USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 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 97:sc= 1.26 USER MOD Set 1.2: A 20 LYS NZ :NH3+ 165:sc= -1.72! (180deg=-2.21) USER MOD Set 1.3: A 22 CYS SG : rot 149:sc= 2.27 USER MOD Set 1.4: A 33 CYS SG : rot -169:sc= 2.44 USER MOD Set 1.5: A 36 CYS SG : rot 126:sc= 1.21 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.161 X(o=-0.16,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.667 K(o=-0.67,f=-8.4!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0885 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0495 USER MOD ----------------------------------------------------------------- ATOM 189 N ASP A 14 1.025 8.236 0.488 1.00 0.00 N ATOM 190 CA ASP A 14 0.754 7.032 -0.282 1.00 0.00 C ATOM 191 C ASP A 14 0.847 5.808 0.615 1.00 0.00 C ATOM 192 O ASP A 14 1.635 5.771 1.565 1.00 0.00 O ATOM 193 CB ASP A 14 1.710 6.906 -1.480 1.00 0.00 C ATOM 194 CG ASP A 14 3.022 6.215 -1.152 1.00 0.00 C ATOM 195 OD1 ASP A 14 3.097 4.974 -1.261 1.00 0.00 O ATOM 196 OD2 ASP A 14 3.998 6.918 -0.813 1.00 0.00 O ATOM 0 HA ASP A 14 -0.259 7.101 -0.679 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.209 6.354 -2.275 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.923 7.902 -1.869 1.00 0.00 H new ATOM 201 N TRP A 15 0.027 4.821 0.326 1.00 0.00 N ATOM 202 CA TRP A 15 -0.015 3.612 1.120 1.00 0.00 C ATOM 203 C TRP A 15 -0.094 2.399 0.212 1.00 0.00 C ATOM 204 O TRP A 15 -0.163 2.532 -1.012 1.00 0.00 O ATOM 205 CB TRP A 15 -1.205 3.635 2.086 1.00 0.00 C ATOM 206 CG TRP A 15 -2.538 3.661 1.403 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.038 4.664 0.629 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.538 2.638 1.433 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.294 4.335 0.183 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.621 3.094 0.659 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.626 1.384 2.040 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.773 2.341 0.475 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.771 0.637 1.853 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.831 1.116 1.076 1.00 0.00 C ATOM 0 H TRP A 15 -0.624 4.833 -0.459 1.00 0.00 H new ATOM 0 HA TRP A 15 0.899 3.554 1.711 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.155 2.758 2.731 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.121 4.510 2.731 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.522 5.584 0.400 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -4.887 4.920 -0.407 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.814 1.006 2.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.594 2.711 -0.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.850 -0.336 2.315 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.713 0.505 0.949 1.00 0.00 H new ATOM 225 N ILE A 16 -0.095 1.225 0.815 1.00 0.00 N ATOM 226 CA ILE A 16 -0.095 -0.010 0.067 1.00 0.00 C ATOM 227 C ILE A 16 -1.421 -0.758 0.235 1.00 0.00 C ATOM 228 O ILE A 16 -2.445 -0.317 -0.274 1.00 0.00 O ATOM 229 CB ILE A 16 1.107 -0.885 0.482 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.275 -0.904 2.007 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.369 -0.348 -0.173 1.00 0.00 C ATOM 232 CD1 ILE A 16 1.490 -2.291 2.570 1.00 0.00 C ATOM 0 H ILE A 16 -0.096 1.105 1.828 1.00 0.00 H new ATOM 0 HA ILE A 16 0.008 0.226 -0.992 1.00 0.00 H new ATOM 0 HB ILE A 16 0.926 -1.907 0.151 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.122 -0.274 2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.390 -0.466 2.468 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.220 -0.964 0.118 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.256 -0.374 -1.257 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.537 0.679 0.149 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.601 -2.231 3.653 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.633 -2.919 2.327 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.391 -2.724 2.136 1.00 0.00 H new ATOM 243 N CYS A 17 -1.407 -1.867 0.957 1.00 0.00 N ATOM 244 CA CYS A 17 -2.608 -2.645 1.190 1.00 0.00 C ATOM 245 C CYS A 17 -2.666 -3.028 2.671 1.00 0.00 C ATOM 246 O CYS A 17 -1.643 -3.399 3.253 1.00 0.00 O ATOM 247 CB CYS A 17 -2.603 -3.882 0.278 1.00 0.00 C ATOM 248 SG CYS A 17 -4.248 -4.581 -0.103 1.00 0.00 S ATOM 0 H CYS A 17 -0.568 -2.249 1.394 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.498 -2.063 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.113 -3.619 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.998 -4.657 0.748 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.658 -4.125 -1.249 1.00 0.00 H new ATOM 253 N PRO A 18 -3.853 -2.937 3.305 1.00 0.00 N ATOM 254 CA PRO A 18 -3.993 -3.108 4.760 1.00 0.00 C ATOM 255 C PRO A 18 -3.589 -4.502 5.222 1.00 0.00 C ATOM 256 O PRO A 18 -3.173 -4.696 6.367 1.00 0.00 O ATOM 257 CB PRO A 18 -5.489 -2.884 5.014 1.00 0.00 C ATOM 258 CG PRO A 18 -5.999 -2.196 3.794 1.00 0.00 C ATOM 259 CD PRO A 18 -5.150 -2.685 2.658 1.00 0.00 C ATOM 0 HA PRO A 18 -3.346 -2.421 5.306 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.006 -3.830 5.177 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.650 -2.276 5.904 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.050 -2.430 3.625 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.926 -1.113 3.897 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.559 -3.589 2.207 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.069 -1.942 1.865 1.00 0.00 H new ATOM 267 N ASP A 19 -3.716 -5.459 4.320 1.00 0.00 N ATOM 268 CA ASP A 19 -3.382 -6.837 4.597 1.00 0.00 C ATOM 269 C ASP A 19 -2.855 -7.476 3.333 1.00 0.00 C ATOM 270 O ASP A 19 -2.815 -6.814 2.294 1.00 0.00 O ATOM 271 CB ASP A 19 -4.624 -7.578 5.071 1.00 0.00 C ATOM 272 CG ASP A 19 -4.294 -8.714 6.016 1.00 0.00 C ATOM 273 OD1 ASP A 19 -3.344 -8.577 6.809 1.00 0.00 O ATOM 274 OD2 ASP A 19 -4.985 -9.752 5.973 1.00 0.00 O ATOM 0 H ASP A 19 -4.056 -5.297 3.372 1.00 0.00 H new ATOM 0 HA ASP A 19 -2.622 -6.885 5.377 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -5.293 -6.877 5.570 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.160 -7.972 4.208 1.00 0.00 H new ATOM 279 N LYS A 20 -2.456 -8.748 3.414 1.00 0.00 N ATOM 280 CA LYS A 20 -2.018 -9.501 2.277 1.00 0.00 C ATOM 281 C LYS A 20 -0.658 -9.027 1.826 1.00 0.00 C ATOM 282 O LYS A 20 -0.274 -7.870 2.007 1.00 0.00 O ATOM 283 CB LYS A 20 -3.021 -9.399 1.134 1.00 0.00 C ATOM 284 CG LYS A 20 -4.374 -10.030 1.428 1.00 0.00 C ATOM 285 CD LYS A 20 -5.403 -8.977 1.826 1.00 0.00 C ATOM 286 CE LYS A 20 -6.029 -8.298 0.613 1.00 0.00 C ATOM 287 NZ LYS A 20 -5.043 -7.493 -0.158 1.00 0.00 N ATOM 0 H LYS A 20 -2.434 -9.273 4.288 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.946 -10.548 2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.169 -8.347 0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.596 -9.875 0.250 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.725 -10.570 0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.270 -10.761 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.186 -9.444 2.424 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.927 -8.226 2.456 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.465 -9.055 -0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.844 -7.652 0.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.437 -7.263 -1.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.835 -6.613 0.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.166 -8.039 -0.277 1.00 0.00 H new ATOM 301 N LYS A 21 0.073 -9.940 1.258 1.00 0.00 N ATOM 302 CA LYS A 21 1.347 -9.622 0.624 1.00 0.00 C ATOM 303 C LYS A 21 1.118 -8.936 -0.730 1.00 0.00 C ATOM 304 O LYS A 21 1.820 -9.196 -1.709 1.00 0.00 O ATOM 305 CB LYS A 21 2.208 -10.876 0.467 1.00 0.00 C ATOM 306 CG LYS A 21 1.497 -12.042 -0.198 1.00 0.00 C ATOM 307 CD LYS A 21 2.490 -12.981 -0.860 1.00 0.00 C ATOM 308 CE LYS A 21 2.934 -12.453 -2.213 1.00 0.00 C ATOM 309 NZ LYS A 21 4.399 -12.205 -2.266 1.00 0.00 N ATOM 0 H LYS A 21 -0.183 -10.926 1.214 1.00 0.00 H new ATOM 0 HA LYS A 21 1.886 -8.928 1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.093 -10.624 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.555 -11.190 1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.914 -12.588 0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.794 -11.667 -0.942 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.359 -13.108 -0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.037 -13.965 -0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.660 -13.169 -2.988 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.402 -11.527 -2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.656 -11.846 -3.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.658 -11.502 -1.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.908 -13.093 -2.083 1.00 0.00 H new ATOM 323 N CYS A 22 0.112 -8.070 -0.761 1.00 0.00 N ATOM 324 CA CYS A 22 -0.197 -7.255 -1.920 1.00 0.00 C ATOM 325 C CYS A 22 0.788 -6.105 -1.995 1.00 0.00 C ATOM 326 O CYS A 22 1.753 -6.142 -2.762 1.00 0.00 O ATOM 327 CB CYS A 22 -1.637 -6.727 -1.795 1.00 0.00 C ATOM 328 SG CYS A 22 -2.146 -5.443 -2.996 1.00 0.00 S ATOM 0 H CYS A 22 -0.516 -7.916 0.028 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.117 -7.847 -2.832 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.319 -7.572 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.766 -6.324 -0.790 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.418 -5.555 -3.238 1.00 0.00 H new ATOM 333 N GLY A 23 0.544 -5.100 -1.175 1.00 0.00 N ATOM 334 CA GLY A 23 1.425 -3.959 -1.122 1.00 0.00 C ATOM 335 C GLY A 23 1.324 -3.114 -2.372 1.00 0.00 C ATOM 336 O GLY A 23 2.326 -2.585 -2.857 1.00 0.00 O ATOM 0 H GLY A 23 -0.254 -5.054 -0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.180 -3.351 -0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.453 -4.299 -0.995 1.00 0.00 H new ATOM 340 N ASN A 24 0.114 -3.003 -2.897 1.00 0.00 N ATOM 341 CA ASN A 24 -0.133 -2.209 -4.097 1.00 0.00 C ATOM 342 C ASN A 24 0.003 -0.723 -3.782 1.00 0.00 C ATOM 343 O ASN A 24 -0.576 -0.236 -2.817 1.00 0.00 O ATOM 344 CB ASN A 24 -1.532 -2.517 -4.660 1.00 0.00 C ATOM 345 CG ASN A 24 -1.965 -1.556 -5.756 1.00 0.00 C ATOM 346 OD1 ASN A 24 -1.705 -1.787 -6.938 1.00 0.00 O ATOM 347 ND2 ASN A 24 -2.632 -0.476 -5.378 1.00 0.00 N ATOM 0 H ASN A 24 -0.717 -3.453 -2.512 1.00 0.00 H new ATOM 0 HA ASN A 24 0.608 -2.471 -4.852 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.542 -3.534 -5.053 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.258 -2.482 -3.848 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.949 0.198 -6.075 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.829 -0.318 -4.390 1.00 0.00 H new ATOM 354 N VAL A 25 0.757 -0.001 -4.602 1.00 0.00 N ATOM 355 CA VAL A 25 0.987 1.420 -4.365 1.00 0.00 C ATOM 356 C VAL A 25 -0.225 2.235 -4.791 1.00 0.00 C ATOM 357 O VAL A 25 -0.425 2.521 -5.973 1.00 0.00 O ATOM 358 CB VAL A 25 2.245 1.937 -5.094 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.478 1.709 -4.239 1.00 0.00 C ATOM 360 CG2 VAL A 25 2.414 1.278 -6.453 1.00 0.00 C ATOM 0 H VAL A 25 1.218 -0.373 -5.433 1.00 0.00 H new ATOM 0 HA VAL A 25 1.150 1.541 -3.294 1.00 0.00 H new ATOM 0 HB VAL A 25 2.119 3.007 -5.259 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.359 2.078 -4.765 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.369 2.242 -3.294 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.593 0.643 -4.043 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.310 1.667 -6.937 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.509 0.200 -6.325 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.544 1.494 -7.073 1.00 0.00 H new ATOM 370 N ASN A 26 -1.038 2.592 -3.812 1.00 0.00 N ATOM 371 CA ASN A 26 -2.272 3.314 -4.058 1.00 0.00 C ATOM 372 C ASN A 26 -2.007 4.808 -4.132 1.00 0.00 C ATOM 373 O ASN A 26 -1.057 5.298 -3.524 1.00 0.00 O ATOM 374 CB ASN A 26 -3.284 3.010 -2.951 1.00 0.00 C ATOM 375 CG ASN A 26 -4.021 1.706 -3.188 1.00 0.00 C ATOM 376 OD1 ASN A 26 -4.673 1.533 -4.212 1.00 0.00 O ATOM 377 ND2 ASN A 26 -3.916 0.777 -2.247 1.00 0.00 N ATOM 0 H ASN A 26 -0.861 2.390 -2.828 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.684 2.989 -5.013 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.768 2.964 -1.992 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.004 3.825 -2.886 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.387 -0.120 -2.361 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.364 0.960 -1.409 1.00 0.00 H new ATOM 384 N PHE A 27 -2.840 5.512 -4.898 1.00 0.00 N ATOM 385 CA PHE A 27 -2.734 6.960 -5.072 1.00 0.00 C ATOM 386 C PHE A 27 -2.587 7.679 -3.728 1.00 0.00 C ATOM 387 O PHE A 27 -1.481 8.040 -3.325 1.00 0.00 O ATOM 388 CB PHE A 27 -3.977 7.476 -5.812 1.00 0.00 C ATOM 389 CG PHE A 27 -3.907 8.925 -6.202 1.00 0.00 C ATOM 390 CD1 PHE A 27 -2.891 9.394 -7.021 1.00 0.00 C ATOM 391 CD2 PHE A 27 -4.868 9.819 -5.751 1.00 0.00 C ATOM 392 CE1 PHE A 27 -2.830 10.726 -7.378 1.00 0.00 C ATOM 393 CE2 PHE A 27 -4.812 11.152 -6.106 1.00 0.00 C ATOM 394 CZ PHE A 27 -3.793 11.607 -6.923 1.00 0.00 C ATOM 0 H PHE A 27 -3.611 5.092 -5.418 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.839 7.170 -5.658 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.125 6.877 -6.710 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.851 7.324 -5.179 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.139 8.709 -7.384 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.668 9.468 -5.116 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.031 11.079 -8.012 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.563 11.839 -5.746 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.750 12.649 -7.205 1.00 0.00 H new ATOM 404 N ALA A 28 -3.714 7.876 -3.057 1.00 0.00 N ATOM 405 CA ALA A 28 -3.763 8.524 -1.751 1.00 0.00 C ATOM 406 C ALA A 28 -5.207 8.582 -1.290 1.00 0.00 C ATOM 407 O ALA A 28 -5.570 8.010 -0.267 1.00 0.00 O ATOM 408 CB ALA A 28 -3.173 9.927 -1.797 1.00 0.00 C ATOM 0 H ALA A 28 -4.628 7.588 -3.406 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.164 7.943 -1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.227 10.377 -0.806 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.132 9.874 -2.115 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.737 10.536 -2.504 1.00 0.00 H new ATOM 414 N ARG A 29 -6.037 9.242 -2.091 1.00 0.00 N ATOM 415 CA ARG A 29 -7.459 9.360 -1.795 1.00 0.00 C ATOM 416 C ARG A 29 -8.217 8.128 -2.273 1.00 0.00 C ATOM 417 O ARG A 29 -9.194 8.222 -3.017 1.00 0.00 O ATOM 418 CB ARG A 29 -8.033 10.624 -2.431 1.00 0.00 C ATOM 419 CG ARG A 29 -7.770 11.880 -1.615 1.00 0.00 C ATOM 420 CD ARG A 29 -7.822 11.598 -0.120 1.00 0.00 C ATOM 421 NE ARG A 29 -6.902 12.447 0.628 1.00 0.00 N ATOM 422 CZ ARG A 29 -7.274 13.527 1.308 1.00 0.00 C ATOM 423 NH1 ARG A 29 -8.552 13.888 1.341 1.00 0.00 N ATOM 424 NH2 ARG A 29 -6.366 14.247 1.948 1.00 0.00 N ATOM 0 H ARG A 29 -5.747 9.705 -2.953 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.578 9.432 -0.714 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.605 10.749 -3.426 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.108 10.501 -2.560 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.792 12.286 -1.876 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.509 12.640 -1.868 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.837 11.755 0.244 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.577 10.551 0.060 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.913 12.197 0.630 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.251 13.336 0.844 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.834 14.717 1.864 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.384 13.973 1.918 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.648 15.076 2.471 1.00 0.00 H new ATOM 438 N ARG A 30 -7.733 6.974 -1.858 1.00 0.00 N ATOM 439 CA ARG A 30 -8.394 5.715 -2.129 1.00 0.00 C ATOM 440 C ARG A 30 -8.695 5.009 -0.821 1.00 0.00 C ATOM 441 O ARG A 30 -7.784 4.683 -0.064 1.00 0.00 O ATOM 442 CB ARG A 30 -7.510 4.829 -3.003 1.00 0.00 C ATOM 443 CG ARG A 30 -7.791 4.981 -4.487 1.00 0.00 C ATOM 444 CD ARG A 30 -9.131 4.368 -4.876 1.00 0.00 C ATOM 445 NE ARG A 30 -8.985 3.346 -5.911 1.00 0.00 N ATOM 446 CZ ARG A 30 -9.695 2.218 -5.959 1.00 0.00 C ATOM 447 NH1 ARG A 30 -10.638 1.976 -5.055 1.00 0.00 N ATOM 448 NH2 ARG A 30 -9.458 1.333 -6.920 1.00 0.00 N ATOM 0 H ARG A 30 -6.869 6.884 -1.323 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.326 5.911 -2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.464 5.069 -2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.655 3.787 -2.717 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.785 6.038 -4.751 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.994 4.505 -5.058 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.598 3.928 -3.995 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.799 5.152 -5.232 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.295 3.506 -6.645 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.824 2.655 -4.317 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.177 1.111 -5.099 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.736 1.518 -7.617 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.998 0.469 -6.962 1.00 0.00 H new ATOM 462 N THR A 31 -9.970 4.799 -0.544 1.00 0.00 N ATOM 463 CA THR A 31 -10.381 4.124 0.675 1.00 0.00 C ATOM 464 C THR A 31 -10.301 2.612 0.510 1.00 0.00 C ATOM 465 O THR A 31 -10.560 1.861 1.445 1.00 0.00 O ATOM 466 CB THR A 31 -11.815 4.519 1.075 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.442 5.244 0.005 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.805 5.368 2.339 1.00 0.00 C ATOM 0 H THR A 31 -10.740 5.087 -1.148 1.00 0.00 H new ATOM 0 HA THR A 31 -9.697 4.436 1.465 1.00 0.00 H new ATOM 0 HB THR A 31 -12.381 3.609 1.272 1.00 0.00 H new ATOM 0 HG1 THR A 31 -13.354 5.490 0.267 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.827 5.637 2.605 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.355 4.802 3.154 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.226 6.274 2.164 1.00 0.00 H new ATOM 476 N SER A 32 -9.960 2.173 -0.694 1.00 0.00 N ATOM 477 CA SER A 32 -9.815 0.755 -0.988 1.00 0.00 C ATOM 478 C SER A 32 -8.638 0.526 -1.931 1.00 0.00 C ATOM 479 O SER A 32 -8.245 1.431 -2.672 1.00 0.00 O ATOM 480 CB SER A 32 -11.106 0.211 -1.610 1.00 0.00 C ATOM 481 OG SER A 32 -12.240 0.604 -0.856 1.00 0.00 O ATOM 0 H SER A 32 -9.777 2.785 -1.489 1.00 0.00 H new ATOM 0 HA SER A 32 -9.622 0.223 -0.056 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.202 0.574 -2.633 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.059 -0.877 -1.661 1.00 0.00 H new ATOM 0 HG SER A 32 -13.051 0.246 -1.274 1.00 0.00 H new ATOM 487 N CYS A 33 -8.073 -0.677 -1.881 1.00 0.00 N ATOM 488 CA CYS A 33 -6.980 -1.058 -2.764 1.00 0.00 C ATOM 489 C CYS A 33 -7.398 -0.933 -4.222 1.00 0.00 C ATOM 490 O CYS A 33 -8.498 -1.335 -4.607 1.00 0.00 O ATOM 491 CB CYS A 33 -6.534 -2.499 -2.474 1.00 0.00 C ATOM 492 SG CYS A 33 -5.078 -3.065 -3.426 1.00 0.00 S ATOM 0 H CYS A 33 -8.359 -1.409 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.145 -0.383 -2.579 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -6.311 -2.587 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.368 -3.170 -2.681 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.930 -4.347 -3.271 1.00 0.00 H new ATOM 497 N ASP A 34 -6.506 -0.377 -5.022 1.00 0.00 N ATOM 498 CA ASP A 34 -6.719 -0.253 -6.457 1.00 0.00 C ATOM 499 C ASP A 34 -6.591 -1.611 -7.130 1.00 0.00 C ATOM 500 O ASP A 34 -6.937 -1.778 -8.297 1.00 0.00 O ATOM 501 CB ASP A 34 -5.706 0.725 -7.058 1.00 0.00 C ATOM 502 CG ASP A 34 -6.172 1.333 -8.368 1.00 0.00 C ATOM 503 OD1 ASP A 34 -7.322 1.826 -8.431 1.00 0.00 O ATOM 504 OD2 ASP A 34 -5.379 1.349 -9.331 1.00 0.00 O ATOM 0 H ASP A 34 -5.615 0.001 -4.699 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.725 0.130 -6.627 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.512 1.524 -6.342 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.761 0.206 -7.221 1.00 0.00 H new ATOM 509 N ARG A 35 -6.093 -2.580 -6.379 1.00 0.00 N ATOM 510 CA ARG A 35 -5.917 -3.927 -6.890 1.00 0.00 C ATOM 511 C ARG A 35 -6.930 -4.883 -6.270 1.00 0.00 C ATOM 512 O ARG A 35 -7.712 -5.517 -6.980 1.00 0.00 O ATOM 513 CB ARG A 35 -4.495 -4.412 -6.612 1.00 0.00 C ATOM 514 CG ARG A 35 -4.088 -5.605 -7.455 1.00 0.00 C ATOM 515 CD ARG A 35 -3.852 -6.839 -6.601 1.00 0.00 C ATOM 516 NE ARG A 35 -2.665 -6.701 -5.763 1.00 0.00 N ATOM 517 CZ ARG A 35 -1.447 -7.085 -6.127 1.00 0.00 C ATOM 518 NH1 ARG A 35 -1.241 -7.630 -7.323 1.00 0.00 N ATOM 519 NH2 ARG A 35 -0.433 -6.918 -5.295 1.00 0.00 N ATOM 0 H ARG A 35 -5.803 -2.456 -5.409 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.083 -3.908 -7.967 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.798 -3.594 -6.794 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.409 -4.676 -5.558 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.865 -5.814 -8.190 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.180 -5.367 -8.010 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.723 -7.016 -5.970 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.742 -7.711 -7.245 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.778 -6.283 -4.839 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.022 -7.755 -7.968 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.303 -7.922 -7.595 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.589 -6.496 -4.379 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.505 -7.211 -5.569 1.00 0.00 H new ATOM 533 N CYS A 36 -6.924 -4.976 -4.947 1.00 0.00 N ATOM 534 CA CYS A 36 -7.811 -5.894 -4.248 1.00 0.00 C ATOM 535 C CYS A 36 -9.226 -5.341 -4.134 1.00 0.00 C ATOM 536 O CYS A 36 -10.208 -6.078 -4.240 1.00 0.00 O ATOM 537 CB CYS A 36 -7.275 -6.169 -2.855 1.00 0.00 C ATOM 538 SG CYS A 36 -5.544 -6.709 -2.829 1.00 0.00 S ATOM 0 H CYS A 36 -6.316 -4.428 -4.338 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.849 -6.815 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.373 -5.265 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -7.892 -6.934 -2.383 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.862 -5.942 -2.031 1.00 0.00 H new ATOM 543 N GLY A 37 -9.320 -4.041 -3.915 1.00 0.00 N ATOM 544 CA GLY A 37 -10.597 -3.437 -3.607 1.00 0.00 C ATOM 545 C GLY A 37 -10.886 -3.528 -2.125 1.00 0.00 C ATOM 546 O GLY A 37 -12.005 -3.280 -1.683 1.00 0.00 O ATOM 0 H GLY A 37 -8.534 -3.392 -3.945 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.596 -2.393 -3.919 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.386 -3.937 -4.168 1.00 0.00 H new ATOM 550 N ARG A 38 -9.866 -3.904 -1.358 1.00 0.00 N ATOM 551 CA ARG A 38 -9.988 -4.008 0.087 1.00 0.00 C ATOM 552 C ARG A 38 -9.881 -2.629 0.709 1.00 0.00 C ATOM 553 O ARG A 38 -8.986 -1.860 0.370 1.00 0.00 O ATOM 554 CB ARG A 38 -8.906 -4.926 0.655 1.00 0.00 C ATOM 555 CG ARG A 38 -9.448 -5.958 1.620 1.00 0.00 C ATOM 556 CD ARG A 38 -9.365 -5.472 3.057 1.00 0.00 C ATOM 557 NE ARG A 38 -9.455 -6.581 3.998 1.00 0.00 N ATOM 558 CZ ARG A 38 -8.744 -6.676 5.121 1.00 0.00 C ATOM 559 NH1 ARG A 38 -7.954 -5.675 5.499 1.00 0.00 N ATOM 560 NH2 ARG A 38 -8.846 -7.762 5.878 1.00 0.00 N ATOM 0 H ARG A 38 -8.942 -4.142 -1.719 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.961 -4.437 0.326 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.402 -5.435 -0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.155 -4.321 1.163 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.485 -6.183 1.370 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.886 -6.886 1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.427 -4.939 3.209 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.170 -4.762 3.250 1.00 0.00 H new ATOM 0 HE ARG A 38 -10.106 -7.336 3.782 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.891 -4.832 4.929 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.411 -5.751 6.359 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -9.468 -8.521 5.599 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -8.303 -7.837 6.738 1.00 0.00 H new ATOM 574 N GLU A 39 -10.788 -2.329 1.615 1.00 0.00 N ATOM 575 CA GLU A 39 -10.871 -1.007 2.209 1.00 0.00 C ATOM 576 C GLU A 39 -9.789 -0.802 3.259 1.00 0.00 C ATOM 577 O GLU A 39 -9.230 -1.765 3.792 1.00 0.00 O ATOM 578 CB GLU A 39 -12.249 -0.788 2.846 1.00 0.00 C ATOM 579 CG GLU A 39 -13.342 -1.669 2.266 1.00 0.00 C ATOM 580 CD GLU A 39 -13.477 -2.988 2.996 1.00 0.00 C ATOM 581 OE1 GLU A 39 -12.692 -3.916 2.701 1.00 0.00 O ATOM 582 OE2 GLU A 39 -14.369 -3.108 3.859 1.00 0.00 O ATOM 0 H GLU A 39 -11.485 -2.989 1.960 1.00 0.00 H new ATOM 0 HA GLU A 39 -10.722 -0.281 1.410 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.177 -0.974 3.918 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.534 0.257 2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.292 -1.137 2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.129 -1.860 1.214 1.00 0.00 H new ATOM 589 N LYS A 40 -9.493 0.462 3.532 1.00 0.00 N ATOM 590 CA LYS A 40 -8.607 0.834 4.623 1.00 0.00 C ATOM 591 C LYS A 40 -9.326 0.598 5.945 1.00 0.00 C ATOM 592 O LYS A 40 -9.845 1.533 6.555 1.00 0.00 O ATOM 593 CB LYS A 40 -8.195 2.304 4.497 1.00 0.00 C ATOM 594 CG LYS A 40 -6.715 2.550 4.743 1.00 0.00 C ATOM 595 CD LYS A 40 -6.439 4.019 5.029 1.00 0.00 C ATOM 596 CE LYS A 40 -5.113 4.471 4.432 1.00 0.00 C ATOM 597 NZ LYS A 40 -4.248 5.150 5.435 1.00 0.00 N ATOM 0 H LYS A 40 -9.860 1.254 3.005 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.704 0.224 4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.452 2.659 3.499 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.775 2.896 5.205 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.378 1.944 5.584 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.142 2.233 3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.247 4.627 4.622 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.428 4.184 6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.586 3.608 4.025 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.303 5.149 3.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.357 5.440 4.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.738 5.989 5.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.044 4.496 6.217 1.00 0.00 H new ATOM 611 N THR A 41 -9.360 -0.667 6.350 1.00 0.00 N ATOM 612 CA THR A 41 -10.118 -1.121 7.508 1.00 0.00 C ATOM 613 C THR A 41 -9.914 -0.231 8.732 1.00 0.00 C ATOM 614 O THR A 41 -8.852 -0.253 9.358 1.00 0.00 O ATOM 615 CB THR A 41 -9.718 -2.564 7.857 1.00 0.00 C ATOM 616 OG1 THR A 41 -8.340 -2.777 7.511 1.00 0.00 O ATOM 617 CG2 THR A 41 -10.587 -3.563 7.106 1.00 0.00 C ATOM 0 H THR A 41 -8.854 -1.415 5.876 1.00 0.00 H new ATOM 0 HA THR A 41 -11.173 -1.070 7.239 1.00 0.00 H new ATOM 0 HB THR A 41 -9.861 -2.713 8.927 1.00 0.00 H new ATOM 0 HG1 THR A 41 -8.085 -3.696 7.735 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.286 -4.577 7.369 1.00 0.00 H new ATOM 0 HG22 THR A 41 -11.632 -3.413 7.378 1.00 0.00 H new ATOM 0 HG23 THR A 41 -10.467 -3.415 6.033 1.00 0.00 H new