USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 169 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 15 CYS SG : rot 162:sc= -0.571 USER MOD Set 1.2: A 18 CYS SG : rot -126:sc= -0.366 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.51 K(o=-2.5,f=-3.4) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.0932 (180deg=-0.548) USER MOD Single : A 16 ASN : amide:sc= -0.0335 X(o=-0.033,f=-0.035) USER MOD Single : A 20 LYS NZ :NH3+ -121:sc= 0.781 (180deg=-0.0756) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.453 6.423 -2.038 1.00 0.00 N ATOM 160 CA LYS A 14 0.629 6.205 -0.855 1.00 0.00 C ATOM 161 C LYS A 14 -0.289 5.001 -1.046 1.00 0.00 C ATOM 162 O LYS A 14 -0.632 4.642 -2.173 1.00 0.00 O ATOM 163 CB LYS A 14 -0.204 7.452 -0.551 1.00 0.00 C ATOM 164 CG LYS A 14 -1.322 7.695 -1.549 1.00 0.00 C ATOM 165 CD LYS A 14 -2.623 7.054 -1.097 1.00 0.00 C ATOM 166 CE LYS A 14 -3.462 8.018 -0.272 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.924 9.181 -1.079 1.00 0.00 N ATOM 0 HA LYS A 14 1.292 6.005 -0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.633 7.358 0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.452 8.322 -0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.469 8.767 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.036 7.294 -2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.192 6.729 -1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.406 6.163 -0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.326 7.492 0.134 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.877 8.374 0.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.810 9.551 -0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.198 9.926 -1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.087 8.879 -2.061 1.00 0.00 H new ATOM 181 N CYS A 15 -0.685 4.383 0.061 1.00 0.00 N ATOM 182 CA CYS A 15 -1.564 3.221 0.016 1.00 0.00 C ATOM 183 C CYS A 15 -2.963 3.615 -0.449 1.00 0.00 C ATOM 184 O CYS A 15 -3.610 4.470 0.153 1.00 0.00 O ATOM 185 CB CYS A 15 -1.640 2.559 1.393 1.00 0.00 C ATOM 186 SG CYS A 15 -2.149 0.810 1.351 1.00 0.00 S ATOM 0 H CYS A 15 -0.411 4.668 1.001 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.149 2.510 -0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.664 2.631 1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.342 3.116 2.014 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.816 0.234 2.468 1.00 0.00 H new ATOM 191 N ASN A 16 -3.422 2.983 -1.525 1.00 0.00 N ATOM 192 CA ASN A 16 -4.744 3.268 -2.071 1.00 0.00 C ATOM 193 C ASN A 16 -5.835 2.637 -1.212 1.00 0.00 C ATOM 194 O ASN A 16 -7.024 2.864 -1.435 1.00 0.00 O ATOM 195 CB ASN A 16 -4.847 2.749 -3.507 1.00 0.00 C ATOM 196 CG ASN A 16 -5.829 3.550 -4.341 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.715 4.217 -3.807 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.675 3.486 -5.659 1.00 0.00 N ATOM 0 H ASN A 16 -2.899 2.271 -2.035 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.885 4.349 -2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.863 2.784 -3.975 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.155 1.704 -3.492 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.306 4.003 -6.272 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.926 2.920 -6.058 1.00 0.00 H new ATOM 205 N GLU A 17 -5.422 1.844 -0.228 1.00 0.00 N ATOM 206 CA GLU A 17 -6.365 1.181 0.665 1.00 0.00 C ATOM 207 C GLU A 17 -6.692 2.065 1.865 1.00 0.00 C ATOM 208 O GLU A 17 -7.822 2.531 2.018 1.00 0.00 O ATOM 209 CB GLU A 17 -5.794 -0.156 1.144 1.00 0.00 C ATOM 210 CG GLU A 17 -5.799 -1.237 0.076 1.00 0.00 C ATOM 211 CD GLU A 17 -5.930 -2.631 0.657 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.587 -2.774 1.710 1.00 0.00 O ATOM 213 OE2 GLU A 17 -5.377 -3.578 0.061 1.00 0.00 O ATOM 0 H GLU A 17 -4.441 1.645 -0.029 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.285 0.998 0.109 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.771 -0.002 1.489 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.371 -0.502 2.002 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.623 -1.056 -0.614 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.878 -1.174 -0.503 1.00 0.00 H new ATOM 220 N CYS A 18 -5.696 2.292 2.715 1.00 0.00 N ATOM 221 CA CYS A 18 -5.876 3.119 3.902 1.00 0.00 C ATOM 222 C CYS A 18 -5.541 4.578 3.605 1.00 0.00 C ATOM 223 O CYS A 18 -6.291 5.484 3.963 1.00 0.00 O ATOM 224 CB CYS A 18 -4.998 2.605 5.045 1.00 0.00 C ATOM 225 SG CYS A 18 -3.227 2.499 4.633 1.00 0.00 S ATOM 0 H CYS A 18 -4.755 1.914 2.603 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.922 3.059 4.201 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.121 3.261 5.907 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.350 1.618 5.344 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.794 1.299 4.885 1.00 0.00 H new ATOM 230 N GLY A 19 -4.406 4.796 2.946 1.00 0.00 N ATOM 231 CA GLY A 19 -3.991 6.146 2.612 1.00 0.00 C ATOM 232 C GLY A 19 -2.727 6.561 3.340 1.00 0.00 C ATOM 233 O GLY A 19 -2.613 7.695 3.804 1.00 0.00 O ATOM 0 H GLY A 19 -3.768 4.062 2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.827 6.217 1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.794 6.841 2.859 1.00 0.00 H new ATOM 237 N LYS A 20 -1.775 5.639 3.442 1.00 0.00 N ATOM 238 CA LYS A 20 -0.514 5.914 4.118 1.00 0.00 C ATOM 239 C LYS A 20 0.534 6.419 3.132 1.00 0.00 C ATOM 240 O LYS A 20 0.791 5.788 2.107 1.00 0.00 O ATOM 241 CB LYS A 20 -0.003 4.654 4.820 1.00 0.00 C ATOM 242 CG LYS A 20 1.007 4.936 5.920 1.00 0.00 C ATOM 243 CD LYS A 20 2.353 5.346 5.348 1.00 0.00 C ATOM 244 CE LYS A 20 3.496 4.936 6.265 1.00 0.00 C ATOM 245 NZ LYS A 20 4.664 5.851 6.138 1.00 0.00 N ATOM 0 H LYS A 20 -1.854 4.695 3.065 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.692 6.691 4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.850 4.117 5.246 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.453 3.996 4.080 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.630 5.727 6.568 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.129 4.048 6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.488 4.887 4.369 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.373 6.426 5.200 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.149 4.931 7.298 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.805 3.918 6.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.501 5.307 5.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.458 6.581 5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.851 6.305 7.055 1.00 0.00 H new ATOM 259 N ALA A 21 1.137 7.560 3.449 1.00 0.00 N ATOM 260 CA ALA A 21 2.160 8.148 2.592 1.00 0.00 C ATOM 261 C ALA A 21 3.549 7.649 2.975 1.00 0.00 C ATOM 262 O ALA A 21 4.013 7.870 4.094 1.00 0.00 O ATOM 263 CB ALA A 21 2.103 9.666 2.667 1.00 0.00 C ATOM 0 H ALA A 21 0.935 8.096 4.293 1.00 0.00 H new ATOM 0 HA ALA A 21 1.961 7.839 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.872 10.091 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.123 10.010 2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.273 9.986 3.695 1.00 0.00 H new ATOM 269 N PHE A 22 4.210 6.976 2.039 1.00 0.00 N ATOM 270 CA PHE A 22 5.547 6.445 2.279 1.00 0.00 C ATOM 271 C PHE A 22 6.599 7.263 1.536 1.00 0.00 C ATOM 272 O PHE A 22 6.272 8.206 0.815 1.00 0.00 O ATOM 273 CB PHE A 22 5.622 4.980 1.843 1.00 0.00 C ATOM 274 CG PHE A 22 4.546 4.120 2.441 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.247 4.178 1.962 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.833 3.254 3.484 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.255 3.388 2.510 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.845 2.461 4.036 1.00 0.00 C ATOM 279 CZ PHE A 22 2.554 2.529 3.549 1.00 0.00 C ATOM 0 H PHE A 22 3.842 6.785 1.107 1.00 0.00 H new ATOM 0 HA PHE A 22 5.750 6.510 3.348 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.555 4.929 0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.595 4.576 2.121 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.007 4.849 1.150 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.840 3.198 3.870 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.247 3.442 2.126 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.082 1.789 4.847 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.780 1.911 3.980 1.00 0.00 H new ATOM 289 N SER A 23 7.863 6.896 1.718 1.00 0.00 N ATOM 290 CA SER A 23 8.964 7.597 1.069 1.00 0.00 C ATOM 291 C SER A 23 9.474 6.813 -0.135 1.00 0.00 C ATOM 292 O SER A 23 9.845 7.393 -1.155 1.00 0.00 O ATOM 293 CB SER A 23 10.105 7.828 2.062 1.00 0.00 C ATOM 294 OG SER A 23 11.279 8.262 1.398 1.00 0.00 O ATOM 0 H SER A 23 8.150 6.117 2.310 1.00 0.00 H new ATOM 0 HA SER A 23 8.593 8.561 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.804 8.572 2.799 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.311 6.906 2.605 1.00 0.00 H new ATOM 0 HG SER A 23 11.993 8.404 2.054 1.00 0.00 H new ATOM 300 N GLN A 24 9.489 5.490 -0.008 1.00 0.00 N ATOM 301 CA GLN A 24 9.954 4.625 -1.086 1.00 0.00 C ATOM 302 C GLN A 24 8.965 3.492 -1.341 1.00 0.00 C ATOM 303 O GLN A 24 8.335 2.983 -0.413 1.00 0.00 O ATOM 304 CB GLN A 24 11.330 4.049 -0.749 1.00 0.00 C ATOM 305 CG GLN A 24 12.339 5.099 -0.312 1.00 0.00 C ATOM 306 CD GLN A 24 13.769 4.697 -0.615 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.150 3.539 -0.443 1.00 0.00 O ATOM 308 NE2 GLN A 24 14.569 5.654 -1.069 1.00 0.00 N ATOM 0 H GLN A 24 9.185 4.994 0.830 1.00 0.00 H new ATOM 0 HA GLN A 24 10.031 5.226 -1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.221 3.310 0.045 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.719 3.525 -1.622 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.117 6.041 -0.813 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.234 5.275 0.759 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.211 6.600 -1.196 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.542 5.443 -1.290 1.00 0.00 H new ATOM 317 N THR A 25 8.831 3.102 -2.605 1.00 0.00 N ATOM 318 CA THR A 25 7.918 2.031 -2.982 1.00 0.00 C ATOM 319 C THR A 25 8.058 0.834 -2.049 1.00 0.00 C ATOM 320 O THR A 25 7.066 0.219 -1.659 1.00 0.00 O ATOM 321 CB THR A 25 8.161 1.569 -4.431 1.00 0.00 C ATOM 322 OG1 THR A 25 8.106 2.691 -5.319 1.00 0.00 O ATOM 323 CG2 THR A 25 7.128 0.534 -4.850 1.00 0.00 C ATOM 0 H THR A 25 9.344 3.513 -3.385 1.00 0.00 H new ATOM 0 HA THR A 25 6.909 2.434 -2.901 1.00 0.00 H new ATOM 0 HB THR A 25 9.150 1.114 -4.482 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.263 2.389 -6.238 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.320 0.223 -5.877 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.192 -0.332 -4.191 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.130 0.968 -4.783 1.00 0.00 H new ATOM 331 N SER A 26 9.297 0.510 -1.692 1.00 0.00 N ATOM 332 CA SER A 26 9.567 -0.616 -0.806 1.00 0.00 C ATOM 333 C SER A 26 8.801 -0.471 0.506 1.00 0.00 C ATOM 334 O SER A 26 8.154 -1.411 0.968 1.00 0.00 O ATOM 335 CB SER A 26 11.067 -0.723 -0.524 1.00 0.00 C ATOM 336 OG SER A 26 11.413 -2.026 -0.089 1.00 0.00 O ATOM 0 H SER A 26 10.129 1.011 -2.003 1.00 0.00 H new ATOM 0 HA SER A 26 9.232 -1.526 -1.304 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.628 -0.476 -1.425 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.350 0.005 0.237 1.00 0.00 H new ATOM 0 HG SER A 26 12.377 -2.068 0.083 1.00 0.00 H new ATOM 342 N LYS A 27 8.879 0.714 1.101 1.00 0.00 N ATOM 343 CA LYS A 27 8.194 0.986 2.359 1.00 0.00 C ATOM 344 C LYS A 27 6.698 0.716 2.233 1.00 0.00 C ATOM 345 O LYS A 27 6.098 0.069 3.093 1.00 0.00 O ATOM 346 CB LYS A 27 8.427 2.436 2.788 1.00 0.00 C ATOM 347 CG LYS A 27 9.893 2.831 2.827 1.00 0.00 C ATOM 348 CD LYS A 27 10.640 2.092 3.924 1.00 0.00 C ATOM 349 CE LYS A 27 11.226 0.783 3.417 1.00 0.00 C ATOM 350 NZ LYS A 27 11.416 -0.203 4.516 1.00 0.00 N ATOM 0 H LYS A 27 9.410 1.502 0.732 1.00 0.00 H new ATOM 0 HA LYS A 27 8.603 0.319 3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.899 3.098 2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.992 2.588 3.776 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.354 2.616 1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.977 3.906 2.988 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.440 2.724 4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.963 1.891 4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.567 0.359 2.659 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.184 0.977 2.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.817 -1.081 4.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.065 0.190 5.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.499 -0.408 4.961 1.00 0.00 H new ATOM 364 N LEU A 28 6.101 1.214 1.156 1.00 0.00 N ATOM 365 CA LEU A 28 4.674 1.025 0.916 1.00 0.00 C ATOM 366 C LEU A 28 4.303 -0.454 0.972 1.00 0.00 C ATOM 367 O LEU A 28 3.426 -0.855 1.736 1.00 0.00 O ATOM 368 CB LEU A 28 4.284 1.608 -0.444 1.00 0.00 C ATOM 369 CG LEU A 28 3.003 1.055 -1.069 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.778 1.625 -0.369 1.00 0.00 C ATOM 371 CD2 LEU A 28 2.960 1.364 -2.558 1.00 0.00 C ATOM 0 H LEU A 28 6.582 1.752 0.435 1.00 0.00 H new ATOM 0 HA LEU A 28 4.127 1.548 1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.175 2.687 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.106 1.438 -1.139 1.00 0.00 H new ATOM 0 HG LEU A 28 2.998 -0.028 -0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.876 1.220 -0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.802 1.353 0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.777 2.711 -0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.041 0.963 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.989 2.443 -2.707 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.819 0.907 -3.049 1.00 0.00 H new ATOM 383 N ALA A 29 4.979 -1.259 0.159 1.00 0.00 N ATOM 384 CA ALA A 29 4.724 -2.694 0.120 1.00 0.00 C ATOM 385 C ALA A 29 4.812 -3.306 1.514 1.00 0.00 C ATOM 386 O ALA A 29 3.838 -3.864 2.020 1.00 0.00 O ATOM 387 CB ALA A 29 5.703 -3.379 -0.822 1.00 0.00 C ATOM 0 H ALA A 29 5.707 -0.942 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 29 3.711 -2.847 -0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.501 -4.450 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.589 -2.970 -1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.722 -3.208 -0.475 1.00 0.00 H new ATOM 393 N ARG A 30 5.985 -3.197 2.130 1.00 0.00 N ATOM 394 CA ARG A 30 6.200 -3.741 3.465 1.00 0.00 C ATOM 395 C ARG A 30 4.978 -3.512 4.350 1.00 0.00 C ATOM 396 O ARG A 30 4.740 -4.254 5.304 1.00 0.00 O ATOM 397 CB ARG A 30 7.433 -3.103 4.107 1.00 0.00 C ATOM 398 CG ARG A 30 8.014 -3.916 5.252 1.00 0.00 C ATOM 399 CD ARG A 30 9.229 -3.233 5.861 1.00 0.00 C ATOM 400 NE ARG A 30 10.452 -3.534 5.123 1.00 0.00 N ATOM 401 CZ ARG A 30 11.672 -3.382 5.628 1.00 0.00 C ATOM 402 NH1 ARG A 30 11.828 -2.935 6.866 1.00 0.00 N ATOM 403 NH2 ARG A 30 12.737 -3.677 4.894 1.00 0.00 N ATOM 0 H ARG A 30 6.801 -2.737 1.726 1.00 0.00 H new ATOM 0 HA ARG A 30 6.362 -4.815 3.369 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.200 -2.966 3.344 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.169 -2.111 4.474 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.254 -4.060 6.020 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.294 -4.906 4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.070 -2.155 5.875 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.343 -3.552 6.897 1.00 0.00 H new ATOM 0 HE ARG A 30 10.366 -3.880 4.167 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.011 -2.707 7.433 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.765 -2.819 7.252 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.620 -4.021 3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.673 -3.560 5.283 1.00 0.00 H new ATOM 417 N HIS A 31 4.205 -2.480 4.026 1.00 0.00 N ATOM 418 CA HIS A 31 3.007 -2.153 4.791 1.00 0.00 C ATOM 419 C HIS A 31 1.780 -2.841 4.200 1.00 0.00 C ATOM 420 O HIS A 31 1.013 -3.484 4.916 1.00 0.00 O ATOM 421 CB HIS A 31 2.792 -0.639 4.821 1.00 0.00 C ATOM 422 CG HIS A 31 1.355 -0.240 4.954 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.774 0.088 6.161 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.380 -0.116 4.023 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.496 0.395 5.967 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.760 0.280 4.678 1.00 0.00 N ATOM 0 H HIS A 31 4.387 -1.856 3.240 1.00 0.00 H new ATOM 0 HA HIS A 31 3.148 -2.513 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.356 -0.217 5.653 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.198 -0.205 3.907 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.251 0.093 7.063 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.480 -0.295 2.963 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.199 0.690 6.732 1.00 0.00 H new ATOM 434 N GLN A 32 1.602 -2.699 2.890 1.00 0.00 N ATOM 435 CA GLN A 32 0.467 -3.306 2.204 1.00 0.00 C ATOM 436 C GLN A 32 0.321 -4.774 2.588 1.00 0.00 C ATOM 437 O GLN A 32 -0.736 -5.375 2.392 1.00 0.00 O ATOM 438 CB GLN A 32 0.632 -3.176 0.689 1.00 0.00 C ATOM 439 CG GLN A 32 0.550 -1.743 0.189 1.00 0.00 C ATOM 440 CD GLN A 32 0.651 -1.645 -1.321 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.106 -0.914 -1.959 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.591 -2.382 -1.900 1.00 0.00 N ATOM 0 H GLN A 32 2.228 -2.170 2.283 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.436 -2.778 2.511 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.594 -3.599 0.399 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.138 -3.769 0.196 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.391 -1.302 0.516 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.351 -1.158 0.642 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.197 -2.974 -1.332 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.708 -2.356 -2.913 1.00 0.00 H new ATOM 451 N ARG A 33 1.389 -5.347 3.134 1.00 0.00 N ATOM 452 CA ARG A 33 1.380 -6.746 3.543 1.00 0.00 C ATOM 453 C ARG A 33 0.313 -6.995 4.605 1.00 0.00 C ATOM 454 O ARG A 33 -0.063 -8.139 4.865 1.00 0.00 O ATOM 455 CB ARG A 33 2.754 -7.151 4.081 1.00 0.00 C ATOM 456 CG ARG A 33 3.913 -6.544 3.309 1.00 0.00 C ATOM 457 CD ARG A 33 3.756 -6.753 1.811 1.00 0.00 C ATOM 458 NE ARG A 33 4.103 -8.113 1.408 1.00 0.00 N ATOM 459 CZ ARG A 33 4.421 -8.453 0.164 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.436 -7.536 -0.794 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.725 -9.712 -0.124 1.00 0.00 N ATOM 0 H ARG A 33 2.271 -4.864 3.303 1.00 0.00 H new ATOM 0 HA ARG A 33 1.146 -7.353 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.828 -6.851 5.126 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.840 -8.237 4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.975 -5.477 3.524 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.849 -6.992 3.644 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.727 -6.541 1.521 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.390 -6.044 1.278 1.00 0.00 H new ATOM 0 HE ARG A 33 4.101 -8.842 2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.203 -6.567 -0.576 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.681 -7.800 -1.749 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.715 -10.420 0.610 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.969 -9.972 -1.080 1.00 0.00 H new ATOM 475 N ILE A 34 -0.170 -5.918 5.215 1.00 0.00 N ATOM 476 CA ILE A 34 -1.194 -6.020 6.247 1.00 0.00 C ATOM 477 C ILE A 34 -2.593 -5.959 5.643 1.00 0.00 C ATOM 478 O ILE A 34 -3.587 -6.210 6.324 1.00 0.00 O ATOM 479 CB ILE A 34 -1.051 -4.900 7.295 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.916 -3.699 6.911 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.407 -4.488 7.433 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.579 -3.119 5.555 1.00 0.00 C ATOM 0 H ILE A 34 0.131 -4.965 5.012 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.054 -6.984 6.735 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.395 -5.277 8.258 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.964 -3.999 6.918 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.802 -2.923 7.668 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.492 -3.696 8.177 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.000 -5.347 7.748 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.775 -4.126 6.473 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.232 -2.271 5.349 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.541 -2.787 5.549 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.721 -3.880 4.788 1.00 0.00 H new