USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 177 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 14 ASN : amide:sc= 0.313 K(o=0.65,f=0) USER MOD Set 1.2: A 15 SER OG : rot 79:sc= 0.337 USER MOD Single : A 11 LYS NZ :NH3+ 141:sc= 0.883 (180deg=0.151) USER MOD Single : A 12 HIS : no HD1:sc= -1.64 X(o=-1.6,f=-1.7) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -146:sc= 0.322 (180deg=0.00224) USER MOD Single : A 25 LYS NZ :NH3+ -140:sc= 0.565 (180deg=-0.306) USER MOD Single : A 27 GLN : amide:sc= -0.599 K(o=-0.6,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 158 N LYS A 11 -2.301 7.340 4.605 1.00 0.00 N ATOM 159 CA LYS A 11 -3.506 7.463 5.508 1.00 0.00 C ATOM 160 C LYS A 11 -4.657 6.553 5.026 1.00 0.00 C ATOM 161 O LYS A 11 -5.570 6.265 5.782 1.00 0.00 O ATOM 162 CB LYS A 11 -3.970 8.929 5.560 1.00 0.00 C ATOM 163 CG LYS A 11 -4.739 9.190 6.863 1.00 0.00 C ATOM 164 CD LYS A 11 -6.245 9.278 6.572 1.00 0.00 C ATOM 165 CE LYS A 11 -7.041 8.855 7.815 1.00 0.00 C ATOM 166 NZ LYS A 11 -7.435 7.417 7.703 1.00 0.00 N ATOM 0 HA LYS A 11 -3.221 7.140 6.509 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.109 9.594 5.497 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.606 9.149 4.702 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.544 8.390 7.577 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.393 10.117 7.320 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.511 10.296 6.288 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.500 8.635 5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.440 9.007 8.711 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.930 9.478 7.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.349 6.960 8.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.420 7.351 7.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.811 6.938 7.023 1.00 0.00 H new ATOM 180 N HIS A 12 -4.573 6.036 3.815 1.00 0.00 N ATOM 181 CA HIS A 12 -5.610 5.066 3.308 1.00 0.00 C ATOM 182 C HIS A 12 -5.194 3.614 3.686 1.00 0.00 C ATOM 183 O HIS A 12 -5.815 2.653 3.260 1.00 0.00 O ATOM 184 CB HIS A 12 -5.778 5.201 1.772 1.00 0.00 C ATOM 185 CG HIS A 12 -4.462 4.977 1.050 1.00 0.00 C ATOM 186 ND1 HIS A 12 -3.881 3.722 0.923 1.00 0.00 N ATOM 187 CD2 HIS A 12 -3.607 5.847 0.422 1.00 0.00 C ATOM 188 CE1 HIS A 12 -2.730 3.874 0.245 1.00 0.00 C ATOM 189 NE2 HIS A 12 -2.516 5.149 -0.085 1.00 0.00 N ATOM 0 H HIS A 12 -3.826 6.246 3.152 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.569 5.295 3.774 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -6.515 4.479 1.420 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.162 6.192 1.532 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.758 6.913 0.335 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.061 3.063 -0.002 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.722 5.530 -0.599 1.00 0.00 H new ATOM 197 N LEU A 13 -4.147 3.472 4.485 1.00 0.00 N ATOM 198 CA LEU A 13 -3.640 2.148 4.928 1.00 0.00 C ATOM 199 C LEU A 13 -3.029 2.317 6.343 1.00 0.00 C ATOM 200 O LEU A 13 -2.973 3.427 6.859 1.00 0.00 O ATOM 201 CB LEU A 13 -2.601 1.663 3.885 1.00 0.00 C ATOM 202 CG LEU A 13 -1.220 2.314 4.061 1.00 0.00 C ATOM 203 CD1 LEU A 13 -0.345 1.439 4.970 1.00 0.00 C ATOM 204 CD2 LEU A 13 -0.562 2.426 2.685 1.00 0.00 C ATOM 0 H LEU A 13 -3.614 4.260 4.853 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.429 1.398 4.992 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.498 0.581 3.960 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.973 1.879 2.883 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.329 3.300 4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.633 1.905 5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.822 1.336 5.945 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.224 0.454 4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.421 2.886 2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.453 1.432 2.252 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.184 3.040 2.033 1.00 0.00 H new ATOM 216 N ASN A 14 -2.574 1.254 6.985 1.00 0.00 N ATOM 217 CA ASN A 14 -1.979 1.422 8.353 1.00 0.00 C ATOM 218 C ASN A 14 -1.116 0.202 8.742 1.00 0.00 C ATOM 219 O ASN A 14 0.098 0.311 8.779 1.00 0.00 O ATOM 220 CB ASN A 14 -3.114 1.682 9.369 1.00 0.00 C ATOM 221 CG ASN A 14 -2.557 1.737 10.800 1.00 0.00 C ATOM 222 OD1 ASN A 14 -2.724 0.805 11.561 1.00 0.00 O ATOM 223 ND2 ASN A 14 -1.893 2.788 11.200 1.00 0.00 N ATOM 0 H ASN A 14 -2.590 0.299 6.626 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.309 2.282 8.355 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.614 2.621 9.131 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.863 0.894 9.295 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.517 2.824 12.148 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.750 3.573 10.565 1.00 0.00 H new ATOM 230 N SER A 15 -1.716 -0.940 9.043 1.00 0.00 N ATOM 231 CA SER A 15 -0.903 -2.146 9.446 1.00 0.00 C ATOM 232 C SER A 15 -1.243 -3.340 8.545 1.00 0.00 C ATOM 233 O SER A 15 -0.365 -3.908 7.926 1.00 0.00 O ATOM 234 CB SER A 15 -1.188 -2.494 10.912 1.00 0.00 C ATOM 235 OG SER A 15 -0.676 -1.461 11.749 1.00 0.00 O ATOM 0 H SER A 15 -2.725 -1.086 9.027 1.00 0.00 H new ATOM 0 HA SER A 15 0.156 -1.915 9.332 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.261 -2.607 11.069 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.726 -3.448 11.168 1.00 0.00 H new ATOM 0 HG SER A 15 -1.295 -0.702 11.747 1.00 0.00 H new ATOM 241 N MET A 16 -2.512 -3.698 8.430 1.00 0.00 N ATOM 242 CA MET A 16 -2.906 -4.828 7.516 1.00 0.00 C ATOM 243 C MET A 16 -2.990 -4.328 6.059 1.00 0.00 C ATOM 244 O MET A 16 -3.124 -5.117 5.138 1.00 0.00 O ATOM 245 CB MET A 16 -4.258 -5.417 7.952 1.00 0.00 C ATOM 246 CG MET A 16 -4.140 -6.007 9.361 1.00 0.00 C ATOM 247 SD MET A 16 -5.573 -7.059 9.703 1.00 0.00 S ATOM 248 CE MET A 16 -5.341 -7.186 11.494 1.00 0.00 C ATOM 0 H MET A 16 -3.285 -3.257 8.928 1.00 0.00 H new ATOM 0 HA MET A 16 -2.148 -5.608 7.577 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.024 -4.642 7.936 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.571 -6.190 7.250 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.222 -6.588 9.447 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.081 -5.206 10.098 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.131 -7.804 11.920 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.372 -7.639 11.704 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.380 -6.191 11.937 1.00 0.00 H new ATOM 258 N GLU A 17 -2.867 -3.031 5.856 1.00 0.00 N ATOM 259 CA GLU A 17 -2.889 -2.434 4.496 1.00 0.00 C ATOM 260 C GLU A 17 -1.491 -1.845 4.187 1.00 0.00 C ATOM 261 O GLU A 17 -1.335 -1.064 3.270 1.00 0.00 O ATOM 262 CB GLU A 17 -3.978 -1.330 4.424 1.00 0.00 C ATOM 263 CG GLU A 17 -5.204 -1.659 5.310 1.00 0.00 C ATOM 264 CD GLU A 17 -5.122 -0.870 6.633 1.00 0.00 C ATOM 265 OE1 GLU A 17 -4.487 -1.352 7.560 1.00 0.00 O ATOM 266 OE2 GLU A 17 -5.693 0.205 6.695 1.00 0.00 O ATOM 0 H GLU A 17 -2.749 -2.351 6.607 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.128 -3.197 3.755 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.550 -0.378 4.739 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.301 -1.208 3.390 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.124 -1.406 4.782 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.238 -2.729 5.516 1.00 0.00 H new ATOM 273 N ARG A 18 -0.470 -2.240 4.944 1.00 0.00 N ATOM 274 CA ARG A 18 0.924 -1.738 4.727 1.00 0.00 C ATOM 275 C ARG A 18 1.883 -2.881 4.331 1.00 0.00 C ATOM 276 O ARG A 18 2.992 -2.639 3.891 1.00 0.00 O ATOM 277 CB ARG A 18 1.390 -1.065 6.034 1.00 0.00 C ATOM 278 CG ARG A 18 1.804 -2.087 7.111 1.00 0.00 C ATOM 279 CD ARG A 18 3.229 -1.796 7.595 1.00 0.00 C ATOM 280 NE ARG A 18 4.215 -2.283 6.580 1.00 0.00 N ATOM 281 CZ ARG A 18 5.065 -3.230 6.881 1.00 0.00 C ATOM 282 NH1 ARG A 18 4.655 -4.474 6.972 1.00 0.00 N ATOM 283 NH2 ARG A 18 6.327 -2.931 7.074 1.00 0.00 N ATOM 0 H ARG A 18 -0.560 -2.902 5.714 1.00 0.00 H new ATOM 0 HA ARG A 18 0.932 -1.023 3.904 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.232 -0.407 5.820 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.587 -0.438 6.422 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.110 -2.043 7.951 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.749 -3.097 6.705 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.357 -0.726 7.757 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.406 -2.286 8.552 1.00 0.00 H new ATOM 0 HE ARG A 18 4.224 -1.873 5.646 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.674 -4.701 6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.317 -5.213 7.207 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.641 -1.964 6.989 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.995 -3.665 7.309 1.00 0.00 H new ATOM 297 N VAL A 19 1.449 -4.105 4.498 1.00 0.00 N ATOM 298 CA VAL A 19 2.285 -5.305 4.170 1.00 0.00 C ATOM 299 C VAL A 19 2.038 -5.673 2.707 1.00 0.00 C ATOM 300 O VAL A 19 2.969 -5.818 1.934 1.00 0.00 O ATOM 301 CB VAL A 19 2.003 -6.480 5.183 1.00 0.00 C ATOM 302 CG1 VAL A 19 1.108 -6.027 6.354 1.00 0.00 C ATOM 303 CG2 VAL A 19 1.347 -7.704 4.513 1.00 0.00 C ATOM 0 H VAL A 19 0.522 -4.330 4.859 1.00 0.00 H new ATOM 0 HA VAL A 19 3.347 -5.086 4.283 1.00 0.00 H new ATOM 0 HB VAL A 19 2.984 -6.771 5.560 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.938 -6.867 7.028 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.600 -5.220 6.897 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.152 -5.674 5.966 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.177 -8.480 5.259 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.395 -7.410 4.072 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.005 -8.088 3.734 1.00 0.00 H new ATOM 313 N GLU A 20 0.793 -5.750 2.323 1.00 0.00 N ATOM 314 CA GLU A 20 0.443 -6.021 0.884 1.00 0.00 C ATOM 315 C GLU A 20 0.692 -4.745 0.042 1.00 0.00 C ATOM 316 O GLU A 20 0.886 -4.812 -1.162 1.00 0.00 O ATOM 317 CB GLU A 20 -1.025 -6.467 0.750 1.00 0.00 C ATOM 318 CG GLU A 20 -1.098 -7.848 0.071 1.00 0.00 C ATOM 319 CD GLU A 20 -0.466 -7.796 -1.331 1.00 0.00 C ATOM 320 OE1 GLU A 20 -1.082 -7.238 -2.225 1.00 0.00 O ATOM 321 OE2 GLU A 20 0.628 -8.314 -1.483 1.00 0.00 O ATOM 0 H GLU A 20 -0.008 -5.637 2.944 1.00 0.00 H new ATOM 0 HA GLU A 20 1.076 -6.829 0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.491 -6.512 1.734 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.584 -5.736 0.166 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.580 -8.587 0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.137 -8.168 -0.004 1.00 0.00 H new ATOM 328 N TRP A 21 0.734 -3.600 0.699 1.00 0.00 N ATOM 329 CA TRP A 21 1.015 -2.290 0.032 1.00 0.00 C ATOM 330 C TRP A 21 2.493 -2.267 -0.347 1.00 0.00 C ATOM 331 O TRP A 21 2.825 -2.235 -1.516 1.00 0.00 O ATOM 332 CB TRP A 21 0.726 -1.174 1.038 1.00 0.00 C ATOM 333 CG TRP A 21 0.892 0.161 0.403 1.00 0.00 C ATOM 334 CD1 TRP A 21 0.012 0.731 -0.432 1.00 0.00 C ATOM 335 CD2 TRP A 21 1.996 1.086 0.540 1.00 0.00 C ATOM 336 NE1 TRP A 21 0.494 1.970 -0.813 1.00 0.00 N ATOM 337 CE2 TRP A 21 1.722 2.232 -0.238 1.00 0.00 C ATOM 338 CE3 TRP A 21 3.195 1.039 1.264 1.00 0.00 C ATOM 339 CZ2 TRP A 21 2.614 3.301 -0.294 1.00 0.00 C ATOM 340 CZ3 TRP A 21 4.092 2.111 1.211 1.00 0.00 C ATOM 341 CH2 TRP A 21 3.804 3.242 0.434 1.00 0.00 C ATOM 0 H TRP A 21 0.579 -3.525 1.704 1.00 0.00 H new ATOM 0 HA TRP A 21 0.399 -2.154 -0.857 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -0.289 -1.277 1.421 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.399 -1.263 1.891 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.921 0.294 -0.755 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.005 2.609 -1.439 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.427 0.172 1.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.387 4.168 -0.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 5.013 2.067 1.773 1.00 0.00 H new ATOM 0 HH2 TRP A 21 4.501 4.066 0.399 1.00 0.00 H new ATOM 352 N LEU A 22 3.369 -2.327 0.653 1.00 0.00 N ATOM 353 CA LEU A 22 4.854 -2.362 0.400 1.00 0.00 C ATOM 354 C LEU A 22 5.195 -3.544 -0.547 1.00 0.00 C ATOM 355 O LEU A 22 6.186 -3.496 -1.257 1.00 0.00 O ATOM 356 CB LEU A 22 5.625 -2.483 1.744 1.00 0.00 C ATOM 357 CG LEU A 22 5.589 -3.918 2.320 1.00 0.00 C ATOM 358 CD1 LEU A 22 6.703 -4.780 1.699 1.00 0.00 C ATOM 359 CD2 LEU A 22 5.795 -3.866 3.837 1.00 0.00 C ATOM 0 H LEU A 22 3.108 -2.353 1.639 1.00 0.00 H new ATOM 0 HA LEU A 22 5.161 -1.433 -0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.662 -2.181 1.593 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.195 -1.793 2.470 1.00 0.00 H new ATOM 0 HG LEU A 22 4.621 -4.359 2.084 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.661 -5.786 2.117 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.565 -4.830 0.619 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.673 -4.335 1.921 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.770 -4.877 4.243 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.760 -3.411 4.058 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.002 -3.273 4.292 1.00 0.00 H new ATOM 371 N ARG A 23 4.351 -4.584 -0.576 1.00 0.00 N ATOM 372 CA ARG A 23 4.576 -5.757 -1.496 1.00 0.00 C ATOM 373 C ARG A 23 4.632 -5.267 -2.964 1.00 0.00 C ATOM 374 O ARG A 23 5.347 -5.825 -3.773 1.00 0.00 O ATOM 375 CB ARG A 23 3.429 -6.770 -1.334 1.00 0.00 C ATOM 376 CG ARG A 23 3.984 -8.202 -1.270 1.00 0.00 C ATOM 377 CD ARG A 23 4.380 -8.553 0.173 1.00 0.00 C ATOM 378 NE ARG A 23 3.162 -8.581 1.041 1.00 0.00 N ATOM 379 CZ ARG A 23 2.607 -9.715 1.382 1.00 0.00 C ATOM 380 NH1 ARG A 23 2.990 -10.321 2.480 1.00 0.00 N ATOM 381 NH2 ARG A 23 1.664 -10.230 0.633 1.00 0.00 N ATOM 0 H ARG A 23 3.517 -4.658 0.006 1.00 0.00 H new ATOM 0 HA ARG A 23 5.521 -6.237 -1.240 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.867 -6.550 -0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.734 -6.679 -2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.235 -8.907 -1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.850 -8.294 -1.925 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.877 -9.523 0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.092 -7.820 0.553 1.00 0.00 H new ATOM 0 HE ARG A 23 2.759 -7.704 1.371 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.717 -9.908 3.063 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.560 -11.206 2.751 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.364 -9.747 -0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.229 -11.114 0.896 1.00 0.00 H new ATOM 395 N LYS A 24 3.895 -4.209 -3.291 1.00 0.00 N ATOM 396 CA LYS A 24 3.910 -3.637 -4.679 1.00 0.00 C ATOM 397 C LYS A 24 4.655 -2.265 -4.686 1.00 0.00 C ATOM 398 O LYS A 24 4.420 -1.431 -5.548 1.00 0.00 O ATOM 399 CB LYS A 24 2.452 -3.460 -5.152 1.00 0.00 C ATOM 400 CG LYS A 24 2.022 -4.675 -5.990 1.00 0.00 C ATOM 401 CD LYS A 24 0.891 -5.435 -5.279 1.00 0.00 C ATOM 402 CE LYS A 24 1.478 -6.396 -4.235 1.00 0.00 C ATOM 403 NZ LYS A 24 0.947 -7.774 -4.453 1.00 0.00 N ATOM 0 H LYS A 24 3.281 -3.720 -2.640 1.00 0.00 H new ATOM 0 HA LYS A 24 4.436 -4.311 -5.355 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.792 -3.349 -4.291 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.360 -2.549 -5.743 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.687 -4.347 -6.974 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.873 -5.338 -6.147 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.215 -4.729 -4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.302 -5.992 -6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.566 -6.401 -4.305 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.225 -6.054 -3.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.840 -8.254 -3.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.022 -7.719 -4.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.609 -8.311 -5.049 1.00 0.00 H new ATOM 417 N LYS A 25 5.563 -2.041 -3.739 1.00 0.00 N ATOM 418 CA LYS A 25 6.344 -0.749 -3.674 1.00 0.00 C ATOM 419 C LYS A 25 7.826 -1.103 -3.488 1.00 0.00 C ATOM 420 O LYS A 25 8.203 -1.642 -2.458 1.00 0.00 O ATOM 421 CB LYS A 25 5.886 0.127 -2.481 1.00 0.00 C ATOM 422 CG LYS A 25 4.356 0.227 -2.410 1.00 0.00 C ATOM 423 CD LYS A 25 3.841 1.268 -3.408 1.00 0.00 C ATOM 424 CE LYS A 25 2.322 1.113 -3.582 1.00 0.00 C ATOM 425 NZ LYS A 25 2.011 -0.133 -4.352 1.00 0.00 N ATOM 0 H LYS A 25 5.794 -2.709 -3.004 1.00 0.00 H new ATOM 0 HA LYS A 25 6.178 -0.186 -4.592 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.267 -0.295 -1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.313 1.125 -2.577 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.912 -0.744 -2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.050 0.500 -1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.075 2.272 -3.054 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.341 1.144 -4.368 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.839 1.075 -2.605 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.918 1.981 -4.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.234 0.055 -5.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.854 -0.434 -4.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.729 -0.887 -3.693 1.00 0.00 H new ATOM 439 N LEU A 26 8.641 -0.861 -4.513 1.00 0.00 N ATOM 440 CA LEU A 26 10.121 -1.204 -4.514 1.00 0.00 C ATOM 441 C LEU A 26 10.265 -2.637 -5.047 1.00 0.00 C ATOM 442 O LEU A 26 11.046 -2.888 -5.942 1.00 0.00 O ATOM 443 CB LEU A 26 10.770 -1.072 -3.115 1.00 0.00 C ATOM 444 CG LEU A 26 12.297 -0.947 -3.249 1.00 0.00 C ATOM 445 CD1 LEU A 26 12.826 0.069 -2.232 1.00 0.00 C ATOM 446 CD2 LEU A 26 12.950 -2.309 -2.988 1.00 0.00 C ATOM 0 H LEU A 26 8.326 -0.424 -5.379 1.00 0.00 H new ATOM 0 HA LEU A 26 10.648 -0.493 -5.151 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.370 -0.198 -2.601 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.521 -1.941 -2.507 1.00 0.00 H new ATOM 0 HG LEU A 26 12.539 -0.611 -4.257 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.908 0.154 -2.331 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.368 1.041 -2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.579 -0.263 -1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.032 -2.218 -3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.702 -2.645 -1.981 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.581 -3.034 -3.713 1.00 0.00 H new ATOM 458 N GLN A 27 9.468 -3.559 -4.529 1.00 0.00 N ATOM 459 CA GLN A 27 9.474 -4.984 -5.009 1.00 0.00 C ATOM 460 C GLN A 27 9.036 -5.056 -6.486 1.00 0.00 C ATOM 461 O GLN A 27 9.479 -5.914 -7.232 1.00 0.00 O ATOM 462 CB GLN A 27 8.482 -5.794 -4.168 1.00 0.00 C ATOM 463 CG GLN A 27 8.830 -5.692 -2.675 1.00 0.00 C ATOM 464 CD GLN A 27 8.602 -7.044 -1.987 1.00 0.00 C ATOM 465 OE1 GLN A 27 7.606 -7.238 -1.322 1.00 0.00 O ATOM 466 NE2 GLN A 27 9.489 -7.996 -2.116 1.00 0.00 N ATOM 0 H GLN A 27 8.802 -3.374 -3.779 1.00 0.00 H new ATOM 0 HA GLN A 27 10.483 -5.385 -4.912 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.469 -5.427 -4.337 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.499 -6.838 -4.481 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.869 -5.385 -2.556 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.215 -4.926 -2.202 1.00 0.00 H new ATOM 0 HE21 GLN A 27 10.328 -7.839 -2.674 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.342 -8.896 -1.659 1.00 0.00 H new ATOM 475 N ASP A 28 8.175 -4.142 -6.886 1.00 0.00 N ATOM 476 CA ASP A 28 7.659 -4.077 -8.304 1.00 0.00 C ATOM 477 C ASP A 28 8.795 -3.874 -9.331 1.00 0.00 C ATOM 478 O ASP A 28 8.637 -4.198 -10.493 1.00 0.00 O ATOM 479 CB ASP A 28 6.641 -2.926 -8.419 1.00 0.00 C ATOM 480 CG ASP A 28 5.273 -3.479 -8.826 1.00 0.00 C ATOM 481 OD1 ASP A 28 5.057 -3.661 -10.013 1.00 0.00 O ATOM 482 OD2 ASP A 28 4.465 -3.709 -7.940 1.00 0.00 O ATOM 0 H ASP A 28 7.797 -3.419 -6.274 1.00 0.00 H new ATOM 0 HA ASP A 28 7.184 -5.031 -8.532 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.562 -2.402 -7.466 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.983 -2.199 -9.156 1.00 0.00 H new ATOM 487 N VAL A 29 9.922 -3.355 -8.900 1.00 0.00 N ATOM 488 CA VAL A 29 11.098 -3.133 -9.819 1.00 0.00 C ATOM 489 C VAL A 29 12.340 -3.923 -9.337 1.00 0.00 C ATOM 490 O VAL A 29 13.123 -4.403 -10.141 1.00 0.00 O ATOM 491 CB VAL A 29 11.392 -1.615 -9.937 1.00 0.00 C ATOM 492 CG1 VAL A 29 11.924 -1.044 -8.613 1.00 0.00 C ATOM 493 CG2 VAL A 29 12.426 -1.372 -11.045 1.00 0.00 C ATOM 0 H VAL A 29 10.084 -3.070 -7.934 1.00 0.00 H new ATOM 0 HA VAL A 29 10.849 -3.511 -10.811 1.00 0.00 H new ATOM 0 HB VAL A 29 10.457 -1.109 -10.180 1.00 0.00 H new ATOM 0 HG11 VAL A 29 12.120 0.022 -8.729 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.182 -1.193 -7.828 1.00 0.00 H new ATOM 0 HG13 VAL A 29 12.847 -1.555 -8.341 1.00 0.00 H new ATOM 0 HG21 VAL A 29 12.630 -0.304 -11.125 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.348 -1.900 -10.804 1.00 0.00 H new ATOM 0 HG23 VAL A 29 12.035 -1.739 -11.994 1.00 0.00 H new