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 168:sc= 0.102 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.134 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.47! K(o=-6.7!,f=-8.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.18! C(o=-6.7!,f=-10!) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0241 (180deg=-0.259) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= -1.52 (180deg=-3.15!) USER MOD Single : A 25 ASN : amide:sc= -0.278 X(o=-0.28,f=-0.28) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0937 USER MOD Single : A 30 GLN : amide:sc= -0.109 K(o=-0.11,f=-1.6) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -1.665 -5.599 -2.062 1.00 0.00 N ATOM 160 CA LYS A 14 -0.375 -5.736 -1.395 1.00 0.00 C ATOM 161 C LYS A 14 0.504 -4.518 -1.657 1.00 0.00 C ATOM 162 O LYS A 14 0.540 -3.992 -2.770 1.00 0.00 O ATOM 163 CB LYS A 14 0.336 -7.004 -1.872 1.00 0.00 C ATOM 164 CG LYS A 14 1.773 -7.112 -1.391 1.00 0.00 C ATOM 165 CD LYS A 14 1.842 -7.436 0.092 1.00 0.00 C ATOM 166 CE LYS A 14 1.752 -8.933 0.341 1.00 0.00 C ATOM 167 NZ LYS A 14 2.981 -9.645 -0.107 1.00 0.00 N ATOM 0 HA LYS A 14 -0.554 -5.809 -0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.221 -7.875 -1.526 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.323 -7.030 -2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.290 -7.886 -1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.294 -6.174 -1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.775 -7.053 0.506 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.030 -6.930 0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.594 -9.115 1.404 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.886 -9.337 -0.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.030 -10.576 0.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.953 -9.770 -1.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.819 -9.087 0.151 1.00 0.00 H new ATOM 181 N CYS A 15 1.214 -4.073 -0.625 1.00 0.00 N ATOM 182 CA CYS A 15 2.095 -2.918 -0.743 1.00 0.00 C ATOM 183 C CYS A 15 3.327 -3.256 -1.579 1.00 0.00 C ATOM 184 O CYS A 15 3.953 -4.297 -1.386 1.00 0.00 O ATOM 185 CB CYS A 15 2.523 -2.433 0.643 1.00 0.00 C ATOM 186 SG CYS A 15 3.106 -0.707 0.680 1.00 0.00 S ATOM 0 H CYS A 15 1.196 -4.496 0.303 1.00 0.00 H new ATOM 0 HA CYS A 15 1.544 -2.122 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.681 -2.536 1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.317 -3.081 1.014 1.00 0.00 H new ATOM 0 HG CYS A 15 3.204 -0.308 1.914 1.00 0.00 H new ATOM 191 N MET A 16 3.668 -2.367 -2.506 1.00 0.00 N ATOM 192 CA MET A 16 4.825 -2.570 -3.370 1.00 0.00 C ATOM 193 C MET A 16 6.060 -1.886 -2.793 1.00 0.00 C ATOM 194 O MET A 16 7.084 -1.767 -3.465 1.00 0.00 O ATOM 195 CB MET A 16 4.540 -2.035 -4.774 1.00 0.00 C ATOM 196 CG MET A 16 5.422 -2.649 -5.849 1.00 0.00 C ATOM 197 SD MET A 16 4.769 -4.209 -6.476 1.00 0.00 S ATOM 198 CE MET A 16 4.224 -3.716 -8.109 1.00 0.00 C ATOM 0 H MET A 16 3.160 -1.499 -2.678 1.00 0.00 H new ATOM 0 HA MET A 16 5.019 -3.641 -3.430 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.495 -2.224 -5.021 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.677 -0.954 -4.777 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.525 -1.945 -6.675 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.420 -2.814 -5.444 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.795 -4.575 -8.624 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.471 -2.933 -8.020 1.00 0.00 H new ATOM 0 HE3 MET A 16 5.074 -3.339 -8.678 1.00 0.00 H new ATOM 208 N GLU A 17 5.956 -1.439 -1.546 1.00 0.00 N ATOM 209 CA GLU A 17 7.066 -0.767 -0.881 1.00 0.00 C ATOM 210 C GLU A 17 7.696 -1.670 0.175 1.00 0.00 C ATOM 211 O GLU A 17 8.908 -1.888 0.179 1.00 0.00 O ATOM 212 CB GLU A 17 6.588 0.535 -0.234 1.00 0.00 C ATOM 213 CG GLU A 17 6.684 1.742 -1.152 1.00 0.00 C ATOM 214 CD GLU A 17 5.456 1.909 -2.026 1.00 0.00 C ATOM 215 OE1 GLU A 17 4.420 2.378 -1.509 1.00 0.00 O ATOM 216 OE2 GLU A 17 5.530 1.571 -3.225 1.00 0.00 O ATOM 0 H GLU A 17 5.115 -1.530 -0.976 1.00 0.00 H new ATOM 0 HA GLU A 17 7.820 -0.536 -1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.553 0.413 0.085 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.178 0.723 0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.823 2.641 -0.551 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.566 1.643 -1.785 1.00 0.00 H new ATOM 223 N CYS A 18 6.865 -2.194 1.070 1.00 0.00 N ATOM 224 CA CYS A 18 7.339 -3.073 2.132 1.00 0.00 C ATOM 225 C CYS A 18 6.906 -4.514 1.879 1.00 0.00 C ATOM 226 O CYS A 18 7.712 -5.439 1.962 1.00 0.00 O ATOM 227 CB CYS A 18 6.809 -2.601 3.488 1.00 0.00 C ATOM 228 SG CYS A 18 4.993 -2.499 3.583 1.00 0.00 S ATOM 0 H CYS A 18 5.859 -2.025 1.081 1.00 0.00 H new ATOM 0 HA CYS A 18 8.428 -3.035 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.165 -3.281 4.262 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.229 -1.620 3.709 1.00 0.00 H new ATOM 0 HG CYS A 18 4.643 -2.093 4.767 1.00 0.00 H new ATOM 233 N GLY A 19 5.626 -4.696 1.569 1.00 0.00 N ATOM 234 CA GLY A 19 5.107 -6.026 1.308 1.00 0.00 C ATOM 235 C GLY A 19 4.120 -6.481 2.364 1.00 0.00 C ATOM 236 O GLY A 19 4.119 -7.645 2.764 1.00 0.00 O ATOM 0 H GLY A 19 4.939 -3.946 1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.621 -6.038 0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.935 -6.733 1.261 1.00 0.00 H new ATOM 240 N LYS A 20 3.276 -5.561 2.818 1.00 0.00 N ATOM 241 CA LYS A 20 2.278 -5.872 3.835 1.00 0.00 C ATOM 242 C LYS A 20 0.884 -5.954 3.221 1.00 0.00 C ATOM 243 O LYS A 20 0.620 -5.361 2.176 1.00 0.00 O ATOM 244 CB LYS A 20 2.299 -4.814 4.940 1.00 0.00 C ATOM 245 CG LYS A 20 3.415 -5.013 5.951 1.00 0.00 C ATOM 246 CD LYS A 20 3.527 -3.830 6.898 1.00 0.00 C ATOM 247 CE LYS A 20 2.542 -3.943 8.051 1.00 0.00 C ATOM 248 NZ LYS A 20 1.130 -3.890 7.581 1.00 0.00 N ATOM 0 H LYS A 20 3.263 -4.593 2.497 1.00 0.00 H new ATOM 0 HA LYS A 20 2.524 -6.843 4.266 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.403 -3.828 4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.342 -4.826 5.461 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.231 -5.922 6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.361 -5.152 5.428 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.542 -3.772 7.290 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.343 -2.906 6.350 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.713 -4.878 8.584 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.719 -3.135 8.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.536 -3.454 8.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.075 -3.324 6.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.792 -4.854 7.389 1.00 0.00 H new ATOM 262 N ALA A 21 -0.005 -6.691 3.879 1.00 0.00 N ATOM 263 CA ALA A 21 -1.372 -6.847 3.400 1.00 0.00 C ATOM 264 C ALA A 21 -2.337 -5.980 4.202 1.00 0.00 C ATOM 265 O ALA A 21 -2.088 -5.671 5.368 1.00 0.00 O ATOM 266 CB ALA A 21 -1.792 -8.308 3.469 1.00 0.00 C ATOM 0 H ALA A 21 0.198 -7.189 4.746 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.406 -6.519 2.361 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.815 -8.410 3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.127 -8.908 2.848 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.735 -8.655 4.501 1.00 0.00 H new ATOM 272 N PHE A 22 -3.439 -5.589 3.570 1.00 0.00 N ATOM 273 CA PHE A 22 -4.440 -4.755 4.224 1.00 0.00 C ATOM 274 C PHE A 22 -5.850 -5.220 3.871 1.00 0.00 C ATOM 275 O PHE A 22 -6.081 -5.782 2.801 1.00 0.00 O ATOM 276 CB PHE A 22 -4.258 -3.290 3.819 1.00 0.00 C ATOM 277 CG PHE A 22 -2.885 -2.755 4.108 1.00 0.00 C ATOM 278 CD1 PHE A 22 -2.567 -2.268 5.366 1.00 0.00 C ATOM 279 CD2 PHE A 22 -1.912 -2.739 3.122 1.00 0.00 C ATOM 280 CE1 PHE A 22 -1.305 -1.774 5.634 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.647 -2.247 3.385 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.343 -1.764 4.643 1.00 0.00 C ATOM 0 H PHE A 22 -3.661 -5.837 2.606 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.305 -4.847 5.302 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.462 -3.188 2.753 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.994 -2.682 4.344 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.314 -2.275 6.146 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.144 -3.115 2.137 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.071 -1.396 6.618 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.103 -2.240 2.608 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.645 -1.379 4.851 1.00 0.00 H new ATOM 292 N GLY A 23 -6.790 -4.983 4.781 1.00 0.00 N ATOM 293 CA GLY A 23 -8.165 -5.384 4.548 1.00 0.00 C ATOM 294 C GLY A 23 -9.030 -4.237 4.063 1.00 0.00 C ATOM 295 O GLY A 23 -9.858 -4.411 3.169 1.00 0.00 O ATOM 0 H GLY A 23 -6.624 -4.521 5.675 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.186 -6.187 3.812 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.584 -5.786 5.470 1.00 0.00 H new ATOM 299 N ASP A 24 -8.839 -3.064 4.655 1.00 0.00 N ATOM 300 CA ASP A 24 -9.609 -1.883 4.278 1.00 0.00 C ATOM 301 C ASP A 24 -8.731 -0.874 3.544 1.00 0.00 C ATOM 302 O ASP A 24 -7.719 -0.417 4.072 1.00 0.00 O ATOM 303 CB ASP A 24 -10.226 -1.234 5.518 1.00 0.00 C ATOM 304 CG ASP A 24 -11.384 -0.318 5.175 1.00 0.00 C ATOM 305 OD1 ASP A 24 -12.443 -0.831 4.760 1.00 0.00 O ATOM 306 OD2 ASP A 24 -11.231 0.913 5.322 1.00 0.00 O ATOM 0 H ASP A 24 -8.158 -2.904 5.398 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.408 -2.199 3.607 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.571 -2.012 6.198 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.461 -0.665 6.046 1.00 0.00 H new ATOM 311 N ASN A 25 -9.127 -0.533 2.322 1.00 0.00 N ATOM 312 CA ASN A 25 -8.376 0.421 1.513 1.00 0.00 C ATOM 313 C ASN A 25 -8.009 1.656 2.331 1.00 0.00 C ATOM 314 O ASN A 25 -6.859 2.095 2.327 1.00 0.00 O ATOM 315 CB ASN A 25 -9.190 0.832 0.285 1.00 0.00 C ATOM 316 CG ASN A 25 -9.856 -0.352 -0.390 1.00 0.00 C ATOM 317 OD1 ASN A 25 -9.186 -1.226 -0.938 1.00 0.00 O ATOM 318 ND2 ASN A 25 -11.183 -0.383 -0.352 1.00 0.00 N ATOM 0 H ASN A 25 -9.963 -0.903 1.870 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.456 -0.063 1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.952 1.553 0.582 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.537 1.334 -0.429 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.688 -1.154 -0.789 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.697 0.364 0.114 1.00 0.00 H new ATOM 325 N SER A 26 -8.994 2.210 3.030 1.00 0.00 N ATOM 326 CA SER A 26 -8.775 3.396 3.850 1.00 0.00 C ATOM 327 C SER A 26 -7.391 3.366 4.491 1.00 0.00 C ATOM 328 O SER A 26 -6.706 4.386 4.564 1.00 0.00 O ATOM 329 CB SER A 26 -9.850 3.498 4.934 1.00 0.00 C ATOM 330 OG SER A 26 -9.981 4.830 5.398 1.00 0.00 O ATOM 0 H SER A 26 -9.951 1.857 3.045 1.00 0.00 H new ATOM 0 HA SER A 26 -8.837 4.271 3.203 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.805 3.152 4.538 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.594 2.843 5.767 1.00 0.00 H new ATOM 0 HG SER A 26 -10.675 4.869 6.089 1.00 0.00 H new ATOM 336 N SER A 27 -6.987 2.188 4.956 1.00 0.00 N ATOM 337 CA SER A 27 -5.686 2.024 5.595 1.00 0.00 C ATOM 338 C SER A 27 -4.574 1.951 4.553 1.00 0.00 C ATOM 339 O SER A 27 -3.520 2.569 4.710 1.00 0.00 O ATOM 340 CB SER A 27 -5.675 0.762 6.459 1.00 0.00 C ATOM 341 OG SER A 27 -4.705 0.857 7.488 1.00 0.00 O ATOM 0 H SER A 27 -7.541 1.333 4.902 1.00 0.00 H new ATOM 0 HA SER A 27 -5.508 2.892 6.230 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.661 0.609 6.897 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.465 -0.107 5.836 1.00 0.00 H new ATOM 0 HG SER A 27 -4.719 0.039 8.027 1.00 0.00 H new ATOM 347 N CYS A 28 -4.817 1.192 3.490 1.00 0.00 N ATOM 348 CA CYS A 28 -3.836 1.036 2.422 1.00 0.00 C ATOM 349 C CYS A 28 -3.215 2.379 2.054 1.00 0.00 C ATOM 350 O CYS A 28 -2.003 2.566 2.161 1.00 0.00 O ATOM 351 CB CYS A 28 -4.489 0.408 1.190 1.00 0.00 C ATOM 352 SG CYS A 28 -3.357 0.155 -0.197 1.00 0.00 S ATOM 0 H CYS A 28 -5.684 0.675 3.345 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.046 0.377 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.922 -0.552 1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.311 1.045 0.863 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.001 -0.382 -1.190 1.00 0.00 H new ATOM 358 N THR A 29 -4.054 3.314 1.617 1.00 0.00 N ATOM 359 CA THR A 29 -3.588 4.639 1.230 1.00 0.00 C ATOM 360 C THR A 29 -2.758 5.276 2.339 1.00 0.00 C ATOM 361 O THR A 29 -1.538 5.388 2.226 1.00 0.00 O ATOM 362 CB THR A 29 -4.766 5.571 0.887 1.00 0.00 C ATOM 363 OG1 THR A 29 -4.421 6.928 1.189 1.00 0.00 O ATOM 364 CG2 THR A 29 -6.013 5.175 1.663 1.00 0.00 C ATOM 0 H THR A 29 -5.060 3.177 1.523 1.00 0.00 H new ATOM 0 HA THR A 29 -2.967 4.509 0.344 1.00 0.00 H new ATOM 0 HB THR A 29 -4.976 5.478 -0.179 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.174 7.514 0.967 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.831 5.847 1.404 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.290 4.152 1.409 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.813 5.242 2.732 1.00 0.00 H new ATOM 372 N GLN A 30 -3.427 5.690 3.410 1.00 0.00 N ATOM 373 CA GLN A 30 -2.750 6.315 4.540 1.00 0.00 C ATOM 374 C GLN A 30 -1.370 5.702 4.754 1.00 0.00 C ATOM 375 O GLN A 30 -0.358 6.404 4.743 1.00 0.00 O ATOM 376 CB GLN A 30 -3.589 6.168 5.810 1.00 0.00 C ATOM 377 CG GLN A 30 -4.720 7.179 5.912 1.00 0.00 C ATOM 378 CD GLN A 30 -5.151 7.429 7.344 1.00 0.00 C ATOM 379 OE1 GLN A 30 -4.327 7.446 8.259 1.00 0.00 O ATOM 380 NE2 GLN A 30 -6.449 7.625 7.546 1.00 0.00 N ATOM 0 H GLN A 30 -4.437 5.604 3.519 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.626 7.375 4.316 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.008 5.162 5.845 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.939 6.273 6.679 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.403 8.120 5.462 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.574 6.822 5.336 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.097 7.602 6.758 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.798 7.798 8.489 1.00 0.00 H new ATOM 389 N HIS A 31 -1.336 4.388 4.949 1.00 0.00 N ATOM 390 CA HIS A 31 -0.079 3.679 5.166 1.00 0.00 C ATOM 391 C HIS A 31 1.028 4.256 4.288 1.00 0.00 C ATOM 392 O HIS A 31 2.122 4.550 4.767 1.00 0.00 O ATOM 393 CB HIS A 31 -0.252 2.189 4.875 1.00 0.00 C ATOM 394 CG HIS A 31 1.042 1.465 4.663 1.00 0.00 C ATOM 395 ND1 HIS A 31 2.024 1.383 5.627 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.511 0.787 3.590 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.043 0.686 5.156 1.00 0.00 C ATOM 398 NE2 HIS A 31 2.757 0.313 3.921 1.00 0.00 N ATOM 0 H HIS A 31 -2.164 3.792 4.961 1.00 0.00 H new ATOM 0 HA HIS A 31 0.206 3.806 6.210 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.787 1.725 5.704 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.875 2.070 3.988 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.972 1.796 6.558 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.001 0.645 2.649 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.954 0.460 5.690 1.00 0.00 H new ATOM 406 N GLN A 32 0.734 4.413 3.001 1.00 0.00 N ATOM 407 CA GLN A 32 1.706 4.953 2.057 1.00 0.00 C ATOM 408 C GLN A 32 2.391 6.190 2.628 1.00 0.00 C ATOM 409 O GLN A 32 3.605 6.351 2.506 1.00 0.00 O ATOM 410 CB GLN A 32 1.023 5.299 0.732 1.00 0.00 C ATOM 411 CG GLN A 32 0.556 4.080 -0.047 1.00 0.00 C ATOM 412 CD GLN A 32 0.470 4.340 -1.539 1.00 0.00 C ATOM 413 OE1 GLN A 32 1.464 4.232 -2.257 1.00 0.00 O ATOM 414 NE2 GLN A 32 -0.722 4.684 -2.012 1.00 0.00 N ATOM 0 H GLN A 32 -0.168 4.174 2.589 1.00 0.00 H new ATOM 0 HA GLN A 32 2.464 4.191 1.879 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.166 5.943 0.931 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.715 5.872 0.114 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.242 3.252 0.135 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.422 3.771 0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.519 4.761 -1.380 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.841 4.871 -3.008 1.00 0.00 H new ATOM 423 N ARG A 33 1.604 7.061 3.251 1.00 0.00 N ATOM 424 CA ARG A 33 2.135 8.285 3.839 1.00 0.00 C ATOM 425 C ARG A 33 3.527 8.051 4.417 1.00 0.00 C ATOM 426 O ARG A 33 4.485 8.736 4.055 1.00 0.00 O ATOM 427 CB ARG A 33 1.196 8.799 4.933 1.00 0.00 C ATOM 428 CG ARG A 33 -0.088 9.410 4.397 1.00 0.00 C ATOM 429 CD ARG A 33 -1.202 9.361 5.431 1.00 0.00 C ATOM 430 NE ARG A 33 -0.843 10.072 6.655 1.00 0.00 N ATOM 431 CZ ARG A 33 -1.697 10.307 7.645 1.00 0.00 C ATOM 432 NH1 ARG A 33 -2.952 9.888 7.556 1.00 0.00 N ATOM 433 NH2 ARG A 33 -1.296 10.961 8.728 1.00 0.00 N ATOM 0 H ARG A 33 0.597 6.942 3.362 1.00 0.00 H new ATOM 0 HA ARG A 33 2.209 9.035 3.051 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.945 7.975 5.601 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.721 9.544 5.530 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.094 10.444 4.105 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.399 8.876 3.499 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.107 9.798 5.010 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.431 8.322 5.669 1.00 0.00 H new ATOM 0 HE ARG A 33 0.115 10.406 6.755 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.264 9.384 6.726 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.606 10.070 8.318 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.331 11.284 8.801 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.953 11.141 9.488 1.00 0.00 H new ATOM 447 N LEU A 34 3.633 7.080 5.317 1.00 0.00 N ATOM 448 CA LEU A 34 4.908 6.755 5.946 1.00 0.00 C ATOM 449 C LEU A 34 5.959 6.404 4.898 1.00 0.00 C ATOM 450 O LEU A 34 7.124 6.782 5.020 1.00 0.00 O ATOM 451 CB LEU A 34 4.736 5.590 6.922 1.00 0.00 C ATOM 452 CG LEU A 34 4.762 4.190 6.307 1.00 0.00 C ATOM 453 CD1 LEU A 34 6.192 3.763 6.013 1.00 0.00 C ATOM 454 CD2 LEU A 34 4.085 3.189 7.231 1.00 0.00 C ATOM 0 H LEU A 34 2.851 6.504 5.628 1.00 0.00 H new ATOM 0 HA LEU A 34 5.248 7.633 6.495 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.525 5.651 7.672 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.789 5.718 7.446 1.00 0.00 H new ATOM 0 HG LEU A 34 4.211 4.217 5.367 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.191 2.764 5.576 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.645 4.465 5.313 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.766 3.753 6.939 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.113 2.198 6.777 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.608 3.165 8.187 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.048 3.485 7.392 1.00 0.00 H new ATOM 466 N HIS A 35 5.538 5.680 3.865 1.00 0.00 N ATOM 467 CA HIS A 35 6.443 5.280 2.793 1.00 0.00 C ATOM 468 C HIS A 35 6.937 6.497 2.017 1.00 0.00 C ATOM 469 O HIS A 35 8.109 6.577 1.646 1.00 0.00 O ATOM 470 CB HIS A 35 5.743 4.306 1.844 1.00 0.00 C ATOM 471 CG HIS A 35 5.906 2.869 2.234 1.00 0.00 C ATOM 472 ND1 HIS A 35 6.994 2.400 2.941 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.111 1.796 2.014 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.861 1.100 3.136 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.727 0.709 2.584 1.00 0.00 N ATOM 0 H HIS A 35 4.577 5.359 3.748 1.00 0.00 H new ATOM 0 HA HIS A 35 7.303 4.784 3.243 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.680 4.546 1.809 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.135 4.447 0.837 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.168 1.795 1.488 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.561 0.465 3.658 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.367 -0.245 2.581 1.00 0.00 H new