USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 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 -78:sc= -3.03! USER MOD Set 1.2: A 22 CYS SG : rot -45:sc= 1.6 USER MOD Set 1.3: A 24 ASN :FLIP amide:sc= -0.442 F(o=-1.9,f=-0.4) USER MOD Set 1.4: A 26 ASN : amide:sc= -1.42! C(o=-0.4!,f=-3.6!) USER MOD Set 1.5: A 33 CYS SG : rot 141:sc= 1.75 USER MOD Set 1.6: A 36 CYS SG : rot 88:sc= 1.13 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 63:sc= 0.115 USER MOD Single : A 32 SER OG : rot -109:sc= 1.26 USER MOD Single : A 40 LYS NZ :NH3+ -163:sc= -0.0708 (180deg=-0.372) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.467 USER MOD ----------------------------------------------------------------- ATOM 189 N ASP A 14 0.077 9.117 0.846 1.00 0.00 N ATOM 190 CA ASP A 14 -0.039 7.907 0.038 1.00 0.00 C ATOM 191 C ASP A 14 0.301 6.689 0.881 1.00 0.00 C ATOM 192 O ASP A 14 1.191 6.740 1.731 1.00 0.00 O ATOM 193 CB ASP A 14 0.874 7.975 -1.189 1.00 0.00 C ATOM 194 CG ASP A 14 0.173 8.536 -2.415 1.00 0.00 C ATOM 195 OD1 ASP A 14 -1.075 8.591 -2.432 1.00 0.00 O ATOM 196 OD2 ASP A 14 0.876 8.947 -3.363 1.00 0.00 O ATOM 0 HA ASP A 14 -1.068 7.825 -0.313 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.741 8.594 -0.957 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.247 6.976 -1.415 1.00 0.00 H new ATOM 201 N TRP A 15 -0.403 5.600 0.644 1.00 0.00 N ATOM 202 CA TRP A 15 -0.297 4.425 1.492 1.00 0.00 C ATOM 203 C TRP A 15 -0.075 3.174 0.655 1.00 0.00 C ATOM 204 O TRP A 15 -0.247 3.194 -0.567 1.00 0.00 O ATOM 205 CB TRP A 15 -1.573 4.271 2.337 1.00 0.00 C ATOM 206 CG TRP A 15 -2.824 4.139 1.509 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.407 5.109 0.744 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.638 2.969 1.357 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.524 4.612 0.118 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.689 3.299 0.482 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.576 1.676 1.875 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.670 2.376 0.113 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.543 0.761 1.510 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.581 1.114 0.634 1.00 0.00 C ATOM 0 H TRP A 15 -1.058 5.502 -0.132 1.00 0.00 H new ATOM 0 HA TRP A 15 0.560 4.554 2.154 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.474 3.393 2.975 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.671 5.134 2.995 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.042 6.121 0.646 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.132 5.133 -0.514 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.783 1.394 2.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.470 2.649 -0.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.500 -0.243 1.905 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.323 0.376 0.366 1.00 0.00 H new ATOM 225 N ILE A 16 0.334 2.100 1.314 1.00 0.00 N ATOM 226 CA ILE A 16 0.399 0.800 0.687 1.00 0.00 C ATOM 227 C ILE A 16 -0.682 -0.095 1.277 1.00 0.00 C ATOM 228 O ILE A 16 -1.150 0.157 2.391 1.00 0.00 O ATOM 229 CB ILE A 16 1.783 0.138 0.864 1.00 0.00 C ATOM 230 CG1 ILE A 16 2.064 -0.159 2.341 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.876 1.019 0.272 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.247 -1.636 2.632 1.00 0.00 C ATOM 0 H ILE A 16 0.627 2.110 2.291 1.00 0.00 H new ATOM 0 HA ILE A 16 0.238 0.933 -0.383 1.00 0.00 H new ATOM 0 HB ILE A 16 1.778 -0.810 0.327 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.961 0.379 2.648 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.241 0.224 2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.844 0.537 0.406 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.688 1.167 -0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.879 1.985 0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.443 -1.776 3.695 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.342 -2.176 2.355 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.089 -2.019 2.055 1.00 0.00 H new ATOM 243 N CYS A 17 -1.076 -1.112 0.520 1.00 0.00 N ATOM 244 CA CYS A 17 -2.154 -2.015 0.901 1.00 0.00 C ATOM 245 C CYS A 17 -2.049 -2.494 2.354 1.00 0.00 C ATOM 246 O CYS A 17 -0.951 -2.696 2.882 1.00 0.00 O ATOM 247 CB CYS A 17 -2.162 -3.205 -0.038 1.00 0.00 C ATOM 248 SG CYS A 17 -2.951 -2.878 -1.638 1.00 0.00 S ATOM 0 H CYS A 17 -0.653 -1.334 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.088 -1.459 0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.135 -3.526 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.678 -4.034 0.447 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.243 -2.899 -1.497 1.00 0.00 H new ATOM 253 N PRO A 18 -3.207 -2.714 3.008 1.00 0.00 N ATOM 254 CA PRO A 18 -3.268 -3.033 4.435 1.00 0.00 C ATOM 255 C PRO A 18 -2.711 -4.417 4.770 1.00 0.00 C ATOM 256 O PRO A 18 -2.393 -4.709 5.928 1.00 0.00 O ATOM 257 CB PRO A 18 -4.769 -2.993 4.760 1.00 0.00 C ATOM 258 CG PRO A 18 -5.412 -2.332 3.592 1.00 0.00 C ATOM 259 CD PRO A 18 -4.552 -2.669 2.413 1.00 0.00 C ATOM 0 HA PRO A 18 -2.663 -2.333 5.011 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.165 -3.997 4.909 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.957 -2.437 5.678 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.431 -2.693 3.450 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.473 -1.253 3.737 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.831 -3.623 1.966 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.624 -1.916 1.628 1.00 0.00 H new ATOM 267 N ASP A 19 -2.607 -5.276 3.766 1.00 0.00 N ATOM 268 CA ASP A 19 -2.194 -6.653 3.992 1.00 0.00 C ATOM 269 C ASP A 19 -0.974 -7.018 3.156 1.00 0.00 C ATOM 270 O ASP A 19 -0.555 -6.264 2.281 1.00 0.00 O ATOM 271 CB ASP A 19 -3.347 -7.607 3.671 1.00 0.00 C ATOM 272 CG ASP A 19 -3.246 -8.910 4.438 1.00 0.00 C ATOM 273 OD1 ASP A 19 -2.473 -9.798 4.014 1.00 0.00 O ATOM 274 OD2 ASP A 19 -3.914 -9.043 5.482 1.00 0.00 O ATOM 0 H ASP A 19 -2.802 -5.045 2.792 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.922 -6.749 5.043 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.294 -7.121 3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.355 -7.817 2.601 1.00 0.00 H new ATOM 279 N LYS A 20 -0.422 -8.193 3.427 1.00 0.00 N ATOM 280 CA LYS A 20 0.720 -8.702 2.688 1.00 0.00 C ATOM 281 C LYS A 20 0.229 -9.487 1.483 1.00 0.00 C ATOM 282 O LYS A 20 0.932 -9.616 0.481 1.00 0.00 O ATOM 283 CB LYS A 20 1.587 -9.588 3.584 1.00 0.00 C ATOM 284 CG LYS A 20 2.297 -8.822 4.689 1.00 0.00 C ATOM 285 CD LYS A 20 1.683 -9.110 6.046 1.00 0.00 C ATOM 286 CE LYS A 20 1.073 -7.862 6.669 1.00 0.00 C ATOM 287 NZ LYS A 20 0.238 -8.184 7.856 1.00 0.00 N ATOM 0 H LYS A 20 -0.754 -8.816 4.163 1.00 0.00 H new ATOM 0 HA LYS A 20 1.330 -7.864 2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.962 -10.360 4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.330 -10.096 2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.353 -9.093 4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.245 -7.753 4.484 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.915 -9.876 5.942 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.446 -9.512 6.712 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.869 -7.176 6.961 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.464 -7.346 5.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.158 -7.307 8.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.537 -8.818 7.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.824 -8.653 8.576 1.00 0.00 H new ATOM 301 N LYS A 21 -0.995 -9.999 1.590 1.00 0.00 N ATOM 302 CA LYS A 21 -1.660 -10.648 0.466 1.00 0.00 C ATOM 303 C LYS A 21 -2.214 -9.584 -0.472 1.00 0.00 C ATOM 304 O LYS A 21 -2.634 -9.874 -1.591 1.00 0.00 O ATOM 305 CB LYS A 21 -2.787 -11.560 0.959 1.00 0.00 C ATOM 306 CG LYS A 21 -2.293 -12.848 1.596 1.00 0.00 C ATOM 307 CD LYS A 21 -3.060 -13.169 2.866 1.00 0.00 C ATOM 308 CE LYS A 21 -2.384 -14.275 3.657 1.00 0.00 C ATOM 309 NZ LYS A 21 -3.342 -15.351 4.024 1.00 0.00 N ATOM 0 H LYS A 21 -1.547 -9.976 2.447 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.937 -11.264 -0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.393 -11.016 1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.438 -11.806 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.399 -13.670 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.231 -12.759 1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.137 -12.273 3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.077 -13.470 2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.569 -14.698 3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.941 -13.858 4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.845 -16.089 4.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.106 -14.952 4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.746 -15.766 3.160 1.00 0.00 H new ATOM 323 N CYS A 22 -2.214 -8.352 0.018 1.00 0.00 N ATOM 324 CA CYS A 22 -2.583 -7.192 -0.763 1.00 0.00 C ATOM 325 C CYS A 22 -1.334 -6.675 -1.489 1.00 0.00 C ATOM 326 O CYS A 22 -1.082 -7.012 -2.650 1.00 0.00 O ATOM 327 CB CYS A 22 -3.129 -6.121 0.187 1.00 0.00 C ATOM 328 SG CYS A 22 -4.865 -5.638 -0.060 1.00 0.00 S ATOM 0 H CYS A 22 -1.954 -8.133 0.980 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.347 -7.443 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.016 -6.480 1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.509 -5.230 0.092 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.091 -5.467 -1.329 1.00 0.00 H new ATOM 333 N GLY A 23 -0.550 -5.876 -0.772 1.00 0.00 N ATOM 334 CA GLY A 23 0.757 -5.440 -1.246 1.00 0.00 C ATOM 335 C GLY A 23 0.733 -4.654 -2.549 1.00 0.00 C ATOM 336 O GLY A 23 1.630 -4.803 -3.381 1.00 0.00 O ATOM 0 H GLY A 23 -0.801 -5.515 0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.221 -4.825 -0.475 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.391 -6.317 -1.378 1.00 0.00 H new ATOM 340 N ASN A 24 -0.284 -3.834 -2.744 1.00 0.00 N ATOM 341 CA ASN A 24 -0.360 -2.965 -3.906 1.00 0.00 C ATOM 342 C ASN A 24 -0.040 -1.519 -3.511 1.00 0.00 C ATOM 343 O ASN A 24 -0.103 -1.160 -2.337 1.00 0.00 O ATOM 344 CB ASN A 24 -1.762 -3.076 -4.520 1.00 0.00 C ATOM 345 CG ASN A 24 -2.077 -1.989 -5.529 1.00 0.00 C ATOM 346 OD1 ASN A 24 -2.790 -0.967 -5.082 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -1.683 -2.065 -6.691 1.00 0.00 N flip ATOM 0 H ASN A 24 -1.076 -3.751 -2.106 1.00 0.00 H new ATOM 0 HA ASN A 24 0.377 -3.273 -4.648 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.860 -4.048 -5.004 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.502 -3.042 -3.721 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.136 -2.871 -6.992 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.903 -1.322 -7.354 1.00 0.00 H new ATOM 354 N VAL A 25 0.343 -0.708 -4.489 1.00 0.00 N ATOM 355 CA VAL A 25 0.581 0.712 -4.259 1.00 0.00 C ATOM 356 C VAL A 25 -0.687 1.505 -4.567 1.00 0.00 C ATOM 357 O VAL A 25 -1.176 1.502 -5.700 1.00 0.00 O ATOM 358 CB VAL A 25 1.746 1.248 -5.117 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.066 1.036 -4.400 1.00 0.00 C ATOM 360 CG2 VAL A 25 1.768 0.584 -6.489 1.00 0.00 C ATOM 0 H VAL A 25 0.496 -1.010 -5.451 1.00 0.00 H new ATOM 0 HA VAL A 25 0.854 0.835 -3.211 1.00 0.00 H new ATOM 0 HB VAL A 25 1.596 2.317 -5.266 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.880 1.418 -5.016 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.052 1.566 -3.447 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.216 -0.029 -4.221 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.599 0.981 -7.072 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.890 -0.493 -6.370 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.831 0.788 -7.007 1.00 0.00 H new ATOM 370 N ASN A 26 -1.228 2.164 -3.558 1.00 0.00 N ATOM 371 CA ASN A 26 -2.526 2.812 -3.680 1.00 0.00 C ATOM 372 C ASN A 26 -2.407 4.323 -3.558 1.00 0.00 C ATOM 373 O ASN A 26 -1.337 4.859 -3.280 1.00 0.00 O ATOM 374 CB ASN A 26 -3.504 2.286 -2.621 1.00 0.00 C ATOM 375 CG ASN A 26 -3.048 0.990 -1.973 1.00 0.00 C ATOM 376 OD1 ASN A 26 -2.023 0.949 -1.304 1.00 0.00 O ATOM 377 ND2 ASN A 26 -3.815 -0.070 -2.157 1.00 0.00 N ATOM 0 H ASN A 26 -0.790 2.266 -2.643 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.912 2.573 -4.671 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.635 3.044 -1.849 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.479 2.130 -3.083 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.561 -0.963 -1.735 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.661 0.005 -2.721 1.00 0.00 H new ATOM 384 N PHE A 27 -3.525 4.997 -3.783 1.00 0.00 N ATOM 385 CA PHE A 27 -3.596 6.443 -3.714 1.00 0.00 C ATOM 386 C PHE A 27 -4.214 6.877 -2.395 1.00 0.00 C ATOM 387 O PHE A 27 -5.165 6.262 -1.921 1.00 0.00 O ATOM 388 CB PHE A 27 -4.439 6.977 -4.872 1.00 0.00 C ATOM 389 CG PHE A 27 -3.856 8.182 -5.549 1.00 0.00 C ATOM 390 CD1 PHE A 27 -2.623 8.116 -6.176 1.00 0.00 C ATOM 391 CD2 PHE A 27 -4.546 9.383 -5.560 1.00 0.00 C ATOM 392 CE1 PHE A 27 -2.091 9.228 -6.805 1.00 0.00 C ATOM 393 CE2 PHE A 27 -4.019 10.496 -6.184 1.00 0.00 C ATOM 394 CZ PHE A 27 -2.790 10.419 -6.808 1.00 0.00 C ATOM 0 H PHE A 27 -4.411 4.551 -4.020 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.586 6.846 -3.784 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.566 6.185 -5.610 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.432 7.228 -4.499 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.071 7.188 -6.174 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.508 9.450 -5.074 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.130 9.164 -7.293 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.568 11.426 -6.184 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.376 11.288 -7.297 1.00 0.00 H new ATOM 404 N ALA A 28 -3.656 7.920 -1.811 1.00 0.00 N ATOM 405 CA ALA A 28 -4.203 8.545 -0.602 1.00 0.00 C ATOM 406 C ALA A 28 -5.696 8.828 -0.735 1.00 0.00 C ATOM 407 O ALA A 28 -6.457 8.678 0.219 1.00 0.00 O ATOM 408 CB ALA A 28 -3.466 9.841 -0.309 1.00 0.00 C ATOM 0 H ALA A 28 -2.806 8.366 -2.156 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.065 7.844 0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.878 10.299 0.590 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.407 9.631 -0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.583 10.524 -1.150 1.00 0.00 H new ATOM 414 N ARG A 29 -6.109 9.232 -1.931 1.00 0.00 N ATOM 415 CA ARG A 29 -7.506 9.551 -2.197 1.00 0.00 C ATOM 416 C ARG A 29 -8.299 8.290 -2.531 1.00 0.00 C ATOM 417 O ARG A 29 -9.382 8.356 -3.111 1.00 0.00 O ATOM 418 CB ARG A 29 -7.600 10.552 -3.348 1.00 0.00 C ATOM 419 CG ARG A 29 -7.710 11.993 -2.885 1.00 0.00 C ATOM 420 CD ARG A 29 -6.933 12.927 -3.799 1.00 0.00 C ATOM 421 NE ARG A 29 -6.894 14.291 -3.276 1.00 0.00 N ATOM 422 CZ ARG A 29 -7.752 15.250 -3.629 1.00 0.00 C ATOM 423 NH1 ARG A 29 -8.710 14.997 -4.515 1.00 0.00 N ATOM 424 NH2 ARG A 29 -7.658 16.460 -3.093 1.00 0.00 N ATOM 0 H ARG A 29 -5.492 9.347 -2.735 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.936 9.995 -1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.720 10.448 -3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.467 10.308 -3.962 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.758 12.291 -2.863 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.332 12.080 -1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.916 12.555 -3.919 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.390 12.930 -4.789 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.167 14.524 -2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.791 14.068 -4.927 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.364 15.732 -4.783 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.928 16.659 -2.409 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.315 17.191 -3.365 1.00 0.00 H new ATOM 438 N ARG A 30 -7.748 7.144 -2.173 1.00 0.00 N ATOM 439 CA ARG A 30 -8.398 5.867 -2.402 1.00 0.00 C ATOM 440 C ARG A 30 -8.593 5.144 -1.078 1.00 0.00 C ATOM 441 O ARG A 30 -7.623 4.785 -0.417 1.00 0.00 O ATOM 442 CB ARG A 30 -7.552 5.001 -3.342 1.00 0.00 C ATOM 443 CG ARG A 30 -7.861 5.202 -4.813 1.00 0.00 C ATOM 444 CD ARG A 30 -9.085 4.414 -5.240 1.00 0.00 C ATOM 445 NE ARG A 30 -9.896 5.150 -6.203 1.00 0.00 N ATOM 446 CZ ARG A 30 -11.026 5.787 -5.898 1.00 0.00 C ATOM 447 NH1 ARG A 30 -11.496 5.746 -4.658 1.00 0.00 N ATOM 448 NH2 ARG A 30 -11.690 6.455 -6.831 1.00 0.00 N ATOM 0 H ARG A 30 -6.839 7.073 -1.716 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.369 6.046 -2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.498 5.219 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.706 3.952 -3.089 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.023 6.262 -5.010 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.003 4.895 -5.411 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.772 3.466 -5.678 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.688 4.177 -4.364 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.578 5.179 -7.172 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.992 5.227 -3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.361 6.233 -4.424 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.336 6.483 -7.787 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.555 6.941 -6.592 1.00 0.00 H new ATOM 462 N THR A 31 -9.842 4.953 -0.683 1.00 0.00 N ATOM 463 CA THR A 31 -10.142 4.229 0.544 1.00 0.00 C ATOM 464 C THR A 31 -10.060 2.721 0.322 1.00 0.00 C ATOM 465 O THR A 31 -10.115 1.937 1.266 1.00 0.00 O ATOM 466 CB THR A 31 -11.536 4.596 1.073 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.304 5.223 0.033 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.432 5.531 2.268 1.00 0.00 C ATOM 0 H THR A 31 -10.661 5.287 -1.191 1.00 0.00 H new ATOM 0 HA THR A 31 -9.396 4.518 1.285 1.00 0.00 H new ATOM 0 HB THR A 31 -12.034 3.680 1.392 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.437 4.590 -0.703 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.432 5.777 2.625 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.872 5.042 3.065 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.918 6.445 1.971 1.00 0.00 H new ATOM 476 N SER A 32 -9.938 2.331 -0.935 1.00 0.00 N ATOM 477 CA SER A 32 -9.779 0.935 -1.307 1.00 0.00 C ATOM 478 C SER A 32 -8.698 0.826 -2.374 1.00 0.00 C ATOM 479 O SER A 32 -8.455 1.798 -3.098 1.00 0.00 O ATOM 480 CB SER A 32 -11.103 0.375 -1.830 1.00 0.00 C ATOM 481 OG SER A 32 -12.173 1.284 -1.595 1.00 0.00 O ATOM 0 H SER A 32 -9.946 2.973 -1.727 1.00 0.00 H new ATOM 0 HA SER A 32 -9.485 0.354 -0.433 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.020 0.175 -2.898 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.317 -0.576 -1.343 1.00 0.00 H new ATOM 0 HG SER A 32 -12.761 0.924 -0.898 1.00 0.00 H new ATOM 487 N CYS A 33 -8.029 -0.327 -2.468 1.00 0.00 N ATOM 488 CA CYS A 33 -6.985 -0.501 -3.453 1.00 0.00 C ATOM 489 C CYS A 33 -7.471 -0.344 -4.889 1.00 0.00 C ATOM 490 O CYS A 33 -8.665 -0.217 -5.167 1.00 0.00 O ATOM 491 CB CYS A 33 -6.322 -1.859 -3.342 1.00 0.00 C ATOM 492 SG CYS A 33 -6.608 -2.815 -1.833 1.00 0.00 S ATOM 0 H CYS A 33 -8.197 -1.140 -1.875 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.272 0.294 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -6.650 -2.462 -4.188 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.247 -1.717 -3.450 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.746 -4.072 -2.135 1.00 0.00 H new ATOM 497 N ASP A 34 -6.501 -0.391 -5.788 1.00 0.00 N ATOM 498 CA ASP A 34 -6.745 -0.306 -7.218 1.00 0.00 C ATOM 499 C ASP A 34 -6.710 -1.701 -7.839 1.00 0.00 C ATOM 500 O ASP A 34 -7.349 -1.957 -8.858 1.00 0.00 O ATOM 501 CB ASP A 34 -5.682 0.597 -7.858 1.00 0.00 C ATOM 502 CG ASP A 34 -5.729 0.611 -9.374 1.00 0.00 C ATOM 503 OD1 ASP A 34 -6.590 1.314 -9.938 1.00 0.00 O ATOM 504 OD2 ASP A 34 -4.883 -0.054 -10.009 1.00 0.00 O ATOM 0 H ASP A 34 -5.516 -0.490 -5.544 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.731 0.122 -7.397 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.812 1.615 -7.490 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.695 0.266 -7.537 1.00 0.00 H new ATOM 509 N ARG A 35 -5.977 -2.609 -7.194 1.00 0.00 N ATOM 510 CA ARG A 35 -5.800 -3.962 -7.713 1.00 0.00 C ATOM 511 C ARG A 35 -6.667 -4.969 -6.960 1.00 0.00 C ATOM 512 O ARG A 35 -7.582 -5.559 -7.533 1.00 0.00 O ATOM 513 CB ARG A 35 -4.327 -4.378 -7.629 1.00 0.00 C ATOM 514 CG ARG A 35 -4.006 -5.676 -8.362 1.00 0.00 C ATOM 515 CD ARG A 35 -4.189 -5.535 -9.868 1.00 0.00 C ATOM 516 NE ARG A 35 -3.435 -4.407 -10.415 1.00 0.00 N ATOM 517 CZ ARG A 35 -4.000 -3.309 -10.917 1.00 0.00 C ATOM 518 NH1 ARG A 35 -5.322 -3.223 -11.013 1.00 0.00 N ATOM 519 NH2 ARG A 35 -3.242 -2.310 -11.350 1.00 0.00 N ATOM 0 H ARG A 35 -5.497 -2.430 -6.312 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.114 -3.957 -8.757 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.710 -3.579 -8.040 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.050 -4.487 -6.580 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.979 -5.971 -8.147 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.651 -6.472 -7.990 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.870 -6.455 -10.358 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.248 -5.405 -10.093 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.417 -4.464 -10.412 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.907 -3.998 -10.702 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.752 -2.382 -11.397 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.226 -2.382 -11.299 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.675 -1.470 -11.734 1.00 0.00 H new ATOM 533 N CYS A 36 -6.376 -5.161 -5.679 1.00 0.00 N ATOM 534 CA CYS A 36 -7.063 -6.158 -4.880 1.00 0.00 C ATOM 535 C CYS A 36 -8.446 -5.679 -4.444 1.00 0.00 C ATOM 536 O CYS A 36 -9.412 -6.444 -4.446 1.00 0.00 O ATOM 537 CB CYS A 36 -6.187 -6.433 -3.682 1.00 0.00 C ATOM 538 SG CYS A 36 -4.709 -5.368 -3.674 1.00 0.00 S ATOM 0 H CYS A 36 -5.664 -4.634 -5.173 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.227 -7.063 -5.464 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.758 -6.271 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.882 -7.480 -3.686 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.980 -4.254 -3.060 1.00 0.00 H new ATOM 543 N GLY A 37 -8.536 -4.415 -4.067 1.00 0.00 N ATOM 544 CA GLY A 37 -9.815 -3.849 -3.701 1.00 0.00 C ATOM 545 C GLY A 37 -10.153 -4.084 -2.246 1.00 0.00 C ATOM 546 O GLY A 37 -11.248 -4.540 -1.917 1.00 0.00 O ATOM 0 H GLY A 37 -7.747 -3.771 -4.008 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.806 -2.778 -3.901 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.594 -4.283 -4.327 1.00 0.00 H new ATOM 550 N ARG A 38 -9.204 -3.782 -1.381 1.00 0.00 N ATOM 551 CA ARG A 38 -9.408 -3.856 0.056 1.00 0.00 C ATOM 552 C ARG A 38 -9.537 -2.449 0.607 1.00 0.00 C ATOM 553 O ARG A 38 -9.021 -1.505 0.016 1.00 0.00 O ATOM 554 CB ARG A 38 -8.238 -4.571 0.731 1.00 0.00 C ATOM 555 CG ARG A 38 -8.667 -5.601 1.758 1.00 0.00 C ATOM 556 CD ARG A 38 -8.556 -7.007 1.204 1.00 0.00 C ATOM 557 NE ARG A 38 -7.231 -7.273 0.650 1.00 0.00 N ATOM 558 CZ ARG A 38 -6.829 -8.456 0.202 1.00 0.00 C ATOM 559 NH1 ARG A 38 -7.614 -9.521 0.317 1.00 0.00 N ATOM 560 NH2 ARG A 38 -5.626 -8.570 -0.343 1.00 0.00 N ATOM 0 H ARG A 38 -8.269 -3.478 -1.653 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.317 -4.422 0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -7.633 -5.061 -0.032 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -7.601 -3.831 1.215 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.047 -5.509 2.650 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -9.695 -5.408 2.063 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.770 -7.726 1.995 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.309 -7.152 0.429 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.570 -6.497 0.604 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.532 -9.433 0.752 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.298 -10.427 -0.030 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.019 -7.753 -0.415 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.307 -9.474 -0.690 1.00 0.00 H new ATOM 574 N GLU A 39 -10.224 -2.300 1.719 1.00 0.00 N ATOM 575 CA GLU A 39 -10.397 -0.987 2.308 1.00 0.00 C ATOM 576 C GLU A 39 -9.220 -0.652 3.217 1.00 0.00 C ATOM 577 O GLU A 39 -8.702 -1.517 3.928 1.00 0.00 O ATOM 578 CB GLU A 39 -11.712 -0.911 3.082 1.00 0.00 C ATOM 579 CG GLU A 39 -12.946 -0.971 2.194 1.00 0.00 C ATOM 580 CD GLU A 39 -13.498 0.403 1.875 1.00 0.00 C ATOM 581 OE1 GLU A 39 -14.068 1.043 2.782 1.00 0.00 O ATOM 582 OE2 GLU A 39 -13.371 0.847 0.713 1.00 0.00 O ATOM 0 H GLU A 39 -10.668 -3.063 2.230 1.00 0.00 H new ATOM 0 HA GLU A 39 -10.432 -0.252 1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -11.750 -1.732 3.799 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -11.733 0.015 3.656 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -12.697 -1.484 1.265 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.717 -1.563 2.688 1.00 0.00 H new ATOM 589 N LYS A 40 -8.798 0.604 3.167 1.00 0.00 N ATOM 590 CA LYS A 40 -7.688 1.090 3.971 1.00 0.00 C ATOM 591 C LYS A 40 -8.054 1.091 5.452 1.00 0.00 C ATOM 592 O LYS A 40 -8.742 1.990 5.933 1.00 0.00 O ATOM 593 CB LYS A 40 -7.298 2.504 3.523 1.00 0.00 C ATOM 594 CG LYS A 40 -6.066 3.053 4.223 1.00 0.00 C ATOM 595 CD LYS A 40 -5.958 4.561 4.059 1.00 0.00 C ATOM 596 CE LYS A 40 -4.768 5.121 4.814 1.00 0.00 C ATOM 597 NZ LYS A 40 -4.867 4.849 6.272 1.00 0.00 N ATOM 0 H LYS A 40 -9.217 1.314 2.567 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.838 0.422 3.828 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.121 2.498 2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.137 3.176 3.704 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.107 2.803 5.283 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.173 2.577 3.818 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.867 4.807 3.001 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.872 5.033 4.418 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.850 4.683 4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.704 6.196 4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.214 5.473 6.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.840 5.026 6.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.616 3.857 6.458 1.00 0.00 H new ATOM 611 N THR A 41 -7.587 0.081 6.163 1.00 0.00 N ATOM 612 CA THR A 41 -7.893 -0.063 7.572 1.00 0.00 C ATOM 613 C THR A 41 -7.020 0.850 8.426 1.00 0.00 C ATOM 614 O THR A 41 -5.813 0.631 8.557 1.00 0.00 O ATOM 615 CB THR A 41 -7.693 -1.522 8.018 1.00 0.00 C ATOM 616 OG1 THR A 41 -6.629 -2.119 7.258 1.00 0.00 O ATOM 617 CG2 THR A 41 -8.967 -2.325 7.821 1.00 0.00 C ATOM 0 H THR A 41 -6.991 -0.655 5.784 1.00 0.00 H new ATOM 0 HA THR A 41 -8.936 0.222 7.712 1.00 0.00 H new ATOM 0 HB THR A 41 -7.438 -1.527 9.078 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.503 -3.047 7.545 1.00 0.00 H new ATOM 0 HG21 THR A 41 -8.802 -3.353 8.143 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.770 -1.884 8.412 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.244 -2.315 6.767 1.00 0.00 H new