USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 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 96:sc= 1.1 USER MOD Set 1.2: A 22 CYS SG : rot 149:sc= 0.489 USER MOD Set 1.3: A 33 CYS SG : rot -160:sc= 1.14 USER MOD Set 1.4: A 36 CYS SG : rot 132:sc= 0.587 USER MOD Set 2.1: A 24 ASN : amide:sc= -0.395 X(o=-1.3,f=-1.5) USER MOD Set 2.2: A 26 ASN : amide:sc= -0.953 K(o=-1.3,f=-8.6!) 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 180:sc= 0.125 USER MOD Single : A 32 SER OG : rot -97:sc= 1.22 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.411 USER MOD ----------------------------------------------------------------- ATOM 189 N ASP A 14 0.410 8.275 0.694 1.00 0.00 N ATOM 190 CA ASP A 14 0.027 7.033 0.038 1.00 0.00 C ATOM 191 C ASP A 14 -0.081 5.904 1.056 1.00 0.00 C ATOM 192 O ASP A 14 0.206 6.089 2.243 1.00 0.00 O ATOM 193 CB ASP A 14 1.066 6.660 -1.019 1.00 0.00 C ATOM 194 CG ASP A 14 2.467 6.618 -0.441 1.00 0.00 C ATOM 195 OD1 ASP A 14 2.875 5.553 0.067 1.00 0.00 O ATOM 196 OD2 ASP A 14 3.156 7.665 -0.478 1.00 0.00 O ATOM 0 HA ASP A 14 -0.943 7.180 -0.437 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.819 5.687 -1.444 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.031 7.383 -1.834 1.00 0.00 H new ATOM 201 N TRP A 15 -0.499 4.739 0.591 1.00 0.00 N ATOM 202 CA TRP A 15 -0.600 3.575 1.449 1.00 0.00 C ATOM 203 C TRP A 15 -0.642 2.294 0.624 1.00 0.00 C ATOM 204 O TRP A 15 -1.097 2.290 -0.524 1.00 0.00 O ATOM 205 CB TRP A 15 -1.835 3.671 2.354 1.00 0.00 C ATOM 206 CG TRP A 15 -3.141 3.615 1.617 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.727 4.621 0.901 1.00 0.00 C ATOM 208 CD2 TRP A 15 -4.029 2.494 1.534 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.921 4.188 0.379 1.00 0.00 N ATOM 210 CE2 TRP A 15 -5.129 2.886 0.754 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.997 1.192 2.044 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -6.189 2.024 0.476 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -5.044 0.342 1.769 1.00 0.00 C ATOM 214 CH2 TRP A 15 -6.129 0.758 0.990 1.00 0.00 C ATOM 0 H TRP A 15 -0.774 4.576 -0.378 1.00 0.00 H new ATOM 0 HA TRP A 15 0.288 3.546 2.081 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.804 2.858 3.080 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.788 4.603 2.917 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.313 5.609 0.766 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.552 4.746 -0.196 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.163 0.859 2.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -7.028 2.345 -0.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.028 -0.664 2.162 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.934 0.066 0.791 1.00 0.00 H new ATOM 225 N ILE A 16 -0.148 1.216 1.208 1.00 0.00 N ATOM 226 CA ILE A 16 -0.218 -0.093 0.588 1.00 0.00 C ATOM 227 C ILE A 16 -1.332 -0.895 1.236 1.00 0.00 C ATOM 228 O ILE A 16 -1.729 -0.585 2.360 1.00 0.00 O ATOM 229 CB ILE A 16 1.111 -0.863 0.724 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.602 -0.848 2.175 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.163 -0.272 -0.201 1.00 0.00 C ATOM 232 CD1 ILE A 16 1.837 -2.231 2.745 1.00 0.00 C ATOM 0 H ILE A 16 0.310 1.224 2.119 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.417 0.048 -0.474 1.00 0.00 H new ATOM 0 HB ILE A 16 0.937 -1.899 0.435 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.529 -0.278 2.231 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.870 -0.328 2.793 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.095 -0.827 -0.093 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.819 -0.338 -1.233 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.330 0.773 0.059 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.183 -2.146 3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.906 -2.798 2.721 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.591 -2.746 2.150 1.00 0.00 H new ATOM 243 N CYS A 17 -1.838 -1.898 0.520 1.00 0.00 N ATOM 244 CA CYS A 17 -2.899 -2.766 1.025 1.00 0.00 C ATOM 245 C CYS A 17 -2.643 -3.163 2.480 1.00 0.00 C ATOM 246 O CYS A 17 -1.501 -3.447 2.857 1.00 0.00 O ATOM 247 CB CYS A 17 -2.992 -4.017 0.150 1.00 0.00 C ATOM 248 SG CYS A 17 -4.690 -4.518 -0.281 1.00 0.00 S ATOM 0 H CYS A 17 -1.525 -2.131 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.841 -2.219 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.434 -3.843 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.504 -4.843 0.667 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.998 -4.045 -1.452 1.00 0.00 H new ATOM 253 N PRO A 18 -3.709 -3.209 3.308 1.00 0.00 N ATOM 254 CA PRO A 18 -3.583 -3.410 4.756 1.00 0.00 C ATOM 255 C PRO A 18 -2.824 -4.688 5.109 1.00 0.00 C ATOM 256 O PRO A 18 -2.146 -4.757 6.136 1.00 0.00 O ATOM 257 CB PRO A 18 -5.032 -3.486 5.240 1.00 0.00 C ATOM 258 CG PRO A 18 -5.814 -2.772 4.193 1.00 0.00 C ATOM 259 CD PRO A 18 -5.121 -3.090 2.899 1.00 0.00 C ATOM 0 HA PRO A 18 -3.010 -2.610 5.225 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.361 -4.520 5.345 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.150 -3.013 6.215 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.851 -3.109 4.178 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.830 -1.698 4.377 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.494 -4.014 2.457 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.263 -2.302 2.159 1.00 0.00 H new ATOM 267 N ASP A 19 -2.953 -5.696 4.257 1.00 0.00 N ATOM 268 CA ASP A 19 -2.189 -6.921 4.388 1.00 0.00 C ATOM 269 C ASP A 19 -1.251 -7.048 3.199 1.00 0.00 C ATOM 270 O ASP A 19 -1.697 -7.081 2.050 1.00 0.00 O ATOM 271 CB ASP A 19 -3.132 -8.121 4.460 1.00 0.00 C ATOM 272 CG ASP A 19 -2.399 -9.446 4.414 1.00 0.00 C ATOM 273 OD1 ASP A 19 -1.663 -9.766 5.375 1.00 0.00 O ATOM 274 OD2 ASP A 19 -2.560 -10.174 3.416 1.00 0.00 O ATOM 0 H ASP A 19 -3.589 -5.684 3.460 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.603 -6.894 5.306 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.715 -8.065 5.379 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.838 -8.073 3.631 1.00 0.00 H new ATOM 279 N LYS A 20 0.044 -7.128 3.467 1.00 0.00 N ATOM 280 CA LYS A 20 1.044 -7.021 2.409 1.00 0.00 C ATOM 281 C LYS A 20 1.260 -8.338 1.661 1.00 0.00 C ATOM 282 O LYS A 20 2.381 -8.663 1.260 1.00 0.00 O ATOM 283 CB LYS A 20 2.372 -6.490 2.961 1.00 0.00 C ATOM 284 CG LYS A 20 2.775 -7.101 4.287 1.00 0.00 C ATOM 285 CD LYS A 20 4.124 -7.788 4.185 1.00 0.00 C ATOM 286 CE LYS A 20 4.587 -8.304 5.533 1.00 0.00 C ATOM 287 NZ LYS A 20 3.818 -9.503 5.960 1.00 0.00 N ATOM 0 H LYS A 20 0.428 -7.266 4.402 1.00 0.00 H new ATOM 0 HA LYS A 20 0.652 -6.307 1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.159 -6.679 2.231 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.299 -5.409 3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.816 -6.325 5.051 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.020 -7.821 4.604 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.059 -8.616 3.480 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.861 -7.089 3.789 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.647 -8.551 5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.478 -7.518 6.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.164 -9.826 6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.809 -9.261 6.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.942 -10.262 5.260 1.00 0.00 H new ATOM 301 N LYS A 21 0.189 -9.097 1.476 1.00 0.00 N ATOM 302 CA LYS A 21 0.197 -10.194 0.520 1.00 0.00 C ATOM 303 C LYS A 21 -0.125 -9.613 -0.851 1.00 0.00 C ATOM 304 O LYS A 21 0.051 -10.255 -1.889 1.00 0.00 O ATOM 305 CB LYS A 21 -0.818 -11.271 0.909 1.00 0.00 C ATOM 306 CG LYS A 21 -0.399 -12.088 2.119 1.00 0.00 C ATOM 307 CD LYS A 21 -0.160 -13.543 1.759 1.00 0.00 C ATOM 308 CE LYS A 21 0.274 -14.347 2.973 1.00 0.00 C ATOM 309 NZ LYS A 21 1.516 -15.118 2.713 1.00 0.00 N ATOM 0 H LYS A 21 -0.693 -8.974 1.973 1.00 0.00 H new ATOM 0 HA LYS A 21 1.176 -10.674 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.778 -10.797 1.115 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.968 -11.941 0.062 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.510 -11.665 2.547 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.171 -12.025 2.886 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.072 -13.972 1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.605 -13.608 0.985 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.434 -13.674 3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.525 -15.031 3.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.778 -15.652 3.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.356 -15.779 1.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.285 -14.464 2.465 1.00 0.00 H new ATOM 323 N CYS A 22 -0.614 -8.379 -0.812 1.00 0.00 N ATOM 324 CA CYS A 22 -0.822 -7.563 -1.987 1.00 0.00 C ATOM 325 C CYS A 22 0.227 -6.465 -1.988 1.00 0.00 C ATOM 326 O CYS A 22 1.209 -6.519 -2.728 1.00 0.00 O ATOM 327 CB CYS A 22 -2.229 -6.965 -1.930 1.00 0.00 C ATOM 328 SG CYS A 22 -2.588 -5.598 -3.086 1.00 0.00 S ATOM 0 H CYS A 22 -0.880 -7.915 0.057 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.731 -8.153 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.946 -7.765 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.406 -6.608 -0.916 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.844 -5.631 -3.420 1.00 0.00 H new ATOM 333 N GLY A 23 0.019 -5.487 -1.123 1.00 0.00 N ATOM 334 CA GLY A 23 0.968 -4.404 -0.984 1.00 0.00 C ATOM 335 C GLY A 23 0.900 -3.445 -2.149 1.00 0.00 C ATOM 336 O GLY A 23 1.901 -2.828 -2.519 1.00 0.00 O ATOM 0 H GLY A 23 -0.795 -5.423 -0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.771 -3.865 -0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.976 -4.812 -0.907 1.00 0.00 H new ATOM 340 N ASN A 24 -0.281 -3.335 -2.741 1.00 0.00 N ATOM 341 CA ASN A 24 -0.495 -2.420 -3.853 1.00 0.00 C ATOM 342 C ASN A 24 -0.313 -0.984 -3.396 1.00 0.00 C ATOM 343 O ASN A 24 -0.912 -0.560 -2.408 1.00 0.00 O ATOM 344 CB ASN A 24 -1.895 -2.600 -4.443 1.00 0.00 C ATOM 345 CG ASN A 24 -2.146 -1.702 -5.642 1.00 0.00 C ATOM 346 OD1 ASN A 24 -1.711 -1.997 -6.752 1.00 0.00 O ATOM 347 ND2 ASN A 24 -2.851 -0.602 -5.427 1.00 0.00 N ATOM 0 H ASN A 24 -1.107 -3.869 -2.469 1.00 0.00 H new ATOM 0 HA ASN A 24 0.241 -2.647 -4.624 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.029 -3.640 -4.739 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.639 -2.389 -3.674 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.050 0.035 -6.198 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.195 -0.392 -4.490 1.00 0.00 H new ATOM 354 N VAL A 25 0.513 -0.245 -4.117 1.00 0.00 N ATOM 355 CA VAL A 25 0.754 1.150 -3.796 1.00 0.00 C ATOM 356 C VAL A 25 -0.395 2.001 -4.310 1.00 0.00 C ATOM 357 O VAL A 25 -0.468 2.325 -5.496 1.00 0.00 O ATOM 358 CB VAL A 25 2.082 1.661 -4.392 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.209 1.494 -3.387 1.00 0.00 C ATOM 360 CG2 VAL A 25 2.413 0.945 -5.694 1.00 0.00 C ATOM 0 H VAL A 25 1.027 -0.588 -4.928 1.00 0.00 H new ATOM 0 HA VAL A 25 0.824 1.230 -2.711 1.00 0.00 H new ATOM 0 HB VAL A 25 1.967 2.722 -4.616 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.140 1.859 -3.821 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.981 2.064 -2.486 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.316 0.440 -3.132 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.354 1.327 -6.090 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.505 -0.125 -5.508 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.617 1.120 -6.418 1.00 0.00 H new ATOM 370 N ASN A 26 -1.305 2.336 -3.414 1.00 0.00 N ATOM 371 CA ASN A 26 -2.496 3.080 -3.781 1.00 0.00 C ATOM 372 C ASN A 26 -2.204 4.572 -3.810 1.00 0.00 C ATOM 373 O ASN A 26 -1.384 5.054 -3.031 1.00 0.00 O ATOM 374 CB ASN A 26 -3.639 2.767 -2.815 1.00 0.00 C ATOM 375 CG ASN A 26 -4.334 1.467 -3.170 1.00 0.00 C ATOM 376 OD1 ASN A 26 -4.999 1.366 -4.201 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.168 0.457 -2.329 1.00 0.00 N ATOM 0 H ASN A 26 -1.242 2.104 -2.423 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.802 2.775 -4.782 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.250 2.706 -1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.362 3.582 -2.831 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.599 -0.446 -2.525 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.609 0.583 -1.485 1.00 0.00 H new ATOM 384 N PHE A 27 -2.889 5.273 -4.721 1.00 0.00 N ATOM 385 CA PHE A 27 -2.689 6.706 -4.966 1.00 0.00 C ATOM 386 C PHE A 27 -2.402 7.488 -3.680 1.00 0.00 C ATOM 387 O PHE A 27 -1.267 7.904 -3.449 1.00 0.00 O ATOM 388 CB PHE A 27 -3.930 7.265 -5.682 1.00 0.00 C ATOM 389 CG PHE A 27 -4.025 8.767 -5.704 1.00 0.00 C ATOM 390 CD1 PHE A 27 -3.019 9.538 -6.265 1.00 0.00 C ATOM 391 CD2 PHE A 27 -5.129 9.402 -5.161 1.00 0.00 C ATOM 392 CE1 PHE A 27 -3.115 10.915 -6.282 1.00 0.00 C ATOM 393 CE2 PHE A 27 -5.229 10.779 -5.174 1.00 0.00 C ATOM 394 CZ PHE A 27 -4.220 11.536 -5.736 1.00 0.00 C ATOM 0 H PHE A 27 -3.606 4.857 -5.315 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.808 6.826 -5.596 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.934 6.900 -6.709 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.821 6.866 -5.198 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.152 9.057 -6.693 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.921 8.813 -4.722 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.326 11.506 -6.722 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -6.094 11.263 -4.746 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.296 12.613 -5.748 1.00 0.00 H new ATOM 404 N ALA A 28 -3.433 7.684 -2.863 1.00 0.00 N ATOM 405 CA ALA A 28 -3.309 8.389 -1.587 1.00 0.00 C ATOM 406 C ALA A 28 -4.666 8.476 -0.917 1.00 0.00 C ATOM 407 O ALA A 28 -4.868 7.977 0.185 1.00 0.00 O ATOM 408 CB ALA A 28 -2.733 9.789 -1.769 1.00 0.00 C ATOM 0 H ALA A 28 -4.379 7.359 -3.065 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.620 7.824 -0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.657 10.280 -0.799 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.743 9.719 -2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.387 10.370 -2.419 1.00 0.00 H new ATOM 414 N ARG A 29 -5.606 9.104 -1.612 1.00 0.00 N ATOM 415 CA ARG A 29 -6.961 9.253 -1.106 1.00 0.00 C ATOM 416 C ARG A 29 -7.832 8.093 -1.564 1.00 0.00 C ATOM 417 O ARG A 29 -9.055 8.130 -1.443 1.00 0.00 O ATOM 418 CB ARG A 29 -7.561 10.580 -1.565 1.00 0.00 C ATOM 419 CG ARG A 29 -7.401 11.696 -0.548 1.00 0.00 C ATOM 420 CD ARG A 29 -7.747 11.231 0.858 1.00 0.00 C ATOM 421 NE ARG A 29 -8.114 12.346 1.727 1.00 0.00 N ATOM 422 CZ ARG A 29 -9.250 12.407 2.422 1.00 0.00 C ATOM 423 NH1 ARG A 29 -10.122 11.405 2.359 1.00 0.00 N ATOM 424 NH2 ARG A 29 -9.510 13.468 3.181 1.00 0.00 N ATOM 0 H ARG A 29 -5.452 9.519 -2.531 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.922 9.248 -0.017 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.089 10.880 -2.500 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.621 10.438 -1.774 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.374 12.062 -0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.043 12.533 -0.823 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.572 10.520 0.812 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.895 10.703 1.286 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.461 13.126 1.807 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.922 10.590 1.779 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.991 11.451 2.891 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.840 14.235 3.231 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.379 13.514 3.713 1.00 0.00 H new ATOM 438 N ARG A 30 -7.184 7.073 -2.111 1.00 0.00 N ATOM 439 CA ARG A 30 -7.860 5.844 -2.483 1.00 0.00 C ATOM 440 C ARG A 30 -8.317 5.127 -1.224 1.00 0.00 C ATOM 441 O ARG A 30 -7.494 4.717 -0.411 1.00 0.00 O ATOM 442 CB ARG A 30 -6.914 4.942 -3.282 1.00 0.00 C ATOM 443 CG ARG A 30 -7.214 4.890 -4.770 1.00 0.00 C ATOM 444 CD ARG A 30 -7.614 3.490 -5.203 1.00 0.00 C ATOM 445 NE ARG A 30 -8.426 3.495 -6.415 1.00 0.00 N ATOM 446 CZ ARG A 30 -9.475 2.699 -6.613 1.00 0.00 C ATOM 447 NH1 ARG A 30 -9.812 1.797 -5.698 1.00 0.00 N ATOM 448 NH2 ARG A 30 -10.172 2.798 -7.738 1.00 0.00 N ATOM 0 H ARG A 30 -6.183 7.076 -2.307 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.724 6.080 -3.105 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.891 5.291 -3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.965 3.931 -2.877 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.016 5.589 -5.006 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.336 5.210 -5.332 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.717 2.894 -5.372 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.170 3.008 -4.398 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.175 4.149 -7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.267 1.712 -4.840 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.616 1.189 -5.853 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.903 3.481 -8.446 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.976 2.191 -7.895 1.00 0.00 H new ATOM 462 N THR A 31 -9.619 4.997 -1.049 1.00 0.00 N ATOM 463 CA THR A 31 -10.159 4.377 0.148 1.00 0.00 C ATOM 464 C THR A 31 -10.150 2.859 0.024 1.00 0.00 C ATOM 465 O THR A 31 -10.179 2.143 1.027 1.00 0.00 O ATOM 466 CB THR A 31 -11.586 4.865 0.424 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.132 5.464 -0.759 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.595 5.870 1.567 1.00 0.00 C ATOM 0 H THR A 31 -10.321 5.311 -1.719 1.00 0.00 H new ATOM 0 HA THR A 31 -9.522 4.667 0.984 1.00 0.00 H new ATOM 0 HB THR A 31 -12.198 4.010 0.710 1.00 0.00 H new ATOM 0 HG1 THR A 31 -13.044 5.773 -0.578 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.616 6.205 1.749 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.202 5.400 2.468 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.973 6.726 1.304 1.00 0.00 H new ATOM 476 N SER A 32 -10.106 2.378 -1.208 1.00 0.00 N ATOM 477 CA SER A 32 -10.062 0.952 -1.477 1.00 0.00 C ATOM 478 C SER A 32 -8.889 0.625 -2.391 1.00 0.00 C ATOM 479 O SER A 32 -8.502 1.451 -3.219 1.00 0.00 O ATOM 480 CB SER A 32 -11.368 0.504 -2.128 1.00 0.00 C ATOM 481 OG SER A 32 -12.334 1.545 -2.106 1.00 0.00 O ATOM 0 H SER A 32 -10.100 2.962 -2.044 1.00 0.00 H new ATOM 0 HA SER A 32 -9.933 0.421 -0.534 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.179 0.201 -3.158 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.758 -0.369 -1.605 1.00 0.00 H new ATOM 0 HG SER A 32 -12.933 1.419 -1.341 1.00 0.00 H new ATOM 487 N CYS A 33 -8.323 -0.567 -2.232 1.00 0.00 N ATOM 488 CA CYS A 33 -7.218 -1.012 -3.067 1.00 0.00 C ATOM 489 C CYS A 33 -7.603 -0.981 -4.540 1.00 0.00 C ATOM 490 O CYS A 33 -8.716 -1.355 -4.915 1.00 0.00 O ATOM 491 CB CYS A 33 -6.784 -2.427 -2.669 1.00 0.00 C ATOM 492 SG CYS A 33 -5.369 -3.096 -3.613 1.00 0.00 S ATOM 0 H CYS A 33 -8.615 -1.244 -1.527 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.383 -0.328 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -6.527 -2.427 -1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.633 -3.099 -2.791 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.356 -4.392 -3.515 1.00 0.00 H new ATOM 497 N ASP A 34 -6.680 -0.519 -5.363 1.00 0.00 N ATOM 498 CA ASP A 34 -6.884 -0.503 -6.803 1.00 0.00 C ATOM 499 C ASP A 34 -6.763 -1.914 -7.364 1.00 0.00 C ATOM 500 O ASP A 34 -7.275 -2.213 -8.443 1.00 0.00 O ATOM 501 CB ASP A 34 -5.872 0.424 -7.486 1.00 0.00 C ATOM 502 CG ASP A 34 -6.475 1.193 -8.647 1.00 0.00 C ATOM 503 OD1 ASP A 34 -7.599 0.862 -9.072 1.00 0.00 O ATOM 504 OD2 ASP A 34 -5.821 2.142 -9.143 1.00 0.00 O ATOM 0 H ASP A 34 -5.779 -0.149 -5.060 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.886 -0.124 -7.004 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.479 1.129 -6.753 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.029 -0.166 -7.845 1.00 0.00 H new ATOM 509 N ARG A 35 -6.100 -2.782 -6.613 1.00 0.00 N ATOM 510 CA ARG A 35 -5.909 -4.164 -7.021 1.00 0.00 C ATOM 511 C ARG A 35 -7.030 -5.035 -6.474 1.00 0.00 C ATOM 512 O ARG A 35 -7.717 -5.734 -7.223 1.00 0.00 O ATOM 513 CB ARG A 35 -4.565 -4.681 -6.508 1.00 0.00 C ATOM 514 CG ARG A 35 -3.509 -4.842 -7.587 1.00 0.00 C ATOM 515 CD ARG A 35 -2.648 -6.070 -7.335 1.00 0.00 C ATOM 516 NE ARG A 35 -1.733 -5.886 -6.205 1.00 0.00 N ATOM 517 CZ ARG A 35 -0.409 -5.800 -6.329 1.00 0.00 C ATOM 518 NH1 ARG A 35 0.160 -5.917 -7.525 1.00 0.00 N ATOM 519 NH2 ARG A 35 0.342 -5.612 -5.255 1.00 0.00 N ATOM 0 H ARG A 35 -5.683 -2.550 -5.712 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.921 -4.209 -8.110 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.191 -3.995 -5.748 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.720 -5.643 -6.020 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.991 -4.926 -8.561 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.879 -3.953 -7.618 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.291 -6.929 -7.143 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.072 -6.298 -8.232 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.133 -5.820 -5.269 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.417 -6.073 -8.351 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.174 -5.851 -7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.093 -5.533 -4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.356 -5.546 -5.347 1.00 0.00 H new ATOM 533 N CYS A 36 -7.207 -4.983 -5.162 1.00 0.00 N ATOM 534 CA CYS A 36 -8.204 -5.795 -4.489 1.00 0.00 C ATOM 535 C CYS A 36 -9.571 -5.125 -4.491 1.00 0.00 C ATOM 536 O CYS A 36 -10.547 -5.666 -5.020 1.00 0.00 O ATOM 537 CB CYS A 36 -7.771 -6.051 -3.055 1.00 0.00 C ATOM 538 SG CYS A 36 -6.081 -6.700 -2.898 1.00 0.00 S ATOM 0 H CYS A 36 -6.667 -4.381 -4.540 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.288 -6.737 -5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.846 -5.121 -2.492 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -8.464 -6.757 -2.597 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.438 -6.022 -1.994 1.00 0.00 H new ATOM 543 N GLY A 37 -9.629 -3.944 -3.903 1.00 0.00 N ATOM 544 CA GLY A 37 -10.897 -3.292 -3.669 1.00 0.00 C ATOM 545 C GLY A 37 -11.209 -3.246 -2.191 1.00 0.00 C ATOM 546 O GLY A 37 -12.226 -2.689 -1.774 1.00 0.00 O ATOM 0 H GLY A 37 -8.814 -3.421 -3.581 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.871 -2.280 -4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.688 -3.825 -4.196 1.00 0.00 H new ATOM 550 N ARG A 38 -10.329 -3.851 -1.400 1.00 0.00 N ATOM 551 CA ARG A 38 -10.452 -3.840 0.051 1.00 0.00 C ATOM 552 C ARG A 38 -10.293 -2.420 0.579 1.00 0.00 C ATOM 553 O ARG A 38 -9.465 -1.656 0.081 1.00 0.00 O ATOM 554 CB ARG A 38 -9.402 -4.754 0.684 1.00 0.00 C ATOM 555 CG ARG A 38 -9.942 -6.120 1.078 1.00 0.00 C ATOM 556 CD ARG A 38 -9.231 -7.231 0.327 1.00 0.00 C ATOM 557 NE ARG A 38 -8.365 -8.018 1.209 1.00 0.00 N ATOM 558 CZ ARG A 38 -7.074 -8.261 0.974 1.00 0.00 C ATOM 559 NH1 ARG A 38 -6.501 -7.826 -0.144 1.00 0.00 N ATOM 560 NH2 ARG A 38 -6.353 -8.947 1.857 1.00 0.00 N ATOM 0 H ARG A 38 -9.515 -4.360 -1.745 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.442 -4.210 0.318 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.578 -4.887 -0.017 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.993 -4.265 1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.819 -6.267 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -11.011 -6.164 0.871 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.969 -7.886 -0.137 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.635 -6.802 -0.478 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.776 -8.406 2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.049 -7.303 -0.828 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.514 -8.015 -0.318 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.787 -9.288 2.715 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.366 -9.132 1.676 1.00 0.00 H new ATOM 574 N GLU A 39 -11.085 -2.069 1.576 1.00 0.00 N ATOM 575 CA GLU A 39 -11.050 -0.725 2.129 1.00 0.00 C ATOM 576 C GLU A 39 -9.887 -0.576 3.106 1.00 0.00 C ATOM 577 O GLU A 39 -9.493 -1.546 3.763 1.00 0.00 O ATOM 578 CB GLU A 39 -12.373 -0.399 2.829 1.00 0.00 C ATOM 579 CG GLU A 39 -13.571 -0.373 1.893 1.00 0.00 C ATOM 580 CD GLU A 39 -13.768 0.975 1.231 1.00 0.00 C ATOM 581 OE1 GLU A 39 -13.822 1.997 1.951 1.00 0.00 O ATOM 582 OE2 GLU A 39 -13.879 1.022 -0.014 1.00 0.00 O ATOM 0 H GLU A 39 -11.759 -2.693 2.019 1.00 0.00 H new ATOM 0 HA GLU A 39 -10.906 -0.022 1.309 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.551 -1.137 3.612 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.285 0.571 3.319 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.443 -1.135 1.124 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -14.470 -0.633 2.453 1.00 0.00 H new ATOM 589 N LYS A 40 -9.334 0.635 3.179 1.00 0.00 N ATOM 590 CA LYS A 40 -8.246 0.946 4.103 1.00 0.00 C ATOM 591 C LYS A 40 -8.633 0.600 5.539 1.00 0.00 C ATOM 592 O LYS A 40 -9.345 1.351 6.207 1.00 0.00 O ATOM 593 CB LYS A 40 -7.865 2.427 4.003 1.00 0.00 C ATOM 594 CG LYS A 40 -6.512 2.750 4.617 1.00 0.00 C ATOM 595 CD LYS A 40 -6.494 4.137 5.237 1.00 0.00 C ATOM 596 CE LYS A 40 -5.092 4.542 5.661 1.00 0.00 C ATOM 597 NZ LYS A 40 -5.057 5.067 7.053 1.00 0.00 N ATOM 0 H LYS A 40 -9.627 1.424 2.602 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.384 0.340 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.858 2.722 2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.631 3.025 4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.271 2.008 5.378 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.739 2.684 3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.882 4.861 4.521 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.157 4.158 6.102 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.427 3.682 5.582 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.713 5.302 4.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.082 5.331 7.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.671 5.904 7.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.394 4.334 7.709 1.00 0.00 H new ATOM 611 N THR A 41 -8.161 -0.546 5.997 1.00 0.00 N ATOM 612 CA THR A 41 -8.465 -1.031 7.333 1.00 0.00 C ATOM 613 C THR A 41 -7.336 -0.682 8.301 1.00 0.00 C ATOM 614 O THR A 41 -7.372 -1.033 9.480 1.00 0.00 O ATOM 615 CB THR A 41 -8.678 -2.553 7.301 1.00 0.00 C ATOM 616 OG1 THR A 41 -8.297 -3.065 6.015 1.00 0.00 O ATOM 617 CG2 THR A 41 -10.131 -2.902 7.564 1.00 0.00 C ATOM 0 H THR A 41 -7.558 -1.165 5.456 1.00 0.00 H new ATOM 0 HA THR A 41 -9.379 -0.548 7.679 1.00 0.00 H new ATOM 0 HB THR A 41 -8.063 -3.001 8.081 1.00 0.00 H new ATOM 0 HG1 THR A 41 -8.432 -4.036 5.996 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.256 -3.984 7.536 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.423 -2.528 8.545 1.00 0.00 H new ATOM 0 HG23 THR A 41 -10.759 -2.444 6.800 1.00 0.00 H new