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= 0.107 USER MOD Set 1.2: A 18 CYS SG : rot -64:sc= -0.53 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.02! C(o=-9.3!,f=-12!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.85! K(o=-9.3!,f=-8.6) USER MOD Set 2.1: A 23 SER OG : rot 180:sc= -0.265 USER MOD Set 2.2: A 24 HIS : no HD1:sc= 0 X(o=-0.26,f=-0.26) USER MOD Set 3.1: A 14 LYS NZ :NH3+ -174:sc= -0.424 (180deg=-0.45) USER MOD Set 3.2: A 16 ASN : amide:sc= -0.152 K(o=-0.58,f=-2.6!) 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 25 SER OG : rot 180:sc= -0.394 USER MOD Single : A 27 HIS : no HD1:sc= -0.317 K(o=-0.32,f=-2) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.753 -3.739 -0.458 1.00 0.00 N ATOM 149 CA PHE A 13 -6.865 -2.596 -0.276 1.00 0.00 C ATOM 150 C PHE A 13 -5.582 -3.013 0.438 1.00 0.00 C ATOM 151 O PHE A 13 -5.613 -3.463 1.583 1.00 0.00 O ATOM 152 CB PHE A 13 -7.571 -1.497 0.520 1.00 0.00 C ATOM 153 CG PHE A 13 -8.837 -1.009 -0.124 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.793 -0.102 -1.170 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.072 -1.458 0.316 1.00 0.00 C ATOM 156 CE1 PHE A 13 -9.956 0.349 -1.764 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.239 -1.011 -0.274 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.181 -0.107 -1.316 1.00 0.00 C ATOM 0 HA PHE A 13 -6.603 -2.210 -1.261 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.801 -1.873 1.517 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.889 -0.656 0.646 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.838 0.257 -1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.123 -2.166 1.130 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.908 1.057 -2.578 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.195 -1.368 0.079 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.091 0.243 -1.780 1.00 0.00 H new ATOM 168 N LYS A 14 -4.454 -2.859 -0.247 1.00 0.00 N ATOM 169 CA LYS A 14 -3.159 -3.218 0.319 1.00 0.00 C ATOM 170 C LYS A 14 -2.185 -2.047 0.234 1.00 0.00 C ATOM 171 O LYS A 14 -2.027 -1.433 -0.822 1.00 0.00 O ATOM 172 CB LYS A 14 -2.579 -4.431 -0.411 1.00 0.00 C ATOM 173 CG LYS A 14 -1.142 -4.741 -0.028 1.00 0.00 C ATOM 174 CD LYS A 14 -0.385 -5.381 -1.180 1.00 0.00 C ATOM 175 CE LYS A 14 1.078 -5.604 -0.828 1.00 0.00 C ATOM 176 NZ LYS A 14 1.918 -4.424 -1.173 1.00 0.00 N ATOM 0 H LYS A 14 -4.410 -2.488 -1.196 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.307 -3.470 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.199 -5.302 -0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.630 -4.257 -1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.639 -3.823 0.274 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.130 -5.409 0.833 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.848 -6.334 -1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.456 -4.744 -2.062 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.167 -5.814 0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.449 -6.481 -1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.920 -4.652 -1.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.775 -4.176 -2.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.647 -3.618 -0.574 1.00 0.00 H new ATOM 190 N CYS A 15 -1.534 -1.743 1.351 1.00 0.00 N ATOM 191 CA CYS A 15 -0.574 -0.647 1.403 1.00 0.00 C ATOM 192 C CYS A 15 0.650 -0.954 0.546 1.00 0.00 C ATOM 193 O CYS A 15 1.380 -1.909 0.809 1.00 0.00 O ATOM 194 CB CYS A 15 -0.146 -0.384 2.848 1.00 0.00 C ATOM 195 SG CYS A 15 0.885 1.103 3.060 1.00 0.00 S ATOM 0 H CYS A 15 -1.654 -2.241 2.233 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.058 0.245 1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.037 -0.286 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.404 -1.250 3.216 1.00 0.00 H new ATOM 0 HG CYS A 15 0.149 2.084 3.491 1.00 0.00 H new ATOM 200 N ASN A 16 0.868 -0.138 -0.480 1.00 0.00 N ATOM 201 CA ASN A 16 2.003 -0.323 -1.376 1.00 0.00 C ATOM 202 C ASN A 16 3.269 0.291 -0.785 1.00 0.00 C ATOM 203 O ASN A 16 4.247 0.524 -1.494 1.00 0.00 O ATOM 204 CB ASN A 16 1.709 0.303 -2.741 1.00 0.00 C ATOM 205 CG ASN A 16 1.024 -0.665 -3.686 1.00 0.00 C ATOM 206 OD1 ASN A 16 0.796 -1.826 -3.344 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.692 -0.191 -4.881 1.00 0.00 N ATOM 0 H ASN A 16 0.273 0.658 -0.711 1.00 0.00 H new ATOM 0 HA ASN A 16 2.164 -1.394 -1.501 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.079 1.182 -2.606 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.642 0.645 -3.189 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.228 -0.796 -5.559 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.901 0.778 -5.121 1.00 0.00 H new ATOM 214 N GLU A 17 3.241 0.550 0.519 1.00 0.00 N ATOM 215 CA GLU A 17 4.386 1.137 1.205 1.00 0.00 C ATOM 216 C GLU A 17 4.984 0.152 2.205 1.00 0.00 C ATOM 217 O GLU A 17 6.187 0.170 2.468 1.00 0.00 O ATOM 218 CB GLU A 17 3.973 2.423 1.924 1.00 0.00 C ATOM 219 CG GLU A 17 3.281 3.430 1.020 1.00 0.00 C ATOM 220 CD GLU A 17 3.445 4.857 1.505 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.596 5.338 1.555 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.422 5.494 1.833 1.00 0.00 O ATOM 0 H GLU A 17 2.439 0.363 1.121 1.00 0.00 H new ATOM 0 HA GLU A 17 5.143 1.374 0.457 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.307 2.170 2.749 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.858 2.886 2.359 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.684 3.344 0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.219 3.190 0.960 1.00 0.00 H new ATOM 229 N CYS A 18 4.136 -0.707 2.761 1.00 0.00 N ATOM 230 CA CYS A 18 4.578 -1.699 3.733 1.00 0.00 C ATOM 231 C CYS A 18 4.070 -3.089 3.361 1.00 0.00 C ATOM 232 O CYS A 18 4.728 -4.094 3.628 1.00 0.00 O ATOM 233 CB CYS A 18 4.091 -1.324 5.134 1.00 0.00 C ATOM 234 SG CYS A 18 2.278 -1.283 5.304 1.00 0.00 S ATOM 0 H CYS A 18 3.138 -0.736 2.554 1.00 0.00 H new ATOM 0 HA CYS A 18 5.668 -1.716 3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.497 -2.038 5.851 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.492 -0.345 5.397 1.00 0.00 H new ATOM 0 HG CYS A 18 1.792 -0.349 4.542 1.00 0.00 H new ATOM 239 N GLY A 19 2.895 -3.138 2.741 1.00 0.00 N ATOM 240 CA GLY A 19 2.318 -4.408 2.343 1.00 0.00 C ATOM 241 C GLY A 19 1.140 -4.808 3.208 1.00 0.00 C ATOM 242 O GLY A 19 0.706 -5.960 3.188 1.00 0.00 O ATOM 0 H GLY A 19 2.332 -2.320 2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.997 -4.347 1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.083 -5.183 2.396 1.00 0.00 H new ATOM 246 N LYS A 20 0.619 -3.854 3.973 1.00 0.00 N ATOM 247 CA LYS A 20 -0.516 -4.110 4.851 1.00 0.00 C ATOM 248 C LYS A 20 -1.802 -4.271 4.046 1.00 0.00 C ATOM 249 O LYS A 20 -1.779 -4.274 2.814 1.00 0.00 O ATOM 250 CB LYS A 20 -0.673 -2.972 5.862 1.00 0.00 C ATOM 251 CG LYS A 20 0.087 -3.199 7.157 1.00 0.00 C ATOM 252 CD LYS A 20 -0.623 -2.561 8.339 1.00 0.00 C ATOM 253 CE LYS A 20 -1.588 -3.533 9.001 1.00 0.00 C ATOM 254 NZ LYS A 20 -2.637 -2.826 9.786 1.00 0.00 N ATOM 0 H LYS A 20 0.966 -2.895 4.002 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.325 -5.040 5.387 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.329 -2.043 5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.731 -2.843 6.089 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.198 -4.269 7.332 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.091 -2.785 7.068 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.114 -2.224 9.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.167 -1.678 8.004 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.061 -4.152 8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.034 -4.204 9.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.274 -3.523 10.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.188 -2.255 10.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.183 -2.205 9.155 1.00 0.00 H new ATOM 268 N THR A 21 -2.922 -4.402 4.748 1.00 0.00 N ATOM 269 CA THR A 21 -4.217 -4.562 4.099 1.00 0.00 C ATOM 270 C THR A 21 -5.339 -3.993 4.960 1.00 0.00 C ATOM 271 O THR A 21 -5.285 -4.058 6.189 1.00 0.00 O ATOM 272 CB THR A 21 -4.516 -6.043 3.799 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.570 -6.789 5.020 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.455 -6.635 2.884 1.00 0.00 C ATOM 0 H THR A 21 -2.959 -4.400 5.767 1.00 0.00 H new ATOM 0 HA THR A 21 -4.169 -4.011 3.160 1.00 0.00 H new ATOM 0 HB THR A 21 -5.481 -6.101 3.295 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.762 -7.729 4.821 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.688 -7.681 2.686 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.437 -6.084 1.944 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.479 -6.565 3.365 1.00 0.00 H new ATOM 282 N PHE A 22 -6.355 -3.437 4.309 1.00 0.00 N ATOM 283 CA PHE A 22 -7.490 -2.856 5.017 1.00 0.00 C ATOM 284 C PHE A 22 -8.795 -3.140 4.278 1.00 0.00 C ATOM 285 O PHE A 22 -8.862 -3.037 3.053 1.00 0.00 O ATOM 286 CB PHE A 22 -7.300 -1.346 5.178 1.00 0.00 C ATOM 287 CG PHE A 22 -5.927 -0.962 5.649 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.831 -1.088 4.810 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.731 -0.474 6.931 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.567 -0.736 5.241 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.469 -0.119 7.368 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.385 -0.249 6.521 1.00 0.00 C ATOM 0 H PHE A 22 -6.416 -3.376 3.293 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.544 -3.315 6.004 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.497 -0.859 4.223 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.037 -0.969 5.886 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.967 -1.466 3.807 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.575 -0.370 7.597 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.721 -0.841 4.578 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.330 0.259 8.370 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.398 0.029 6.859 1.00 0.00 H new ATOM 302 N SER A 23 -9.829 -3.499 5.032 1.00 0.00 N ATOM 303 CA SER A 23 -11.131 -3.802 4.449 1.00 0.00 C ATOM 304 C SER A 23 -11.591 -2.675 3.530 1.00 0.00 C ATOM 305 O SER A 23 -11.896 -2.899 2.358 1.00 0.00 O ATOM 306 CB SER A 23 -12.166 -4.030 5.553 1.00 0.00 C ATOM 307 OG SER A 23 -12.375 -2.849 6.308 1.00 0.00 O ATOM 0 H SER A 23 -9.791 -3.587 6.047 1.00 0.00 H new ATOM 0 HA SER A 23 -11.034 -4.712 3.857 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.108 -4.354 5.111 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.830 -4.831 6.211 1.00 0.00 H new ATOM 0 HG SER A 23 -13.042 -3.020 7.006 1.00 0.00 H new ATOM 313 N HIS A 24 -11.638 -1.461 4.070 1.00 0.00 N ATOM 314 CA HIS A 24 -12.060 -0.297 3.299 1.00 0.00 C ATOM 315 C HIS A 24 -10.859 0.558 2.904 1.00 0.00 C ATOM 316 O HIS A 24 -9.791 0.461 3.508 1.00 0.00 O ATOM 317 CB HIS A 24 -13.054 0.541 4.103 1.00 0.00 C ATOM 318 CG HIS A 24 -14.471 0.072 3.979 1.00 0.00 C ATOM 319 ND1 HIS A 24 -14.947 -1.061 4.605 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.519 0.590 3.296 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.225 -1.220 4.311 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.597 -0.231 3.518 1.00 0.00 N ATOM 0 H HIS A 24 -11.389 -1.258 5.038 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.546 -0.651 2.390 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.765 0.524 5.154 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.993 1.578 3.773 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.509 1.483 2.689 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.858 -2.022 4.660 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.532 -0.099 3.133 1.00 0.00 H new ATOM 330 N SER A 25 -11.043 1.393 1.887 1.00 0.00 N ATOM 331 CA SER A 25 -9.973 2.262 1.409 1.00 0.00 C ATOM 332 C SER A 25 -9.616 3.312 2.457 1.00 0.00 C ATOM 333 O SER A 25 -8.456 3.450 2.842 1.00 0.00 O ATOM 334 CB SER A 25 -10.388 2.946 0.105 1.00 0.00 C ATOM 335 OG SER A 25 -11.384 3.927 0.338 1.00 0.00 O ATOM 0 H SER A 25 -11.922 1.487 1.378 1.00 0.00 H new ATOM 0 HA SER A 25 -9.093 1.646 1.224 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.518 3.410 -0.359 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.764 2.201 -0.596 1.00 0.00 H new ATOM 0 HG SER A 25 -11.631 4.351 -0.511 1.00 0.00 H new ATOM 341 N ALA A 26 -10.623 4.049 2.913 1.00 0.00 N ATOM 342 CA ALA A 26 -10.418 5.086 3.917 1.00 0.00 C ATOM 343 C ALA A 26 -9.341 4.676 4.917 1.00 0.00 C ATOM 344 O ALA A 26 -8.518 5.494 5.328 1.00 0.00 O ATOM 345 CB ALA A 26 -11.723 5.388 4.639 1.00 0.00 C ATOM 0 H ALA A 26 -11.589 3.947 2.603 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.080 5.989 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.555 6.164 5.386 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.466 5.732 3.919 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.085 4.485 5.130 1.00 0.00 H new ATOM 351 N HIS A 27 -9.353 3.404 5.304 1.00 0.00 N ATOM 352 CA HIS A 27 -8.377 2.886 6.256 1.00 0.00 C ATOM 353 C HIS A 27 -6.970 2.929 5.668 1.00 0.00 C ATOM 354 O HIS A 27 -6.021 3.348 6.333 1.00 0.00 O ATOM 355 CB HIS A 27 -8.733 1.453 6.654 1.00 0.00 C ATOM 356 CG HIS A 27 -10.021 1.344 7.410 1.00 0.00 C ATOM 357 ND1 HIS A 27 -11.049 0.508 7.029 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.444 1.970 8.533 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.049 0.626 7.884 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.707 1.507 8.806 1.00 0.00 N ATOM 0 H HIS A 27 -10.027 2.714 4.973 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.400 3.518 7.144 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.796 0.840 5.755 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.928 1.043 7.264 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.891 2.698 9.107 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.987 0.093 7.837 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.287 1.797 9.593 1.00 0.00 H new ATOM 368 N LEU A 28 -6.841 2.492 4.420 1.00 0.00 N ATOM 369 CA LEU A 28 -5.549 2.480 3.743 1.00 0.00 C ATOM 370 C LEU A 28 -5.021 3.898 3.552 1.00 0.00 C ATOM 371 O LEU A 28 -3.970 4.256 4.083 1.00 0.00 O ATOM 372 CB LEU A 28 -5.668 1.781 2.388 1.00 0.00 C ATOM 373 CG LEU A 28 -4.471 1.929 1.449 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.212 1.374 2.097 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.743 1.232 0.124 1.00 0.00 C ATOM 0 H LEU A 28 -7.615 2.141 3.856 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.844 1.931 4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.837 0.719 2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.553 2.165 1.880 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.316 2.990 1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.370 1.488 1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.007 1.918 3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.355 0.317 2.323 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.880 1.348 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.925 0.172 0.301 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.619 1.676 -0.348 1.00 0.00 H new ATOM 387 N SER A 29 -5.759 4.701 2.792 1.00 0.00 N ATOM 388 CA SER A 29 -5.364 6.080 2.530 1.00 0.00 C ATOM 389 C SER A 29 -4.902 6.767 3.812 1.00 0.00 C ATOM 390 O SER A 29 -3.913 7.500 3.816 1.00 0.00 O ATOM 391 CB SER A 29 -6.528 6.858 1.913 1.00 0.00 C ATOM 392 OG SER A 29 -6.203 8.229 1.761 1.00 0.00 O ATOM 0 H SER A 29 -6.633 4.421 2.347 1.00 0.00 H new ATOM 0 HA SER A 29 -4.532 6.065 1.826 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.780 6.431 0.942 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.411 6.758 2.544 1.00 0.00 H new ATOM 0 HG SER A 29 -6.963 8.703 1.363 1.00 0.00 H new ATOM 398 N LYS A 30 -5.625 6.523 4.899 1.00 0.00 N ATOM 399 CA LYS A 30 -5.291 7.115 6.189 1.00 0.00 C ATOM 400 C LYS A 30 -3.979 6.550 6.724 1.00 0.00 C ATOM 401 O LYS A 30 -3.116 7.293 7.192 1.00 0.00 O ATOM 402 CB LYS A 30 -6.416 6.863 7.196 1.00 0.00 C ATOM 403 CG LYS A 30 -6.542 7.948 8.252 1.00 0.00 C ATOM 404 CD LYS A 30 -7.803 7.775 9.081 1.00 0.00 C ATOM 405 CE LYS A 30 -8.248 9.091 9.700 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.152 9.853 8.795 1.00 0.00 N ATOM 0 H LYS A 30 -6.447 5.919 4.913 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.172 8.189 6.048 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.361 6.779 6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.243 5.906 7.689 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.670 7.924 8.905 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.553 8.926 7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.601 7.379 8.453 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.624 7.043 9.869 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.759 8.894 10.642 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.372 9.697 9.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.433 10.743 9.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.656 10.063 7.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.000 9.286 8.593 1.00 0.00 H new ATOM 420 N HIS A 31 -3.836 5.230 6.651 1.00 0.00 N ATOM 421 CA HIS A 31 -2.628 4.565 7.126 1.00 0.00 C ATOM 422 C HIS A 31 -1.437 4.897 6.231 1.00 0.00 C ATOM 423 O HIS A 31 -0.288 4.653 6.597 1.00 0.00 O ATOM 424 CB HIS A 31 -2.838 3.052 7.175 1.00 0.00 C ATOM 425 CG HIS A 31 -1.566 2.267 7.093 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.837 1.897 8.204 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.893 1.780 6.025 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.229 1.217 7.822 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.219 1.132 6.504 1.00 0.00 N ATOM 0 H HIS A 31 -4.541 4.601 6.268 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.416 4.927 8.132 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.355 2.795 8.100 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.490 2.757 6.353 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.178 1.882 4.988 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.981 0.801 8.476 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.923 0.662 5.935 1.00 0.00 H new ATOM 437 N GLN A 32 -1.722 5.452 5.058 1.00 0.00 N ATOM 438 CA GLN A 32 -0.675 5.815 4.111 1.00 0.00 C ATOM 439 C GLN A 32 0.000 7.121 4.519 1.00 0.00 C ATOM 440 O GLN A 32 1.195 7.312 4.290 1.00 0.00 O ATOM 441 CB GLN A 32 -1.255 5.946 2.701 1.00 0.00 C ATOM 442 CG GLN A 32 -1.575 4.610 2.049 1.00 0.00 C ATOM 443 CD GLN A 32 -1.648 4.702 0.538 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.609 5.234 -0.018 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.629 4.182 -0.137 1.00 0.00 N ATOM 0 H GLN A 32 -2.669 5.660 4.741 1.00 0.00 H new ATOM 0 HA GLN A 32 0.074 5.023 4.116 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.164 6.546 2.745 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.546 6.486 2.074 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.814 3.882 2.329 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.526 4.241 2.433 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.147 3.750 0.364 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.623 4.214 -1.156 1.00 0.00 H new ATOM 454 N LEU A 33 -0.773 8.016 5.123 1.00 0.00 N ATOM 455 CA LEU A 33 -0.250 9.305 5.563 1.00 0.00 C ATOM 456 C LEU A 33 0.870 9.119 6.582 1.00 0.00 C ATOM 457 O LEU A 33 1.674 10.024 6.806 1.00 0.00 O ATOM 458 CB LEU A 33 -1.371 10.152 6.168 1.00 0.00 C ATOM 459 CG LEU A 33 -2.522 10.513 5.229 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.723 11.004 6.020 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.079 11.563 4.221 1.00 0.00 C ATOM 0 H LEU A 33 -1.764 7.873 5.319 1.00 0.00 H new ATOM 0 HA LEU A 33 0.158 9.821 4.693 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.782 9.617 7.024 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.936 11.076 6.549 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.815 9.616 4.684 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.532 11.256 5.334 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.055 10.220 6.701 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.444 11.888 6.593 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.911 11.808 3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.758 12.461 4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.250 11.173 3.630 1.00 0.00 H new ATOM 473 N ILE A 34 0.916 7.941 7.195 1.00 0.00 N ATOM 474 CA ILE A 34 1.938 7.636 8.187 1.00 0.00 C ATOM 475 C ILE A 34 3.293 7.403 7.527 1.00 0.00 C ATOM 476 O ILE A 34 4.340 7.631 8.135 1.00 0.00 O ATOM 477 CB ILE A 34 1.565 6.394 9.018 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.004 5.119 8.295 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.067 6.368 9.287 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.367 3.863 8.846 1.00 0.00 C ATOM 0 H ILE A 34 0.257 7.182 7.022 1.00 0.00 H new ATOM 0 HA ILE A 34 2.002 8.500 8.849 1.00 0.00 H new ATOM 0 HB ILE A 34 2.086 6.444 9.974 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.758 5.208 7.237 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.088 5.027 8.363 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.182 5.485 9.875 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.219 7.264 9.838 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.472 6.337 8.340 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.724 2.998 8.286 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.634 3.750 9.897 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.283 3.934 8.753 1.00 0.00 H new ATOM 492 N HIS A 35 3.266 6.950 6.278 1.00 0.00 N ATOM 493 CA HIS A 35 4.492 6.688 5.533 1.00 0.00 C ATOM 494 C HIS A 35 5.096 7.987 5.006 1.00 0.00 C ATOM 495 O HIS A 35 6.315 8.125 4.917 1.00 0.00 O ATOM 496 CB HIS A 35 4.215 5.733 4.371 1.00 0.00 C ATOM 497 CG HIS A 35 4.063 4.304 4.794 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.079 3.582 5.385 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.005 3.464 4.711 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.653 2.359 5.645 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.398 2.261 5.246 1.00 0.00 N ATOM 0 H HIS A 35 2.409 6.757 5.760 1.00 0.00 H new ATOM 0 HA HIS A 35 5.207 6.224 6.212 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.307 6.050 3.859 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.029 5.805 3.650 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.033 3.696 4.301 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.233 1.573 6.106 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.815 1.428 5.323 1.00 0.00 H new