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 -62:sc= -3.05! USER MOD Set 1.2: A 22 CYS SG : rot -61:sc= 2.34 USER MOD Set 1.3: A 24 ASN :FLIP amide:sc= -1.18 F(o=-2.8,f=-0.59) USER MOD Set 1.4: A 26 ASN : amide:sc= -0.489 K(o=-0.59,f=-9.2!) USER MOD Set 1.5: A 33 CYS SG : rot -170:sc= 1.22 USER MOD Set 1.6: A 36 CYS SG : rot 122:sc= 0.563 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -122:sc= 0.847 (180deg=-1.13!) USER MOD Single : A 31 THR OG1 : rot 180:sc=0.000579 USER MOD Single : A 32 SER OG : rot 172:sc= 0.236 USER MOD Single : A 40 LYS NZ :NH3+ 165:sc= 2.27 (180deg=2) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0392 USER MOD ----------------------------------------------------------------- ATOM 189 N ASP A 14 1.176 8.766 1.423 1.00 0.00 N ATOM 190 CA ASP A 14 0.358 7.812 0.690 1.00 0.00 C ATOM 191 C ASP A 14 0.303 6.495 1.447 1.00 0.00 C ATOM 192 O ASP A 14 0.798 6.391 2.570 1.00 0.00 O ATOM 193 CB ASP A 14 0.935 7.569 -0.709 1.00 0.00 C ATOM 194 CG ASP A 14 0.445 8.572 -1.735 1.00 0.00 C ATOM 195 OD1 ASP A 14 -0.759 8.562 -2.072 1.00 0.00 O ATOM 196 OD2 ASP A 14 1.269 9.381 -2.219 1.00 0.00 O ATOM 0 HA ASP A 14 -0.647 8.223 0.591 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.023 7.611 -0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.669 6.564 -1.036 1.00 0.00 H new ATOM 201 N TRP A 15 -0.282 5.489 0.822 1.00 0.00 N ATOM 202 CA TRP A 15 -0.330 4.156 1.394 1.00 0.00 C ATOM 203 C TRP A 15 -0.240 3.134 0.279 1.00 0.00 C ATOM 204 O TRP A 15 -0.591 3.424 -0.867 1.00 0.00 O ATOM 205 CB TRP A 15 -1.618 3.942 2.205 1.00 0.00 C ATOM 206 CG TRP A 15 -2.857 3.883 1.367 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.361 4.885 0.599 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.749 2.770 1.208 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.506 4.475 -0.027 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.770 3.177 0.326 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.784 1.472 1.721 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.813 2.333 -0.054 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.817 0.635 1.345 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.822 1.064 0.465 1.00 0.00 C ATOM 0 H TRP A 15 -0.734 5.572 -0.089 1.00 0.00 H new ATOM 0 HA TRP A 15 0.513 4.038 2.075 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.530 3.015 2.772 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.719 4.750 2.929 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.920 5.866 0.498 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.073 5.044 -0.656 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.017 1.128 2.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.585 2.666 -0.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.852 -0.371 1.737 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.615 0.384 0.192 1.00 0.00 H new ATOM 225 N ILE A 16 0.253 1.957 0.597 1.00 0.00 N ATOM 226 CA ILE A 16 0.303 0.893 -0.379 1.00 0.00 C ATOM 227 C ILE A 16 -0.928 0.010 -0.236 1.00 0.00 C ATOM 228 O ILE A 16 -1.907 0.177 -0.964 1.00 0.00 O ATOM 229 CB ILE A 16 1.594 0.050 -0.257 1.00 0.00 C ATOM 230 CG1 ILE A 16 2.051 -0.063 1.203 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.697 0.667 -1.104 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.571 -1.440 1.563 1.00 0.00 C ATOM 0 H ILE A 16 0.622 1.714 1.516 1.00 0.00 H new ATOM 0 HA ILE A 16 0.313 1.347 -1.370 1.00 0.00 H new ATOM 0 HB ILE A 16 1.378 -0.955 -0.619 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.833 0.673 1.390 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.216 0.185 1.858 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.603 0.068 -1.013 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.383 0.694 -2.147 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.896 1.682 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.877 -1.451 2.609 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.784 -2.178 1.407 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.426 -1.683 0.932 1.00 0.00 H new ATOM 243 N CYS A 17 -0.888 -0.881 0.738 1.00 0.00 N ATOM 244 CA CYS A 17 -1.973 -1.805 0.990 1.00 0.00 C ATOM 245 C CYS A 17 -2.022 -2.146 2.478 1.00 0.00 C ATOM 246 O CYS A 17 -0.993 -2.103 3.158 1.00 0.00 O ATOM 247 CB CYS A 17 -1.763 -3.059 0.151 1.00 0.00 C ATOM 248 SG CYS A 17 -2.453 -2.929 -1.528 1.00 0.00 S ATOM 0 H CYS A 17 -0.099 -0.983 1.377 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.924 -1.351 0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.695 -3.266 0.082 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.220 -3.908 0.659 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.741 -2.772 -1.457 1.00 0.00 H new ATOM 253 N PRO A 18 -3.212 -2.478 3.008 1.00 0.00 N ATOM 254 CA PRO A 18 -3.400 -2.734 4.434 1.00 0.00 C ATOM 255 C PRO A 18 -2.846 -4.090 4.860 1.00 0.00 C ATOM 256 O PRO A 18 -2.605 -4.341 6.043 1.00 0.00 O ATOM 257 CB PRO A 18 -4.925 -2.723 4.615 1.00 0.00 C ATOM 258 CG PRO A 18 -5.472 -2.215 3.327 1.00 0.00 C ATOM 259 CD PRO A 18 -4.475 -2.619 2.282 1.00 0.00 C ATOM 0 HA PRO A 18 -2.876 -1.995 5.040 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.302 -3.722 4.835 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.217 -2.082 5.446 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.453 -2.644 3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.597 -1.132 3.353 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.636 -3.640 1.935 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.517 -1.974 1.405 1.00 0.00 H new ATOM 267 N ASP A 19 -2.635 -4.954 3.882 1.00 0.00 N ATOM 268 CA ASP A 19 -2.296 -6.343 4.138 1.00 0.00 C ATOM 269 C ASP A 19 -0.973 -6.713 3.474 1.00 0.00 C ATOM 270 O ASP A 19 -0.492 -6.016 2.578 1.00 0.00 O ATOM 271 CB ASP A 19 -3.423 -7.228 3.599 1.00 0.00 C ATOM 272 CG ASP A 19 -3.398 -8.662 4.095 1.00 0.00 C ATOM 273 OD1 ASP A 19 -2.476 -9.043 4.840 1.00 0.00 O ATOM 274 OD2 ASP A 19 -4.313 -9.426 3.725 1.00 0.00 O ATOM 0 H ASP A 19 -2.693 -4.714 2.892 1.00 0.00 H new ATOM 0 HA ASP A 19 -2.182 -6.494 5.211 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.379 -6.781 3.871 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.372 -7.234 2.510 1.00 0.00 H new ATOM 279 N LYS A 20 -0.390 -7.813 3.919 1.00 0.00 N ATOM 280 CA LYS A 20 0.819 -8.344 3.309 1.00 0.00 C ATOM 281 C LYS A 20 0.435 -9.297 2.183 1.00 0.00 C ATOM 282 O LYS A 20 1.253 -9.642 1.335 1.00 0.00 O ATOM 283 CB LYS A 20 1.688 -9.062 4.345 1.00 0.00 C ATOM 284 CG LYS A 20 0.927 -10.055 5.209 1.00 0.00 C ATOM 285 CD LYS A 20 1.809 -10.623 6.304 1.00 0.00 C ATOM 286 CE LYS A 20 1.882 -12.138 6.235 1.00 0.00 C ATOM 287 NZ LYS A 20 2.713 -12.601 5.094 1.00 0.00 N ATOM 0 H LYS A 20 -0.737 -8.360 4.707 1.00 0.00 H new ATOM 0 HA LYS A 20 1.403 -7.518 2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.492 -9.587 3.829 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.155 -8.318 4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.062 -9.564 5.654 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.548 -10.866 4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.812 -10.206 6.217 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.422 -10.321 7.277 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.296 -12.524 7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.876 -12.546 6.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.738 -13.641 5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.304 -12.254 4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.680 -12.233 5.197 1.00 0.00 H new ATOM 301 N LYS A 21 -0.830 -9.714 2.187 1.00 0.00 N ATOM 302 CA LYS A 21 -1.383 -10.528 1.108 1.00 0.00 C ATOM 303 C LYS A 21 -1.985 -9.622 0.038 1.00 0.00 C ATOM 304 O LYS A 21 -2.625 -10.084 -0.908 1.00 0.00 O ATOM 305 CB LYS A 21 -2.455 -11.481 1.646 1.00 0.00 C ATOM 306 CG LYS A 21 -2.067 -12.161 2.950 1.00 0.00 C ATOM 307 CD LYS A 21 -3.291 -12.662 3.699 1.00 0.00 C ATOM 308 CE LYS A 21 -3.146 -12.467 5.199 1.00 0.00 C ATOM 309 NZ LYS A 21 -3.933 -11.308 5.682 1.00 0.00 N ATOM 0 H LYS A 21 -1.494 -9.499 2.931 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.580 -11.122 0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.380 -10.925 1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.661 -12.244 0.895 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.399 -12.996 2.742 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.516 -11.461 3.578 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.176 -12.133 3.346 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.444 -13.719 3.482 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.473 -13.369 5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.095 -12.321 5.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.300 -10.630 6.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.399 -10.845 4.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.653 -11.635 6.358 1.00 0.00 H new ATOM 323 N CYS A 22 -1.774 -8.325 0.216 1.00 0.00 N ATOM 324 CA CYS A 22 -2.254 -7.318 -0.708 1.00 0.00 C ATOM 325 C CYS A 22 -1.113 -6.919 -1.650 1.00 0.00 C ATOM 326 O CYS A 22 -0.923 -7.515 -2.713 1.00 0.00 O ATOM 327 CB CYS A 22 -2.721 -6.101 0.098 1.00 0.00 C ATOM 328 SG CYS A 22 -4.474 -5.662 -0.059 1.00 0.00 S ATOM 0 H CYS A 22 -1.262 -7.944 1.012 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.084 -7.705 -1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.507 -6.284 1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.124 -5.240 -0.204 1.00 0.00 H new ATOM 0 HG CYS A 22 -4.737 -5.362 -1.296 1.00 0.00 H new ATOM 333 N GLY A 23 -0.356 -5.918 -1.226 1.00 0.00 N ATOM 334 CA GLY A 23 0.848 -5.509 -1.928 1.00 0.00 C ATOM 335 C GLY A 23 0.593 -4.788 -3.243 1.00 0.00 C ATOM 336 O GLY A 23 1.091 -5.203 -4.293 1.00 0.00 O ATOM 0 H GLY A 23 -0.559 -5.370 -0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.430 -4.857 -1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.458 -6.391 -2.123 1.00 0.00 H new ATOM 340 N ASN A 24 -0.178 -3.717 -3.186 1.00 0.00 N ATOM 341 CA ASN A 24 -0.395 -2.851 -4.338 1.00 0.00 C ATOM 342 C ASN A 24 -0.004 -1.419 -3.977 1.00 0.00 C ATOM 343 O ASN A 24 0.237 -1.117 -2.814 1.00 0.00 O ATOM 344 CB ASN A 24 -1.870 -2.930 -4.764 1.00 0.00 C ATOM 345 CG ASN A 24 -2.266 -1.898 -5.805 1.00 0.00 C ATOM 346 OD1 ASN A 24 -3.094 -0.950 -5.399 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -1.823 -1.939 -6.951 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.671 -3.421 -2.344 1.00 0.00 H new ATOM 0 HA ASN A 24 0.224 -3.177 -5.174 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.071 -3.926 -5.159 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.500 -2.803 -3.883 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.186 -2.687 -7.225 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.092 -1.225 -7.628 1.00 0.00 H new ATOM 354 N VAL A 25 0.102 -0.549 -4.969 1.00 0.00 N ATOM 355 CA VAL A 25 0.398 0.854 -4.722 1.00 0.00 C ATOM 356 C VAL A 25 -0.849 1.703 -4.954 1.00 0.00 C ATOM 357 O VAL A 25 -1.254 1.937 -6.095 1.00 0.00 O ATOM 358 CB VAL A 25 1.547 1.362 -5.615 1.00 0.00 C ATOM 359 CG1 VAL A 25 2.878 1.194 -4.902 1.00 0.00 C ATOM 360 CG2 VAL A 25 1.564 0.633 -6.951 1.00 0.00 C ATOM 0 H VAL A 25 -0.013 -0.790 -5.954 1.00 0.00 H new ATOM 0 HA VAL A 25 0.715 0.944 -3.683 1.00 0.00 H new ATOM 0 HB VAL A 25 1.384 2.422 -5.812 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.682 1.556 -5.543 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.868 1.765 -3.974 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.040 0.140 -4.677 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.384 1.011 -7.561 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.700 -0.435 -6.781 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.620 0.800 -7.469 1.00 0.00 H new ATOM 370 N ASN A 26 -1.468 2.144 -3.868 1.00 0.00 N ATOM 371 CA ASN A 26 -2.728 2.872 -3.946 1.00 0.00 C ATOM 372 C ASN A 26 -2.522 4.372 -3.770 1.00 0.00 C ATOM 373 O ASN A 26 -1.398 4.844 -3.598 1.00 0.00 O ATOM 374 CB ASN A 26 -3.693 2.357 -2.881 1.00 0.00 C ATOM 375 CG ASN A 26 -4.391 1.082 -3.300 1.00 0.00 C ATOM 376 OD1 ASN A 26 -5.075 1.045 -4.321 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.198 0.017 -2.536 1.00 0.00 N ATOM 0 H ASN A 26 -1.117 2.010 -2.920 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.149 2.704 -4.937 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.146 2.181 -1.955 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.439 3.123 -2.670 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.624 -0.875 -2.787 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.623 0.089 -1.696 1.00 0.00 H new ATOM 384 N PHE A 27 -3.615 5.115 -3.856 1.00 0.00 N ATOM 385 CA PHE A 27 -3.594 6.550 -3.648 1.00 0.00 C ATOM 386 C PHE A 27 -4.092 6.883 -2.250 1.00 0.00 C ATOM 387 O PHE A 27 -5.084 6.327 -1.793 1.00 0.00 O ATOM 388 CB PHE A 27 -4.474 7.245 -4.684 1.00 0.00 C ATOM 389 CG PHE A 27 -3.919 8.544 -5.182 1.00 0.00 C ATOM 390 CD1 PHE A 27 -2.586 8.654 -5.542 1.00 0.00 C ATOM 391 CD2 PHE A 27 -4.735 9.656 -5.291 1.00 0.00 C ATOM 392 CE1 PHE A 27 -2.079 9.852 -6.004 1.00 0.00 C ATOM 393 CE2 PHE A 27 -4.233 10.855 -5.752 1.00 0.00 C ATOM 394 CZ PHE A 27 -2.904 10.955 -6.109 1.00 0.00 C ATOM 0 H PHE A 27 -4.538 4.739 -4.072 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.568 6.902 -3.756 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.618 6.575 -5.531 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.457 7.425 -4.249 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.937 7.794 -5.460 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.776 9.584 -5.012 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.038 9.927 -6.283 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.880 11.716 -5.834 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.510 11.893 -6.470 1.00 0.00 H new ATOM 404 N ALA A 28 -3.391 7.785 -1.587 1.00 0.00 N ATOM 405 CA ALA A 28 -3.723 8.219 -0.225 1.00 0.00 C ATOM 406 C ALA A 28 -5.206 8.542 -0.057 1.00 0.00 C ATOM 407 O ALA A 28 -5.855 8.036 0.859 1.00 0.00 O ATOM 408 CB ALA A 28 -2.891 9.430 0.157 1.00 0.00 C ATOM 0 H ALA A 28 -2.567 8.246 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.493 7.385 0.437 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.147 9.742 1.170 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.833 9.173 0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.096 10.245 -0.537 1.00 0.00 H new ATOM 414 N ARG A 29 -5.738 9.380 -0.940 1.00 0.00 N ATOM 415 CA ARG A 29 -7.134 9.800 -0.853 1.00 0.00 C ATOM 416 C ARG A 29 -8.089 8.649 -1.182 1.00 0.00 C ATOM 417 O ARG A 29 -9.279 8.717 -0.878 1.00 0.00 O ATOM 418 CB ARG A 29 -7.388 10.996 -1.779 1.00 0.00 C ATOM 419 CG ARG A 29 -7.911 10.626 -3.158 1.00 0.00 C ATOM 420 CD ARG A 29 -8.158 11.863 -3.999 1.00 0.00 C ATOM 421 NE ARG A 29 -8.291 11.544 -5.416 1.00 0.00 N ATOM 422 CZ ARG A 29 -7.616 12.161 -6.384 1.00 0.00 C ATOM 423 NH1 ARG A 29 -6.709 13.083 -6.084 1.00 0.00 N ATOM 424 NH2 ARG A 29 -7.832 11.841 -7.652 1.00 0.00 N ATOM 0 H ARG A 29 -5.225 9.782 -1.724 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.329 10.104 0.175 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.104 11.664 -1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.459 11.554 -1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.193 9.978 -3.661 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.837 10.059 -3.059 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.064 12.361 -3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.336 12.565 -3.861 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.940 10.804 -5.682 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.527 13.321 -5.109 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.194 13.553 -6.829 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.516 11.122 -7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.314 12.314 -8.393 1.00 0.00 H new ATOM 438 N ARG A 30 -7.562 7.597 -1.798 1.00 0.00 N ATOM 439 CA ARG A 30 -8.356 6.417 -2.117 1.00 0.00 C ATOM 440 C ARG A 30 -8.616 5.620 -0.849 1.00 0.00 C ATOM 441 O ARG A 30 -7.710 5.407 -0.040 1.00 0.00 O ATOM 442 CB ARG A 30 -7.636 5.530 -3.138 1.00 0.00 C ATOM 443 CG ARG A 30 -8.223 5.590 -4.537 1.00 0.00 C ATOM 444 CD ARG A 30 -9.418 4.659 -4.682 1.00 0.00 C ATOM 445 NE ARG A 30 -9.902 4.604 -6.059 1.00 0.00 N ATOM 446 CZ ARG A 30 -11.097 4.132 -6.413 1.00 0.00 C ATOM 447 NH1 ARG A 30 -11.909 3.609 -5.501 1.00 0.00 N ATOM 448 NH2 ARG A 30 -11.469 4.171 -7.685 1.00 0.00 N ATOM 0 H ARG A 30 -6.586 7.538 -2.087 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.301 6.746 -2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.587 5.824 -3.183 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.663 4.498 -2.789 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.528 6.612 -4.761 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.459 5.318 -5.265 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.139 3.657 -4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.222 4.996 -4.028 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.287 4.948 -6.796 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.619 3.567 -4.524 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.822 3.249 -5.778 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.841 4.561 -8.388 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.383 3.811 -7.960 1.00 0.00 H new ATOM 462 N THR A 31 -9.850 5.204 -0.659 1.00 0.00 N ATOM 463 CA THR A 31 -10.201 4.420 0.509 1.00 0.00 C ATOM 464 C THR A 31 -10.296 2.942 0.155 1.00 0.00 C ATOM 465 O THR A 31 -10.605 2.106 1.005 1.00 0.00 O ATOM 466 CB THR A 31 -11.525 4.904 1.125 1.00 0.00 C ATOM 467 OG1 THR A 31 -11.941 6.125 0.493 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.371 5.131 2.621 1.00 0.00 C ATOM 0 H THR A 31 -10.625 5.394 -1.294 1.00 0.00 H new ATOM 0 HA THR A 31 -9.411 4.554 1.248 1.00 0.00 H new ATOM 0 HB THR A 31 -12.280 4.135 0.964 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.785 6.427 0.888 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.319 5.473 3.037 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.079 4.198 3.103 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.604 5.885 2.798 1.00 0.00 H new ATOM 476 N SER A 32 -10.007 2.627 -1.100 1.00 0.00 N ATOM 477 CA SER A 32 -10.084 1.259 -1.581 1.00 0.00 C ATOM 478 C SER A 32 -8.849 0.886 -2.394 1.00 0.00 C ATOM 479 O SER A 32 -8.226 1.742 -3.026 1.00 0.00 O ATOM 480 CB SER A 32 -11.338 1.080 -2.436 1.00 0.00 C ATOM 481 OG SER A 32 -11.883 2.338 -2.812 1.00 0.00 O ATOM 0 H SER A 32 -9.716 3.305 -1.804 1.00 0.00 H new ATOM 0 HA SER A 32 -10.132 0.599 -0.715 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.094 0.504 -3.329 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.082 0.509 -1.881 1.00 0.00 H new ATOM 0 HG SER A 32 -12.604 2.201 -3.461 1.00 0.00 H new ATOM 487 N CYS A 33 -8.504 -0.394 -2.356 1.00 0.00 N ATOM 488 CA CYS A 33 -7.409 -0.935 -3.145 1.00 0.00 C ATOM 489 C CYS A 33 -7.766 -0.955 -4.636 1.00 0.00 C ATOM 490 O CYS A 33 -8.920 -1.184 -5.005 1.00 0.00 O ATOM 491 CB CYS A 33 -7.108 -2.354 -2.679 1.00 0.00 C ATOM 492 SG CYS A 33 -6.143 -2.479 -1.139 1.00 0.00 S ATOM 0 H CYS A 33 -8.977 -1.087 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.534 -0.300 -3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -8.052 -2.881 -2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.567 -2.872 -3.471 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.770 -3.711 -0.959 1.00 0.00 H new ATOM 497 N ASP A 34 -6.766 -0.728 -5.478 1.00 0.00 N ATOM 498 CA ASP A 34 -6.961 -0.715 -6.927 1.00 0.00 C ATOM 499 C ASP A 34 -6.908 -2.128 -7.517 1.00 0.00 C ATOM 500 O ASP A 34 -7.748 -2.501 -8.337 1.00 0.00 O ATOM 501 CB ASP A 34 -5.900 0.175 -7.597 1.00 0.00 C ATOM 502 CG ASP A 34 -5.846 -0.002 -9.106 1.00 0.00 C ATOM 503 OD1 ASP A 34 -6.645 0.646 -9.817 1.00 0.00 O ATOM 504 OD2 ASP A 34 -5.002 -0.786 -9.591 1.00 0.00 O ATOM 0 H ASP A 34 -5.806 -0.549 -5.183 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.953 -0.307 -7.124 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.111 1.219 -7.366 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.922 -0.054 -7.174 1.00 0.00 H new ATOM 509 N ARG A 35 -5.923 -2.909 -7.095 1.00 0.00 N ATOM 510 CA ARG A 35 -5.702 -4.234 -7.667 1.00 0.00 C ATOM 511 C ARG A 35 -6.446 -5.308 -6.889 1.00 0.00 C ATOM 512 O ARG A 35 -7.137 -6.147 -7.467 1.00 0.00 O ATOM 513 CB ARG A 35 -4.211 -4.567 -7.675 1.00 0.00 C ATOM 514 CG ARG A 35 -3.487 -4.130 -8.932 1.00 0.00 C ATOM 515 CD ARG A 35 -4.086 -4.763 -10.178 1.00 0.00 C ATOM 516 NE ARG A 35 -3.682 -4.052 -11.388 1.00 0.00 N ATOM 517 CZ ARG A 35 -3.871 -4.510 -12.626 1.00 0.00 C ATOM 518 NH1 ARG A 35 -4.463 -5.680 -12.826 1.00 0.00 N ATOM 519 NH2 ARG A 35 -3.465 -3.797 -13.667 1.00 0.00 N ATOM 0 H ARG A 35 -5.264 -2.651 -6.360 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.083 -4.215 -8.688 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.739 -4.094 -6.814 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.089 -5.643 -7.554 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.532 -3.044 -9.018 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.434 -4.401 -8.857 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.772 -5.805 -10.245 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.173 -4.763 -10.101 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.226 -3.146 -11.279 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.777 -6.235 -12.030 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.604 -6.024 -13.776 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.007 -2.897 -13.522 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.610 -4.148 -14.614 1.00 0.00 H new ATOM 533 N CYS A 36 -6.294 -5.267 -5.579 1.00 0.00 N ATOM 534 CA CYS A 36 -6.823 -6.283 -4.698 1.00 0.00 C ATOM 535 C CYS A 36 -8.325 -6.122 -4.467 1.00 0.00 C ATOM 536 O CYS A 36 -9.075 -7.099 -4.516 1.00 0.00 O ATOM 537 CB CYS A 36 -6.047 -6.142 -3.413 1.00 0.00 C ATOM 538 SG CYS A 36 -4.764 -4.856 -3.576 1.00 0.00 S ATOM 0 H CYS A 36 -5.795 -4.520 -5.095 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.710 -7.277 -5.132 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.725 -5.886 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.584 -7.095 -3.155 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.956 -3.935 -2.679 1.00 0.00 H new ATOM 543 N GLY A 37 -8.758 -4.898 -4.210 1.00 0.00 N ATOM 544 CA GLY A 37 -10.177 -4.634 -4.058 1.00 0.00 C ATOM 545 C GLY A 37 -10.616 -4.599 -2.607 1.00 0.00 C ATOM 546 O GLY A 37 -11.788 -4.827 -2.299 1.00 0.00 O ATOM 0 H GLY A 37 -8.155 -4.082 -4.104 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.417 -3.681 -4.529 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.743 -5.401 -4.586 1.00 0.00 H new ATOM 550 N ARG A 38 -9.681 -4.336 -1.713 1.00 0.00 N ATOM 551 CA ARG A 38 -10.003 -4.163 -0.307 1.00 0.00 C ATOM 552 C ARG A 38 -10.162 -2.681 0.017 1.00 0.00 C ATOM 553 O ARG A 38 -10.318 -1.857 -0.884 1.00 0.00 O ATOM 554 CB ARG A 38 -8.919 -4.789 0.563 1.00 0.00 C ATOM 555 CG ARG A 38 -9.108 -6.281 0.777 1.00 0.00 C ATOM 556 CD ARG A 38 -8.322 -7.090 -0.242 1.00 0.00 C ATOM 557 NE ARG A 38 -6.940 -7.297 0.188 1.00 0.00 N ATOM 558 CZ ARG A 38 -6.529 -8.329 0.914 1.00 0.00 C ATOM 559 NH1 ARG A 38 -7.373 -9.305 1.238 1.00 0.00 N ATOM 560 NH2 ARG A 38 -5.266 -8.382 1.305 1.00 0.00 N ATOM 0 H ARG A 38 -8.690 -4.237 -1.935 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.947 -4.666 -0.097 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -7.947 -4.615 0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.906 -4.289 1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.787 -6.550 1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.167 -6.530 0.703 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.806 -8.055 -0.393 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.332 -6.575 -1.203 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.246 -6.602 -0.088 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.344 -9.263 0.928 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.049 -10.095 1.796 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.621 -7.635 1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.938 -9.170 1.863 1.00 0.00 H new ATOM 574 N GLU A 39 -10.132 -2.346 1.298 1.00 0.00 N ATOM 575 CA GLU A 39 -10.283 -0.963 1.731 1.00 0.00 C ATOM 576 C GLU A 39 -9.108 -0.554 2.608 1.00 0.00 C ATOM 577 O GLU A 39 -8.441 -1.409 3.189 1.00 0.00 O ATOM 578 CB GLU A 39 -11.588 -0.774 2.507 1.00 0.00 C ATOM 579 CG GLU A 39 -12.777 -1.504 1.905 1.00 0.00 C ATOM 580 CD GLU A 39 -13.088 -2.807 2.612 1.00 0.00 C ATOM 581 OE1 GLU A 39 -12.476 -3.090 3.667 1.00 0.00 O ATOM 582 OE2 GLU A 39 -13.947 -3.561 2.119 1.00 0.00 O ATOM 0 H GLU A 39 -10.004 -3.014 2.058 1.00 0.00 H new ATOM 0 HA GLU A 39 -10.309 -0.333 0.842 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -11.443 -1.119 3.531 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -11.817 0.290 2.559 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.653 -0.856 1.945 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -12.578 -1.706 0.853 1.00 0.00 H new ATOM 589 N LYS A 40 -8.872 0.751 2.710 1.00 0.00 N ATOM 590 CA LYS A 40 -7.784 1.281 3.526 1.00 0.00 C ATOM 591 C LYS A 40 -8.104 1.146 5.014 1.00 0.00 C ATOM 592 O LYS A 40 -8.448 2.122 5.682 1.00 0.00 O ATOM 593 CB LYS A 40 -7.519 2.752 3.182 1.00 0.00 C ATOM 594 CG LYS A 40 -6.308 3.338 3.897 1.00 0.00 C ATOM 595 CD LYS A 40 -5.924 4.699 3.335 1.00 0.00 C ATOM 596 CE LYS A 40 -6.952 5.762 3.686 1.00 0.00 C ATOM 597 NZ LYS A 40 -7.348 6.565 2.499 1.00 0.00 N ATOM 0 H LYS A 40 -9.424 1.465 2.234 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.888 0.700 3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.374 2.844 2.106 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.401 3.340 3.437 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.525 3.432 4.961 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.464 2.654 3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.949 4.992 3.725 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.826 4.631 2.252 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.835 5.286 4.113 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.544 6.422 4.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.216 7.096 2.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.585 7.230 2.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.520 5.931 1.693 1.00 0.00 H new ATOM 611 N THR A 41 -8.002 -0.068 5.520 1.00 0.00 N ATOM 612 CA THR A 41 -8.262 -0.339 6.921 1.00 0.00 C ATOM 613 C THR A 41 -7.062 0.067 7.772 1.00 0.00 C ATOM 614 O THR A 41 -7.143 0.975 8.600 1.00 0.00 O ATOM 615 CB THR A 41 -8.558 -1.836 7.128 1.00 0.00 C ATOM 616 OG1 THR A 41 -7.607 -2.617 6.390 1.00 0.00 O ATOM 617 CG2 THR A 41 -9.964 -2.181 6.657 1.00 0.00 C ATOM 0 H THR A 41 -7.738 -0.889 4.976 1.00 0.00 H new ATOM 0 HA THR A 41 -9.130 0.244 7.228 1.00 0.00 H new ATOM 0 HB THR A 41 -8.482 -2.059 8.192 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.793 -3.570 6.522 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.150 -3.244 6.813 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.691 -1.598 7.223 1.00 0.00 H new ATOM 0 HG23 THR A 41 -10.060 -1.948 5.596 1.00 0.00 H new