1.00 0.00 C ATOM 376 OD1 ASN A 26 -5.140 1.200 -3.940 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.392 0.121 -2.126 1.00 0.00 N ATOM 0 H ASN A 26 -1.322 1.760 -2.382 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.098 2.646 -4.482 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.231 2.234 -1.507 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.435 3.246 -2.281 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.873 -0.740 -2.387 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.839 0.157 -1.270 1.00 0.00 H new ATOM 384 N PHE A 27 -2.624 5.031 -4.553 1.00 0.00 N ATOM 385 CA PHE A 27 -2.350 6.464 -4.753 1.00 0.00 C ATOM 386 C PHE A 27 -2.273 7.271 -3.453 1.00 0.00 C ATOM 387 O PHE A 27 -1.182 7.576 -2.974 1.00 0.00 O ATOM 388 CB PHE A 27 -3.430 7.047 -5.667 1.00 0.00 C ATOM 389 CG PHE A 27 -3.289 8.523 -5.927 1.00 0.00 C ATOM 390 CD1 PHE A 27 -2.086 9.063 -6.361 1.00 0.00 C ATOM 391 CD2 PHE A 27 -4.367 9.372 -5.731 1.00 0.00 C ATOM 392 CE1 PHE A 27 -1.967 10.419 -6.596 1.00 0.00 C ATOM 393 CE2 PHE A 27 -4.251 10.727 -5.965 1.00 0.00 C ATOM 394 CZ PHE A 27 -3.051 11.250 -6.397 1.00 0.00 C ATOM 0 H PHE A 27 -2.981 4.576 -5.393 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.362 6.541 -5.207 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.408 6.518 -6.620 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.407 6.860 -5.221 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.235 8.417 -6.516 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.309 8.968 -5.391 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.027 10.828 -6.935 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.099 11.377 -5.810 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.959 12.310 -6.580 1.00 0.00 H new ATOM 404 N ALA A 28 -3.434 7.614 -2.899 1.00 0.00 N ATOM 405 CA ALA A 28 -3.511 8.417 -1.682 1.00 0.00 C ATOM 406 C ALA A 28 -4.962 8.563 -1.259 1.00 0.00 C ATOM 407 O ALA A 28 -5.375 8.051 -0.223 1.00 0.00 O ATOM 408 CB ALA A 28 -2.885 9.794 -1.889 1.00 0.00 C ATOM 0 H ALA A 28 -4.342 7.345 -3.278 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.951 7.908 -0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.957 10.369 -0.966 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.837 9.679 -2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.414 10.318 -2.685 1.00 0.00 H new ATOM 414 N ARG A 29 -5.738 9.236 -2.100 1.00 0.00 N ATOM 415 CA ARG A 29 -7.164 9.425 -1.858 1.00 0.00 C ATOM 416 C ARG A 29 -7.951 8.193 -2.304 1.00 0.00 C ATOM 417 O ARG A 29 -9.020 8.299 -2.904 1.00 0.00 O ATOM 418 CB ARG A 29 -7.659 10.673 -2.596 1.00 0.00 C ATOM 419 CG ARG A 29 -7.358 10.656 -4.085 1.00 0.00 C ATOM 420 CD ARG A 29 -8.557 11.105 -4.900 1.00 0.00 C ATOM 421 NE ARG A 29 -8.274 12.322 -5.657 1.00 0.00 N ATOM 422 CZ ARG A 29 -8.914 12.677 -6.771 1.00 0.00 C ATOM 423 NH1 ARG A 29 -9.864 11.895 -7.279 1.00 0.00 N ATOM 424 NH2 ARG A 29 -8.589 13.811 -7.381 1.00 0.00 N ATOM 0 H ARG A 29 -5.401 9.663 -2.963 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.323 9.563 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.735 10.767 -2.452 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.199 11.555 -2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.510 11.309 -4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.068 9.650 -4.387 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.848 10.310 -5.586 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.403 11.279 -4.236 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.540 12.940 -5.311 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.105 11.019 -6.815 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.350 12.172 -8.132 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.854 14.404 -6.997 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.075 14.089 -8.234 1.00 0.00 H new ATOM 438 N ARG A 30 -7.406 7.023 -2.010 1.00 0.00 N ATOM 439 CA ARG A 30 -8.042 5.769 -2.369 1.00 0.00 C ATOM 440 C ARG A 30 -8.571 5.089 -1.116 1.00 0.00 C ATOM 441 O ARG A 30 -7.803 4.551 -0.326 1.00 0.00 O ATOM 442 CB ARG A 30 -7.050 4.845 -3.088 1.00 0.00 C ATOM 443 CG ARG A 30 -6.903 5.138 -4.572 1.00 0.00 C ATOM 444 CD ARG A 30 -7.846 4.285 -5.406 1.00 0.00 C ATOM 445 NE ARG A 30 -7.258 3.909 -6.692 1.00 0.00 N ATOM 446 CZ ARG A 30 -7.318 4.662 -7.789 1.00 0.00 C ATOM 447 NH1 ARG A 30 -7.946 5.828 -7.765 1.00 0.00 N ATOM 448 NH2 ARG A 30 -6.754 4.242 -8.913 1.00 0.00 N ATOM 0 H ARG A 30 -6.518 6.918 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.870 5.977 -3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.074 4.934 -2.611 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.373 3.812 -2.962 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.105 6.193 -4.757 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.874 4.952 -4.880 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.106 3.384 -4.850 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.773 4.833 -5.578 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.772 3.014 -6.752 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.386 6.153 -6.904 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.989 6.401 -8.608 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.274 3.342 -8.938 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.800 4.819 -9.753 1.00 0.00 H new ATOM 462 N THR A 31 -9.880 5.139 -0.928 1.00 0.00 N ATOM 463 CA THR A 31 -10.509 4.524 0.230 1.00 0.00 C ATOM 464 C THR A 31 -10.606 3.012 0.066 1.00 0.00 C ATOM 465 O THR A 31 -10.926 2.286 1.008 1.00 0.00 O ATOM 466 CB THR A 31 -11.913 5.117 0.457 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.021 6.370 -0.239 1.00 0.00 O ATOM 468 CG2 THR A 31 -12.188 5.325 1.940 1.00 0.00 C ATOM 0 H THR A 31 -10.529 5.601 -1.565 1.00 0.00 H new ATOM 0 HA THR A 31 -9.886 4.736 1.099 1.00 0.00 H new ATOM 0 HB THR A 31 -12.652 4.414 0.071 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.367 6.214 -1.142 1.00 0.00 H new ATOM 0 HG21 THR A 31 -13.186 5.744 2.070 1.00 0.00 H new ATOM 0 HG22 THR A 31 -12.126 4.369 2.459 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.449 6.011 2.354 1.00 0.00 H new ATOM 476 N SER A 32 -10.332 2.542 -1.138 1.00 0.00 N ATOM 477 CA SER A 32 -10.319 1.121 -1.419 1.00 0.00 C ATOM 478 C SER A 32 -9.177 0.793 -2.376 1.00 0.00 C ATOM 479 O SER A 32 -8.816 1.611 -3.228 1.00 0.00 O ATOM 480 CB SER A 32 -11.662 0.685 -2.006 1.00 0.00 C ATOM 481 OG SER A 32 -12.740 1.345 -1.355 1.00 0.00 O ATOM 0 H SER A 32 -10.114 3.131 -1.942 1.00 0.00 H new ATOM 0 HA SER A 32 -10.161 0.574 -0.489 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.686 0.907 -3.073 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.775 -0.394 -1.902 1.00 0.00 H new ATOM 0 HG SER A 32 -13.588 1.052 -1.748 1.00 0.00 H new ATOM 487 N CYS A 33 -8.609 -0.392 -2.204 1.00 0.00 N ATOM 488 CA CYS A 33 -7.489 -0.863 -3.006 1.00 0.00 C ATOM 489 C CYS A 33 -7.814 -0.864 -4.498 1.00 0.00 C ATOM 490 O CYS A 33 -8.950 -1.122 -4.908 1.00 0.00 O ATOM 491 CB CYS A 33 -7.117 -2.273 -2.559 1.00 0.00 C ATOM 492 SG CYS A 33 -5.566 -2.943 -3.242 1.00 0.00 S ATOM 0 H CYS A 33 -8.916 -1.060 -1.497 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.652 -0.181 -2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.046 -2.281 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.931 -2.946 -2.830 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.587 -2.691 -2.424 1.00 0.00 H new ATOM 497 N ASP A 34 -6.797 -0.576 -5.291 1.00 0.00 N ATOM 498 CA ASP A 34 -6.906 -0.605 -6.745 1.00 0.00 C ATOM 499 C ASP A 34 -6.578 -1.998 -7.269 1.00 0.00 C ATOM 500 O ASP A 34 -6.897 -2.343 -8.407 1.00 0.00 O ATOM 501 CB ASP A 34 -5.946 0.421 -7.364 1.00 0.00 C ATOM 502 CG ASP A 34 -6.389 0.920 -8.729 1.00 0.00 C ATOM 503 OD1 ASP A 34 -7.418 0.448 -9.251 1.00 0.00 O ATOM 504 OD2 ASP A 34 -5.712 1.811 -9.282 1.00 0.00 O ATOM 0 H ASP A 34 -5.872 -0.315 -4.949 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.929 -0.353 -7.024 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.851 1.271 -6.689 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.956 -0.027 -7.454 1.00 0.00 H new ATOM 509 N ARG A 35 -5.955 -2.805 -6.420 1.00 0.00 N ATOM 510 CA ARG A 35 -5.510 -4.132 -6.816 1.00 0.00 C ATOM 511 C ARG A 35 -6.535 -5.194 -6.449 1.00 0.00 C ATOM 512 O ARG A 35 -6.826 -6.086 -7.246 1.00 0.00 O ATOM 513 CB ARG A 35 -4.177 -4.465 -6.159 1.00 0.00 C ATOM 514 CG ARG A 35 -3.289 -5.350 -7.012 1.00 0.00 C ATOM 515 CD ARG A 35 -1.877 -5.401 -6.459 1.00 0.00 C ATOM 516 NE ARG A 35 -1.677 -6.551 -5.578 1.00 0.00 N ATOM 517 CZ ARG A 35 -0.592 -7.324 -5.598 1.00 0.00 C ATOM 518 NH1 ARG A 35 0.449 -6.995 -6.353 1.00 0.00 N ATOM 519 NH2 ARG A 35 -0.526 -8.406 -4.834 1.00 0.00 N ATOM 0 H ARG A 35 -5.747 -2.562 -5.451 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.390 -4.127 -7.899 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.648 -3.538 -5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.364 -4.961 -5.206 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.704 -6.357 -7.051 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.269 -4.973 -8.035 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.166 -5.448 -7.284 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.669 -4.483 -5.910 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.413 -6.775 -4.908 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.420 -6.148 -6.920 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.278 -7.589 -6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.308 -8.650 -4.227 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.307 -8.994 -4.854 1.00 0.00 H new ATOM 533 N CYS A 36 -7.079 -5.106 -5.244 1.00 0.00 N ATOM 534 CA CYS A 36 -7.982 -6.140 -4.763 1.00 0.00 C ATOM 535 C CYS A 36 -9.312 -5.571 -4.267 1.00 0.00 C ATOM 536 O CYS A 36 -10.329 -6.267 -4.266 1.00 0.00 O ATOM 537 CB CYS A 36 -7.297 -6.944 -3.658 1.00 0.00 C ATOM 538 SG CYS A 36 -7.162 -6.069 -2.072 1.00 0.00 S ATOM 0 H CYS A 36 -6.914 -4.341 -4.590 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.216 -6.793 -5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.850 -7.870 -3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.298 -7.222 -3.993 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.608 -4.909 -2.262 1.00 0.00 H new ATOM 543 N GLY A 37 -9.302 -4.323 -3.829 1.00 0.00 N ATOM 544 CA GLY A 37 -10.520 -3.698 -3.344 1.00 0.00 C ATOM 545 C GLY A 37 -10.605 -3.687 -1.831 1.00 0.00 C ATOM 546 O GLY A 37 -11.675 -3.453 -1.262 1.00 0.00 O ATOM 0 H GLY A 37 -8.474 -3.729 -3.799 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.572 -2.674 -3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.382 -4.228 -3.749 1.00 0.00 H new ATOM 550 N ARG A 38 -9.479 -3.955 -1.180 1.00 0.00 N ATOM 551 CA ARG A 38 -9.398 -3.903 0.274 1.00 0.00 C ATOM 552 C ARG A 38 -9.715 -2.502 0.781 1.00 0.00 C ATOM 553 O ARG A 38 -9.360 -1.507 0.150 1.00 0.00 O ATOM 554 CB ARG A 38 -8.005 -4.311 0.744 1.00 0.00 C ATOM 555 CG ARG A 38 -8.020 -5.193 1.980 1.00 0.00 C ATOM 556 CD ARG A 38 -7.622 -6.619 1.644 1.00 0.00 C ATOM 557 NE ARG A 38 -6.291 -6.686 1.044 1.00 0.00 N ATOM 558 CZ ARG A 38 -5.769 -7.781 0.491 1.00 0.00 C ATOM 559 NH1 ARG A 38 -6.441 -8.926 0.495 1.00 0.00 N ATOM 560 NH2 ARG A 38 -4.569 -7.728 -0.068 1.00 0.00 N ATOM 0 H ARG A 38 -8.605 -4.212 -1.640 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.132 -4.600 0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -7.497 -4.838 -0.063 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -7.423 -3.414 0.954 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -7.336 -4.789 2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -9.016 -5.186 2.423 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -7.643 -7.225 2.550 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.352 -7.047 0.957 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.724 -5.838 1.049 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.365 -8.973 0.924 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.033 -9.758 0.069 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.048 -6.851 -0.074 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.167 -8.564 -0.492 1.00 0.00 H new ATOM 574 N GLU A 39 -10.382 -2.432 1.919 1.00 0.00 N ATOM 575 CA GLU A 39 -10.756 -1.154 2.509 1.00 0.00 C ATOM 576 C GLU A 39 -9.543 -0.438 3.089 1.00 0.00 C ATOM 577 O GLU A 39 -8.540 -1.071 3.436 1.00 0.00 O ATOM 578 CB GLU A 39 -11.808 -1.362 3.598 1.00 0.00 C ATOM 579 CG GLU A 39 -11.396 -2.353 4.674 1.00 0.00 C ATOM 580 CD GLU A 39 -12.425 -2.468 5.775 1.00 0.00 C ATOM 581 OE1 GLU A 39 -13.634 -2.525 5.464 1.00 0.00 O ATOM 582 OE2 GLU A 39 -12.030 -2.507 6.958 1.00 0.00 O ATOM 0 H GLU A 39 -10.678 -3.247 2.457 1.00 0.00 H new ATOM 0 HA GLU A 39 -11.175 -0.530 1.719 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.026 -0.402 4.067 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.732 -1.708 3.135 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.241 -3.333 4.222 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.442 -2.045 5.102 1.00 0.00 H new ATOM 589 N LYS A 40 -9.642 0.882 3.190 1.00 0.00 N ATOM 590 CA LYS A 40 -8.594 1.695 3.799 1.00 0.00 C ATOM 591 C LYS A 40 -8.570 1.510 5.315 1.00 0.00 C ATOM 592 O LYS A 40 -8.881 2.432 6.071 1.00 0.00 O ATOM 593 CB LYS A 40 -8.811 3.174 3.466 1.00 0.00 C ATOM 594 CG LYS A 40 -7.526 3.918 3.147 1.00 0.00 C ATOM 595 CD LYS A 40 -7.170 4.930 4.225 1.00 0.00 C ATOM 596 CE LYS A 40 -5.769 5.485 4.020 1.00 0.00 C ATOM 597 NZ LYS A 40 -5.314 6.297 5.181 1.00 0.00 N ATOM 0 H LYS A 40 -10.444 1.416 2.855 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.636 1.369 3.393 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.487 3.251 2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.303 3.660 4.309 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.711 3.203 3.038 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.631 4.430 2.190 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.892 5.746 4.213 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.237 4.459 5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.073 4.662 3.859 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.751 6.099 3.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.355 6.656 4.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.963 7.098 5.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.306 5.706 6.036 1.00 0.00 H new ATOM 611 N THR A 41 -8.203 0.318 5.751 1.00 0.00 N ATOM 612 CA THR A 41 -8.103 0.022 7.166 1.00 0.00 C ATOM 613 C THR A 41 -6.664 0.210 7.632 1.00 0.00 C ATOM 614 O THR A 41 -5.724 -0.278 7.004 1.00 0.00 O ATOM 615 CB THR A 41 -8.616 -1.410 7.481 1.00 0.00 C ATOM 616 OG1 THR A 41 -9.878 -1.332 8.158 1.00 0.00 O ATOM 617 CG2 THR A 41 -7.643 -2.215 8.339 1.00 0.00 C ATOM 0 H THR A 41 -7.968 -0.464 5.140 1.00 0.00 H new ATOM 0 HA THR A 41 -8.740 0.717 7.713 1.00 0.00 H new ATOM 0 HB THR A 41 -8.717 -1.926 6.526 1.00 0.00 H new ATOM 0 HG1 THR A 41 -10.573 -1.745 7.604 1.00 0.00 H new ATOM 0 HG21 THR A 41 -8.057 -3.206 8.525 1.00 0.00 H new ATOM 0 HG22 THR A 41 -6.691 -2.311 7.817 1.00 0.00 H new ATOM 0 HG23 THR A 41 -7.486 -1.703 9.288 1.00 0.00 H new