USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -1.2 X(o=-1.2,f=-1.3) USER MOD Single : A 16 ASN : amide:sc= -0.223 X(o=-0.22,f=0) USER MOD Single : A 17 SER OG : rot 45:sc= 0.405 USER MOD Single : A 18 MET CE :methyl 144:sc= -0.869 (180deg=-2.37) USER MOD Single : A 26 LYS NZ :NH3+ -117:sc= 0.114 (180deg=-0.498) USER MOD Single : A 27 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.0742) USER MOD ----------------------------------------------------------------- ATOM 178 N GLY A 12 -2.752 -2.367 -0.145 1.00 0.00 N ATOM 179 CA GLY A 12 -1.409 -2.486 0.507 1.00 0.00 C ATOM 180 C GLY A 12 -1.117 -3.940 0.926 1.00 0.00 C ATOM 181 O GLY A 12 -0.514 -4.163 1.962 1.00 0.00 O ATOM 0 HA2 GLY A 12 -0.637 -2.141 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.369 -1.838 1.382 1.00 0.00 H new ATOM 185 N LYS A 13 -1.526 -4.924 0.131 1.00 0.00 N ATOM 186 CA LYS A 13 -1.253 -6.372 0.487 1.00 0.00 C ATOM 187 C LYS A 13 -1.272 -7.311 -0.755 1.00 0.00 C ATOM 188 O LYS A 13 -0.510 -8.258 -0.812 1.00 0.00 O ATOM 189 CB LYS A 13 -2.321 -6.751 1.551 1.00 0.00 C ATOM 190 CG LYS A 13 -3.564 -7.433 0.943 1.00 0.00 C ATOM 191 CD LYS A 13 -4.477 -6.389 0.285 1.00 0.00 C ATOM 192 CE LYS A 13 -5.772 -6.255 1.091 1.00 0.00 C ATOM 193 NZ LYS A 13 -6.890 -6.343 0.100 1.00 0.00 N ATOM 0 H LYS A 13 -2.034 -4.786 -0.743 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.246 -6.496 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.872 -7.418 2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.631 -5.851 2.083 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.256 -8.174 0.205 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.111 -7.966 1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.968 -5.427 0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.704 -6.684 -0.740 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.850 -7.046 1.837 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.801 -5.307 1.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.800 -6.257 0.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.800 -5.574 -0.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.848 -7.259 -0.391 1.00 0.00 H new ATOM 207 N HIS A 14 -2.147 -7.063 -1.721 1.00 0.00 N ATOM 208 CA HIS A 14 -2.256 -7.937 -2.961 1.00 0.00 C ATOM 209 C HIS A 14 -0.890 -8.200 -3.641 1.00 0.00 C ATOM 210 O HIS A 14 -0.610 -9.308 -4.057 1.00 0.00 O ATOM 211 CB HIS A 14 -3.234 -7.216 -3.941 1.00 0.00 C ATOM 212 CG HIS A 14 -2.855 -5.755 -4.134 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.969 -5.333 -5.116 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.191 -4.625 -3.431 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.801 -4.006 -4.964 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.525 -3.528 -3.957 1.00 0.00 N ATOM 0 H HIS A 14 -2.801 -6.280 -1.704 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.628 -8.921 -2.675 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.226 -7.725 -4.905 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.251 -7.281 -3.555 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.872 -4.595 -2.593 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.156 -3.403 -5.585 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.579 -2.560 -3.639 1.00 0.00 H new ATOM 224 N LEU A 15 -0.095 -7.161 -3.748 1.00 0.00 N ATOM 225 CA LEU A 15 1.286 -7.164 -4.391 1.00 0.00 C ATOM 226 C LEU A 15 1.965 -8.560 -4.418 1.00 0.00 C ATOM 227 O LEU A 15 2.034 -9.175 -5.470 1.00 0.00 O ATOM 228 CB LEU A 15 2.162 -6.173 -3.568 1.00 0.00 C ATOM 229 CG LEU A 15 1.409 -4.879 -3.195 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.731 -5.052 -1.834 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.393 -3.712 -3.112 1.00 0.00 C ATOM 0 H LEU A 15 -0.359 -6.242 -3.393 1.00 0.00 H new ATOM 0 HA LEU A 15 1.182 -6.872 -5.436 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.502 -6.666 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.052 -5.917 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 15 0.659 -4.674 -3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.200 -4.137 -1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.024 -5.880 -1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.485 -5.262 -1.076 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.856 -2.801 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.144 -3.923 -2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.881 -3.579 -4.077 1.00 0.00 H new ATOM 243 N ASN A 16 2.470 -9.054 -3.283 1.00 0.00 N ATOM 244 CA ASN A 16 3.158 -10.399 -3.252 1.00 0.00 C ATOM 245 C ASN A 16 3.424 -10.851 -1.793 1.00 0.00 C ATOM 246 O ASN A 16 2.737 -11.718 -1.283 1.00 0.00 O ATOM 247 CB ASN A 16 4.468 -10.195 -4.048 1.00 0.00 C ATOM 248 CG ASN A 16 5.320 -11.466 -4.011 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.023 -12.435 -4.683 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.374 -11.499 -3.249 1.00 0.00 N ATOM 0 H ASN A 16 2.430 -8.576 -2.383 1.00 0.00 H new ATOM 0 HA ASN A 16 2.549 -11.189 -3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.236 -9.935 -5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.030 -9.361 -3.628 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.952 -12.338 -3.215 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.622 -10.685 -2.686 1.00 0.00 H new ATOM 257 N SER A 17 4.415 -10.269 -1.140 1.00 0.00 N ATOM 258 CA SER A 17 4.771 -10.628 0.282 1.00 0.00 C ATOM 259 C SER A 17 5.655 -9.504 0.842 1.00 0.00 C ATOM 260 O SER A 17 5.268 -8.808 1.765 1.00 0.00 O ATOM 261 CB SER A 17 5.539 -11.961 0.210 1.00 0.00 C ATOM 262 OG SER A 17 4.649 -13.034 0.491 1.00 0.00 O ATOM 0 H SER A 17 5.006 -9.542 -1.545 1.00 0.00 H new ATOM 0 HA SER A 17 3.901 -10.736 0.930 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.978 -12.088 -0.780 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.361 -11.959 0.926 1.00 0.00 H new ATOM 0 HG SER A 17 3.809 -12.898 0.004 1.00 0.00 H new ATOM 268 N MET A 18 6.813 -9.292 0.234 1.00 0.00 N ATOM 269 CA MET A 18 7.715 -8.174 0.649 1.00 0.00 C ATOM 270 C MET A 18 7.314 -6.877 -0.095 1.00 0.00 C ATOM 271 O MET A 18 7.668 -5.794 0.336 1.00 0.00 O ATOM 272 CB MET A 18 9.131 -8.612 0.242 1.00 0.00 C ATOM 273 CG MET A 18 10.136 -8.155 1.302 1.00 0.00 C ATOM 274 SD MET A 18 11.136 -6.788 0.649 1.00 0.00 S ATOM 275 CE MET A 18 10.482 -5.469 1.706 1.00 0.00 C ATOM 0 H MET A 18 7.166 -9.857 -0.538 1.00 0.00 H new ATOM 0 HA MET A 18 7.653 -7.970 1.718 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.170 -9.696 0.133 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.390 -8.185 -0.727 1.00 0.00 H new ATOM 0 HG2 MET A 18 9.610 -7.836 2.202 1.00 0.00 H new ATOM 0 HG3 MET A 18 10.781 -8.986 1.588 1.00 0.00 H new ATOM 0 HE1 MET A 18 11.283 -4.774 1.958 1.00 0.00 H new ATOM 0 HE2 MET A 18 9.692 -4.936 1.176 1.00 0.00 H new ATOM 0 HE3 MET A 18 10.077 -5.903 2.620 1.00 0.00 H new ATOM 285 N GLU A 19 6.565 -6.980 -1.203 1.00 0.00 N ATOM 286 CA GLU A 19 6.131 -5.754 -1.964 1.00 0.00 C ATOM 287 C GLU A 19 5.273 -4.853 -1.065 1.00 0.00 C ATOM 288 O GLU A 19 5.526 -3.675 -0.978 1.00 0.00 O ATOM 289 CB GLU A 19 5.316 -6.261 -3.158 1.00 0.00 C ATOM 290 CG GLU A 19 6.233 -6.947 -4.182 1.00 0.00 C ATOM 291 CD GLU A 19 5.619 -6.824 -5.582 1.00 0.00 C ATOM 292 OE1 GLU A 19 4.718 -7.591 -5.887 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.058 -5.962 -6.326 1.00 0.00 O ATOM 0 H GLU A 19 6.244 -7.863 -1.599 1.00 0.00 H new ATOM 0 HA GLU A 19 6.984 -5.162 -2.295 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.555 -6.962 -2.815 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.793 -5.429 -3.629 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.222 -6.488 -4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.365 -7.997 -3.922 1.00 0.00 H new ATOM 300 N ARG A 20 4.287 -5.406 -0.372 1.00 0.00 N ATOM 301 CA ARG A 20 3.438 -4.565 0.565 1.00 0.00 C ATOM 302 C ARG A 20 4.294 -4.019 1.729 1.00 0.00 C ATOM 303 O ARG A 20 4.044 -2.926 2.207 1.00 0.00 O ATOM 304 CB ARG A 20 2.290 -5.449 1.115 1.00 0.00 C ATOM 305 CG ARG A 20 2.791 -6.811 1.626 1.00 0.00 C ATOM 306 CD ARG A 20 2.348 -7.909 0.650 1.00 0.00 C ATOM 307 NE ARG A 20 1.289 -8.678 1.375 1.00 0.00 N ATOM 308 CZ ARG A 20 1.329 -9.987 1.410 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.021 -10.595 2.350 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.673 -10.685 0.510 1.00 0.00 N ATOM 0 H ARG A 20 4.034 -6.393 -0.413 1.00 0.00 H new ATOM 0 HA ARG A 20 3.027 -3.714 0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.787 -4.923 1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.550 -5.608 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.877 -6.803 1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.392 -7.009 2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.960 -7.481 -0.274 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.184 -8.553 0.376 1.00 0.00 H new ATOM 0 HE ARG A 20 0.532 -8.181 1.844 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.524 -10.047 3.048 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.054 -11.614 2.380 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.135 -10.207 -0.213 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.702 -11.704 0.534 1.00 0.00 H new ATOM 324 N VAL A 21 5.310 -4.768 2.170 1.00 0.00 N ATOM 325 CA VAL A 21 6.203 -4.294 3.293 1.00 0.00 C ATOM 326 C VAL A 21 6.914 -2.991 2.876 1.00 0.00 C ATOM 327 O VAL A 21 6.914 -2.033 3.623 1.00 0.00 O ATOM 328 CB VAL A 21 7.223 -5.432 3.555 1.00 0.00 C ATOM 329 CG1 VAL A 21 8.282 -4.973 4.569 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.498 -6.664 4.118 1.00 0.00 C ATOM 0 H VAL A 21 5.551 -5.685 1.794 1.00 0.00 H new ATOM 0 HA VAL A 21 5.637 -4.077 4.199 1.00 0.00 H new ATOM 0 HB VAL A 21 7.707 -5.686 2.612 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.992 -5.781 4.744 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.810 -4.105 4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.796 -4.707 5.508 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.220 -7.460 4.300 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.006 -6.400 5.054 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.753 -7.007 3.400 1.00 0.00 H new ATOM 340 N GLU A 22 7.491 -2.944 1.683 1.00 0.00 N ATOM 341 CA GLU A 22 8.172 -1.680 1.219 1.00 0.00 C ATOM 342 C GLU A 22 7.132 -0.659 0.702 1.00 0.00 C ATOM 343 O GLU A 22 7.309 0.528 0.869 1.00 0.00 O ATOM 344 CB GLU A 22 9.187 -2.090 0.122 1.00 0.00 C ATOM 345 CG GLU A 22 8.480 -2.626 -1.137 1.00 0.00 C ATOM 346 CD GLU A 22 9.444 -3.499 -1.948 1.00 0.00 C ATOM 347 OE1 GLU A 22 10.135 -2.956 -2.795 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.469 -4.697 -1.714 1.00 0.00 O ATOM 0 H GLU A 22 7.518 -3.719 1.020 1.00 0.00 H new ATOM 0 HA GLU A 22 8.695 -1.187 2.038 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.802 -1.230 -0.144 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.859 -2.853 0.515 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.603 -3.207 -0.852 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.128 -1.795 -1.748 1.00 0.00 H new ATOM 355 N TRP A 23 6.046 -1.114 0.095 1.00 0.00 N ATOM 356 CA TRP A 23 4.988 -0.202 -0.424 1.00 0.00 C ATOM 357 C TRP A 23 4.336 0.626 0.701 1.00 0.00 C ATOM 358 O TRP A 23 3.986 1.767 0.474 1.00 0.00 O ATOM 359 CB TRP A 23 4.013 -1.172 -1.096 1.00 0.00 C ATOM 360 CG TRP A 23 2.979 -0.451 -1.849 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.017 -0.191 -3.156 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.754 0.077 -1.345 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.854 0.486 -3.503 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.037 0.672 -2.397 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.223 0.084 -0.068 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.206 1.267 -2.175 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.022 0.676 0.176 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.741 1.268 -0.879 1.00 0.00 C ATOM 0 H TRP A 23 5.857 -2.104 -0.059 1.00 0.00 H new ATOM 0 HA TRP A 23 5.363 0.558 -1.109 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.560 -1.834 -1.767 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.543 -1.801 -0.340 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.816 -0.461 -3.831 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.631 0.804 -4.446 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.771 -0.369 0.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.749 1.721 -2.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.431 0.678 1.175 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.703 1.722 -0.691 1.00 0.00 H new ATOM 379 N LEU A 24 4.195 0.089 1.904 1.00 0.00 N ATOM 380 CA LEU A 24 3.584 0.899 3.022 1.00 0.00 C ATOM 381 C LEU A 24 4.542 2.027 3.510 1.00 0.00 C ATOM 382 O LEU A 24 4.114 2.904 4.243 1.00 0.00 O ATOM 383 CB LEU A 24 3.248 -0.100 4.161 1.00 0.00 C ATOM 384 CG LEU A 24 4.518 -0.579 4.899 1.00 0.00 C ATOM 385 CD1 LEU A 24 4.776 0.295 6.135 1.00 0.00 C ATOM 386 CD2 LEU A 24 4.330 -2.034 5.349 1.00 0.00 C ATOM 0 H LEU A 24 4.472 -0.860 2.155 1.00 0.00 H new ATOM 0 HA LEU A 24 2.685 1.410 2.679 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.572 0.374 4.872 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.723 -0.960 3.746 1.00 0.00 H new ATOM 0 HG LEU A 24 5.368 -0.504 4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.674 -0.053 6.646 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.913 1.331 5.826 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.924 0.228 6.812 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.226 -2.372 5.870 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.474 -2.100 6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.157 -2.665 4.477 1.00 0.00 H new ATOM 398 N ARG A 25 5.820 2.016 3.112 1.00 0.00 N ATOM 399 CA ARG A 25 6.775 3.093 3.567 1.00 0.00 C ATOM 400 C ARG A 25 7.232 4.010 2.416 1.00 0.00 C ATOM 401 O ARG A 25 7.180 5.222 2.557 1.00 0.00 O ATOM 402 CB ARG A 25 8.010 2.419 4.224 1.00 0.00 C ATOM 403 CG ARG A 25 8.481 1.148 3.497 1.00 0.00 C ATOM 404 CD ARG A 25 9.688 0.552 4.242 1.00 0.00 C ATOM 405 NE ARG A 25 9.351 -0.889 4.454 1.00 0.00 N ATOM 406 CZ ARG A 25 10.275 -1.818 4.333 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.907 -1.982 3.188 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.563 -2.587 5.361 1.00 0.00 N ATOM 0 H ARG A 25 6.228 1.311 2.498 1.00 0.00 H new ATOM 0 HA ARG A 25 6.249 3.725 4.283 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.831 3.135 4.253 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.769 2.168 5.257 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.671 0.420 3.452 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.754 1.384 2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.602 0.660 3.659 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.854 1.061 5.192 1.00 0.00 H new ATOM 0 HE ARG A 25 8.396 -1.154 4.695 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.681 -1.387 2.391 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.623 -2.704 3.099 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.071 -2.461 6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.278 -3.309 5.273 1.00 0.00 H new ATOM 422 N LYS A 26 7.703 3.463 1.299 1.00 0.00 N ATOM 423 CA LYS A 26 8.193 4.357 0.175 1.00 0.00 C ATOM 424 C LYS A 26 7.070 4.899 -0.741 1.00 0.00 C ATOM 425 O LYS A 26 7.357 5.684 -1.627 1.00 0.00 O ATOM 426 CB LYS A 26 9.310 3.603 -0.615 1.00 0.00 C ATOM 427 CG LYS A 26 8.901 2.199 -1.095 1.00 0.00 C ATOM 428 CD LYS A 26 7.535 2.253 -1.765 1.00 0.00 C ATOM 429 CE LYS A 26 7.327 1.019 -2.651 1.00 0.00 C ATOM 430 NZ LYS A 26 6.099 1.304 -3.457 1.00 0.00 N ATOM 0 H LYS A 26 7.768 2.461 1.121 1.00 0.00 H new ATOM 0 HA LYS A 26 8.610 5.259 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.596 4.202 -1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.193 3.516 0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.643 1.815 -1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.873 1.511 -0.250 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.753 2.301 -1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.453 3.159 -2.366 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.189 0.850 -3.296 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.200 0.120 -2.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.360 0.611 -3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.756 2.262 -3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.325 1.238 -4.470 1.00 0.00 H new ATOM 444 N LYS A 27 5.806 4.517 -0.538 1.00 0.00 N ATOM 445 CA LYS A 27 4.693 5.053 -1.400 1.00 0.00 C ATOM 446 C LYS A 27 4.646 6.580 -1.331 1.00 0.00 C ATOM 447 O LYS A 27 4.714 7.249 -2.349 1.00 0.00 O ATOM 448 CB LYS A 27 3.393 4.480 -0.822 1.00 0.00 C ATOM 449 CG LYS A 27 2.819 3.496 -1.822 1.00 0.00 C ATOM 450 CD LYS A 27 1.550 4.066 -2.487 1.00 0.00 C ATOM 451 CE LYS A 27 1.852 5.402 -3.201 1.00 0.00 C ATOM 452 NZ LYS A 27 2.595 5.052 -4.454 1.00 0.00 N ATOM 0 H LYS A 27 5.511 3.861 0.185 1.00 0.00 H new ATOM 0 HA LYS A 27 4.839 4.771 -2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.587 3.985 0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.680 5.281 -0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.564 3.270 -2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.582 2.558 -1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.157 3.346 -3.205 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.777 4.219 -1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.930 5.936 -3.432 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.449 6.056 -2.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.488 5.584 -4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.799 4.032 -4.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.015 5.296 -5.282 1.00 0.00 H new