USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=6 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 130:sc= -0.074 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.0765 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.986 K(o=-1.1,f=-1.8) USER MOD Single : A 14 LYS NZ :NH3+ 151:sc= -0.477 (180deg=-1.64!) USER MOD Single : A 16 ASN : amide:sc= 0.228 K(o=0.23,f=-1.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.416 K(o=-0.42,f=-1.4) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.023 USER MOD Single : A 26 SER OG : rot 180:sc= -0.104 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.14 K(o=-1.1,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.823 6.402 -1.949 1.00 0.00 N ATOM 160 CA LYS A 14 1.005 6.236 -0.753 1.00 0.00 C ATOM 161 C LYS A 14 -0.052 5.157 -0.963 1.00 0.00 C ATOM 162 O LYS A 14 -0.540 4.959 -2.076 1.00 0.00 O ATOM 163 CB LYS A 14 0.332 7.559 -0.382 1.00 0.00 C ATOM 164 CG LYS A 14 -0.873 7.891 -1.244 1.00 0.00 C ATOM 165 CD LYS A 14 -2.162 7.383 -0.621 1.00 0.00 C ATOM 166 CE LYS A 14 -2.797 8.431 0.280 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.871 9.762 -0.384 1.00 0.00 N ATOM 0 HA LYS A 14 1.658 5.927 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.021 7.519 0.662 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.062 8.364 -0.467 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.936 8.970 -1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.747 7.449 -2.233 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.863 7.106 -1.408 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.958 6.481 -0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.800 8.109 0.561 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.220 8.516 1.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.685 10.291 -0.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.997 10.293 -0.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.982 9.632 -1.410 1.00 0.00 H new ATOM 181 N CYS A 15 -0.404 4.462 0.114 1.00 0.00 N ATOM 182 CA CYS A 15 -1.404 3.403 0.049 1.00 0.00 C ATOM 183 C CYS A 15 -2.790 3.981 -0.223 1.00 0.00 C ATOM 184 O CYS A 15 -3.387 4.621 0.642 1.00 0.00 O ATOM 185 CB CYS A 15 -1.419 2.605 1.354 1.00 0.00 C ATOM 186 SG CYS A 15 -2.300 1.015 1.243 1.00 0.00 S ATOM 0 H CYS A 15 -0.011 4.614 1.043 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.139 2.737 -0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.391 2.418 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.882 3.211 2.133 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.549 0.068 1.722 1.00 0.00 H new ATOM 191 N ASN A 16 -3.296 3.749 -1.430 1.00 0.00 N ATOM 192 CA ASN A 16 -4.612 4.246 -1.815 1.00 0.00 C ATOM 193 C ASN A 16 -5.704 3.618 -0.956 1.00 0.00 C ATOM 194 O ASN A 16 -6.767 4.206 -0.758 1.00 0.00 O ATOM 195 CB ASN A 16 -4.878 3.952 -3.293 1.00 0.00 C ATOM 196 CG ASN A 16 -3.613 4.000 -4.129 1.00 0.00 C ATOM 197 OD1 ASN A 16 -2.864 3.026 -4.198 1.00 0.00 O ATOM 198 ND2 ASN A 16 -3.370 5.138 -4.769 1.00 0.00 N ATOM 0 H ASN A 16 -2.815 3.220 -2.158 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.626 5.324 -1.657 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.336 2.967 -3.388 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.595 4.676 -3.681 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.534 5.230 -5.347 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.019 5.920 -4.683 1.00 0.00 H new ATOM 205 N GLU A 17 -5.434 2.420 -0.447 1.00 0.00 N ATOM 206 CA GLU A 17 -6.395 1.712 0.391 1.00 0.00 C ATOM 207 C GLU A 17 -6.734 2.527 1.636 1.00 0.00 C ATOM 208 O GLU A 17 -7.866 2.983 1.804 1.00 0.00 O ATOM 209 CB GLU A 17 -5.840 0.346 0.798 1.00 0.00 C ATOM 210 CG GLU A 17 -5.317 -0.472 -0.371 1.00 0.00 C ATOM 211 CD GLU A 17 -5.186 -1.946 -0.040 1.00 0.00 C ATOM 212 OE1 GLU A 17 -5.933 -2.425 0.839 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.336 -2.620 -0.658 1.00 0.00 O ATOM 0 H GLU A 17 -4.558 1.920 -0.600 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.307 1.568 -0.188 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.035 0.490 1.518 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.623 -0.219 1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.988 -0.353 -1.222 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.345 -0.084 -0.675 1.00 0.00 H new ATOM 220 N CYS A 18 -5.746 2.705 2.507 1.00 0.00 N ATOM 221 CA CYS A 18 -5.938 3.463 3.737 1.00 0.00 C ATOM 222 C CYS A 18 -5.473 4.906 3.565 1.00 0.00 C ATOM 223 O CYS A 18 -6.169 5.845 3.950 1.00 0.00 O ATOM 224 CB CYS A 18 -5.179 2.805 4.890 1.00 0.00 C ATOM 225 SG CYS A 18 -3.412 2.520 4.550 1.00 0.00 S ATOM 0 H CYS A 18 -4.804 2.334 2.383 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.003 3.468 3.968 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.271 3.433 5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.651 1.851 5.124 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.283 1.904 3.412 1.00 0.00 H new ATOM 230 N GLY A 19 -4.289 5.075 2.984 1.00 0.00 N ATOM 231 CA GLY A 19 -3.750 6.406 2.771 1.00 0.00 C ATOM 232 C GLY A 19 -2.486 6.654 3.569 1.00 0.00 C ATOM 233 O GLY A 19 -2.329 7.707 4.188 1.00 0.00 O ATOM 0 H GLY A 19 -3.693 4.314 2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.539 6.544 1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.501 7.147 3.046 1.00 0.00 H new ATOM 237 N LYS A 20 -1.580 5.682 3.557 1.00 0.00 N ATOM 238 CA LYS A 20 -0.322 5.798 4.285 1.00 0.00 C ATOM 239 C LYS A 20 0.785 6.325 3.378 1.00 0.00 C ATOM 240 O LYS A 20 0.976 5.833 2.266 1.00 0.00 O ATOM 241 CB LYS A 20 0.082 4.441 4.866 1.00 0.00 C ATOM 242 CG LYS A 20 1.049 4.542 6.033 1.00 0.00 C ATOM 243 CD LYS A 20 2.386 5.121 5.601 1.00 0.00 C ATOM 244 CE LYS A 20 3.526 4.587 6.454 1.00 0.00 C ATOM 245 NZ LYS A 20 3.512 5.169 7.825 1.00 0.00 N ATOM 0 H LYS A 20 -1.694 4.804 3.050 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.467 6.507 5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.814 3.914 5.192 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.537 3.839 4.079 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.615 5.168 6.813 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.202 3.554 6.466 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.568 4.877 4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.354 6.208 5.674 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.453 3.501 6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.477 4.814 5.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.304 4.780 8.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.607 6.203 7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.615 4.931 8.294 1.00 0.00 H new ATOM 259 N ALA A 21 1.513 7.326 3.860 1.00 0.00 N ATOM 260 CA ALA A 21 2.603 7.917 3.094 1.00 0.00 C ATOM 261 C ALA A 21 3.940 7.286 3.467 1.00 0.00 C ATOM 262 O ALA A 21 4.353 7.321 4.626 1.00 0.00 O ATOM 263 CB ALA A 21 2.648 9.422 3.313 1.00 0.00 C ATOM 0 H ALA A 21 1.368 7.745 4.778 1.00 0.00 H new ATOM 0 HA ALA A 21 2.420 7.721 2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.467 9.850 2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.706 9.865 2.990 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.803 9.631 4.371 1.00 0.00 H new ATOM 269 N PHE A 22 4.613 6.709 2.477 1.00 0.00 N ATOM 270 CA PHE A 22 5.904 6.068 2.701 1.00 0.00 C ATOM 271 C PHE A 22 7.017 6.820 1.979 1.00 0.00 C ATOM 272 O PHE A 22 6.772 7.521 0.997 1.00 0.00 O ATOM 273 CB PHE A 22 5.864 4.613 2.228 1.00 0.00 C ATOM 274 CG PHE A 22 4.651 3.863 2.698 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.447 3.972 2.021 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.715 3.048 3.816 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.329 3.282 2.450 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.600 2.355 4.250 1.00 0.00 C ATOM 279 CZ PHE A 22 2.406 2.474 3.567 1.00 0.00 C ATOM 0 H PHE A 22 4.286 6.672 1.512 1.00 0.00 H new ATOM 0 HA PHE A 22 6.111 6.089 3.771 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.894 4.593 1.139 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.758 4.100 2.582 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.381 4.604 1.148 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.646 2.953 4.355 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.397 3.375 1.913 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.663 1.721 5.122 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.533 1.936 3.906 1.00 0.00 H new ATOM 289 N SER A 23 8.242 6.669 2.472 1.00 0.00 N ATOM 290 CA SER A 23 9.394 7.337 1.877 1.00 0.00 C ATOM 291 C SER A 23 9.811 6.649 0.581 1.00 0.00 C ATOM 292 O SER A 23 9.991 7.299 -0.448 1.00 0.00 O ATOM 293 CB SER A 23 10.566 7.352 2.861 1.00 0.00 C ATOM 294 OG SER A 23 10.392 8.355 3.846 1.00 0.00 O ATOM 0 H SER A 23 8.463 6.090 3.282 1.00 0.00 H new ATOM 0 HA SER A 23 9.109 8.364 1.647 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.654 6.378 3.341 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.496 7.526 2.321 1.00 0.00 H new ATOM 0 HG SER A 23 11.153 8.343 4.463 1.00 0.00 H new ATOM 300 N GLN A 24 9.964 5.330 0.642 1.00 0.00 N ATOM 301 CA GLN A 24 10.361 4.553 -0.527 1.00 0.00 C ATOM 302 C GLN A 24 9.377 3.416 -0.784 1.00 0.00 C ATOM 303 O GLN A 24 8.691 2.956 0.129 1.00 0.00 O ATOM 304 CB GLN A 24 11.770 3.991 -0.336 1.00 0.00 C ATOM 305 CG GLN A 24 12.503 3.731 -1.643 1.00 0.00 C ATOM 306 CD GLN A 24 12.644 4.979 -2.491 1.00 0.00 C ATOM 307 OE1 GLN A 24 12.546 6.099 -1.990 1.00 0.00 O ATOM 308 NE2 GLN A 24 12.875 4.792 -3.786 1.00 0.00 N ATOM 0 H GLN A 24 9.819 4.777 1.487 1.00 0.00 H new ATOM 0 HA GLN A 24 10.356 5.216 -1.392 1.00 0.00 H new ATOM 0 HB2 GLN A 24 12.352 4.689 0.265 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.708 3.060 0.228 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.493 3.330 -1.426 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.968 2.970 -2.210 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.949 3.846 -4.159 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.978 5.595 -4.407 1.00 0.00 H new ATOM 317 N THR A 25 9.314 2.967 -2.034 1.00 0.00 N ATOM 318 CA THR A 25 8.413 1.885 -2.412 1.00 0.00 C ATOM 319 C THR A 25 8.558 0.695 -1.471 1.00 0.00 C ATOM 320 O THR A 25 7.571 0.058 -1.103 1.00 0.00 O ATOM 321 CB THR A 25 8.673 1.417 -3.856 1.00 0.00 C ATOM 322 OG1 THR A 25 8.916 2.547 -4.701 1.00 0.00 O ATOM 323 CG2 THR A 25 7.489 0.625 -4.390 1.00 0.00 C ATOM 0 H THR A 25 9.876 3.336 -2.801 1.00 0.00 H new ATOM 0 HA THR A 25 7.399 2.279 -2.342 1.00 0.00 H new ATOM 0 HB THR A 25 9.551 0.771 -3.852 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.082 2.241 -5.617 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.696 0.305 -5.411 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.324 -0.250 -3.762 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.597 1.252 -4.380 1.00 0.00 H new ATOM 331 N SER A 26 9.795 0.399 -1.084 1.00 0.00 N ATOM 332 CA SER A 26 10.069 -0.717 -0.187 1.00 0.00 C ATOM 333 C SER A 26 9.229 -0.614 1.083 1.00 0.00 C ATOM 334 O SER A 26 8.761 -1.619 1.616 1.00 0.00 O ATOM 335 CB SER A 26 11.556 -0.757 0.173 1.00 0.00 C ATOM 336 OG SER A 26 11.975 0.471 0.742 1.00 0.00 O ATOM 0 H SER A 26 10.623 0.917 -1.378 1.00 0.00 H new ATOM 0 HA SER A 26 9.802 -1.639 -0.704 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.742 -1.569 0.876 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.144 -0.967 -0.720 1.00 0.00 H new ATOM 0 HG SER A 26 12.928 0.420 0.965 1.00 0.00 H new ATOM 342 N LYS A 27 9.043 0.612 1.562 1.00 0.00 N ATOM 343 CA LYS A 27 8.259 0.850 2.768 1.00 0.00 C ATOM 344 C LYS A 27 6.774 0.618 2.507 1.00 0.00 C ATOM 345 O LYS A 27 6.079 0.006 3.319 1.00 0.00 O ATOM 346 CB LYS A 27 8.482 2.278 3.272 1.00 0.00 C ATOM 347 CG LYS A 27 9.741 2.439 4.106 1.00 0.00 C ATOM 348 CD LYS A 27 10.977 2.569 3.231 1.00 0.00 C ATOM 349 CE LYS A 27 12.228 2.107 3.961 1.00 0.00 C ATOM 350 NZ LYS A 27 12.576 3.010 5.093 1.00 0.00 N ATOM 0 H LYS A 27 9.424 1.455 1.133 1.00 0.00 H new ATOM 0 HA LYS A 27 8.590 0.146 3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.534 2.952 2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.621 2.583 3.867 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.648 3.321 4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.852 1.581 4.769 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.845 1.979 2.324 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.098 3.607 2.922 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.076 1.095 4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.062 2.065 3.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.434 2.660 5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.746 3.970 4.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.791 3.031 5.775 1.00 0.00 H new ATOM 364 N LEU A 28 6.295 1.110 1.370 1.00 0.00 N ATOM 365 CA LEU A 28 4.892 0.954 1.001 1.00 0.00 C ATOM 366 C LEU A 28 4.504 -0.520 0.943 1.00 0.00 C ATOM 367 O LEU A 28 3.638 -0.973 1.691 1.00 0.00 O ATOM 368 CB LEU A 28 4.624 1.617 -0.352 1.00 0.00 C ATOM 369 CG LEU A 28 3.402 1.108 -1.118 1.00 0.00 C ATOM 370 CD1 LEU A 28 2.123 1.668 -0.516 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.506 1.475 -2.591 1.00 0.00 C ATOM 0 H LEU A 28 6.857 1.620 0.688 1.00 0.00 H new ATOM 0 HA LEU A 28 4.285 1.440 1.765 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.507 2.689 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.504 1.482 -0.981 1.00 0.00 H new ATOM 0 HG LEU A 28 3.372 0.022 -1.036 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.264 1.295 -1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.043 1.355 0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.143 2.757 -0.567 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.628 1.105 -3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.561 2.559 -2.693 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.403 1.024 -3.016 1.00 0.00 H new ATOM 383 N ALA A 29 5.152 -1.263 0.053 1.00 0.00 N ATOM 384 CA ALA A 29 4.878 -2.686 -0.099 1.00 0.00 C ATOM 385 C ALA A 29 4.770 -3.372 1.259 1.00 0.00 C ATOM 386 O ALA A 29 3.722 -3.914 1.610 1.00 0.00 O ATOM 387 CB ALA A 29 5.961 -3.345 -0.941 1.00 0.00 C ATOM 0 H ALA A 29 5.871 -0.903 -0.574 1.00 0.00 H new ATOM 0 HA ALA A 29 3.921 -2.794 -0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.744 -4.408 -1.046 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.988 -2.881 -1.927 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.928 -3.219 -0.454 1.00 0.00 H new ATOM 393 N ARG A 30 5.861 -3.347 2.018 1.00 0.00 N ATOM 394 CA ARG A 30 5.889 -3.968 3.336 1.00 0.00 C ATOM 395 C ARG A 30 4.542 -3.817 4.037 1.00 0.00 C ATOM 396 O ARG A 30 4.099 -4.714 4.755 1.00 0.00 O ATOM 397 CB ARG A 30 6.994 -3.348 4.193 1.00 0.00 C ATOM 398 CG ARG A 30 7.515 -4.275 5.279 1.00 0.00 C ATOM 399 CD ARG A 30 8.315 -3.513 6.325 1.00 0.00 C ATOM 400 NE ARG A 30 9.068 -4.409 7.198 1.00 0.00 N ATOM 401 CZ ARG A 30 8.538 -5.033 8.244 1.00 0.00 C ATOM 402 NH1 ARG A 30 7.259 -4.859 8.546 1.00 0.00 N ATOM 403 NH2 ARG A 30 9.288 -5.833 8.991 1.00 0.00 N ATOM 0 H ARG A 30 6.737 -2.903 1.742 1.00 0.00 H new ATOM 0 HA ARG A 30 6.094 -5.030 3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.823 -3.057 3.547 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.615 -2.437 4.656 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.678 -4.783 5.758 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.141 -5.046 4.831 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.003 -2.829 5.828 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.639 -2.905 6.926 1.00 0.00 H new ATOM 0 HE ARG A 30 10.055 -4.564 6.993 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.679 -4.245 7.975 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.855 -5.340 9.350 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.273 -5.969 8.762 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.880 -6.312 9.794 1.00 0.00 H new ATOM 417 N HIS A 31 3.896 -2.674 3.826 1.00 0.00 N ATOM 418 CA HIS A 31 2.599 -2.405 4.437 1.00 0.00 C ATOM 419 C HIS A 31 1.467 -2.958 3.577 1.00 0.00 C ATOM 420 O HIS A 31 0.494 -3.507 4.094 1.00 0.00 O ATOM 421 CB HIS A 31 2.411 -0.902 4.643 1.00 0.00 C ATOM 422 CG HIS A 31 0.980 -0.494 4.813 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.425 -0.189 6.037 1.00 0.00 N ATOM 424 CD2 HIS A 31 -0.011 -0.341 3.903 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.846 0.132 5.874 1.00 0.00 C ATOM 426 NE2 HIS A 31 -1.135 0.048 4.588 1.00 0.00 N ATOM 0 H HIS A 31 4.249 -1.920 3.237 1.00 0.00 H new ATOM 0 HA HIS A 31 2.572 -2.904 5.406 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.976 -0.591 5.522 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.832 -0.371 3.789 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.068 -0.496 2.837 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.532 0.415 6.659 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.046 0.241 4.171 1.00 0.00 H new ATOM 434 N GLN A 32 1.602 -2.809 2.263 1.00 0.00 N ATOM 435 CA GLN A 32 0.589 -3.293 1.332 1.00 0.00 C ATOM 436 C GLN A 32 0.274 -4.763 1.586 1.00 0.00 C ATOM 437 O GLN A 32 -0.788 -5.255 1.205 1.00 0.00 O ATOM 438 CB GLN A 32 1.060 -3.101 -0.111 1.00 0.00 C ATOM 439 CG GLN A 32 1.347 -1.652 -0.470 1.00 0.00 C ATOM 440 CD GLN A 32 1.376 -1.416 -1.967 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.668 -0.552 -2.485 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.198 -2.186 -2.672 1.00 0.00 N ATOM 0 H GLN A 32 2.402 -2.358 1.819 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.321 -2.714 1.490 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.962 -3.692 -0.272 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.299 -3.490 -0.788 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.587 -1.013 -0.020 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.305 -1.358 -0.041 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.767 -2.890 -2.201 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.260 -2.073 -3.684 1.00 0.00 H new ATOM 451 N ARG A 33 1.205 -5.460 2.230 1.00 0.00 N ATOM 452 CA ARG A 33 1.027 -6.875 2.532 1.00 0.00 C ATOM 453 C ARG A 33 0.476 -7.064 3.942 1.00 0.00 C ATOM 454 O ARG A 33 0.553 -8.155 4.508 1.00 0.00 O ATOM 455 CB ARG A 33 2.356 -7.620 2.389 1.00 0.00 C ATOM 456 CG ARG A 33 3.291 -7.005 1.360 1.00 0.00 C ATOM 457 CD ARG A 33 2.549 -6.631 0.087 1.00 0.00 C ATOM 458 NE ARG A 33 3.411 -6.700 -1.090 1.00 0.00 N ATOM 459 CZ ARG A 33 3.027 -6.327 -2.305 1.00 0.00 C ATOM 460 NH1 ARG A 33 1.802 -5.859 -2.503 1.00 0.00 N ATOM 461 NH2 ARG A 33 3.870 -6.419 -3.326 1.00 0.00 N ATOM 0 H ARG A 33 2.090 -5.068 2.552 1.00 0.00 H new ATOM 0 HA ARG A 33 0.310 -7.285 1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.857 -7.641 3.357 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.155 -8.655 2.112 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.764 -6.118 1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.088 -7.710 1.124 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.699 -7.300 -0.047 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.148 -5.622 0.184 1.00 0.00 H new ATOM 0 HE ARG A 33 4.360 -7.054 -0.972 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.152 -5.785 -1.721 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.510 -5.573 -3.438 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.814 -6.777 -3.178 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.574 -6.132 -4.259 1.00 0.00 H new ATOM 475 N ILE A 34 -0.080 -5.995 4.503 1.00 0.00 N ATOM 476 CA ILE A 34 -0.645 -6.044 5.846 1.00 0.00 C ATOM 477 C ILE A 34 -2.169 -6.057 5.801 1.00 0.00 C ATOM 478 O ILE A 34 -2.821 -6.647 6.663 1.00 0.00 O ATOM 479 CB ILE A 34 -0.178 -4.848 6.697 1.00 0.00 C ATOM 480 CG1 ILE A 34 -0.918 -3.576 6.277 1.00 0.00 C ATOM 481 CG2 ILE A 34 1.326 -4.659 6.566 1.00 0.00 C ATOM 482 CD1 ILE A 34 -2.085 -3.232 7.176 1.00 0.00 C ATOM 0 H ILE A 34 -0.151 -5.085 4.048 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.290 -6.967 6.305 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.409 -5.053 7.742 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.216 -2.742 6.271 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.279 -3.696 5.256 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.640 -3.810 7.173 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.837 -5.559 6.908 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.580 -4.472 5.522 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.563 -2.320 6.819 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.807 -4.048 7.163 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.727 -3.080 8.194 1.00 0.00 H new