USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 148 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 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 18 MET CE :methyl -159:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -1.08 X(o=-1.1,f=-1.2) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -150:sc= -0.142 (180deg=-0.771) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 178 N GLY A 12 -2.791 -1.825 -0.882 1.00 0.00 N ATOM 179 CA GLY A 12 -1.506 -2.113 -0.168 1.00 0.00 C ATOM 180 C GLY A 12 -1.362 -3.617 0.127 1.00 0.00 C ATOM 181 O GLY A 12 -0.883 -3.984 1.186 1.00 0.00 O ATOM 0 HA2 GLY A 12 -0.666 -1.776 -0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.471 -1.551 0.765 1.00 0.00 H new ATOM 185 N LYS A 13 -1.759 -4.486 -0.798 1.00 0.00 N ATOM 186 CA LYS A 13 -1.626 -5.977 -0.568 1.00 0.00 C ATOM 187 C LYS A 13 -1.607 -6.794 -1.894 1.00 0.00 C ATOM 188 O LYS A 13 -0.919 -7.794 -1.982 1.00 0.00 O ATOM 189 CB LYS A 13 -2.807 -6.363 0.368 1.00 0.00 C ATOM 190 CG LYS A 13 -4.028 -6.915 -0.396 1.00 0.00 C ATOM 191 CD LYS A 13 -4.819 -5.767 -1.036 1.00 0.00 C ATOM 192 CE LYS A 13 -6.172 -5.618 -0.334 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.199 -5.536 -1.420 1.00 0.00 N ATOM 0 H LYS A 13 -2.167 -4.226 -1.696 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.668 -6.220 -0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.466 -7.110 1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.110 -5.487 0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.699 -7.612 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.670 -7.473 0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.255 -4.837 -0.960 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.969 -5.963 -2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.366 -6.467 0.322 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.191 -4.723 0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.144 -5.433 -0.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.999 -4.714 -2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.169 -6.403 -1.993 1.00 0.00 H new ATOM 207 N HIS A 14 -2.371 -6.385 -2.898 1.00 0.00 N ATOM 208 CA HIS A 14 -2.438 -7.130 -4.223 1.00 0.00 C ATOM 209 C HIS A 14 -1.042 -7.430 -4.819 1.00 0.00 C ATOM 210 O HIS A 14 -0.802 -8.516 -5.311 1.00 0.00 O ATOM 211 CB HIS A 14 -3.283 -6.251 -5.198 1.00 0.00 C ATOM 212 CG HIS A 14 -2.799 -4.808 -5.214 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.813 -4.358 -6.080 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.119 -3.730 -4.427 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.574 -3.067 -5.783 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.347 -2.638 -4.789 1.00 0.00 N ATOM 0 H HIS A 14 -2.961 -5.554 -2.857 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.898 -8.105 -4.065 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.226 -6.666 -6.204 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.331 -6.281 -4.900 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.862 -3.733 -3.643 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.844 -2.454 -6.290 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.367 -1.704 -4.380 1.00 0.00 H new ATOM 224 N LEU A 15 -0.175 -6.446 -4.771 1.00 0.00 N ATOM 225 CA LEU A 15 1.252 -6.495 -5.305 1.00 0.00 C ATOM 226 C LEU A 15 1.833 -7.929 -5.420 1.00 0.00 C ATOM 227 O LEU A 15 1.974 -8.436 -6.521 1.00 0.00 O ATOM 228 CB LEU A 15 2.123 -5.659 -4.320 1.00 0.00 C ATOM 229 CG LEU A 15 1.433 -4.352 -3.879 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.631 -4.599 -2.599 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.484 -3.277 -3.605 1.00 0.00 C ATOM 0 H LEU A 15 -0.406 -5.543 -4.356 1.00 0.00 H new ATOM 0 HA LEU A 15 1.255 -6.098 -6.320 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.348 -6.261 -3.440 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.074 -5.420 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 15 0.767 -4.019 -4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.145 -3.674 -2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.125 -5.362 -2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.301 -4.938 -1.809 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.990 -2.356 -3.294 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.153 -3.615 -2.814 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.060 -3.091 -4.512 1.00 0.00 H new ATOM 243 N ASN A 16 2.178 -8.574 -4.303 1.00 0.00 N ATOM 244 CA ASN A 16 2.766 -9.964 -4.351 1.00 0.00 C ATOM 245 C ASN A 16 2.829 -10.588 -2.935 1.00 0.00 C ATOM 246 O ASN A 16 2.079 -11.497 -2.625 1.00 0.00 O ATOM 247 CB ASN A 16 4.174 -9.778 -4.964 1.00 0.00 C ATOM 248 CG ASN A 16 4.960 -11.091 -4.915 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.726 -11.986 -5.703 1.00 0.00 O ATOM 250 ND2 ASN A 16 5.888 -11.240 -4.014 1.00 0.00 N ATOM 0 H ASN A 16 2.074 -8.189 -3.364 1.00 0.00 H new ATOM 0 HA ASN A 16 2.161 -10.651 -4.943 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.085 -9.439 -5.996 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.714 -9.004 -4.419 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.420 -12.109 -3.969 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.083 -10.488 -3.353 1.00 0.00 H new ATOM 257 N SER A 17 3.728 -10.103 -2.097 1.00 0.00 N ATOM 258 CA SER A 17 3.903 -10.628 -0.692 1.00 0.00 C ATOM 259 C SER A 17 4.852 -9.674 0.054 1.00 0.00 C ATOM 260 O SER A 17 4.491 -9.091 1.062 1.00 0.00 O ATOM 261 CB SER A 17 4.525 -12.030 -0.834 1.00 0.00 C ATOM 262 OG SER A 17 4.577 -12.655 0.443 1.00 0.00 O ATOM 0 H SER A 17 4.365 -9.343 -2.336 1.00 0.00 H new ATOM 0 HA SER A 17 2.967 -10.687 -0.136 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.934 -12.634 -1.523 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.527 -11.954 -1.255 1.00 0.00 H new ATOM 0 HG SER A 17 4.971 -13.548 0.354 1.00 0.00 H new ATOM 268 N MET A 18 6.043 -9.481 -0.490 1.00 0.00 N ATOM 269 CA MET A 18 7.033 -8.523 0.102 1.00 0.00 C ATOM 270 C MET A 18 6.838 -7.111 -0.515 1.00 0.00 C ATOM 271 O MET A 18 7.278 -6.126 0.055 1.00 0.00 O ATOM 272 CB MET A 18 8.426 -9.109 -0.236 1.00 0.00 C ATOM 273 CG MET A 18 8.796 -8.873 -1.714 1.00 0.00 C ATOM 274 SD MET A 18 10.077 -10.053 -2.211 1.00 0.00 S ATOM 275 CE MET A 18 8.974 -11.399 -2.712 1.00 0.00 C ATOM 0 H MET A 18 6.369 -9.957 -1.331 1.00 0.00 H new ATOM 0 HA MET A 18 6.912 -8.408 1.179 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.179 -8.652 0.406 1.00 0.00 H new ATOM 0 HB3 MET A 18 8.433 -10.178 -0.025 1.00 0.00 H new ATOM 0 HG2 MET A 18 7.914 -8.990 -2.344 1.00 0.00 H new ATOM 0 HG3 MET A 18 9.153 -7.852 -1.852 1.00 0.00 H new ATOM 0 HE1 MET A 18 9.522 -12.341 -2.701 1.00 0.00 H new ATOM 0 HE2 MET A 18 8.135 -11.459 -2.019 1.00 0.00 H new ATOM 0 HE3 MET A 18 8.601 -11.208 -3.718 1.00 0.00 H new ATOM 285 N GLU A 19 6.174 -7.014 -1.676 1.00 0.00 N ATOM 286 CA GLU A 19 5.940 -5.680 -2.336 1.00 0.00 C ATOM 287 C GLU A 19 5.059 -4.788 -1.449 1.00 0.00 C ATOM 288 O GLU A 19 5.365 -3.632 -1.267 1.00 0.00 O ATOM 289 CB GLU A 19 5.232 -5.984 -3.661 1.00 0.00 C ATOM 290 CG GLU A 19 6.197 -6.666 -4.642 1.00 0.00 C ATOM 291 CD GLU A 19 5.735 -6.403 -6.081 1.00 0.00 C ATOM 292 OE1 GLU A 19 4.803 -7.062 -6.518 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.319 -5.545 -6.722 1.00 0.00 O ATOM 0 H GLU A 19 5.790 -7.811 -2.183 1.00 0.00 H new ATOM 0 HA GLU A 19 6.876 -5.145 -2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.372 -6.628 -3.481 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.853 -5.060 -4.098 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.208 -6.285 -4.498 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.230 -7.738 -4.450 1.00 0.00 H new ATOM 300 N ARG A 20 3.987 -5.321 -0.879 1.00 0.00 N ATOM 301 CA ARG A 20 3.106 -4.486 0.035 1.00 0.00 C ATOM 302 C ARG A 20 3.889 -4.046 1.289 1.00 0.00 C ATOM 303 O ARG A 20 3.671 -2.956 1.786 1.00 0.00 O ATOM 304 CB ARG A 20 1.872 -5.329 0.445 1.00 0.00 C ATOM 305 CG ARG A 20 2.249 -6.758 0.874 1.00 0.00 C ATOM 306 CD ARG A 20 1.818 -7.740 -0.223 1.00 0.00 C ATOM 307 NE ARG A 20 0.649 -8.479 0.344 1.00 0.00 N ATOM 308 CZ ARG A 20 0.603 -9.787 0.285 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.090 -10.376 -0.772 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.067 -10.503 1.286 1.00 0.00 N ATOM 0 H ARG A 20 3.685 -6.287 -1.004 1.00 0.00 H new ATOM 0 HA ARG A 20 2.783 -3.589 -0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.353 -4.832 1.265 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.175 -5.377 -0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.324 -6.829 1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.762 -7.009 1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.544 -7.213 -1.137 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.628 -8.423 -0.480 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.116 -7.963 0.779 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.271 -9.815 -1.544 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.053 -11.394 -0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.461 -10.040 2.105 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.033 -11.522 1.243 1.00 0.00 H new ATOM 324 N VAL A 21 4.807 -4.880 1.785 1.00 0.00 N ATOM 325 CA VAL A 21 5.625 -4.507 3.002 1.00 0.00 C ATOM 326 C VAL A 21 6.433 -3.228 2.711 1.00 0.00 C ATOM 327 O VAL A 21 6.401 -2.297 3.490 1.00 0.00 O ATOM 328 CB VAL A 21 6.571 -5.700 3.288 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.526 -5.352 4.443 1.00 0.00 C ATOM 330 CG2 VAL A 21 5.751 -6.940 3.677 1.00 0.00 C ATOM 0 H VAL A 21 5.018 -5.798 1.395 1.00 0.00 H new ATOM 0 HA VAL A 21 4.990 -4.308 3.865 1.00 0.00 H new ATOM 0 HB VAL A 21 7.147 -5.908 2.386 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.187 -6.197 4.636 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.122 -4.480 4.172 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.947 -5.132 5.340 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.424 -7.774 3.876 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.167 -6.724 4.571 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.080 -7.203 2.860 1.00 0.00 H new ATOM 340 N GLU A 22 7.136 -3.179 1.588 1.00 0.00 N ATOM 341 CA GLU A 22 7.931 -1.947 1.236 1.00 0.00 C ATOM 342 C GLU A 22 7.010 -0.829 0.700 1.00 0.00 C ATOM 343 O GLU A 22 7.292 0.333 0.899 1.00 0.00 O ATOM 344 CB GLU A 22 8.989 -2.378 0.188 1.00 0.00 C ATOM 345 CG GLU A 22 8.333 -2.843 -1.126 1.00 0.00 C ATOM 346 CD GLU A 22 9.322 -3.678 -1.944 1.00 0.00 C ATOM 347 OE1 GLU A 22 10.080 -3.092 -2.701 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.300 -4.892 -1.805 1.00 0.00 O ATOM 0 H GLU A 22 7.191 -3.936 0.907 1.00 0.00 H new ATOM 0 HA GLU A 22 8.423 -1.533 2.116 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.660 -1.544 -0.016 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.598 -3.185 0.596 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.442 -3.432 -0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.010 -1.978 -1.705 1.00 0.00 H new ATOM 355 N TRP A 23 5.917 -1.173 0.031 1.00 0.00 N ATOM 356 CA TRP A 23 4.975 -0.160 -0.520 1.00 0.00 C ATOM 357 C TRP A 23 4.267 0.641 0.590 1.00 0.00 C ATOM 358 O TRP A 23 4.043 1.821 0.419 1.00 0.00 O ATOM 359 CB TRP A 23 4.003 -1.013 -1.339 1.00 0.00 C ATOM 360 CG TRP A 23 3.109 -0.161 -2.136 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.302 0.176 -3.411 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.887 0.444 -1.715 1.00 0.00 C ATOM 363 NE1 TRP A 23 2.240 0.974 -3.820 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.333 1.164 -2.787 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.230 0.420 -0.498 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.127 1.853 -2.645 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.020 1.104 -0.334 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.536 1.822 -1.409 1.00 0.00 C ATOM 0 H TRP A 23 5.646 -2.139 -0.152 1.00 0.00 H new ATOM 0 HA TRP A 23 5.469 0.608 -1.114 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.561 -1.679 -1.997 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.414 -1.643 -0.673 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.141 -0.121 -4.023 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.140 1.368 -4.756 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.653 -0.129 0.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.290 2.403 -3.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.488 1.081 0.619 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.471 2.348 -1.283 1.00 0.00 H new ATOM 379 N LEU A 24 3.929 0.034 1.717 1.00 0.00 N ATOM 380 CA LEU A 24 3.248 0.817 2.819 1.00 0.00 C ATOM 381 C LEU A 24 4.229 1.792 3.536 1.00 0.00 C ATOM 382 O LEU A 24 3.793 2.622 4.317 1.00 0.00 O ATOM 383 CB LEU A 24 2.656 -0.231 3.798 1.00 0.00 C ATOM 384 CG LEU A 24 3.750 -0.896 4.663 1.00 0.00 C ATOM 385 CD1 LEU A 24 3.841 -0.195 6.026 1.00 0.00 C ATOM 386 CD2 LEU A 24 3.403 -2.374 4.886 1.00 0.00 C ATOM 0 H LEU A 24 4.091 -0.952 1.920 1.00 0.00 H new ATOM 0 HA LEU A 24 2.463 1.454 2.411 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.924 0.251 4.446 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.125 -0.997 3.232 1.00 0.00 H new ATOM 0 HG LEU A 24 4.706 -0.813 4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.615 -0.671 6.629 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.090 0.856 5.879 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.883 -0.272 6.539 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.176 -2.841 5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.443 -2.449 5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.343 -2.883 3.924 1.00 0.00 H new ATOM 398 N ARG A 25 5.536 1.701 3.280 1.00 0.00 N ATOM 399 CA ARG A 25 6.530 2.623 3.955 1.00 0.00 C ATOM 400 C ARG A 25 7.301 3.471 2.922 1.00 0.00 C ATOM 401 O ARG A 25 7.492 4.658 3.134 1.00 0.00 O ATOM 402 CB ARG A 25 7.547 1.761 4.777 1.00 0.00 C ATOM 403 CG ARG A 25 7.228 0.252 4.756 1.00 0.00 C ATOM 404 CD ARG A 25 8.291 -0.525 5.549 1.00 0.00 C ATOM 405 NE ARG A 25 9.232 -1.093 4.525 1.00 0.00 N ATOM 406 CZ ARG A 25 9.939 -2.174 4.785 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.611 -2.279 5.915 1.00 0.00 N ATOM 408 NH2 ARG A 25 9.989 -3.143 3.897 1.00 0.00 N ATOM 0 H ARG A 25 5.949 1.028 2.634 1.00 0.00 H new ATOM 0 HA ARG A 25 5.983 3.300 4.611 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.550 1.918 4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.555 2.109 5.810 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.242 0.075 5.185 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.197 -0.107 3.727 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.818 0.130 6.243 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.835 -1.317 6.143 1.00 0.00 H new ATOM 0 HE ARG A 25 9.325 -0.636 3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.586 -1.520 6.596 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.156 -3.119 6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.483 -3.054 3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.534 -3.984 4.090 1.00 0.00 H new ATOM 422 N LYS A 26 7.763 2.879 1.823 1.00 0.00 N ATOM 423 CA LYS A 26 8.548 3.666 0.800 1.00 0.00 C ATOM 424 C LYS A 26 7.643 4.537 -0.115 1.00 0.00 C ATOM 425 O LYS A 26 8.148 5.428 -0.770 1.00 0.00 O ATOM 426 CB LYS A 26 9.444 2.623 0.051 1.00 0.00 C ATOM 427 CG LYS A 26 9.224 2.614 -1.470 1.00 0.00 C ATOM 428 CD LYS A 26 7.812 2.123 -1.751 1.00 0.00 C ATOM 429 CE LYS A 26 7.847 0.697 -2.331 1.00 0.00 C ATOM 430 NZ LYS A 26 6.761 0.641 -3.361 1.00 0.00 N ATOM 0 H LYS A 26 7.629 1.893 1.597 1.00 0.00 H new ATOM 0 HA LYS A 26 9.184 4.418 1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 26 10.492 2.839 0.258 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.240 1.628 0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.365 3.614 -1.879 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.954 1.965 -1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.226 2.135 -0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.319 2.796 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.818 0.481 -2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.682 -0.046 -1.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.389 -0.328 -3.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.994 1.290 -3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.145 0.922 -4.286 1.00 0.00 H new ATOM 444 N LYS A 27 6.331 4.299 -0.163 1.00 0.00 N ATOM 445 CA LYS A 27 5.421 5.133 -1.033 1.00 0.00 C ATOM 446 C LYS A 27 5.522 6.620 -0.684 1.00 0.00 C ATOM 447 O LYS A 27 5.832 7.435 -1.535 1.00 0.00 O ATOM 448 CB LYS A 27 3.999 4.641 -0.741 1.00 0.00 C ATOM 449 CG LYS A 27 3.479 3.897 -1.959 1.00 0.00 C ATOM 450 CD LYS A 27 2.166 4.530 -2.447 1.00 0.00 C ATOM 451 CE LYS A 27 2.405 5.992 -2.880 1.00 0.00 C ATOM 452 NZ LYS A 27 2.892 5.930 -4.294 1.00 0.00 N ATOM 0 H LYS A 27 5.861 3.563 0.364 1.00 0.00 H new ATOM 0 HA LYS A 27 5.695 5.029 -2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.998 3.986 0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.348 5.484 -0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.222 3.924 -2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.316 2.848 -1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.767 3.956 -3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.421 4.496 -1.652 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.487 6.575 -2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.140 6.475 -2.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.071 6.894 -4.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.773 5.378 -4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.171 5.475 -4.890 1.00 0.00 H new