USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 15 CYS SG : rot 147:sc= 0.336 USER MOD Set 2.2: A 18 CYS SG : rot -50:sc= -0.0854 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.34! K(o=-6.6!,f=-9.4) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -2.49 K(o=-6.6,f=-7.2!) USER MOD Set 3.1: A 14 LYS NZ :NH3+ -157:sc= -1.29 (180deg=0) USER MOD Set 3.2: A 16 ASN : amide:sc= -1.35 K(o=-2.6,f=1.5) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0766) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.256 USER MOD Single : A 27 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-2.6!) 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 X(o=0,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.880 -3.564 -0.547 1.00 0.00 N ATOM 149 CA PHE A 13 -6.926 -2.489 -0.301 1.00 0.00 C ATOM 150 C PHE A 13 -5.677 -3.018 0.398 1.00 0.00 C ATOM 151 O PHE A 13 -5.748 -3.533 1.514 1.00 0.00 O ATOM 152 CB PHE A 13 -7.572 -1.390 0.546 1.00 0.00 C ATOM 153 CG PHE A 13 -8.893 -0.918 0.009 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.948 -0.066 -1.082 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.080 -1.327 0.596 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.163 0.370 -1.577 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.297 -0.894 0.105 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.339 -0.045 -0.983 1.00 0.00 C ATOM 0 HA PHE A 13 -6.632 -2.071 -1.264 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.713 -1.760 1.561 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.890 -0.542 0.608 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.032 0.261 -1.551 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.054 -1.992 1.447 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.193 1.035 -2.428 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.215 -1.220 0.572 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.289 0.294 -1.369 1.00 0.00 H new ATOM 168 N LYS A 14 -4.534 -2.888 -0.267 1.00 0.00 N ATOM 169 CA LYS A 14 -3.269 -3.351 0.289 1.00 0.00 C ATOM 170 C LYS A 14 -2.168 -2.317 0.073 1.00 0.00 C ATOM 171 O LYS A 14 -1.845 -1.968 -1.063 1.00 0.00 O ATOM 172 CB LYS A 14 -2.865 -4.682 -0.349 1.00 0.00 C ATOM 173 CG LYS A 14 -1.412 -5.055 -0.111 1.00 0.00 C ATOM 174 CD LYS A 14 -0.510 -4.512 -1.208 1.00 0.00 C ATOM 175 CE LYS A 14 0.766 -5.330 -1.335 1.00 0.00 C ATOM 176 NZ LYS A 14 1.607 -4.871 -2.475 1.00 0.00 N ATOM 0 H LYS A 14 -4.458 -2.465 -1.192 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.403 -3.494 1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.503 -5.473 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.047 -4.631 -1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.088 -4.665 0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.317 -6.140 -0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.045 -4.520 -2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.258 -3.474 -0.993 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.338 -5.258 -0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.512 -6.381 -1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.234 -5.644 -2.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.995 -4.592 -3.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.181 -4.056 -2.177 1.00 0.00 H new ATOM 190 N CYS A 15 -1.596 -1.831 1.169 1.00 0.00 N ATOM 191 CA CYS A 15 -0.531 -0.838 1.100 1.00 0.00 C ATOM 192 C CYS A 15 0.683 -1.392 0.360 1.00 0.00 C ATOM 193 O CYS A 15 1.074 -2.542 0.562 1.00 0.00 O ATOM 194 CB CYS A 15 -0.126 -0.394 2.507 1.00 0.00 C ATOM 195 SG CYS A 15 1.096 0.956 2.539 1.00 0.00 S ATOM 0 H CYS A 15 -1.852 -2.109 2.116 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.908 0.024 0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.018 -0.075 3.046 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.281 -1.251 3.043 1.00 0.00 H new ATOM 0 HG CYS A 15 0.884 1.709 3.577 1.00 0.00 H new ATOM 200 N ASN A 16 1.276 -0.567 -0.496 1.00 0.00 N ATOM 201 CA ASN A 16 2.446 -0.974 -1.266 1.00 0.00 C ATOM 202 C ASN A 16 3.730 -0.485 -0.604 1.00 0.00 C ATOM 203 O ASN A 16 4.823 -0.949 -0.928 1.00 0.00 O ATOM 204 CB ASN A 16 2.357 -0.432 -2.694 1.00 0.00 C ATOM 205 CG ASN A 16 1.427 -1.253 -3.566 1.00 0.00 C ATOM 206 OD1 ASN A 16 0.347 -0.797 -3.943 1.00 0.00 O ATOM 207 ND2 ASN A 16 1.843 -2.472 -3.891 1.00 0.00 N ATOM 0 H ASN A 16 0.966 0.388 -0.674 1.00 0.00 H new ATOM 0 HA ASN A 16 2.467 -2.063 -1.299 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.008 0.600 -2.667 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.352 -0.421 -3.138 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.260 -3.071 -4.475 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.746 -2.809 -3.556 1.00 0.00 H new ATOM 214 N GLU A 17 3.590 0.455 0.326 1.00 0.00 N ATOM 215 CA GLU A 17 4.739 1.007 1.034 1.00 0.00 C ATOM 216 C GLU A 17 5.303 -0.004 2.028 1.00 0.00 C ATOM 217 O GLU A 17 6.515 -0.201 2.110 1.00 0.00 O ATOM 218 CB GLU A 17 4.347 2.293 1.764 1.00 0.00 C ATOM 219 CG GLU A 17 3.748 3.352 0.853 1.00 0.00 C ATOM 220 CD GLU A 17 4.028 4.762 1.335 1.00 0.00 C ATOM 221 OE1 GLU A 17 5.217 5.123 1.453 1.00 0.00 O ATOM 222 OE2 GLU A 17 3.057 5.504 1.594 1.00 0.00 O ATOM 0 H GLU A 17 2.692 0.850 0.606 1.00 0.00 H new ATOM 0 HA GLU A 17 5.510 1.236 0.299 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.629 2.051 2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.228 2.705 2.255 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.149 3.230 -0.153 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.670 3.202 0.787 1.00 0.00 H new ATOM 229 N CYS A 18 4.414 -0.641 2.783 1.00 0.00 N ATOM 230 CA CYS A 18 4.820 -1.630 3.773 1.00 0.00 C ATOM 231 C CYS A 18 4.289 -3.014 3.410 1.00 0.00 C ATOM 232 O CYS A 18 5.008 -4.009 3.495 1.00 0.00 O ATOM 233 CB CYS A 18 4.320 -1.228 5.162 1.00 0.00 C ATOM 234 SG CYS A 18 2.506 -1.122 5.297 1.00 0.00 S ATOM 0 H CYS A 18 3.407 -0.489 2.727 1.00 0.00 H new ATOM 0 HA CYS A 18 5.909 -1.670 3.784 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.686 -1.950 5.891 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.750 -0.262 5.426 1.00 0.00 H new ATOM 0 HG CYS A 18 2.041 -0.393 4.327 1.00 0.00 H new ATOM 239 N GLY A 19 3.024 -3.068 3.003 1.00 0.00 N ATOM 240 CA GLY A 19 2.417 -4.333 2.633 1.00 0.00 C ATOM 241 C GLY A 19 1.207 -4.666 3.482 1.00 0.00 C ATOM 242 O GLY A 19 0.804 -5.826 3.575 1.00 0.00 O ATOM 0 H GLY A 19 2.409 -2.258 2.923 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.122 -4.298 1.584 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.155 -5.129 2.730 1.00 0.00 H new ATOM 246 N LYS A 20 0.624 -3.647 4.104 1.00 0.00 N ATOM 247 CA LYS A 20 -0.548 -3.836 4.950 1.00 0.00 C ATOM 248 C LYS A 20 -1.807 -4.007 4.106 1.00 0.00 C ATOM 249 O LYS A 20 -1.780 -3.826 2.888 1.00 0.00 O ATOM 250 CB LYS A 20 -0.715 -2.646 5.899 1.00 0.00 C ATOM 251 CG LYS A 20 0.007 -2.819 7.224 1.00 0.00 C ATOM 252 CD LYS A 20 -0.667 -2.030 8.333 1.00 0.00 C ATOM 253 CE LYS A 20 -0.266 -2.545 9.707 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.925 -3.841 10.027 1.00 0.00 N ATOM 0 H LYS A 20 0.945 -2.681 4.038 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.399 -4.743 5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.345 -1.746 5.408 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.777 -2.491 6.091 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.031 -3.876 7.491 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.042 -2.492 7.121 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.400 -0.977 8.246 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.749 -2.095 8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.816 -2.668 9.747 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.531 -1.806 10.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.793 -4.058 11.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.941 -3.775 9.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.502 -4.597 9.452 1.00 0.00 H new ATOM 268 N THR A 21 -2.911 -4.355 4.761 1.00 0.00 N ATOM 269 CA THR A 21 -4.180 -4.549 4.070 1.00 0.00 C ATOM 270 C THR A 21 -5.345 -4.029 4.904 1.00 0.00 C ATOM 271 O THR A 21 -5.337 -4.130 6.131 1.00 0.00 O ATOM 272 CB THR A 21 -4.420 -6.036 3.745 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.484 -6.798 4.956 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.313 -6.581 2.855 1.00 0.00 C ATOM 0 H THR A 21 -2.952 -4.508 5.769 1.00 0.00 H new ATOM 0 HA THR A 21 -4.123 -3.985 3.139 1.00 0.00 H new ATOM 0 HB THR A 21 -5.367 -6.120 3.212 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.638 -7.742 4.741 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.504 -7.632 2.639 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.286 -6.018 1.922 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.355 -6.484 3.365 1.00 0.00 H new ATOM 282 N PHE A 22 -6.346 -3.472 4.231 1.00 0.00 N ATOM 283 CA PHE A 22 -7.519 -2.935 4.910 1.00 0.00 C ATOM 284 C PHE A 22 -8.790 -3.236 4.122 1.00 0.00 C ATOM 285 O PHE A 22 -8.812 -3.132 2.895 1.00 0.00 O ATOM 286 CB PHE A 22 -7.373 -1.424 5.107 1.00 0.00 C ATOM 287 CG PHE A 22 -6.000 -1.007 5.551 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.955 -0.942 4.643 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.755 -0.679 6.874 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.690 -0.559 5.049 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.492 -0.295 7.286 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.459 -0.234 6.371 1.00 0.00 C ATOM 0 H PHE A 22 -6.368 -3.381 3.215 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.595 -3.416 5.885 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.613 -0.919 4.171 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.102 -1.090 5.845 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.131 -1.193 3.607 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.560 -0.724 7.593 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.883 -0.514 4.333 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.314 -0.043 8.321 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.472 0.067 6.689 1.00 0.00 H new ATOM 302 N SER A 23 -9.847 -3.611 4.835 1.00 0.00 N ATOM 303 CA SER A 23 -11.121 -3.932 4.203 1.00 0.00 C ATOM 304 C SER A 23 -11.664 -2.731 3.434 1.00 0.00 C ATOM 305 O SER A 23 -12.129 -2.863 2.301 1.00 0.00 O ATOM 306 CB SER A 23 -12.138 -4.380 5.254 1.00 0.00 C ATOM 307 OG SER A 23 -12.240 -3.431 6.302 1.00 0.00 O ATOM 0 H SER A 23 -9.846 -3.700 5.851 1.00 0.00 H new ATOM 0 HA SER A 23 -10.953 -4.747 3.499 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.113 -4.516 4.786 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.842 -5.347 5.662 1.00 0.00 H new ATOM 0 HG SER A 23 -12.897 -3.740 6.960 1.00 0.00 H new ATOM 313 N HIS A 24 -11.601 -1.559 4.058 1.00 0.00 N ATOM 314 CA HIS A 24 -12.086 -0.333 3.433 1.00 0.00 C ATOM 315 C HIS A 24 -10.922 0.569 3.034 1.00 0.00 C ATOM 316 O HIS A 24 -9.844 0.507 3.625 1.00 0.00 O ATOM 317 CB HIS A 24 -13.023 0.413 4.383 1.00 0.00 C ATOM 318 CG HIS A 24 -14.456 -0.006 4.263 1.00 0.00 C ATOM 319 ND1 HIS A 24 -14.927 -1.218 4.723 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.523 0.633 3.732 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.222 -1.306 4.479 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.609 -0.195 3.878 1.00 0.00 N ATOM 0 H HIS A 24 -11.219 -1.432 4.995 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.637 -0.606 2.533 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.691 0.252 5.409 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.948 1.483 4.188 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.521 1.613 3.277 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.857 -2.144 4.728 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.559 0.014 3.572 1.00 0.00 H new ATOM 330 N SER A 25 -11.148 1.408 2.028 1.00 0.00 N ATOM 331 CA SER A 25 -10.117 2.320 1.547 1.00 0.00 C ATOM 332 C SER A 25 -9.764 3.351 2.614 1.00 0.00 C ATOM 333 O SER A 25 -8.597 3.518 2.970 1.00 0.00 O ATOM 334 CB SER A 25 -10.586 3.028 0.274 1.00 0.00 C ATOM 335 OG SER A 25 -11.647 3.926 0.551 1.00 0.00 O ATOM 0 H SER A 25 -12.036 1.475 1.530 1.00 0.00 H new ATOM 0 HA SER A 25 -9.225 1.735 1.322 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.753 3.571 -0.172 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.913 2.289 -0.458 1.00 0.00 H new ATOM 0 HG SER A 25 -11.927 4.367 -0.278 1.00 0.00 H new ATOM 341 N ALA A 26 -10.780 4.041 3.122 1.00 0.00 N ATOM 342 CA ALA A 26 -10.578 5.055 4.149 1.00 0.00 C ATOM 343 C ALA A 26 -9.443 4.664 5.090 1.00 0.00 C ATOM 344 O ALA A 26 -8.636 5.505 5.489 1.00 0.00 O ATOM 345 CB ALA A 26 -11.863 5.275 4.933 1.00 0.00 C ATOM 0 H ALA A 26 -11.752 3.916 2.839 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.302 5.987 3.656 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.698 6.035 5.697 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.650 5.606 4.256 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.163 4.341 5.409 1.00 0.00 H new ATOM 351 N HIS A 27 -9.386 3.384 5.441 1.00 0.00 N ATOM 352 CA HIS A 27 -8.349 2.882 6.336 1.00 0.00 C ATOM 353 C HIS A 27 -6.973 2.986 5.685 1.00 0.00 C ATOM 354 O HIS A 27 -6.037 3.534 6.269 1.00 0.00 O ATOM 355 CB HIS A 27 -8.635 1.430 6.720 1.00 0.00 C ATOM 356 CG HIS A 27 -9.942 1.245 7.428 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.897 0.337 7.020 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.450 1.856 8.524 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.936 0.399 7.834 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.690 1.313 8.755 1.00 0.00 N ATOM 0 H HIS A 27 -10.045 2.675 5.120 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.354 3.496 7.237 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.629 0.816 5.819 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.830 1.066 7.359 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.969 2.627 9.108 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.834 -0.197 7.759 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.319 1.573 9.515 1.00 0.00 H new ATOM 368 N LEU A 28 -6.856 2.456 4.472 1.00 0.00 N ATOM 369 CA LEU A 28 -5.594 2.488 3.741 1.00 0.00 C ATOM 370 C LEU A 28 -5.104 3.922 3.563 1.00 0.00 C ATOM 371 O LEU A 28 -4.041 4.291 4.060 1.00 0.00 O ATOM 372 CB LEU A 28 -5.756 1.820 2.375 1.00 0.00 C ATOM 373 CG LEU A 28 -4.610 2.030 1.385 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.323 1.420 1.920 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.960 1.434 0.029 1.00 0.00 C ATOM 0 H LEU A 28 -7.620 1.999 3.974 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.852 1.939 4.322 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.884 0.749 2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.675 2.188 1.919 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.456 3.102 1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.519 1.579 1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.063 1.893 2.867 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.464 0.350 2.075 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.133 1.593 -0.663 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.142 0.365 0.138 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.856 1.917 -0.360 1.00 0.00 H new ATOM 387 N SER A 29 -5.889 4.726 2.853 1.00 0.00 N ATOM 388 CA SER A 29 -5.535 6.119 2.608 1.00 0.00 C ATOM 389 C SER A 29 -5.026 6.783 3.884 1.00 0.00 C ATOM 390 O SER A 29 -4.035 7.512 3.867 1.00 0.00 O ATOM 391 CB SER A 29 -6.742 6.887 2.067 1.00 0.00 C ATOM 392 OG SER A 29 -6.403 8.233 1.779 1.00 0.00 O ATOM 0 H SER A 29 -6.774 4.437 2.437 1.00 0.00 H new ATOM 0 HA SER A 29 -4.738 6.140 1.865 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.112 6.401 1.164 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.551 6.861 2.797 1.00 0.00 H new ATOM 0 HG SER A 29 -7.191 8.702 1.433 1.00 0.00 H new ATOM 398 N LYS A 30 -5.713 6.524 4.992 1.00 0.00 N ATOM 399 CA LYS A 30 -5.333 7.094 6.279 1.00 0.00 C ATOM 400 C LYS A 30 -4.004 6.517 6.758 1.00 0.00 C ATOM 401 O LYS A 30 -3.146 7.243 7.260 1.00 0.00 O ATOM 402 CB LYS A 30 -6.422 6.826 7.320 1.00 0.00 C ATOM 403 CG LYS A 30 -6.492 7.880 8.412 1.00 0.00 C ATOM 404 CD LYS A 30 -7.415 7.453 9.541 1.00 0.00 C ATOM 405 CE LYS A 30 -8.025 8.654 10.247 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.312 8.312 10.912 1.00 0.00 N ATOM 0 H LYS A 30 -6.536 5.923 5.024 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.217 8.170 6.152 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.388 6.771 6.817 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.244 5.853 7.777 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.493 8.063 8.807 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.844 8.821 7.989 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.209 6.821 9.144 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.858 6.851 10.260 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.323 9.034 10.989 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.191 9.454 9.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.695 9.157 11.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.991 7.973 10.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.150 7.567 11.619 1.00 0.00 H new ATOM 420 N HIS A 31 -3.841 5.208 6.598 1.00 0.00 N ATOM 421 CA HIS A 31 -2.615 4.534 7.013 1.00 0.00 C ATOM 422 C HIS A 31 -1.443 4.945 6.127 1.00 0.00 C ATOM 423 O HIS A 31 -0.285 4.694 6.459 1.00 0.00 O ATOM 424 CB HIS A 31 -2.800 3.017 6.964 1.00 0.00 C ATOM 425 CG HIS A 31 -1.515 2.262 6.819 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.760 1.847 7.896 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.853 1.844 5.715 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.311 1.209 7.461 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.278 1.193 6.140 1.00 0.00 N ATOM 0 H HIS A 31 -4.541 4.593 6.184 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.395 4.832 8.038 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.303 2.691 7.874 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.456 2.766 6.130 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.158 1.995 4.690 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.082 0.774 8.079 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.979 0.766 5.535 1.00 0.00 H new ATOM 437 N GLN A 32 -1.753 5.575 4.998 1.00 0.00 N ATOM 438 CA GLN A 32 -0.725 6.018 4.064 1.00 0.00 C ATOM 439 C GLN A 32 -0.077 7.313 4.542 1.00 0.00 C ATOM 440 O GLN A 32 1.102 7.561 4.287 1.00 0.00 O ATOM 441 CB GLN A 32 -1.324 6.217 2.671 1.00 0.00 C ATOM 442 CG GLN A 32 -1.643 4.916 1.954 1.00 0.00 C ATOM 443 CD GLN A 32 -1.529 5.036 0.447 1.00 0.00 C ATOM 444 OE1 GLN A 32 -1.709 6.116 -0.116 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.230 3.925 -0.215 1.00 0.00 N ATOM 0 H GLN A 32 -2.707 5.790 4.708 1.00 0.00 H new ATOM 0 HA GLN A 32 0.043 5.246 4.015 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.236 6.807 2.758 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.627 6.795 2.064 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.966 4.137 2.305 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.654 4.601 2.214 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.089 3.051 0.292 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.141 3.945 -1.231 1.00 0.00 H new ATOM 454 N LEU A 33 -0.855 8.137 5.236 1.00 0.00 N ATOM 455 CA LEU A 33 -0.357 9.409 5.749 1.00 0.00 C ATOM 456 C LEU A 33 0.804 9.189 6.714 1.00 0.00 C ATOM 457 O LEU A 33 1.577 10.107 6.989 1.00 0.00 O ATOM 458 CB LEU A 33 -1.481 10.173 6.452 1.00 0.00 C ATOM 459 CG LEU A 33 -2.686 10.540 5.586 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.892 10.858 6.456 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.354 11.717 4.681 1.00 0.00 C ATOM 0 H LEU A 33 -1.833 7.947 5.456 1.00 0.00 H new ATOM 0 HA LEU A 33 0.002 9.998 4.905 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.832 9.573 7.292 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.065 11.091 6.868 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.932 9.683 4.959 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.740 11.117 5.822 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.144 9.987 7.061 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.658 11.698 7.110 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.223 11.964 4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.081 12.579 5.290 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.519 11.453 4.032 1.00 0.00 H new ATOM 473 N ILE A 34 0.921 7.967 7.222 1.00 0.00 N ATOM 474 CA ILE A 34 1.989 7.626 8.153 1.00 0.00 C ATOM 475 C ILE A 34 3.319 7.457 7.426 1.00 0.00 C ATOM 476 O ILE A 34 4.386 7.678 8.000 1.00 0.00 O ATOM 477 CB ILE A 34 1.672 6.333 8.926 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.152 5.111 8.140 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.179 6.236 9.206 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.727 3.794 8.750 1.00 0.00 C ATOM 0 H ILE A 34 0.289 7.196 7.004 1.00 0.00 H new ATOM 0 HA ILE A 34 2.066 8.452 8.860 1.00 0.00 H new ATOM 0 HB ILE A 34 2.200 6.359 9.879 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.768 5.171 7.122 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.240 5.137 8.073 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.030 5.317 9.753 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.136 7.092 9.802 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.368 6.229 8.263 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.102 2.972 8.140 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.133 3.712 9.758 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.639 3.747 8.792 1.00 0.00 H new ATOM 492 N HIS A 35 3.247 7.065 6.158 1.00 0.00 N ATOM 493 CA HIS A 35 4.446 6.868 5.350 1.00 0.00 C ATOM 494 C HIS A 35 5.004 8.205 4.871 1.00 0.00 C ATOM 495 O HIS A 35 6.213 8.359 4.704 1.00 0.00 O ATOM 496 CB HIS A 35 4.136 5.972 4.150 1.00 0.00 C ATOM 497 CG HIS A 35 4.023 4.520 4.499 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.074 3.783 5.000 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.973 3.670 4.419 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.677 2.541 5.212 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.405 2.446 4.867 1.00 0.00 N ATOM 0 H HIS A 35 2.372 6.878 5.668 1.00 0.00 H new ATOM 0 HA HIS A 35 5.198 6.382 5.972 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.203 6.301 3.693 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.919 6.097 3.402 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.980 3.910 4.068 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.288 1.740 5.601 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.837 1.601 4.924 1.00 0.00 H new