USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 155 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 80:sc= 0.303 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.502 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.72 K(o=-2.6,f=-7.5!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.671 K(o=-2.6,f=-3.7) USER MOD Single : A 14 LYS NZ :NH3+ -146:sc= -5.47! (180deg=-7.56!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0607) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.533 USER MOD Single : A 27 SER OG : rot 80:sc= 1.25 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.767 F(o=-2.1!,f=-0.77) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -2.279 -4.687 -1.584 1.00 0.00 N ATOM 160 CA LYS A 14 -1.013 -5.026 -0.947 1.00 0.00 C ATOM 161 C LYS A 14 0.054 -3.984 -1.268 1.00 0.00 C ATOM 162 O LYS A 14 0.302 -3.672 -2.433 1.00 0.00 O ATOM 163 CB LYS A 14 -0.543 -6.409 -1.404 1.00 0.00 C ATOM 164 CG LYS A 14 0.637 -6.944 -0.611 1.00 0.00 C ATOM 165 CD LYS A 14 0.180 -7.745 0.597 1.00 0.00 C ATOM 166 CE LYS A 14 1.294 -8.631 1.132 1.00 0.00 C ATOM 167 NZ LYS A 14 2.355 -7.838 1.813 1.00 0.00 N ATOM 0 HA LYS A 14 -1.170 -5.040 0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.373 -7.111 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.269 -6.360 -2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.253 -7.573 -1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.262 -6.114 -0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.154 -7.065 1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.677 -8.361 0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.877 -9.356 1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.734 -9.197 0.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.280 -8.287 1.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.369 -6.873 1.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.159 -7.800 2.834 1.00 0.00 H new ATOM 181 N CYS A 15 0.685 -3.450 -0.227 1.00 0.00 N ATOM 182 CA CYS A 15 1.726 -2.444 -0.397 1.00 0.00 C ATOM 183 C CYS A 15 2.773 -2.910 -1.404 1.00 0.00 C ATOM 184 O CYS A 15 3.179 -4.072 -1.400 1.00 0.00 O ATOM 185 CB CYS A 15 2.394 -2.139 0.946 1.00 0.00 C ATOM 186 SG CYS A 15 3.283 -0.550 0.990 1.00 0.00 S ATOM 0 H CYS A 15 0.493 -3.698 0.744 1.00 0.00 H new ATOM 0 HA CYS A 15 1.260 -1.535 -0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.633 -2.139 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.093 -2.941 1.182 1.00 0.00 H new ATOM 0 HG CYS A 15 2.434 0.417 1.171 1.00 0.00 H new ATOM 191 N MET A 16 3.206 -1.995 -2.265 1.00 0.00 N ATOM 192 CA MET A 16 4.207 -2.312 -3.277 1.00 0.00 C ATOM 193 C MET A 16 5.601 -1.905 -2.809 1.00 0.00 C ATOM 194 O MET A 16 6.600 -2.486 -3.230 1.00 0.00 O ATOM 195 CB MET A 16 3.873 -1.608 -4.594 1.00 0.00 C ATOM 196 CG MET A 16 4.584 -2.203 -5.799 1.00 0.00 C ATOM 197 SD MET A 16 6.293 -1.647 -5.941 1.00 0.00 S ATOM 198 CE MET A 16 7.129 -3.199 -6.257 1.00 0.00 C ATOM 0 H MET A 16 2.880 -1.029 -2.282 1.00 0.00 H new ATOM 0 HA MET A 16 4.197 -3.390 -3.437 1.00 0.00 H new ATOM 0 HB2 MET A 16 2.796 -1.654 -4.758 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.138 -0.554 -4.510 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.565 -3.290 -5.727 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.042 -1.934 -6.705 1.00 0.00 H new ATOM 0 HE1 MET A 16 8.198 -3.020 -6.369 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.960 -3.880 -5.423 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.738 -3.643 -7.172 1.00 0.00 H new ATOM 208 N GLU A 17 5.659 -0.902 -1.938 1.00 0.00 N ATOM 209 CA GLU A 17 6.931 -0.418 -1.415 1.00 0.00 C ATOM 210 C GLU A 17 7.571 -1.454 -0.495 1.00 0.00 C ATOM 211 O GLU A 17 8.588 -2.059 -0.835 1.00 0.00 O ATOM 212 CB GLU A 17 6.729 0.897 -0.658 1.00 0.00 C ATOM 213 CG GLU A 17 7.996 1.424 -0.006 1.00 0.00 C ATOM 214 CD GLU A 17 9.101 1.690 -1.010 1.00 0.00 C ATOM 215 OE1 GLU A 17 9.831 0.738 -1.357 1.00 0.00 O ATOM 216 OE2 GLU A 17 9.236 2.852 -1.449 1.00 0.00 O ATOM 0 H GLU A 17 4.841 -0.409 -1.580 1.00 0.00 H new ATOM 0 HA GLU A 17 7.599 -0.245 -2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.346 1.649 -1.348 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.969 0.752 0.109 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.768 2.345 0.530 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.347 0.703 0.733 1.00 0.00 H new ATOM 223 N CYS A 18 6.968 -1.653 0.672 1.00 0.00 N ATOM 224 CA CYS A 18 7.477 -2.614 1.643 1.00 0.00 C ATOM 225 C CYS A 18 6.809 -3.974 1.464 1.00 0.00 C ATOM 226 O CYS A 18 7.475 -5.008 1.450 1.00 0.00 O ATOM 227 CB CYS A 18 7.247 -2.103 3.067 1.00 0.00 C ATOM 228 SG CYS A 18 5.497 -2.071 3.572 1.00 0.00 S ATOM 0 H CYS A 18 6.125 -1.161 0.969 1.00 0.00 H new ATOM 0 HA CYS A 18 8.548 -2.730 1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.803 -2.733 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.657 -1.096 3.151 1.00 0.00 H new ATOM 0 HG CYS A 18 4.783 -1.529 2.630 1.00 0.00 H new ATOM 233 N GLY A 19 5.486 -3.964 1.328 1.00 0.00 N ATOM 234 CA GLY A 19 4.749 -5.201 1.153 1.00 0.00 C ATOM 235 C GLY A 19 4.066 -5.655 2.427 1.00 0.00 C ATOM 236 O GLY A 19 4.654 -6.376 3.233 1.00 0.00 O ATOM 0 H GLY A 19 4.912 -3.121 1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.001 -5.067 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.430 -5.981 0.812 1.00 0.00 H new ATOM 240 N LYS A 20 2.820 -5.231 2.612 1.00 0.00 N ATOM 241 CA LYS A 20 2.055 -5.598 3.798 1.00 0.00 C ATOM 242 C LYS A 20 0.572 -5.737 3.467 1.00 0.00 C ATOM 243 O LYS A 20 0.077 -5.123 2.523 1.00 0.00 O ATOM 244 CB LYS A 20 2.246 -4.551 4.897 1.00 0.00 C ATOM 245 CG LYS A 20 3.483 -4.782 5.749 1.00 0.00 C ATOM 246 CD LYS A 20 3.774 -3.590 6.645 1.00 0.00 C ATOM 247 CE LYS A 20 4.749 -3.952 7.755 1.00 0.00 C ATOM 248 NZ LYS A 20 4.099 -4.765 8.820 1.00 0.00 N ATOM 0 H LYS A 20 2.319 -4.633 1.955 1.00 0.00 H new ATOM 0 HA LYS A 20 2.422 -6.561 4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.309 -3.564 4.440 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.367 -4.548 5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.343 -5.673 6.361 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.341 -4.971 5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.186 -2.777 6.048 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.844 -3.225 7.081 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.588 -4.507 7.335 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.157 -3.040 8.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.727 -4.820 9.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.201 -4.320 9.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.915 -5.724 8.461 1.00 0.00 H new ATOM 262 N ALA A 21 -0.131 -6.548 4.251 1.00 0.00 N ATOM 263 CA ALA A 21 -1.557 -6.765 4.043 1.00 0.00 C ATOM 264 C ALA A 21 -2.388 -5.866 4.953 1.00 0.00 C ATOM 265 O ALA A 21 -2.000 -5.586 6.088 1.00 0.00 O ATOM 266 CB ALA A 21 -1.909 -8.226 4.278 1.00 0.00 C ATOM 0 H ALA A 21 0.264 -7.066 5.036 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.791 -6.508 3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.977 -8.373 4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.349 -8.852 3.583 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.653 -8.502 5.301 1.00 0.00 H new ATOM 272 N PHE A 22 -3.532 -5.416 4.449 1.00 0.00 N ATOM 273 CA PHE A 22 -4.416 -4.547 5.216 1.00 0.00 C ATOM 274 C PHE A 22 -5.879 -4.855 4.911 1.00 0.00 C ATOM 275 O PHE A 22 -6.244 -5.123 3.767 1.00 0.00 O ATOM 276 CB PHE A 22 -4.117 -3.078 4.907 1.00 0.00 C ATOM 277 CG PHE A 22 -2.808 -2.602 5.469 1.00 0.00 C ATOM 278 CD1 PHE A 22 -1.613 -2.936 4.854 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.774 -1.820 6.613 1.00 0.00 C ATOM 280 CE1 PHE A 22 -0.406 -2.499 5.369 1.00 0.00 C ATOM 281 CE2 PHE A 22 -1.571 -1.380 7.131 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.386 -1.721 6.510 1.00 0.00 C ATOM 0 H PHE A 22 -3.869 -5.639 3.512 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.237 -4.732 6.275 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.113 -2.936 3.826 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.921 -2.460 5.306 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.624 -3.545 3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.697 -1.552 7.105 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.519 -2.766 4.880 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.558 -0.769 8.022 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.555 -1.380 6.916 1.00 0.00 H new ATOM 292 N GLY A 23 -6.714 -4.815 5.945 1.00 0.00 N ATOM 293 CA GLY A 23 -8.128 -5.092 5.769 1.00 0.00 C ATOM 294 C GLY A 23 -8.674 -4.519 4.476 1.00 0.00 C ATOM 295 O GLY A 23 -8.936 -5.256 3.525 1.00 0.00 O ATOM 0 H GLY A 23 -6.436 -4.596 6.902 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.288 -6.170 5.781 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.684 -4.677 6.610 1.00 0.00 H new ATOM 299 N ASP A 24 -8.847 -3.203 4.440 1.00 0.00 N ATOM 300 CA ASP A 24 -9.366 -2.531 3.254 1.00 0.00 C ATOM 301 C ASP A 24 -8.342 -1.550 2.693 1.00 0.00 C ATOM 302 O ASP A 24 -7.615 -0.900 3.444 1.00 0.00 O ATOM 303 CB ASP A 24 -10.666 -1.797 3.585 1.00 0.00 C ATOM 304 CG ASP A 24 -10.552 -0.956 4.841 1.00 0.00 C ATOM 305 OD1 ASP A 24 -9.494 -0.322 5.036 1.00 0.00 O ATOM 306 OD2 ASP A 24 -11.521 -0.931 5.629 1.00 0.00 O ATOM 0 H ASP A 24 -8.635 -2.579 5.219 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.569 -3.289 2.497 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.942 -1.157 2.747 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.469 -2.524 3.709 1.00 0.00 H new ATOM 311 N ASN A 25 -8.290 -1.448 1.369 1.00 0.00 N ATOM 312 CA ASN A 25 -7.354 -0.547 0.707 1.00 0.00 C ATOM 313 C ASN A 25 -7.422 0.851 1.316 1.00 0.00 C ATOM 314 O ASN A 25 -6.394 1.476 1.578 1.00 0.00 O ATOM 315 CB ASN A 25 -7.652 -0.478 -0.792 1.00 0.00 C ATOM 316 CG ASN A 25 -7.248 0.850 -1.401 1.00 0.00 C ATOM 317 OD1 ASN A 25 -8.097 1.669 -1.752 1.00 0.00 O ATOM 318 ND2 ASN A 25 -5.944 1.069 -1.531 1.00 0.00 N ATOM 0 H ASN A 25 -8.885 -1.979 0.733 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.347 -0.939 0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.124 -1.284 -1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.717 -0.641 -0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.612 1.944 -1.935 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.275 0.362 -1.226 1.00 0.00 H new ATOM 325 N SER A 26 -8.640 1.334 1.538 1.00 0.00 N ATOM 326 CA SER A 26 -8.843 2.659 2.112 1.00 0.00 C ATOM 327 C SER A 26 -7.782 2.963 3.166 1.00 0.00 C ATOM 328 O SER A 26 -7.197 4.046 3.180 1.00 0.00 O ATOM 329 CB SER A 26 -10.238 2.761 2.732 1.00 0.00 C ATOM 330 OG SER A 26 -10.449 1.735 3.686 1.00 0.00 O ATOM 0 H SER A 26 -9.501 0.828 1.329 1.00 0.00 H new ATOM 0 HA SER A 26 -8.755 3.393 1.311 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.357 3.734 3.208 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.993 2.694 1.949 1.00 0.00 H new ATOM 0 HG SER A 26 -11.347 1.823 4.068 1.00 0.00 H new ATOM 336 N SER A 27 -7.540 1.998 4.048 1.00 0.00 N ATOM 337 CA SER A 27 -6.553 2.162 5.109 1.00 0.00 C ATOM 338 C SER A 27 -5.155 2.342 4.526 1.00 0.00 C ATOM 339 O SER A 27 -4.415 3.242 4.926 1.00 0.00 O ATOM 340 CB SER A 27 -6.576 0.954 6.047 1.00 0.00 C ATOM 341 OG SER A 27 -7.782 0.907 6.789 1.00 0.00 O ATOM 0 H SER A 27 -8.014 1.095 4.049 1.00 0.00 H new ATOM 0 HA SER A 27 -6.809 3.057 5.676 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.466 0.037 5.467 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.727 1.003 6.729 1.00 0.00 H new ATOM 0 HG SER A 27 -8.493 0.524 6.234 1.00 0.00 H new ATOM 347 N CYS A 28 -4.799 1.479 3.581 1.00 0.00 N ATOM 348 CA CYS A 28 -3.489 1.541 2.943 1.00 0.00 C ATOM 349 C CYS A 28 -3.120 2.980 2.598 1.00 0.00 C ATOM 350 O CYS A 28 -1.984 3.409 2.807 1.00 0.00 O ATOM 351 CB CYS A 28 -3.473 0.680 1.679 1.00 0.00 C ATOM 352 SG CYS A 28 -1.834 0.485 0.940 1.00 0.00 S ATOM 0 H CYS A 28 -5.399 0.728 3.240 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.751 1.155 3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.871 -0.306 1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.142 1.124 0.942 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.923 -0.260 -0.122 1.00 0.00 H new ATOM 358 N THR A 29 -4.086 3.722 2.065 1.00 0.00 N ATOM 359 CA THR A 29 -3.862 5.112 1.688 1.00 0.00 C ATOM 360 C THR A 29 -2.890 5.792 2.645 1.00 0.00 C ATOM 361 O THR A 29 -2.045 6.583 2.227 1.00 0.00 O ATOM 362 CB THR A 29 -5.182 5.907 1.664 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.070 7.013 0.762 1.00 0.00 O ATOM 364 CG2 THR A 29 -5.534 6.413 3.054 1.00 0.00 C ATOM 0 H THR A 29 -5.031 3.383 1.885 1.00 0.00 H new ATOM 0 HA THR A 29 -3.433 5.102 0.686 1.00 0.00 H new ATOM 0 HB THR A 29 -5.976 5.241 1.326 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.913 7.513 0.751 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.469 6.971 3.012 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.647 5.567 3.732 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.739 7.065 3.416 1.00 0.00 H new ATOM 372 N GLN A 30 -3.015 5.478 3.930 1.00 0.00 N ATOM 373 CA GLN A 30 -2.146 6.060 4.946 1.00 0.00 C ATOM 374 C GLN A 30 -0.848 5.269 5.070 1.00 0.00 C ATOM 375 O GLN A 30 0.234 5.846 5.184 1.00 0.00 O ATOM 376 CB GLN A 30 -2.862 6.101 6.297 1.00 0.00 C ATOM 377 CG GLN A 30 -1.917 6.110 7.487 1.00 0.00 C ATOM 378 CD GLN A 30 -1.126 7.398 7.595 1.00 0.00 C ATOM 379 OE1 GLN A 30 0.096 7.303 8.107 1.00 0.00 O flip ATOM 380 NE2 GLN A 30 -1.608 8.469 7.224 1.00 0.00 N flip ATOM 0 H GLN A 30 -3.709 4.824 4.292 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.903 7.078 4.640 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.492 6.989 6.338 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.523 5.237 6.375 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.490 5.963 8.402 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.227 5.270 7.404 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.551 8.497 6.836 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.064 9.328 7.304 1.00 0.00 H new ATOM 389 N HIS A 31 -0.962 3.945 5.047 1.00 0.00 N ATOM 390 CA HIS A 31 0.203 3.075 5.156 1.00 0.00 C ATOM 391 C HIS A 31 1.261 3.450 4.122 1.00 0.00 C ATOM 392 O HIS A 31 2.444 3.161 4.299 1.00 0.00 O ATOM 393 CB HIS A 31 -0.207 1.613 4.975 1.00 0.00 C ATOM 394 CG HIS A 31 0.955 0.675 4.854 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.759 0.332 5.920 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.445 0.006 3.785 1.00 0.00 C ATOM 397 CE1 HIS A 31 2.695 -0.506 5.511 1.00 0.00 C ATOM 398 NE2 HIS A 31 2.526 -0.720 4.219 1.00 0.00 N ATOM 0 H HIS A 31 -1.850 3.451 4.954 1.00 0.00 H new ATOM 0 HA HIS A 31 0.630 3.205 6.150 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.822 1.309 5.822 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.828 1.526 4.083 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.058 0.037 2.777 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.467 -0.942 6.128 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.105 -1.326 3.638 1.00 0.00 H new ATOM 406 N GLN A 32 0.825 4.095 3.045 1.00 0.00 N ATOM 407 CA GLN A 32 1.735 4.508 1.983 1.00 0.00 C ATOM 408 C GLN A 32 2.535 5.738 2.399 1.00 0.00 C ATOM 409 O GLN A 32 3.692 5.899 2.011 1.00 0.00 O ATOM 410 CB GLN A 32 0.955 4.802 0.700 1.00 0.00 C ATOM 411 CG GLN A 32 1.795 4.688 -0.562 1.00 0.00 C ATOM 412 CD GLN A 32 0.994 4.951 -1.822 1.00 0.00 C ATOM 413 OE1 GLN A 32 -0.011 5.663 -1.795 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.434 4.377 -2.935 1.00 0.00 N ATOM 0 H GLN A 32 -0.151 4.343 2.885 1.00 0.00 H new ATOM 0 HA GLN A 32 2.431 3.690 1.797 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.114 4.113 0.630 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.539 5.808 0.760 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.623 5.395 -0.508 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.231 3.690 -0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.271 3.795 -2.912 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.935 4.518 -3.813 1.00 0.00 H new ATOM 423 N ARG A 33 1.910 6.604 3.191 1.00 0.00 N ATOM 424 CA ARG A 33 2.563 7.820 3.659 1.00 0.00 C ATOM 425 C ARG A 33 3.702 7.491 4.620 1.00 0.00 C ATOM 426 O ARG A 33 4.516 8.353 4.953 1.00 0.00 O ATOM 427 CB ARG A 33 1.550 8.737 4.346 1.00 0.00 C ATOM 428 CG ARG A 33 1.871 10.215 4.204 1.00 0.00 C ATOM 429 CD ARG A 33 1.194 10.817 2.982 1.00 0.00 C ATOM 430 NE ARG A 33 1.929 10.529 1.753 1.00 0.00 N ATOM 431 CZ ARG A 33 1.604 11.034 0.567 1.00 0.00 C ATOM 432 NH1 ARG A 33 0.562 11.846 0.452 1.00 0.00 N ATOM 433 NH2 ARG A 33 2.321 10.725 -0.505 1.00 0.00 N ATOM 0 H ARG A 33 0.952 6.485 3.522 1.00 0.00 H new ATOM 0 HA ARG A 33 2.979 8.335 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.561 8.547 3.930 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.504 8.484 5.405 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.548 10.746 5.099 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.950 10.348 4.126 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.180 10.425 2.899 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.109 11.896 3.109 1.00 0.00 H new ATOM 0 HE ARG A 33 2.735 9.907 1.808 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.008 12.084 1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.315 12.232 -0.459 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.122 10.100 -0.420 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.071 11.113 -1.415 1.00 0.00 H new ATOM 447 N LEU A 34 3.752 6.240 5.063 1.00 0.00 N ATOM 448 CA LEU A 34 4.790 5.796 5.987 1.00 0.00 C ATOM 449 C LEU A 34 6.123 5.625 5.266 1.00 0.00 C ATOM 450 O LEU A 34 7.185 5.655 5.889 1.00 0.00 O ATOM 451 CB LEU A 34 4.382 4.478 6.648 1.00 0.00 C ATOM 452 CG LEU A 34 3.263 4.566 7.687 1.00 0.00 C ATOM 453 CD1 LEU A 34 1.960 4.997 7.033 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.090 3.232 8.399 1.00 0.00 C ATOM 0 H LEU A 34 3.086 5.515 4.797 1.00 0.00 H new ATOM 0 HA LEU A 34 4.909 6.559 6.756 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.072 3.784 5.867 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.262 4.047 7.126 1.00 0.00 H new ATOM 0 HG LEU A 34 3.539 5.317 8.428 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.176 5.054 7.788 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.091 5.976 6.571 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.678 4.271 6.271 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.290 3.313 9.135 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.837 2.461 7.671 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.019 2.965 8.902 1.00 0.00 H new ATOM 466 N HIS A 35 6.060 5.448 3.950 1.00 0.00 N ATOM 467 CA HIS A 35 7.264 5.276 3.144 1.00 0.00 C ATOM 468 C HIS A 35 7.482 6.478 2.230 1.00 0.00 C ATOM 469 O HIS A 35 8.241 6.407 1.262 1.00 0.00 O ATOM 470 CB HIS A 35 7.165 3.998 2.310 1.00 0.00 C ATOM 471 CG HIS A 35 6.345 2.924 2.955 1.00 0.00 C ATOM 472 ND1 HIS A 35 6.880 1.972 3.798 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.021 2.654 2.878 1.00 0.00 C ATOM 474 CE1 HIS A 35 5.920 1.163 4.210 1.00 0.00 C ATOM 475 NE2 HIS A 35 4.782 1.555 3.666 1.00 0.00 N ATOM 0 H HIS A 35 5.189 5.420 3.419 1.00 0.00 H new ATOM 0 HA HIS A 35 8.116 5.196 3.819 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.733 4.240 1.339 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.169 3.616 2.125 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.288 3.201 2.303 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.045 0.324 4.878 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.874 1.113 3.808 1.00 0.00 H new