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 -20:sc= -1.84 USER MOD Set 1.2: A 18 CYS SG : rot -136:sc= -0.988 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.42! K(o=-4.2!,f=-5.2) USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= -3.46! (180deg=-3.59!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= 0.139 (180deg=-0.522!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.068) 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= -1.42 K(o=-1.4,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.808 6.034 -2.051 1.00 0.00 N ATOM 160 CA LYS A 14 1.117 5.796 -0.790 1.00 0.00 C ATOM 161 C LYS A 14 0.206 4.577 -0.890 1.00 0.00 C ATOM 162 O LYS A 14 0.155 3.911 -1.925 1.00 0.00 O ATOM 163 CB LYS A 14 0.298 7.027 -0.393 1.00 0.00 C ATOM 164 CG LYS A 14 -1.128 7.003 -0.916 1.00 0.00 C ATOM 165 CD LYS A 14 -2.008 7.999 -0.180 1.00 0.00 C ATOM 166 CE LYS A 14 -1.829 7.895 1.327 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.750 8.796 1.820 1.00 0.00 N ATOM 0 HA LYS A 14 1.868 5.604 -0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.276 7.103 0.694 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.798 7.921 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.130 7.232 -1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.540 6.000 -0.805 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.767 9.010 -0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.053 7.822 -0.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.767 8.146 1.822 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.593 6.865 1.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.748 8.799 2.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.170 8.458 1.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.917 9.761 1.471 1.00 0.00 H new ATOM 181 N CYS A 15 -0.513 4.291 0.190 1.00 0.00 N ATOM 182 CA CYS A 15 -1.423 3.153 0.224 1.00 0.00 C ATOM 183 C CYS A 15 -2.859 3.595 -0.046 1.00 0.00 C ATOM 184 O CYS A 15 -3.494 4.224 0.799 1.00 0.00 O ATOM 185 CB CYS A 15 -1.342 2.448 1.579 1.00 0.00 C ATOM 186 SG CYS A 15 -1.914 0.718 1.553 1.00 0.00 S ATOM 0 H CYS A 15 -0.483 4.832 1.054 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.122 2.457 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.310 2.473 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.937 3.005 2.303 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.670 0.526 0.513 1.00 0.00 H new ATOM 191 N ASN A 16 -3.362 3.262 -1.230 1.00 0.00 N ATOM 192 CA ASN A 16 -4.722 3.625 -1.612 1.00 0.00 C ATOM 193 C ASN A 16 -5.743 2.762 -0.876 1.00 0.00 C ATOM 194 O ASN A 16 -6.938 2.814 -1.166 1.00 0.00 O ATOM 195 CB ASN A 16 -4.907 3.477 -3.123 1.00 0.00 C ATOM 196 CG ASN A 16 -5.939 4.440 -3.677 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.093 4.072 -3.897 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.526 5.681 -3.906 1.00 0.00 N ATOM 0 H ASN A 16 -2.849 2.742 -1.941 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.885 4.666 -1.333 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.952 3.646 -3.621 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.209 2.455 -3.351 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.175 6.374 -4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.560 5.942 -3.709 1.00 0.00 H new ATOM 205 N GLU A 17 -5.262 1.970 0.077 1.00 0.00 N ATOM 206 CA GLU A 17 -6.133 1.096 0.854 1.00 0.00 C ATOM 207 C GLU A 17 -6.460 1.717 2.209 1.00 0.00 C ATOM 208 O GLU A 17 -7.540 1.502 2.759 1.00 0.00 O ATOM 209 CB GLU A 17 -5.475 -0.271 1.053 1.00 0.00 C ATOM 210 CG GLU A 17 -5.210 -1.014 -0.245 1.00 0.00 C ATOM 211 CD GLU A 17 -5.091 -2.513 -0.046 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.082 -3.132 0.395 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.008 -3.066 -0.330 1.00 0.00 O ATOM 0 H GLU A 17 -4.275 1.916 0.329 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.062 0.967 0.299 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.533 -0.137 1.584 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.115 -0.884 1.688 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.017 -0.808 -0.948 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.291 -0.637 -0.694 1.00 0.00 H new ATOM 220 N CYS A 18 -5.519 2.489 2.741 1.00 0.00 N ATOM 221 CA CYS A 18 -5.704 3.142 4.032 1.00 0.00 C ATOM 222 C CYS A 18 -5.375 4.630 3.941 1.00 0.00 C ATOM 223 O CYS A 18 -5.919 5.443 4.686 1.00 0.00 O ATOM 224 CB CYS A 18 -4.825 2.478 5.093 1.00 0.00 C ATOM 225 SG CYS A 18 -3.039 2.576 4.748 1.00 0.00 S ATOM 0 H CYS A 18 -4.620 2.678 2.298 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.750 3.036 4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.024 2.945 6.058 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.110 1.430 5.181 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.488 1.421 4.979 1.00 0.00 H new ATOM 230 N GLY A 19 -4.480 4.977 3.021 1.00 0.00 N ATOM 231 CA GLY A 19 -4.094 6.366 2.849 1.00 0.00 C ATOM 232 C GLY A 19 -2.845 6.721 3.631 1.00 0.00 C ATOM 233 O GLY A 19 -2.750 7.806 4.204 1.00 0.00 O ATOM 0 H GLY A 19 -4.016 4.322 2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.925 6.565 1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.914 7.010 3.167 1.00 0.00 H new ATOM 237 N LYS A 20 -1.884 5.804 3.655 1.00 0.00 N ATOM 238 CA LYS A 20 -0.633 6.025 4.373 1.00 0.00 C ATOM 239 C LYS A 20 0.484 6.417 3.411 1.00 0.00 C ATOM 240 O LYS A 20 0.705 5.753 2.399 1.00 0.00 O ATOM 241 CB LYS A 20 -0.237 4.766 5.147 1.00 0.00 C ATOM 242 CG LYS A 20 0.711 5.036 6.302 1.00 0.00 C ATOM 243 CD LYS A 20 2.043 5.581 5.815 1.00 0.00 C ATOM 244 CE LYS A 20 3.181 5.183 6.743 1.00 0.00 C ATOM 245 NZ LYS A 20 3.166 3.725 7.046 1.00 0.00 N ATOM 0 H LYS A 20 -1.947 4.901 3.186 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.786 6.843 5.077 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.138 4.287 5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.231 4.060 4.461 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.255 5.749 6.989 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.876 4.115 6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.244 5.209 4.810 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.990 6.668 5.748 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.133 5.449 6.284 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.106 5.748 7.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.072 3.451 7.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.391 3.516 7.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.024 3.189 6.166 1.00 0.00 H new ATOM 259 N ALA A 21 1.186 7.497 3.735 1.00 0.00 N ATOM 260 CA ALA A 21 2.282 7.975 2.902 1.00 0.00 C ATOM 261 C ALA A 21 3.616 7.400 3.368 1.00 0.00 C ATOM 262 O ALA A 21 3.922 7.404 4.560 1.00 0.00 O ATOM 263 CB ALA A 21 2.328 9.495 2.911 1.00 0.00 C ATOM 0 H ALA A 21 1.015 8.058 4.569 1.00 0.00 H new ATOM 0 HA ALA A 21 2.106 7.635 1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.152 9.838 2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.389 9.890 2.524 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.477 9.848 3.931 1.00 0.00 H new ATOM 269 N PHE A 22 4.405 6.906 2.420 1.00 0.00 N ATOM 270 CA PHE A 22 5.706 6.327 2.734 1.00 0.00 C ATOM 271 C PHE A 22 6.829 7.122 2.075 1.00 0.00 C ATOM 272 O PHE A 22 6.580 8.023 1.274 1.00 0.00 O ATOM 273 CB PHE A 22 5.762 4.868 2.275 1.00 0.00 C ATOM 274 CG PHE A 22 4.593 4.048 2.741 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.337 4.231 2.186 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.751 3.095 3.734 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.259 3.477 2.612 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.677 2.338 4.164 1.00 0.00 C ATOM 279 CZ PHE A 22 2.429 2.531 3.603 1.00 0.00 C ATOM 0 H PHE A 22 4.166 6.895 1.428 1.00 0.00 H new ATOM 0 HA PHE A 22 5.842 6.367 3.815 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.805 4.839 1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.683 4.415 2.642 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.198 4.971 1.412 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.724 2.942 4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.285 3.628 2.170 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.813 1.597 4.937 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.588 1.943 3.939 1.00 0.00 H new ATOM 289 N SER A 23 8.068 6.783 2.419 1.00 0.00 N ATOM 290 CA SER A 23 9.230 7.467 1.865 1.00 0.00 C ATOM 291 C SER A 23 9.637 6.853 0.529 1.00 0.00 C ATOM 292 O SER A 23 10.032 7.561 -0.396 1.00 0.00 O ATOM 293 CB SER A 23 10.401 7.403 2.847 1.00 0.00 C ATOM 294 OG SER A 23 10.106 8.108 4.040 1.00 0.00 O ATOM 0 H SER A 23 8.292 6.038 3.079 1.00 0.00 H new ATOM 0 HA SER A 23 8.961 8.510 1.698 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.626 6.363 3.082 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.292 7.825 2.383 1.00 0.00 H new ATOM 0 HG SER A 23 10.870 8.050 4.651 1.00 0.00 H new ATOM 300 N GLN A 24 9.537 5.530 0.439 1.00 0.00 N ATOM 301 CA GLN A 24 9.895 4.820 -0.783 1.00 0.00 C ATOM 302 C GLN A 24 8.917 3.683 -1.059 1.00 0.00 C ATOM 303 O GLN A 24 8.210 3.225 -0.160 1.00 0.00 O ATOM 304 CB GLN A 24 11.319 4.269 -0.679 1.00 0.00 C ATOM 305 CG GLN A 24 11.901 3.832 -2.014 1.00 0.00 C ATOM 306 CD GLN A 24 13.409 3.682 -1.972 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.968 3.187 -0.992 1.00 0.00 O ATOM 308 NE2 GLN A 24 14.076 4.109 -3.037 1.00 0.00 N ATOM 0 H GLN A 24 9.212 4.930 1.197 1.00 0.00 H new ATOM 0 HA GLN A 24 9.845 5.527 -1.611 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.964 5.032 -0.243 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.322 3.420 0.005 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.453 2.883 -2.308 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.633 4.561 -2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.572 4.512 -3.827 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.093 4.034 -3.066 1.00 0.00 H new ATOM 317 N THR A 25 8.879 3.231 -2.309 1.00 0.00 N ATOM 318 CA THR A 25 7.986 2.149 -2.703 1.00 0.00 C ATOM 319 C THR A 25 8.084 0.975 -1.737 1.00 0.00 C ATOM 320 O THR A 25 7.071 0.470 -1.253 1.00 0.00 O ATOM 321 CB THR A 25 8.298 1.654 -4.128 1.00 0.00 C ATOM 322 OG1 THR A 25 8.179 2.735 -5.060 1.00 0.00 O ATOM 323 CG2 THR A 25 7.358 0.527 -4.528 1.00 0.00 C ATOM 0 H THR A 25 9.457 3.598 -3.065 1.00 0.00 H new ATOM 0 HA THR A 25 6.973 2.551 -2.679 1.00 0.00 H new ATOM 0 HB THR A 25 9.320 1.275 -4.141 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.381 2.412 -5.963 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.598 0.194 -5.538 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.473 -0.306 -3.835 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.329 0.884 -4.499 1.00 0.00 H new ATOM 331 N SER A 26 9.311 0.544 -1.459 1.00 0.00 N ATOM 332 CA SER A 26 9.541 -0.574 -0.551 1.00 0.00 C ATOM 333 C SER A 26 8.729 -0.410 0.730 1.00 0.00 C ATOM 334 O SER A 26 7.985 -1.307 1.127 1.00 0.00 O ATOM 335 CB SER A 26 11.029 -0.687 -0.215 1.00 0.00 C ATOM 336 OG SER A 26 11.360 -2.002 0.197 1.00 0.00 O ATOM 0 H SER A 26 10.160 0.952 -1.849 1.00 0.00 H new ATOM 0 HA SER A 26 9.218 -1.488 -1.050 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.624 -0.415 -1.087 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.281 0.020 0.576 1.00 0.00 H new ATOM 0 HG SER A 26 12.317 -2.049 0.404 1.00 0.00 H new ATOM 342 N LYS A 27 8.877 0.743 1.373 1.00 0.00 N ATOM 343 CA LYS A 27 8.158 1.028 2.609 1.00 0.00 C ATOM 344 C LYS A 27 6.661 0.793 2.434 1.00 0.00 C ATOM 345 O LYS A 27 6.010 0.206 3.299 1.00 0.00 O ATOM 346 CB LYS A 27 8.410 2.473 3.048 1.00 0.00 C ATOM 347 CG LYS A 27 9.823 2.719 3.547 1.00 0.00 C ATOM 348 CD LYS A 27 10.050 2.092 4.912 1.00 0.00 C ATOM 349 CE LYS A 27 9.575 3.006 6.031 1.00 0.00 C ATOM 350 NZ LYS A 27 9.245 2.243 7.267 1.00 0.00 N ATOM 0 H LYS A 27 9.489 1.496 1.058 1.00 0.00 H new ATOM 0 HA LYS A 27 8.527 0.351 3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.209 3.139 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.705 2.732 3.837 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.538 2.309 2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.008 3.792 3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.521 1.140 4.969 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.110 1.876 5.043 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.349 3.741 6.253 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.696 3.559 5.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.925 2.901 8.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.489 1.559 7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.090 1.735 7.598 1.00 0.00 H new ATOM 364 N LEU A 28 6.122 1.253 1.311 1.00 0.00 N ATOM 365 CA LEU A 28 4.701 1.090 1.022 1.00 0.00 C ATOM 366 C LEU A 28 4.316 -0.385 0.994 1.00 0.00 C ATOM 367 O LEU A 28 3.488 -0.836 1.785 1.00 0.00 O ATOM 368 CB LEU A 28 4.355 1.745 -0.317 1.00 0.00 C ATOM 369 CG LEU A 28 3.080 1.245 -0.998 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.848 1.769 -0.277 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.061 1.660 -2.462 1.00 0.00 C ATOM 0 H LEU A 28 6.647 1.742 0.586 1.00 0.00 H new ATOM 0 HA LEU A 28 4.136 1.578 1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.262 2.820 -0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.191 1.594 -1.000 1.00 0.00 H new ATOM 0 HG LEU A 28 3.067 0.156 -0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.951 1.403 -0.776 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.856 1.422 0.756 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.853 2.859 -0.293 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.147 1.296 -2.931 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.097 2.747 -2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.925 1.234 -2.972 1.00 0.00 H new ATOM 383 N ALA A 29 4.924 -1.133 0.079 1.00 0.00 N ATOM 384 CA ALA A 29 4.648 -2.559 -0.049 1.00 0.00 C ATOM 385 C ALA A 29 4.722 -3.256 1.305 1.00 0.00 C ATOM 386 O ALA A 29 3.726 -3.786 1.796 1.00 0.00 O ATOM 387 CB ALA A 29 5.621 -3.199 -1.028 1.00 0.00 C ATOM 0 H ALA A 29 5.611 -0.775 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 29 3.634 -2.675 -0.433 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.403 -4.264 -1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.517 -2.727 -2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.641 -3.065 -0.667 1.00 0.00 H new ATOM 393 N ARG A 30 5.909 -3.251 1.904 1.00 0.00 N ATOM 394 CA ARG A 30 6.113 -3.885 3.201 1.00 0.00 C ATOM 395 C ARG A 30 4.900 -3.678 4.104 1.00 0.00 C ATOM 396 O ARG A 30 4.623 -4.493 4.985 1.00 0.00 O ATOM 397 CB ARG A 30 7.366 -3.324 3.875 1.00 0.00 C ATOM 398 CG ARG A 30 8.623 -4.132 3.594 1.00 0.00 C ATOM 399 CD ARG A 30 8.887 -5.151 4.691 1.00 0.00 C ATOM 400 NE ARG A 30 7.999 -6.306 4.591 1.00 0.00 N ATOM 401 CZ ARG A 30 8.268 -7.489 5.131 1.00 0.00 C ATOM 402 NH1 ARG A 30 9.394 -7.672 5.807 1.00 0.00 N ATOM 403 NH2 ARG A 30 7.409 -8.492 4.997 1.00 0.00 N ATOM 0 H ARG A 30 6.743 -2.815 1.512 1.00 0.00 H new ATOM 0 HA ARG A 30 6.245 -4.955 3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.521 -2.299 3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.202 -3.285 4.952 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.521 -4.644 2.637 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.477 -3.460 3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.923 -5.485 4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.758 -4.678 5.664 1.00 0.00 H new ATOM 0 HE ARG A 30 7.124 -6.198 4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.056 -6.903 5.913 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.598 -8.582 6.221 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.541 -8.355 4.479 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.617 -9.400 5.412 1.00 0.00 H new ATOM 417 N HIS A 31 4.182 -2.583 3.879 1.00 0.00 N ATOM 418 CA HIS A 31 2.999 -2.269 4.672 1.00 0.00 C ATOM 419 C HIS A 31 1.747 -2.876 4.045 1.00 0.00 C ATOM 420 O HIS A 31 0.953 -3.524 4.726 1.00 0.00 O ATOM 421 CB HIS A 31 2.834 -0.754 4.804 1.00 0.00 C ATOM 422 CG HIS A 31 1.425 -0.326 5.073 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.993 0.108 6.309 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.346 -0.266 4.258 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.290 0.416 6.242 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.706 0.198 5.008 1.00 0.00 N ATOM 0 H HIS A 31 4.398 -1.898 3.155 1.00 0.00 H new ATOM 0 HA HIS A 31 3.133 -2.700 5.664 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.474 -0.396 5.611 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.181 -0.278 3.887 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.574 0.180 7.145 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.318 -0.533 3.212 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.895 0.783 7.057 1.00 0.00 H new ATOM 434 N GLN A 32 1.578 -2.659 2.745 1.00 0.00 N ATOM 435 CA GLN A 32 0.422 -3.184 2.027 1.00 0.00 C ATOM 436 C GLN A 32 0.225 -4.667 2.323 1.00 0.00 C ATOM 437 O GLN A 32 -0.851 -5.218 2.092 1.00 0.00 O ATOM 438 CB GLN A 32 0.590 -2.970 0.522 1.00 0.00 C ATOM 439 CG GLN A 32 0.538 -1.508 0.106 1.00 0.00 C ATOM 440 CD GLN A 32 0.658 -1.324 -1.394 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.039 -0.501 -1.988 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.545 -2.091 -2.016 1.00 0.00 N ATOM 0 H GLN A 32 2.226 -2.124 2.167 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.462 -2.644 2.367 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.543 -3.395 0.207 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.192 -3.517 -0.004 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.400 -1.070 0.448 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.343 -0.965 0.601 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.102 -2.760 -1.485 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.670 -2.011 -3.025 1.00 0.00 H new ATOM 451 N ARG A 33 1.272 -5.307 2.834 1.00 0.00 N ATOM 452 CA ARG A 33 1.214 -6.727 3.160 1.00 0.00 C ATOM 453 C ARG A 33 0.128 -7.004 4.196 1.00 0.00 C ATOM 454 O ARG A 33 -0.314 -8.142 4.357 1.00 0.00 O ATOM 455 CB ARG A 33 2.568 -7.208 3.684 1.00 0.00 C ATOM 456 CG ARG A 33 3.754 -6.607 2.948 1.00 0.00 C ATOM 457 CD ARG A 33 3.599 -6.737 1.441 1.00 0.00 C ATOM 458 NE ARG A 33 4.001 -8.056 0.961 1.00 0.00 N ATOM 459 CZ ARG A 33 4.273 -8.325 -0.311 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.186 -7.369 -1.227 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.633 -9.550 -0.670 1.00 0.00 N ATOM 0 H ARG A 33 2.170 -4.865 3.031 1.00 0.00 H new ATOM 0 HA ARG A 33 0.970 -7.273 2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.646 -6.963 4.743 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.614 -8.294 3.604 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.854 -5.555 3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.670 -7.105 3.265 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.560 -6.552 1.166 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.200 -5.973 0.948 1.00 0.00 H new ATOM 0 HE ARG A 33 4.077 -8.813 1.640 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.910 -6.426 -0.955 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.395 -7.578 -2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.701 -10.288 0.031 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.841 -9.755 -1.647 1.00 0.00 H new ATOM 475 N ILE A 34 -0.296 -5.956 4.895 1.00 0.00 N ATOM 476 CA ILE A 34 -1.329 -6.087 5.914 1.00 0.00 C ATOM 477 C ILE A 34 -2.721 -5.930 5.310 1.00 0.00 C ATOM 478 O ILE A 34 -3.729 -6.061 6.004 1.00 0.00 O ATOM 479 CB ILE A 34 -1.149 -5.046 7.035 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.965 -3.788 6.730 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.323 -4.701 7.205 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.670 -3.192 5.371 1.00 0.00 C ATOM 0 H ILE A 34 0.060 -5.008 4.774 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.229 -7.087 6.337 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.513 -5.474 7.969 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.026 -4.030 6.789 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.765 -3.040 7.497 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.435 -3.964 8.001 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.880 -5.601 7.464 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.710 -4.290 6.273 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.284 -2.304 5.222 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.616 -2.919 5.314 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.897 -3.924 4.596 1.00 0.00 H new