USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 100:sc= -0.455 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.592 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -8.15! C(o=-16!,f=-17!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.4! C(o=-16!,f=-15!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.445 X(o=-0.44,f=-0.058) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.367 USER MOD Single : A 27 HIS : no HD1:sc= -2.59! C(o=-2.6!,f=-3.1!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -127:sc= -0.189 (180deg=-1.55!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.656 -3.419 -0.459 1.00 0.00 N ATOM 149 CA PHE A 13 -6.753 -2.326 -0.121 1.00 0.00 C ATOM 150 C PHE A 13 -5.474 -2.856 0.521 1.00 0.00 C ATOM 151 O PHE A 13 -5.457 -3.210 1.700 1.00 0.00 O ATOM 152 CB PHE A 13 -7.442 -1.342 0.827 1.00 0.00 C ATOM 153 CG PHE A 13 -8.749 -0.819 0.302 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.775 0.186 -0.651 1.00 0.00 C ATOM 155 CD2 PHE A 13 -9.950 -1.333 0.761 1.00 0.00 C ATOM 156 CE1 PHE A 13 -9.975 0.669 -1.136 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.154 -0.854 0.281 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.167 0.148 -0.670 1.00 0.00 C ATOM 0 HA PHE A 13 -6.489 -1.808 -1.043 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.615 -1.833 1.785 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.773 -0.502 1.015 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.846 0.597 -1.019 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.946 -2.118 1.503 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.981 1.453 -1.879 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.084 -1.262 0.649 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.106 0.523 -1.048 1.00 0.00 H new ATOM 168 N LYS A 14 -4.403 -2.908 -0.265 1.00 0.00 N ATOM 169 CA LYS A 14 -3.118 -3.393 0.224 1.00 0.00 C ATOM 170 C LYS A 14 -2.047 -2.314 0.103 1.00 0.00 C ATOM 171 O LYS A 14 -1.645 -1.945 -1.002 1.00 0.00 O ATOM 172 CB LYS A 14 -2.692 -4.640 -0.554 1.00 0.00 C ATOM 173 CG LYS A 14 -1.231 -5.010 -0.358 1.00 0.00 C ATOM 174 CD LYS A 14 -1.032 -5.851 0.892 1.00 0.00 C ATOM 175 CE LYS A 14 0.128 -6.821 0.731 1.00 0.00 C ATOM 176 NZ LYS A 14 -0.281 -8.061 0.016 1.00 0.00 N ATOM 0 H LYS A 14 -4.400 -2.620 -1.243 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.231 -3.650 1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.315 -5.480 -0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.877 -4.477 -1.616 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.874 -5.560 -1.229 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.631 -4.103 -0.287 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.847 -5.199 1.745 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.945 -6.406 1.108 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.935 -6.335 0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.523 -7.081 1.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.538 -8.696 -0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.033 -8.539 0.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.634 -7.815 -0.931 1.00 0.00 H new ATOM 190 N CYS A 15 -1.586 -1.813 1.244 1.00 0.00 N ATOM 191 CA CYS A 15 -0.560 -0.777 1.266 1.00 0.00 C ATOM 192 C CYS A 15 0.735 -1.281 0.635 1.00 0.00 C ATOM 193 O CYS A 15 1.413 -2.143 1.190 1.00 0.00 O ATOM 194 CB CYS A 15 -0.297 -0.322 2.702 1.00 0.00 C ATOM 195 SG CYS A 15 0.698 1.199 2.830 1.00 0.00 S ATOM 0 H CYS A 15 -1.907 -2.108 2.166 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.921 0.071 0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.252 -0.161 3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.212 -1.123 3.238 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.086 2.213 3.046 1.00 0.00 H new ATOM 200 N ASN A 16 1.070 -0.734 -0.530 1.00 0.00 N ATOM 201 CA ASN A 16 2.283 -1.128 -1.237 1.00 0.00 C ATOM 202 C ASN A 16 3.524 -0.597 -0.525 1.00 0.00 C ATOM 203 O ASN A 16 4.626 -1.112 -0.712 1.00 0.00 O ATOM 204 CB ASN A 16 2.248 -0.613 -2.677 1.00 0.00 C ATOM 205 CG ASN A 16 0.901 -0.832 -3.337 1.00 0.00 C ATOM 206 OD1 ASN A 16 0.641 -1.892 -3.907 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.035 0.173 -3.263 1.00 0.00 N ATOM 0 H ASN A 16 0.519 -0.018 -1.003 1.00 0.00 H new ATOM 0 HA ASN A 16 2.330 -2.217 -1.248 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.485 0.451 -2.685 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.021 -1.116 -3.259 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.888 0.084 -3.689 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.293 1.034 -2.780 1.00 0.00 H new ATOM 214 N GLU A 17 3.336 0.435 0.291 1.00 0.00 N ATOM 215 CA GLU A 17 4.440 1.035 1.030 1.00 0.00 C ATOM 216 C GLU A 17 5.064 0.027 1.990 1.00 0.00 C ATOM 217 O GLU A 17 6.282 -0.155 2.013 1.00 0.00 O ATOM 218 CB GLU A 17 3.957 2.263 1.805 1.00 0.00 C ATOM 219 CG GLU A 17 3.162 3.243 0.960 1.00 0.00 C ATOM 220 CD GLU A 17 3.147 4.641 1.546 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.156 5.360 1.388 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.128 5.016 2.162 1.00 0.00 O ATOM 0 H GLU A 17 2.430 0.873 0.457 1.00 0.00 H new ATOM 0 HA GLU A 17 5.199 1.344 0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.340 1.935 2.642 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.820 2.778 2.228 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.586 3.278 -0.044 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.138 2.884 0.861 1.00 0.00 H new ATOM 229 N CYS A 18 4.221 -0.627 2.782 1.00 0.00 N ATOM 230 CA CYS A 18 4.687 -1.617 3.745 1.00 0.00 C ATOM 231 C CYS A 18 4.144 -3.003 3.408 1.00 0.00 C ATOM 232 O CYS A 18 4.843 -4.006 3.546 1.00 0.00 O ATOM 233 CB CYS A 18 4.262 -1.221 5.161 1.00 0.00 C ATOM 234 SG CYS A 18 2.458 -1.123 5.395 1.00 0.00 S ATOM 0 H CYS A 18 3.210 -0.489 2.776 1.00 0.00 H new ATOM 0 HA CYS A 18 5.775 -1.651 3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.671 -1.944 5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.702 -0.254 5.404 1.00 0.00 H new ATOM 0 HG CYS A 18 1.934 -0.414 4.439 1.00 0.00 H new ATOM 239 N GLY A 19 2.891 -3.049 2.965 1.00 0.00 N ATOM 240 CA GLY A 19 2.275 -4.316 2.614 1.00 0.00 C ATOM 241 C GLY A 19 1.044 -4.612 3.448 1.00 0.00 C ATOM 242 O GLY A 19 0.531 -5.731 3.437 1.00 0.00 O ATOM 0 H GLY A 19 2.292 -2.233 2.843 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.001 -4.304 1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.001 -5.118 2.745 1.00 0.00 H new ATOM 246 N LYS A 20 0.568 -3.607 4.175 1.00 0.00 N ATOM 247 CA LYS A 20 -0.610 -3.763 5.019 1.00 0.00 C ATOM 248 C LYS A 20 -1.862 -3.974 4.173 1.00 0.00 C ATOM 249 O LYS A 20 -1.863 -3.710 2.970 1.00 0.00 O ATOM 250 CB LYS A 20 -0.788 -2.535 5.915 1.00 0.00 C ATOM 251 CG LYS A 20 -0.083 -2.653 7.255 1.00 0.00 C ATOM 252 CD LYS A 20 -0.810 -1.872 8.338 1.00 0.00 C ATOM 253 CE LYS A 20 -0.229 -2.156 9.715 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.453 -1.024 10.655 1.00 0.00 N ATOM 0 H LYS A 20 0.981 -2.675 4.196 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.463 -4.643 5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.411 -1.656 5.392 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.852 -2.372 6.087 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.019 -3.702 7.543 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.939 -2.285 7.163 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.742 -0.805 8.126 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.868 -2.132 8.328 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.682 -3.060 10.121 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.840 -2.348 9.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.043 -1.256 11.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.001 -0.167 10.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.474 -0.857 10.760 1.00 0.00 H new ATOM 268 N THR A 21 -2.928 -4.451 4.809 1.00 0.00 N ATOM 269 CA THR A 21 -4.186 -4.696 4.115 1.00 0.00 C ATOM 270 C THR A 21 -5.367 -4.149 4.908 1.00 0.00 C ATOM 271 O THR A 21 -5.369 -4.180 6.139 1.00 0.00 O ATOM 272 CB THR A 21 -4.404 -6.200 3.863 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.514 -6.895 5.111 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.258 -6.785 3.051 1.00 0.00 C ATOM 0 H THR A 21 -2.945 -4.675 5.804 1.00 0.00 H new ATOM 0 HA THR A 21 -4.125 -4.179 3.157 1.00 0.00 H new ATOM 0 HB THR A 21 -5.328 -6.321 3.297 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.654 -7.850 4.942 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.434 -7.848 2.886 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.195 -6.274 2.090 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.322 -6.653 3.594 1.00 0.00 H new ATOM 282 N PHE A 22 -6.370 -3.648 4.195 1.00 0.00 N ATOM 283 CA PHE A 22 -7.559 -3.093 4.833 1.00 0.00 C ATOM 284 C PHE A 22 -8.815 -3.441 4.040 1.00 0.00 C ATOM 285 O PHE A 22 -8.796 -3.471 2.809 1.00 0.00 O ATOM 286 CB PHE A 22 -7.430 -1.574 4.965 1.00 0.00 C ATOM 287 CG PHE A 22 -6.054 -1.121 5.360 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.025 -1.095 4.432 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.789 -0.720 6.660 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.758 -0.680 4.794 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.523 -0.303 7.027 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.507 -0.282 6.093 1.00 0.00 C ATOM 0 H PHE A 22 -6.384 -3.615 3.176 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.646 -3.532 5.827 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.697 -1.111 4.015 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.147 -1.220 5.706 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.216 -1.403 3.414 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.581 -0.733 7.395 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.964 -0.667 4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.329 0.006 8.044 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.518 0.045 6.377 1.00 0.00 H new ATOM 302 N SER A 23 -9.904 -3.705 4.754 1.00 0.00 N ATOM 303 CA SER A 23 -11.169 -4.056 4.118 1.00 0.00 C ATOM 304 C SER A 23 -11.845 -2.819 3.534 1.00 0.00 C ATOM 305 O SER A 23 -12.829 -2.923 2.801 1.00 0.00 O ATOM 306 CB SER A 23 -12.100 -4.732 5.125 1.00 0.00 C ATOM 307 OG SER A 23 -12.390 -3.869 6.211 1.00 0.00 O ATOM 0 H SER A 23 -9.936 -3.683 5.773 1.00 0.00 H new ATOM 0 HA SER A 23 -10.958 -4.751 3.305 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.027 -5.023 4.630 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.637 -5.646 5.497 1.00 0.00 H new ATOM 0 HG SER A 23 -12.988 -4.324 6.840 1.00 0.00 H new ATOM 313 N HIS A 24 -11.309 -1.648 3.864 1.00 0.00 N ATOM 314 CA HIS A 24 -11.859 -0.390 3.372 1.00 0.00 C ATOM 315 C HIS A 24 -10.744 0.568 2.965 1.00 0.00 C ATOM 316 O HIS A 24 -9.617 0.467 3.449 1.00 0.00 O ATOM 317 CB HIS A 24 -12.740 0.258 4.441 1.00 0.00 C ATOM 318 CG HIS A 24 -14.177 -0.157 4.366 1.00 0.00 C ATOM 319 ND1 HIS A 24 -14.772 -0.978 5.300 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.139 0.142 3.462 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.038 -1.168 4.973 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.286 -0.499 3.861 1.00 0.00 N ATOM 0 H HIS A 24 -10.495 -1.544 4.470 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.467 -0.606 2.493 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.348 0.004 5.426 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.678 1.342 4.343 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.026 0.768 2.589 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.749 -1.768 5.521 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.183 -0.464 3.378 1.00 0.00 H new ATOM 330 N SER A 25 -11.066 1.498 2.071 1.00 0.00 N ATOM 331 CA SER A 25 -10.090 2.471 1.595 1.00 0.00 C ATOM 332 C SER A 25 -9.710 3.447 2.704 1.00 0.00 C ATOM 333 O SER A 25 -8.535 3.605 3.031 1.00 0.00 O ATOM 334 CB SER A 25 -10.648 3.239 0.394 1.00 0.00 C ATOM 335 OG SER A 25 -11.612 4.193 0.803 1.00 0.00 O ATOM 0 H SER A 25 -11.995 1.598 1.662 1.00 0.00 H new ATOM 0 HA SER A 25 -9.195 1.930 1.288 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.835 3.741 -0.131 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.099 2.541 -0.311 1.00 0.00 H new ATOM 0 HG SER A 25 -11.952 4.672 0.018 1.00 0.00 H new ATOM 341 N ALA A 26 -10.715 4.099 3.280 1.00 0.00 N ATOM 342 CA ALA A 26 -10.488 5.057 4.354 1.00 0.00 C ATOM 343 C ALA A 26 -9.330 4.620 5.244 1.00 0.00 C ATOM 344 O ALA A 26 -8.523 5.443 5.680 1.00 0.00 O ATOM 345 CB ALA A 26 -11.753 5.234 5.180 1.00 0.00 C ATOM 0 H ALA A 26 -11.694 3.981 3.020 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.225 6.014 3.904 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.568 5.952 5.979 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.557 5.600 4.541 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.042 4.276 5.613 1.00 0.00 H new ATOM 351 N HIS A 27 -9.253 3.320 5.512 1.00 0.00 N ATOM 352 CA HIS A 27 -8.192 2.774 6.351 1.00 0.00 C ATOM 353 C HIS A 27 -6.835 2.912 5.669 1.00 0.00 C ATOM 354 O HIS A 27 -5.875 3.401 6.266 1.00 0.00 O ATOM 355 CB HIS A 27 -8.470 1.304 6.668 1.00 0.00 C ATOM 356 CG HIS A 27 -9.782 1.077 7.354 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.671 0.095 6.971 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.353 1.710 8.405 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.733 0.135 7.756 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.565 1.106 8.635 1.00 0.00 N ATOM 0 H HIS A 27 -9.912 2.626 5.160 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.170 3.341 7.282 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.450 0.731 5.741 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.668 0.919 7.298 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.934 2.536 8.960 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.592 -0.516 7.690 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.228 1.365 9.366 1.00 0.00 H new ATOM 368 N LEU A 28 -6.761 2.477 4.416 1.00 0.00 N ATOM 369 CA LEU A 28 -5.520 2.551 3.653 1.00 0.00 C ATOM 370 C LEU A 28 -5.061 3.997 3.498 1.00 0.00 C ATOM 371 O LEU A 28 -3.997 4.377 3.987 1.00 0.00 O ATOM 372 CB LEU A 28 -5.707 1.913 2.275 1.00 0.00 C ATOM 373 CG LEU A 28 -4.548 2.086 1.292 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.273 1.482 1.860 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.888 1.454 -0.050 1.00 0.00 C ATOM 0 H LEU A 28 -7.545 2.070 3.907 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.753 2.003 4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.885 0.846 2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.606 2.331 1.822 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.383 3.152 1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.459 1.614 1.147 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.020 1.980 2.796 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.425 0.418 2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.052 1.587 -0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.080 0.390 0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.776 1.932 -0.463 1.00 0.00 H new ATOM 387 N SER A 29 -5.872 4.801 2.818 1.00 0.00 N ATOM 388 CA SER A 29 -5.549 6.205 2.598 1.00 0.00 C ATOM 389 C SER A 29 -5.055 6.857 3.886 1.00 0.00 C ATOM 390 O SER A 29 -4.075 7.603 3.883 1.00 0.00 O ATOM 391 CB SER A 29 -6.773 6.956 2.071 1.00 0.00 C ATOM 392 OG SER A 29 -6.531 8.351 2.013 1.00 0.00 O ATOM 0 H SER A 29 -6.758 4.503 2.410 1.00 0.00 H new ATOM 0 HA SER A 29 -4.753 6.256 1.856 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.030 6.587 1.078 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.630 6.759 2.716 1.00 0.00 H new ATOM 0 HG SER A 29 -7.328 8.807 1.672 1.00 0.00 H new ATOM 398 N LYS A 30 -5.740 6.571 4.987 1.00 0.00 N ATOM 399 CA LYS A 30 -5.373 7.126 6.284 1.00 0.00 C ATOM 400 C LYS A 30 -4.046 6.549 6.767 1.00 0.00 C ATOM 401 O LYS A 30 -3.195 7.273 7.285 1.00 0.00 O ATOM 402 CB LYS A 30 -6.469 6.842 7.313 1.00 0.00 C ATOM 403 CG LYS A 30 -6.419 7.757 8.524 1.00 0.00 C ATOM 404 CD LYS A 30 -7.511 7.418 9.525 1.00 0.00 C ATOM 405 CE LYS A 30 -7.080 6.299 10.462 1.00 0.00 C ATOM 406 NZ LYS A 30 -7.353 4.955 9.882 1.00 0.00 N ATOM 0 H LYS A 30 -6.554 5.957 5.007 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.261 8.204 6.170 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.442 6.943 6.832 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.384 5.808 7.646 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.444 7.673 9.005 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.527 8.793 8.203 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.761 8.305 10.107 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.415 7.121 8.993 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.015 6.393 10.675 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.605 6.398 11.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.904 4.390 10.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.893 5.061 9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.453 4.474 9.681 1.00 0.00 H new ATOM 420 N HIS A 31 -3.876 5.242 6.594 1.00 0.00 N ATOM 421 CA HIS A 31 -2.651 4.569 7.010 1.00 0.00 C ATOM 422 C HIS A 31 -1.486 4.948 6.101 1.00 0.00 C ATOM 423 O HIS A 31 -0.326 4.699 6.427 1.00 0.00 O ATOM 424 CB HIS A 31 -2.849 3.053 7.000 1.00 0.00 C ATOM 425 CG HIS A 31 -1.571 2.283 6.861 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.809 1.889 7.940 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.923 1.834 5.761 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.253 1.231 7.510 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.207 1.184 6.191 1.00 0.00 N ATOM 0 H HIS A 31 -4.571 4.628 6.169 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.416 4.891 8.024 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.346 2.754 7.923 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.515 2.787 6.179 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.237 1.963 4.736 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.027 0.804 8.131 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.899 0.737 5.589 1.00 0.00 H new ATOM 437 N GLN A 32 -1.805 5.551 4.960 1.00 0.00 N ATOM 438 CA GLN A 32 -0.784 5.963 4.003 1.00 0.00 C ATOM 439 C GLN A 32 -0.103 7.251 4.454 1.00 0.00 C ATOM 440 O GLN A 32 1.090 7.450 4.221 1.00 0.00 O ATOM 441 CB GLN A 32 -1.402 6.157 2.618 1.00 0.00 C ATOM 442 CG GLN A 32 -1.736 4.853 1.912 1.00 0.00 C ATOM 443 CD GLN A 32 -1.644 4.966 0.403 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.442 5.658 -0.229 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.666 4.285 -0.184 1.00 0.00 N ATOM 0 H GLN A 32 -2.761 5.765 4.676 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.032 5.175 3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.311 6.751 2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.712 6.729 1.998 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.056 4.074 2.256 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.744 4.542 2.188 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.027 3.724 0.378 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.555 4.324 -1.197 1.00 0.00 H new ATOM 454 N LEU A 33 -0.868 8.123 5.101 1.00 0.00 N ATOM 455 CA LEU A 33 -0.339 9.394 5.585 1.00 0.00 C ATOM 456 C LEU A 33 0.810 9.168 6.563 1.00 0.00 C ATOM 457 O LEU A 33 1.630 10.058 6.788 1.00 0.00 O ATOM 458 CB LEU A 33 -1.446 10.205 6.261 1.00 0.00 C ATOM 459 CG LEU A 33 -2.636 10.583 5.378 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.847 10.923 6.232 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.276 11.749 4.468 1.00 0.00 C ATOM 0 H LEU A 33 -1.857 7.974 5.303 1.00 0.00 H new ATOM 0 HA LEU A 33 0.041 9.951 4.729 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.818 9.635 7.113 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.008 11.121 6.657 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.888 9.726 4.753 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.684 11.190 5.587 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.118 10.059 6.840 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.609 11.764 6.883 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.135 12.004 3.847 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.997 12.611 5.074 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.438 11.468 3.830 1.00 0.00 H new ATOM 473 N ILE A 34 0.864 7.971 7.138 1.00 0.00 N ATOM 474 CA ILE A 34 1.915 7.627 8.088 1.00 0.00 C ATOM 475 C ILE A 34 3.253 7.438 7.383 1.00 0.00 C ATOM 476 O ILE A 34 4.313 7.676 7.964 1.00 0.00 O ATOM 477 CB ILE A 34 1.572 6.344 8.867 1.00 0.00 C ATOM 478 CG1 ILE A 34 1.996 5.109 8.069 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.083 6.295 9.178 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.361 3.826 8.559 1.00 0.00 C ATOM 0 H ILE A 34 0.193 7.224 6.963 1.00 0.00 H new ATOM 0 HA ILE A 34 1.991 8.458 8.789 1.00 0.00 H new ATOM 0 HB ILE A 34 2.120 6.351 9.809 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.736 5.257 7.021 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.080 5.010 8.117 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.144 5.382 9.729 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.191 7.160 9.781 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.484 6.307 8.247 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.707 2.992 7.948 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.642 3.655 9.598 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.276 3.905 8.485 1.00 0.00 H new ATOM 492 N HIS A 35 3.198 7.010 6.125 1.00 0.00 N ATOM 493 CA HIS A 35 4.407 6.792 5.339 1.00 0.00 C ATOM 494 C HIS A 35 4.987 8.117 4.854 1.00 0.00 C ATOM 495 O HIS A 35 6.202 8.264 4.727 1.00 0.00 O ATOM 496 CB HIS A 35 4.106 5.886 4.144 1.00 0.00 C ATOM 497 CG HIS A 35 3.975 4.439 4.508 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.008 3.701 5.045 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.922 3.594 4.411 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.597 2.464 5.261 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.334 2.373 4.885 1.00 0.00 N ATOM 0 H HIS A 35 2.330 6.808 5.629 1.00 0.00 H new ATOM 0 HA HIS A 35 5.144 6.306 5.979 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.182 6.218 3.670 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.900 5.996 3.406 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.940 3.835 4.031 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.192 1.663 5.675 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.758 1.533 4.938 1.00 0.00 H new