USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 282 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 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS :FLIP no HE2:sc= -0.472 F(o=-1.1,f=-0.47) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.459 F(o=-3.8!,f=-0.46) USER MOD Single : A 28 SER OG : rot 180:sc= 0.115 USER MOD Single : A 31 LYS NZ :NH3+ 146:sc= -0.0978 (180deg=-0.687) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0136 USER MOD Single : A 46 LYS NZ :NH3+ 161:sc= -0.197 (180deg=-1.72!) USER MOD Single : A 47 HIS : no HD1:sc= -0.0834 X(o=-0.083,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.126 3.921 -4.034 1.00 3.79 N ATOM 181 CA SER A 13 3.823 2.604 -4.028 1.00 3.17 C ATOM 182 C SER A 13 3.524 1.842 -5.352 1.00 2.58 C ATOM 183 O SER A 13 2.416 1.385 -5.547 1.00 2.06 O ATOM 184 CB SER A 13 3.288 1.781 -2.855 1.00 3.26 C ATOM 185 OG SER A 13 4.457 1.337 -2.181 1.00 2.94 O ATOM 0 HA SER A 13 4.898 2.757 -3.935 1.00 3.17 H new ATOM 0 HB2 SER A 13 2.656 2.382 -2.202 1.00 3.26 H new ATOM 0 HB3 SER A 13 2.684 0.942 -3.200 1.00 3.26 H new ATOM 0 HG SER A 13 4.202 0.796 -1.405 1.00 2.94 H new ATOM 191 N PRO A 14 4.509 1.715 -6.252 1.00 2.75 N ATOM 192 CA PRO A 14 4.277 1.009 -7.522 1.00 2.25 C ATOM 193 C PRO A 14 3.882 -0.450 -7.264 1.00 1.41 C ATOM 194 O PRO A 14 3.658 -1.209 -8.185 1.00 0.97 O ATOM 195 CB PRO A 14 5.607 1.084 -8.283 1.00 2.65 C ATOM 196 CG PRO A 14 6.596 1.914 -7.411 1.00 3.56 C ATOM 197 CD PRO A 14 5.879 2.245 -6.089 1.00 3.49 C ATOM 0 HA PRO A 14 3.463 1.458 -8.090 1.00 2.25 H new ATOM 0 HB2 PRO A 14 6.002 0.085 -8.465 1.00 2.65 H new ATOM 0 HB3 PRO A 14 5.466 1.554 -9.256 1.00 2.65 H new ATOM 0 HG2 PRO A 14 7.508 1.348 -7.222 1.00 3.56 H new ATOM 0 HG3 PRO A 14 6.889 2.828 -7.928 1.00 3.56 H new ATOM 0 HD2 PRO A 14 6.383 1.782 -5.240 1.00 3.49 H new ATOM 0 HD3 PRO A 14 5.867 3.319 -5.905 1.00 3.49 H new ATOM 205 N ALA A 15 3.807 -0.808 -6.010 1.00 1.68 N ATOM 206 CA ALA A 15 3.419 -2.205 -5.667 1.00 1.34 C ATOM 207 C ALA A 15 1.920 -2.269 -5.350 1.00 0.74 C ATOM 208 O ALA A 15 1.330 -3.330 -5.332 1.00 0.74 O ATOM 209 CB ALA A 15 4.218 -2.658 -4.445 1.00 2.21 C ATOM 0 H ALA A 15 3.996 -0.198 -5.215 1.00 1.68 H new ATOM 0 HA ALA A 15 3.631 -2.859 -6.513 1.00 1.34 H new ATOM 0 HB1 ALA A 15 3.940 -3.680 -4.187 1.00 2.21 H new ATOM 0 HB2 ALA A 15 5.283 -2.618 -4.672 1.00 2.21 H new ATOM 0 HB3 ALA A 15 4.001 -2.000 -3.604 1.00 2.21 H new ATOM 215 N ILE A 16 1.341 -1.123 -5.107 1.00 0.76 N ATOM 216 CA ILE A 16 -0.118 -1.089 -4.790 1.00 0.53 C ATOM 217 C ILE A 16 -0.935 -1.513 -6.016 1.00 0.58 C ATOM 218 O ILE A 16 -2.075 -1.914 -5.898 1.00 0.91 O ATOM 219 CB ILE A 16 -0.508 0.335 -4.383 1.00 1.18 C ATOM 220 CG1 ILE A 16 -1.830 0.294 -3.608 1.00 1.26 C ATOM 221 CG2 ILE A 16 -0.684 1.190 -5.640 1.00 1.67 C ATOM 222 CD1 ILE A 16 -2.187 1.710 -3.150 1.00 1.81 C ATOM 0 H ILE A 16 1.809 -0.217 -5.114 1.00 0.76 H new ATOM 0 HA ILE A 16 -0.325 -1.780 -3.973 1.00 0.53 H new ATOM 0 HB ILE A 16 0.272 0.765 -3.755 1.00 1.18 H new ATOM 0 HG12 ILE A 16 -2.623 -0.108 -4.238 1.00 1.26 H new ATOM 0 HG13 ILE A 16 -1.741 -0.368 -2.747 1.00 1.26 H new ATOM 0 HG21 ILE A 16 -0.962 2.204 -5.354 1.00 1.67 H new ATOM 0 HG22 ILE A 16 0.252 1.214 -6.198 1.00 1.67 H new ATOM 0 HG23 ILE A 16 -1.468 0.762 -6.265 1.00 1.67 H new ATOM 0 HD11 ILE A 16 -3.127 1.688 -2.598 1.00 1.81 H new ATOM 0 HD12 ILE A 16 -1.396 2.094 -2.505 1.00 1.81 H new ATOM 0 HD13 ILE A 16 -2.293 2.358 -4.020 1.00 1.81 H new ATOM 234 N ARG A 17 -0.331 -1.414 -7.168 1.00 0.52 N ATOM 235 CA ARG A 17 -1.055 -1.802 -8.414 1.00 0.87 C ATOM 236 C ARG A 17 -1.257 -3.321 -8.464 1.00 0.93 C ATOM 237 O ARG A 17 -2.299 -3.798 -8.867 1.00 1.27 O ATOM 238 CB ARG A 17 -0.238 -1.356 -9.623 1.00 1.00 C ATOM 239 CG ARG A 17 -0.039 0.159 -9.564 1.00 1.10 C ATOM 240 CD ARG A 17 -0.733 0.805 -10.764 1.00 1.84 C ATOM 241 NE ARG A 17 -0.028 0.390 -12.010 1.00 2.76 N ATOM 242 CZ ARG A 17 0.548 1.295 -12.752 1.00 2.71 C ATOM 243 NH1 ARG A 17 1.148 2.298 -12.171 1.00 1.92 N ATOM 244 NH2 ARG A 17 0.505 1.168 -14.050 1.00 3.69 N ATOM 0 H ARG A 17 0.625 -1.084 -7.302 1.00 0.52 H new ATOM 0 HA ARG A 17 -2.032 -1.320 -8.425 1.00 0.87 H new ATOM 0 HB2 ARG A 17 0.728 -1.862 -9.631 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -0.750 -1.632 -10.545 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -0.449 0.556 -8.635 1.00 1.10 H new ATOM 0 HG3 ARG A 17 1.024 0.399 -9.571 1.00 1.10 H new ATOM 0 HD2 ARG A 17 -1.779 0.501 -10.803 1.00 1.84 H new ATOM 0 HD3 ARG A 17 -0.720 1.891 -10.667 1.00 1.84 H new ATOM 0 HE ARG A 17 0.004 -0.593 -12.280 1.00 2.76 H new ATOM 0 HH11 ARG A 17 1.161 2.364 -11.153 1.00 1.92 H new ATOM 0 HH12 ARG A 17 1.604 3.015 -12.735 1.00 1.92 H new ATOM 0 HH21 ARG A 17 0.026 0.371 -14.469 1.00 3.69 H new ATOM 0 HH22 ARG A 17 0.950 1.866 -14.646 1.00 3.69 H new ATOM 258 N ARG A 18 -0.253 -4.049 -8.055 1.00 0.84 N ATOM 259 CA ARG A 18 -0.372 -5.536 -8.077 1.00 1.26 C ATOM 260 C ARG A 18 -1.223 -6.021 -6.899 1.00 1.12 C ATOM 261 O ARG A 18 -1.371 -7.208 -6.684 1.00 1.54 O ATOM 262 CB ARG A 18 1.023 -6.153 -7.986 1.00 1.56 C ATOM 263 CG ARG A 18 1.649 -6.189 -9.381 1.00 1.77 C ATOM 264 CD ARG A 18 1.288 -7.512 -10.059 1.00 2.24 C ATOM 265 NE ARG A 18 1.851 -7.519 -11.439 1.00 1.86 N ATOM 266 CZ ARG A 18 1.098 -7.893 -12.437 1.00 2.32 C ATOM 267 NH1 ARG A 18 0.170 -7.083 -12.865 1.00 2.78 N ATOM 268 NH2 ARG A 18 1.297 -9.067 -12.972 1.00 3.14 N ATOM 0 H ARG A 18 0.635 -3.684 -7.710 1.00 0.84 H new ATOM 0 HA ARG A 18 -0.854 -5.841 -9.006 1.00 1.26 H new ATOM 0 HB2 ARG A 18 1.648 -5.571 -7.309 1.00 1.56 H new ATOM 0 HB3 ARG A 18 0.962 -7.161 -7.576 1.00 1.56 H new ATOM 0 HG2 ARG A 18 1.288 -5.351 -9.977 1.00 1.77 H new ATOM 0 HG3 ARG A 18 2.732 -6.086 -9.310 1.00 1.77 H new ATOM 0 HD2 ARG A 18 1.686 -8.350 -9.486 1.00 2.24 H new ATOM 0 HD3 ARG A 18 0.205 -7.634 -10.093 1.00 2.24 H new ATOM 0 HE ARG A 18 2.817 -7.234 -11.602 1.00 1.86 H new ATOM 0 HH11 ARG A 18 0.042 -6.174 -12.421 1.00 2.78 H new ATOM 0 HH12 ARG A 18 -0.428 -7.359 -13.644 1.00 2.78 H new ATOM 0 HH21 ARG A 18 2.031 -9.675 -12.609 1.00 3.14 H new ATOM 0 HH22 ARG A 18 0.718 -9.376 -13.753 1.00 3.14 H new ATOM 282 N LEU A 19 -1.764 -5.092 -6.161 1.00 0.58 N ATOM 283 CA LEU A 19 -2.608 -5.483 -4.993 1.00 0.48 C ATOM 284 C LEU A 19 -4.078 -5.583 -5.414 1.00 0.38 C ATOM 285 O LEU A 19 -4.746 -6.556 -5.123 1.00 0.38 O ATOM 286 CB LEU A 19 -2.462 -4.431 -3.895 1.00 0.37 C ATOM 287 CG LEU A 19 -2.918 -5.032 -2.563 1.00 0.49 C ATOM 288 CD1 LEU A 19 -1.712 -5.644 -1.847 1.00 0.68 C ATOM 289 CD2 LEU A 19 -3.513 -3.925 -1.690 1.00 0.51 C ATOM 0 H LEU A 19 -1.661 -4.088 -6.312 1.00 0.58 H new ATOM 0 HA LEU A 19 -2.281 -6.454 -4.622 1.00 0.48 H new ATOM 0 HB2 LEU A 19 -1.425 -4.103 -3.824 1.00 0.37 H new ATOM 0 HB3 LEU A 19 -3.059 -3.551 -4.135 1.00 0.37 H new ATOM 0 HG LEU A 19 -3.668 -5.802 -2.744 1.00 0.49 H new ATOM 0 HD11 LEU A 19 -2.032 -6.073 -0.898 1.00 0.68 H new ATOM 0 HD12 LEU A 19 -1.277 -6.425 -2.470 1.00 0.68 H new ATOM 0 HD13 LEU A 19 -0.967 -4.870 -1.662 1.00 0.68 H new ATOM 0 HD21 LEU A 19 -3.840 -4.347 -0.740 1.00 0.51 H new ATOM 0 HD22 LEU A 19 -2.758 -3.160 -1.507 1.00 0.51 H new ATOM 0 HD23 LEU A 19 -4.366 -3.478 -2.201 1.00 0.51 H new ATOM 301 N LEU A 20 -4.552 -4.572 -6.091 1.00 0.32 N ATOM 302 CA LEU A 20 -5.975 -4.591 -6.538 1.00 0.31 C ATOM 303 C LEU A 20 -6.163 -5.612 -7.665 1.00 0.34 C ATOM 304 O LEU A 20 -7.274 -5.922 -8.046 1.00 0.43 O ATOM 305 CB LEU A 20 -6.359 -3.201 -7.040 1.00 0.29 C ATOM 306 CG LEU A 20 -6.378 -2.228 -5.860 1.00 0.31 C ATOM 307 CD1 LEU A 20 -5.901 -0.853 -6.333 1.00 0.33 C ATOM 308 CD2 LEU A 20 -7.808 -2.109 -5.329 1.00 0.29 C ATOM 0 H LEU A 20 -4.021 -3.741 -6.352 1.00 0.32 H new ATOM 0 HA LEU A 20 -6.611 -4.873 -5.699 1.00 0.31 H new ATOM 0 HB2 LEU A 20 -5.647 -2.864 -7.793 1.00 0.29 H new ATOM 0 HB3 LEU A 20 -7.338 -3.231 -7.518 1.00 0.29 H new ATOM 0 HG LEU A 20 -5.721 -2.594 -5.071 1.00 0.31 H new ATOM 0 HD11 LEU A 20 -5.913 -0.156 -5.495 1.00 0.33 H new ATOM 0 HD12 LEU A 20 -4.886 -0.934 -6.723 1.00 0.33 H new ATOM 0 HD13 LEU A 20 -6.564 -0.488 -7.118 1.00 0.33 H new ATOM 0 HD21 LEU A 20 -7.827 -1.416 -4.488 1.00 0.29 H new ATOM 0 HD22 LEU A 20 -8.460 -1.738 -6.120 1.00 0.29 H new ATOM 0 HD23 LEU A 20 -8.157 -3.088 -5.001 1.00 0.29 H new ATOM 320 N ALA A 21 -5.070 -6.113 -8.173 1.00 0.72 N ATOM 321 CA ALA A 21 -5.168 -7.114 -9.276 1.00 0.80 C ATOM 322 C ALA A 21 -5.129 -8.536 -8.706 1.00 0.72 C ATOM 323 O ALA A 21 -5.493 -9.485 -9.371 1.00 0.72 O ATOM 324 CB ALA A 21 -3.994 -6.918 -10.235 1.00 1.09 C ATOM 0 H ALA A 21 -4.123 -5.877 -7.877 1.00 0.72 H new ATOM 0 HA ALA A 21 -6.110 -6.972 -9.806 1.00 0.80 H new ATOM 0 HB1 ALA A 21 -4.059 -7.646 -11.044 1.00 1.09 H new ATOM 0 HB2 ALA A 21 -4.028 -5.911 -10.650 1.00 1.09 H new ATOM 0 HB3 ALA A 21 -3.057 -7.057 -9.696 1.00 1.09 H new ATOM 330 N GLU A 22 -4.687 -8.651 -7.483 1.00 0.77 N ATOM 331 CA GLU A 22 -4.618 -10.003 -6.853 1.00 0.83 C ATOM 332 C GLU A 22 -5.911 -10.293 -6.083 1.00 0.71 C ATOM 333 O GLU A 22 -6.140 -11.408 -5.654 1.00 1.07 O ATOM 334 CB GLU A 22 -3.431 -10.049 -5.893 1.00 0.96 C ATOM 335 CG GLU A 22 -3.368 -11.429 -5.237 1.00 1.29 C ATOM 336 CD GLU A 22 -1.971 -11.648 -4.652 1.00 1.55 C ATOM 337 OE1 GLU A 22 -1.591 -10.824 -3.837 1.00 2.15 O ATOM 338 OE2 GLU A 22 -1.363 -12.627 -5.054 1.00 1.94 O ATOM 0 H GLU A 22 -4.374 -7.877 -6.897 1.00 0.77 H new ATOM 0 HA GLU A 22 -4.494 -10.756 -7.631 1.00 0.83 H new ATOM 0 HB2 GLU A 22 -2.505 -9.846 -6.431 1.00 0.96 H new ATOM 0 HB3 GLU A 22 -3.533 -9.276 -5.132 1.00 0.96 H new ATOM 0 HG2 GLU A 22 -4.120 -11.505 -4.451 1.00 1.29 H new ATOM 0 HG3 GLU A 22 -3.593 -12.203 -5.970 1.00 1.29 H new ATOM 345 N HIS A 23 -6.724 -9.278 -5.926 1.00 0.40 N ATOM 346 CA HIS A 23 -8.014 -9.460 -5.189 1.00 0.43 C ATOM 347 C HIS A 23 -9.189 -9.030 -6.073 1.00 0.37 C ATOM 348 O HIS A 23 -10.327 -9.358 -5.802 1.00 0.49 O ATOM 349 CB HIS A 23 -7.991 -8.602 -3.925 1.00 0.51 C ATOM 350 CG HIS A 23 -6.648 -8.784 -3.214 1.00 0.54 C ATOM 351 ND1 HIS A 23 -5.707 -7.840 -2.846 1.00 0.64 N flip ATOM 352 CD2 HIS A 23 -6.177 -9.884 -2.840 1.00 0.53 C flip ATOM 353 CE1 HIS A 23 -4.666 -8.460 -2.237 1.00 0.69 C flip ATOM 354 NE2 HIS A 23 -5.046 -9.735 -2.279 1.00 0.60 N flip ATOM 0 H HIS A 23 -6.552 -8.335 -6.274 1.00 0.40 H new ATOM 0 HA HIS A 23 -8.134 -10.511 -4.925 1.00 0.43 H new ATOM 0 HB2 HIS A 23 -8.141 -7.553 -4.181 1.00 0.51 H new ATOM 0 HB3 HIS A 23 -8.808 -8.888 -3.263 1.00 0.51 H new ATOM 0 HD1 HIS A 23 -5.784 -6.836 -3.007 1.00 0.64 H new ATOM 0 HD2 HIS A 23 -6.669 -10.836 -2.977 1.00 0.53 H new ATOM 0 HE1 HIS A 23 -3.764 -8.031 -1.825 1.00 0.69 H new ATOM 362 N ASN A 24 -8.887 -8.303 -7.114 1.00 0.24 N ATOM 363 CA ASN A 24 -9.973 -7.843 -8.028 1.00 0.33 C ATOM 364 C ASN A 24 -11.037 -7.072 -7.239 1.00 0.47 C ATOM 365 O ASN A 24 -12.115 -7.577 -6.992 1.00 0.47 O ATOM 366 CB ASN A 24 -10.613 -9.059 -8.695 1.00 0.39 C ATOM 367 CG ASN A 24 -11.436 -8.600 -9.901 1.00 1.32 C ATOM 368 OD1 ASN A 24 -11.897 -7.379 -9.927 1.00 1.62 O flip ATOM 369 ND2 ASN A 24 -11.667 -9.349 -10.830 1.00 2.55 N flip ATOM 0 H ASN A 24 -7.944 -8.009 -7.370 1.00 0.24 H new ATOM 0 HA ASN A 24 -9.550 -7.183 -8.786 1.00 0.33 H new ATOM 0 HB2 ASN A 24 -9.842 -9.762 -9.012 1.00 0.39 H new ATOM 0 HB3 ASN A 24 -11.250 -9.585 -7.984 1.00 0.39 H new ATOM 0 HD21 ASN A 24 -11.310 -10.304 -10.816 1.00 2.55 H new ATOM 0 HD22 ASN A 24 -12.218 -9.022 -11.624 1.00 2.55 H new ATOM 376 N LEU A 25 -10.709 -5.865 -6.862 1.00 0.62 N ATOM 377 CA LEU A 25 -11.687 -5.042 -6.089 1.00 0.77 C ATOM 378 C LEU A 25 -11.627 -3.582 -6.550 1.00 0.64 C ATOM 379 O LEU A 25 -10.585 -3.093 -6.938 1.00 0.54 O ATOM 380 CB LEU A 25 -11.343 -5.121 -4.602 1.00 0.82 C ATOM 381 CG LEU A 25 -12.092 -6.298 -3.974 1.00 1.36 C ATOM 382 CD1 LEU A 25 -11.341 -6.764 -2.726 1.00 1.56 C ATOM 383 CD2 LEU A 25 -13.499 -5.846 -3.576 1.00 1.63 C ATOM 0 H LEU A 25 -9.814 -5.415 -7.053 1.00 0.62 H new ATOM 0 HA LEU A 25 -12.693 -5.425 -6.258 1.00 0.77 H new ATOM 0 HB2 LEU A 25 -10.268 -5.247 -4.471 1.00 0.82 H new ATOM 0 HB3 LEU A 25 -11.618 -4.192 -4.103 1.00 0.82 H new ATOM 0 HG LEU A 25 -12.158 -7.116 -4.691 1.00 1.36 H new ATOM 0 HD11 LEU A 25 -11.871 -7.603 -2.275 1.00 1.56 H new ATOM 0 HD12 LEU A 25 -10.334 -7.077 -3.003 1.00 1.56 H new ATOM 0 HD13 LEU A 25 -11.282 -5.944 -2.010 1.00 1.56 H new ATOM 0 HD21 LEU A 25 -14.037 -6.682 -3.128 1.00 1.63 H new ATOM 0 HD22 LEU A 25 -13.429 -5.031 -2.855 1.00 1.63 H new ATOM 0 HD23 LEU A 25 -14.035 -5.503 -4.461 1.00 1.63 H new ATOM 395 N ASP A 26 -12.748 -2.917 -6.496 1.00 0.80 N ATOM 396 CA ASP A 26 -12.774 -1.488 -6.927 1.00 0.89 C ATOM 397 C ASP A 26 -12.593 -0.566 -5.717 1.00 0.65 C ATOM 398 O ASP A 26 -13.197 -0.769 -4.682 1.00 0.48 O ATOM 399 CB ASP A 26 -14.115 -1.193 -7.597 1.00 1.29 C ATOM 400 CG ASP A 26 -14.142 -1.840 -8.983 1.00 1.76 C ATOM 401 OD1 ASP A 26 -13.192 -2.550 -9.267 1.00 2.22 O ATOM 402 OD2 ASP A 26 -15.111 -1.588 -9.679 1.00 2.21 O ATOM 0 H ASP A 26 -13.640 -3.295 -6.176 1.00 0.80 H new ATOM 0 HA ASP A 26 -11.960 -1.310 -7.629 1.00 0.89 H new ATOM 0 HB2 ASP A 26 -14.932 -1.579 -6.987 1.00 1.29 H new ATOM 0 HB3 ASP A 26 -14.262 -0.116 -7.683 1.00 1.29 H new ATOM 407 N ALA A 27 -11.763 0.429 -5.873 1.00 0.72 N ATOM 408 CA ALA A 27 -11.529 1.374 -4.741 1.00 0.53 C ATOM 409 C ALA A 27 -12.745 2.289 -4.557 1.00 0.51 C ATOM 410 O ALA A 27 -12.841 3.009 -3.583 1.00 0.50 O ATOM 411 CB ALA A 27 -10.296 2.221 -5.046 1.00 0.64 C ATOM 0 H ALA A 27 -11.241 0.629 -6.726 1.00 0.72 H new ATOM 0 HA ALA A 27 -11.373 0.806 -3.824 1.00 0.53 H new ATOM 0 HB1 ALA A 27 -10.118 2.914 -4.224 1.00 0.64 H new ATOM 0 HB2 ALA A 27 -9.429 1.571 -5.167 1.00 0.64 H new ATOM 0 HB3 ALA A 27 -10.459 2.783 -5.966 1.00 0.64 H new ATOM 417 N SER A 28 -13.648 2.238 -5.496 1.00 0.51 N ATOM 418 CA SER A 28 -14.863 3.098 -5.394 1.00 0.50 C ATOM 419 C SER A 28 -15.613 2.807 -4.090 1.00 0.41 C ATOM 420 O SER A 28 -16.207 3.689 -3.503 1.00 0.47 O ATOM 421 CB SER A 28 -15.777 2.812 -6.584 1.00 0.53 C ATOM 422 OG SER A 28 -14.888 2.423 -7.620 1.00 1.09 O ATOM 0 H SER A 28 -13.600 1.644 -6.324 1.00 0.51 H new ATOM 0 HA SER A 28 -14.562 4.146 -5.398 1.00 0.50 H new ATOM 0 HB2 SER A 28 -16.493 2.022 -6.356 1.00 0.53 H new ATOM 0 HB3 SER A 28 -16.354 3.693 -6.864 1.00 0.53 H new ATOM 0 HG SER A 28 -15.400 2.217 -8.430 1.00 1.09 H new ATOM 428 N ALA A 29 -15.570 1.573 -3.666 1.00 0.31 N ATOM 429 CA ALA A 29 -16.279 1.208 -2.404 1.00 0.21 C ATOM 430 C ALA A 29 -15.404 1.533 -1.188 1.00 0.13 C ATOM 431 O ALA A 29 -15.901 1.715 -0.094 1.00 0.15 O ATOM 432 CB ALA A 29 -16.592 -0.287 -2.419 1.00 0.20 C ATOM 0 H ALA A 29 -15.081 0.809 -4.132 1.00 0.31 H new ATOM 0 HA ALA A 29 -17.203 1.782 -2.336 1.00 0.21 H new ATOM 0 HB1 ALA A 29 -17.110 -0.560 -1.499 1.00 0.20 H new ATOM 0 HB2 ALA A 29 -17.227 -0.517 -3.275 1.00 0.20 H new ATOM 0 HB3 ALA A 29 -15.663 -0.852 -2.493 1.00 0.20 H new ATOM 438 N ILE A 30 -14.119 1.598 -1.404 1.00 0.17 N ATOM 439 CA ILE A 30 -13.202 1.909 -0.267 1.00 0.13 C ATOM 440 C ILE A 30 -13.033 3.426 -0.126 1.00 0.24 C ATOM 441 O ILE A 30 -12.845 4.126 -1.101 1.00 0.31 O ATOM 442 CB ILE A 30 -11.833 1.262 -0.532 1.00 0.14 C ATOM 443 CG1 ILE A 30 -12.029 -0.219 -0.921 1.00 0.23 C ATOM 444 CG2 ILE A 30 -10.951 1.367 0.729 1.00 0.17 C ATOM 445 CD1 ILE A 30 -12.940 -0.916 0.097 1.00 0.32 C ATOM 0 H ILE A 30 -13.667 1.452 -2.306 1.00 0.17 H new ATOM 0 HA ILE A 30 -13.626 1.514 0.656 1.00 0.13 H new ATOM 0 HB ILE A 30 -11.338 1.784 -1.351 1.00 0.14 H new ATOM 0 HG12 ILE A 30 -12.466 -0.286 -1.917 1.00 0.23 H new ATOM 0 HG13 ILE A 30 -11.063 -0.723 -0.961 1.00 0.23 H new ATOM 0 HG21 ILE A 30 -9.982 0.907 0.535 1.00 0.17 H new ATOM 0 HG22 ILE A 30 -10.809 2.416 0.987 1.00 0.17 H new ATOM 0 HG23 ILE A 30 -11.438 0.852 1.557 1.00 0.17 H new ATOM 0 HD11 ILE A 30 -13.071 -1.960 -0.187 1.00 0.32 H new ATOM 0 HD12 ILE A 30 -12.486 -0.864 1.087 1.00 0.32 H new ATOM 0 HD13 ILE A 30 -13.911 -0.420 0.116 1.00 0.32 H new ATOM 457 N LYS A 31 -13.107 3.899 1.089 1.00 0.33 N ATOM 458 CA LYS A 31 -12.954 5.365 1.315 1.00 0.46 C ATOM 459 C LYS A 31 -11.540 5.816 0.939 1.00 0.11 C ATOM 460 O LYS A 31 -10.588 5.079 1.098 1.00 0.80 O ATOM 461 CB LYS A 31 -13.208 5.671 2.790 1.00 0.98 C ATOM 462 CG LYS A 31 -14.400 6.621 2.907 1.00 1.14 C ATOM 463 CD LYS A 31 -14.690 6.879 4.386 1.00 1.70 C ATOM 464 CE LYS A 31 -14.590 8.380 4.662 1.00 2.96 C ATOM 465 NZ LYS A 31 -15.564 9.132 3.820 1.00 2.80 N ATOM 0 H LYS A 31 -13.265 3.340 1.927 1.00 0.33 H new ATOM 0 HA LYS A 31 -13.671 5.900 0.692 1.00 0.46 H new ATOM 0 HB2 LYS A 31 -13.407 4.749 3.336 1.00 0.98 H new ATOM 0 HB3 LYS A 31 -12.323 6.122 3.238 1.00 0.98 H new ATOM 0 HG2 LYS A 31 -14.184 7.560 2.397 1.00 1.14 H new ATOM 0 HG3 LYS A 31 -15.275 6.188 2.422 1.00 1.14 H new ATOM 0 HD2 LYS A 31 -15.685 6.515 4.643 1.00 1.70 H new ATOM 0 HD3 LYS A 31 -13.980 6.334 5.009 1.00 1.70 H new ATOM 0 HE2 LYS A 31 -14.785 8.576 5.716 1.00 2.96 H new ATOM 0 HE3 LYS A 31 -13.578 8.727 4.455 1.00 2.96 H new ATOM 0 HZ1 LYS A 31 -15.913 9.958 4.347 1.00 2.80 H new ATOM 0 HZ2 LYS A 31 -15.096 9.450 2.948 1.00 2.80 H new ATOM 0 HZ3 LYS A 31 -16.364 8.513 3.577 1.00 2.80 H new ATOM 479 N GLY A 32 -11.434 7.019 0.447 1.00 0.52 N ATOM 480 CA GLY A 32 -10.091 7.533 0.058 1.00 0.67 C ATOM 481 C GLY A 32 -10.032 9.054 0.222 1.00 1.27 C ATOM 482 O GLY A 32 -9.525 9.752 -0.634 1.00 1.67 O ATOM 0 H GLY A 32 -12.211 7.663 0.298 1.00 0.52 H new ATOM 0 HA2 GLY A 32 -9.323 7.065 0.674 1.00 0.67 H new ATOM 0 HA3 GLY A 32 -9.878 7.264 -0.977 1.00 0.67 H new ATOM 486 N THR A 33 -10.553 9.534 1.317 1.00 2.01 N ATOM 487 CA THR A 33 -10.534 11.009 1.552 1.00 2.55 C ATOM 488 C THR A 33 -9.148 11.444 2.040 1.00 2.22 C ATOM 489 O THR A 33 -9.021 12.398 2.782 1.00 2.41 O ATOM 490 CB THR A 33 -11.582 11.364 2.609 1.00 3.51 C ATOM 491 OG1 THR A 33 -11.541 10.285 3.539 1.00 3.69 O ATOM 492 CG2 THR A 33 -12.993 11.340 2.028 1.00 4.15 C ATOM 0 H THR A 33 -10.987 8.978 2.053 1.00 2.01 H new ATOM 0 HA THR A 33 -10.761 11.525 0.619 1.00 2.55 H new ATOM 0 HB THR A 33 -11.375 12.352 3.021 1.00 3.51 H new ATOM 0 HG1 THR A 33 -12.192 10.445 4.254 1.00 3.69 H new ATOM 0 HG21 THR A 33 -13.711 11.597 2.806 1.00 4.15 H new ATOM 0 HG22 THR A 33 -13.064 12.063 1.216 1.00 4.15 H new ATOM 0 HG23 THR A 33 -13.212 10.343 1.646 1.00 4.15 H new ATOM 500 N GLY A 34 -8.141 10.733 1.613 1.00 1.82 N ATOM 501 CA GLY A 34 -6.759 11.089 2.042 1.00 1.55 C ATOM 502 C GLY A 34 -6.526 12.595 1.899 1.00 1.51 C ATOM 503 O GLY A 34 -7.354 13.305 1.365 1.00 1.88 O ATOM 0 H GLY A 34 -8.213 9.928 0.991 1.00 1.82 H new ATOM 0 HA2 GLY A 34 -6.604 10.788 3.078 1.00 1.55 H new ATOM 0 HA3 GLY A 34 -6.033 10.544 1.439 1.00 1.55 H new ATOM 507 N VAL A 35 -5.402 13.049 2.381 1.00 1.31 N ATOM 508 CA VAL A 35 -5.097 14.506 2.283 1.00 1.23 C ATOM 509 C VAL A 35 -5.064 14.941 0.814 1.00 0.95 C ATOM 510 O VAL A 35 -4.006 15.088 0.234 1.00 1.24 O ATOM 511 CB VAL A 35 -3.738 14.777 2.926 1.00 1.29 C ATOM 512 CG1 VAL A 35 -3.431 16.274 2.846 1.00 1.18 C ATOM 513 CG2 VAL A 35 -3.783 14.348 4.394 1.00 2.06 C ATOM 0 H VAL A 35 -4.687 12.481 2.835 1.00 1.31 H new ATOM 0 HA VAL A 35 -5.872 15.071 2.801 1.00 1.23 H new ATOM 0 HB VAL A 35 -2.964 14.216 2.402 1.00 1.29 H new ATOM 0 HG11 VAL A 35 -2.462 16.472 3.304 1.00 1.18 H new ATOM 0 HG12 VAL A 35 -3.409 16.586 1.802 1.00 1.18 H new ATOM 0 HG13 VAL A 35 -4.203 16.833 3.375 1.00 1.18 H new ATOM 0 HG21 VAL A 35 -2.816 14.539 4.859 1.00 2.06 H new ATOM 0 HG22 VAL A 35 -4.554 14.915 4.915 1.00 2.06 H new ATOM 0 HG23 VAL A 35 -4.011 13.284 4.455 1.00 2.06 H new ATOM 523 N GLY A 36 -6.229 15.138 0.251 1.00 1.16 N ATOM 524 CA GLY A 36 -6.305 15.560 -1.180 1.00 1.26 C ATOM 525 C GLY A 36 -7.276 14.659 -1.946 1.00 1.38 C ATOM 526 O GLY A 36 -7.703 14.987 -3.036 1.00 1.67 O ATOM 0 H GLY A 36 -7.128 15.025 0.719 1.00 1.16 H new ATOM 0 HA2 GLY A 36 -6.633 16.598 -1.244 1.00 1.26 H new ATOM 0 HA3 GLY A 36 -5.316 15.510 -1.634 1.00 1.26 H new ATOM 530 N GLY A 37 -7.603 13.539 -1.355 1.00 1.15 N ATOM 531 CA GLY A 37 -8.545 12.597 -2.027 1.00 1.25 C ATOM 532 C GLY A 37 -7.775 11.443 -2.673 1.00 1.07 C ATOM 533 O GLY A 37 -8.206 10.883 -3.661 1.00 1.21 O ATOM 0 H GLY A 37 -7.261 13.238 -0.442 1.00 1.15 H new ATOM 0 HA2 GLY A 37 -9.258 12.206 -1.301 1.00 1.25 H new ATOM 0 HA3 GLY A 37 -9.121 13.128 -2.785 1.00 1.25 H new ATOM 537 N ARG A 38 -6.648 11.112 -2.097 1.00 0.78 N ATOM 538 CA ARG A 38 -5.831 9.996 -2.662 1.00 0.59 C ATOM 539 C ARG A 38 -6.056 8.713 -1.855 1.00 0.46 C ATOM 540 O ARG A 38 -6.194 8.751 -0.648 1.00 0.56 O ATOM 541 CB ARG A 38 -4.354 10.383 -2.603 1.00 0.56 C ATOM 542 CG ARG A 38 -3.936 10.557 -1.140 1.00 1.57 C ATOM 543 CD ARG A 38 -2.602 11.308 -1.084 1.00 1.88 C ATOM 544 NE ARG A 38 -1.713 10.641 -0.091 1.00 3.11 N ATOM 545 CZ ARG A 38 -0.419 10.709 -0.245 1.00 3.56 C ATOM 546 NH1 ARG A 38 0.208 11.783 0.152 1.00 4.18 N ATOM 547 NH2 ARG A 38 0.206 9.702 -0.792 1.00 3.78 N ATOM 0 H ARG A 38 -6.261 11.561 -1.267 1.00 0.78 H new ATOM 0 HA ARG A 38 -6.130 9.818 -3.695 1.00 0.59 H new ATOM 0 HB2 ARG A 38 -3.745 9.614 -3.078 1.00 0.56 H new ATOM 0 HB3 ARG A 38 -4.186 11.308 -3.154 1.00 0.56 H new ATOM 0 HG2 ARG A 38 -4.701 11.109 -0.594 1.00 1.57 H new ATOM 0 HG3 ARG A 38 -3.840 9.584 -0.658 1.00 1.57 H new ATOM 0 HD2 ARG A 38 -2.131 11.314 -2.067 1.00 1.88 H new ATOM 0 HD3 ARG A 38 -2.767 12.348 -0.803 1.00 1.88 H new ATOM 0 HE ARG A 38 -2.112 10.137 0.701 1.00 3.11 H new ATOM 0 HH11 ARG A 38 -0.313 12.551 0.574 1.00 4.18 H new ATOM 0 HH12 ARG A 38 1.219 11.854 0.040 1.00 4.18 H new ATOM 0 HH21 ARG A 38 -0.317 8.879 -1.091 1.00 3.78 H new ATOM 0 HH22 ARG A 38 1.217 9.738 -0.920 1.00 3.78 H new ATOM 561 N LEU A 39 -6.089 7.602 -2.540 1.00 0.30 N ATOM 562 CA LEU A 39 -6.306 6.306 -1.829 1.00 0.21 C ATOM 563 C LEU A 39 -5.002 5.837 -1.174 1.00 0.26 C ATOM 564 O LEU A 39 -3.973 5.765 -1.815 1.00 0.28 O ATOM 565 CB LEU A 39 -6.778 5.256 -2.837 1.00 0.07 C ATOM 566 CG LEU A 39 -7.288 4.021 -2.085 1.00 0.35 C ATOM 567 CD1 LEU A 39 -8.783 4.178 -1.803 1.00 0.85 C ATOM 568 CD2 LEU A 39 -7.068 2.778 -2.952 1.00 0.58 C ATOM 0 H LEU A 39 -5.976 7.534 -3.551 1.00 0.30 H new ATOM 0 HA LEU A 39 -7.060 6.443 -1.054 1.00 0.21 H new ATOM 0 HB2 LEU A 39 -7.570 5.667 -3.463 1.00 0.07 H new ATOM 0 HB3 LEU A 39 -5.959 4.979 -3.501 1.00 0.07 H new ATOM 0 HG LEU A 39 -6.747 3.917 -1.144 1.00 0.35 H new ATOM 0 HD11 LEU A 39 -9.147 3.300 -1.268 1.00 0.85 H new ATOM 0 HD12 LEU A 39 -8.947 5.067 -1.195 1.00 0.85 H new ATOM 0 HD13 LEU A 39 -9.322 4.278 -2.745 1.00 0.85 H new ATOM 0 HD21 LEU A 39 -7.429 1.896 -2.422 1.00 0.58 H new ATOM 0 HD22 LEU A 39 -7.614 2.887 -3.889 1.00 0.58 H new ATOM 0 HD23 LEU A 39 -6.005 2.665 -3.162 1.00 0.58 H new ATOM 580 N THR A 40 -5.077 5.529 0.092 1.00 0.42 N ATOM 581 CA THR A 40 -3.855 5.061 0.807 1.00 0.57 C ATOM 582 C THR A 40 -3.821 3.529 0.848 1.00 0.37 C ATOM 583 O THR A 40 -4.760 2.874 0.438 1.00 0.38 O ATOM 584 CB THR A 40 -3.870 5.610 2.236 1.00 0.79 C ATOM 585 OG1 THR A 40 -4.767 4.761 2.942 1.00 0.66 O ATOM 586 CG2 THR A 40 -4.498 7.000 2.296 1.00 1.20 C ATOM 0 H THR A 40 -5.924 5.580 0.659 1.00 0.42 H new ATOM 0 HA THR A 40 -2.971 5.419 0.280 1.00 0.57 H new ATOM 0 HB THR A 40 -2.854 5.654 2.628 1.00 0.79 H new ATOM 0 HG1 THR A 40 -4.828 5.053 3.875 1.00 0.66 H new ATOM 0 HG21 THR A 40 -4.492 7.358 3.326 1.00 1.20 H new ATOM 0 HG22 THR A 40 -3.926 7.685 1.670 1.00 1.20 H new ATOM 0 HG23 THR A 40 -5.525 6.951 1.935 1.00 1.20 H new ATOM 594 N ARG A 41 -2.741 2.992 1.344 1.00 0.31 N ATOM 595 CA ARG A 41 -2.627 1.505 1.419 1.00 0.38 C ATOM 596 C ARG A 41 -3.025 1.011 2.814 1.00 0.47 C ATOM 597 O ARG A 41 -3.000 -0.174 3.082 1.00 0.97 O ATOM 598 CB ARG A 41 -1.182 1.101 1.129 1.00 0.70 C ATOM 599 CG ARG A 41 -1.160 -0.336 0.604 1.00 1.21 C ATOM 600 CD ARG A 41 0.270 -0.876 0.681 1.00 1.47 C ATOM 601 NE ARG A 41 0.477 -1.854 -0.422 1.00 2.69 N ATOM 602 CZ ARG A 41 1.605 -1.849 -1.077 1.00 3.92 C ATOM 603 NH1 ARG A 41 2.682 -1.423 -0.476 1.00 4.03 N ATOM 604 NH2 ARG A 41 1.619 -2.271 -2.313 1.00 5.29 N ATOM 0 H ARG A 41 -1.938 3.511 1.698 1.00 0.31 H new ATOM 0 HA ARG A 41 -3.295 1.056 0.684 1.00 0.38 H new ATOM 0 HB2 ARG A 41 -0.743 1.776 0.395 1.00 0.70 H new ATOM 0 HB3 ARG A 41 -0.580 1.180 2.035 1.00 0.70 H new ATOM 0 HG2 ARG A 41 -1.830 -0.962 1.193 1.00 1.21 H new ATOM 0 HG3 ARG A 41 -1.518 -0.366 -0.425 1.00 1.21 H new ATOM 0 HD2 ARG A 41 0.986 -0.059 0.599 1.00 1.47 H new ATOM 0 HD3 ARG A 41 0.441 -1.354 1.646 1.00 1.47 H new ATOM 0 HE ARG A 41 -0.256 -2.521 -0.663 1.00 2.69 H new ATOM 0 HH11 ARG A 41 2.633 -1.101 0.491 1.00 4.03 H new ATOM 0 HH12 ARG A 41 3.573 -1.412 -0.973 1.00 4.03 H new ATOM 0 HH21 ARG A 41 0.757 -2.597 -2.750 1.00 5.29 H new ATOM 0 HH22 ARG A 41 2.492 -2.274 -2.841 1.00 5.29 H new ATOM 618 N GLU A 42 -3.386 1.933 3.669 1.00 0.17 N ATOM 619 CA GLU A 42 -3.789 1.540 5.056 1.00 0.38 C ATOM 620 C GLU A 42 -5.313 1.608 5.204 1.00 0.41 C ATOM 621 O GLU A 42 -5.825 1.746 6.298 1.00 0.63 O ATOM 622 CB GLU A 42 -3.140 2.498 6.053 1.00 0.63 C ATOM 623 CG GLU A 42 -1.619 2.417 5.909 1.00 1.44 C ATOM 624 CD GLU A 42 -1.016 1.883 7.210 1.00 1.86 C ATOM 625 OE1 GLU A 42 -1.352 0.758 7.541 1.00 2.54 O ATOM 626 OE2 GLU A 42 -0.251 2.630 7.798 1.00 2.34 O ATOM 0 H GLU A 42 -3.420 2.933 3.471 1.00 0.17 H new ATOM 0 HA GLU A 42 -3.461 0.519 5.250 1.00 0.38 H new ATOM 0 HB2 GLU A 42 -3.481 3.517 5.871 1.00 0.63 H new ATOM 0 HB3 GLU A 42 -3.436 2.239 7.070 1.00 0.63 H new ATOM 0 HG2 GLU A 42 -1.355 1.764 5.077 1.00 1.44 H new ATOM 0 HG3 GLU A 42 -1.211 3.402 5.683 1.00 1.44 H new ATOM 633 N ASP A 43 -6.001 1.510 4.094 1.00 0.45 N ATOM 634 CA ASP A 43 -7.498 1.567 4.135 1.00 0.61 C ATOM 635 C ASP A 43 -8.098 0.395 3.349 1.00 0.35 C ATOM 636 O ASP A 43 -9.218 -0.007 3.593 1.00 0.24 O ATOM 637 CB ASP A 43 -7.960 2.884 3.512 1.00 0.85 C ATOM 638 CG ASP A 43 -8.065 3.953 4.602 1.00 1.34 C ATOM 639 OD1 ASP A 43 -7.013 4.361 5.064 1.00 1.67 O ATOM 640 OD2 ASP A 43 -9.193 4.301 4.912 1.00 1.84 O ATOM 0 H ASP A 43 -5.595 1.394 3.165 1.00 0.45 H new ATOM 0 HA ASP A 43 -7.832 1.502 5.171 1.00 0.61 H new ATOM 0 HB2 ASP A 43 -7.256 3.202 2.742 1.00 0.85 H new ATOM 0 HB3 ASP A 43 -8.926 2.750 3.025 1.00 0.85 H new ATOM 645 N VAL A 44 -7.340 -0.129 2.426 1.00 0.32 N ATOM 646 CA VAL A 44 -7.856 -1.270 1.612 1.00 0.14 C ATOM 647 C VAL A 44 -7.519 -2.606 2.287 1.00 0.32 C ATOM 648 O VAL A 44 -7.998 -3.646 1.880 1.00 0.60 O ATOM 649 CB VAL A 44 -7.215 -1.221 0.228 1.00 0.26 C ATOM 650 CG1 VAL A 44 -7.628 -2.462 -0.564 1.00 0.20 C ATOM 651 CG2 VAL A 44 -7.701 0.030 -0.506 1.00 0.51 C ATOM 0 H VAL A 44 -6.394 0.178 2.200 1.00 0.32 H new ATOM 0 HA VAL A 44 -8.940 -1.188 1.526 1.00 0.14 H new ATOM 0 HB VAL A 44 -6.130 -1.193 0.326 1.00 0.26 H new ATOM 0 HG11 VAL A 44 -7.172 -2.431 -1.554 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -7.294 -3.357 -0.039 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -8.713 -2.485 -0.665 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -7.246 0.071 -1.496 1.00 0.51 H new ATOM 0 HG22 VAL A 44 -8.786 -0.005 -0.606 1.00 0.51 H new ATOM 0 HG23 VAL A 44 -7.418 0.917 0.060 1.00 0.51 H new ATOM 661 N GLU A 45 -6.703 -2.549 3.302 1.00 0.47 N ATOM 662 CA GLU A 45 -6.328 -3.805 4.011 1.00 0.67 C ATOM 663 C GLU A 45 -7.441 -4.217 4.978 1.00 0.67 C ATOM 664 O GLU A 45 -7.933 -5.327 4.927 1.00 0.87 O ATOM 665 CB GLU A 45 -5.033 -3.578 4.791 1.00 0.87 C ATOM 666 CG GLU A 45 -4.853 -2.082 5.071 1.00 1.64 C ATOM 667 CD GLU A 45 -3.779 -1.897 6.144 1.00 1.65 C ATOM 668 OE1 GLU A 45 -4.153 -1.969 7.303 1.00 1.82 O ATOM 669 OE2 GLU A 45 -2.645 -1.691 5.744 1.00 2.30 O ATOM 0 H GLU A 45 -6.282 -1.695 3.669 1.00 0.47 H new ATOM 0 HA GLU A 45 -6.183 -4.599 3.279 1.00 0.67 H new ATOM 0 HB2 GLU A 45 -5.060 -4.132 5.729 1.00 0.87 H new ATOM 0 HB3 GLU A 45 -4.184 -3.956 4.222 1.00 0.87 H new ATOM 0 HG2 GLU A 45 -4.565 -1.561 4.158 1.00 1.64 H new ATOM 0 HG3 GLU A 45 -5.795 -1.646 5.403 1.00 1.64 H new ATOM 676 N LYS A 46 -7.816 -3.312 5.841 1.00 0.66 N ATOM 677 CA LYS A 46 -8.896 -3.636 6.817 1.00 0.71 C ATOM 678 C LYS A 46 -10.178 -4.025 6.073 1.00 0.55 C ATOM 679 O LYS A 46 -11.163 -4.394 6.680 1.00 0.77 O ATOM 680 CB LYS A 46 -9.165 -2.413 7.692 1.00 0.88 C ATOM 681 CG LYS A 46 -9.686 -1.274 6.815 1.00 1.43 C ATOM 682 CD LYS A 46 -9.434 0.058 7.523 1.00 1.49 C ATOM 683 CE LYS A 46 -10.134 1.176 6.751 1.00 3.29 C ATOM 684 NZ LYS A 46 -9.389 2.455 6.897 1.00 4.24 N ATOM 0 H LYS A 46 -7.426 -2.372 5.913 1.00 0.66 H new ATOM 0 HA LYS A 46 -8.580 -4.474 7.439 1.00 0.71 H new ATOM 0 HB2 LYS A 46 -9.895 -2.657 8.464 1.00 0.88 H new ATOM 0 HB3 LYS A 46 -8.251 -2.107 8.202 1.00 0.88 H new ATOM 0 HG2 LYS A 46 -9.186 -1.286 5.847 1.00 1.43 H new ATOM 0 HG3 LYS A 46 -10.751 -1.403 6.625 1.00 1.43 H new ATOM 0 HD2 LYS A 46 -9.808 0.017 8.546 1.00 1.49 H new ATOM 0 HD3 LYS A 46 -8.364 0.255 7.583 1.00 1.49 H new ATOM 0 HE2 LYS A 46 -10.206 0.908 5.697 1.00 3.29 H new ATOM 0 HE3 LYS A 46 -11.153 1.298 7.119 1.00 3.29 H new ATOM 0 HZ1 LYS A 46 -9.669 3.109 6.138 1.00 4.24 H new ATOM 0 HZ2 LYS A 46 -9.609 2.881 7.820 1.00 4.24 H new ATOM 0 HZ3 LYS A 46 -8.367 2.271 6.835 1.00 4.24 H new ATOM 698 N HIS A 47 -10.134 -3.934 4.771 1.00 0.29 N ATOM 699 CA HIS A 47 -11.341 -4.295 3.970 1.00 0.41 C ATOM 700 C HIS A 47 -11.344 -5.797 3.667 1.00 0.70 C ATOM 701 O HIS A 47 -12.304 -6.486 3.949 1.00 0.97 O ATOM 702 CB HIS A 47 -11.323 -3.513 2.659 1.00 0.26 C ATOM 703 CG HIS A 47 -12.582 -3.846 1.855 1.00 0.19 C ATOM 704 ND1 HIS A 47 -13.720 -3.367 2.072 1.00 0.37 N ATOM 705 CD2 HIS A 47 -12.743 -4.699 0.779 1.00 0.16 C ATOM 706 CE1 HIS A 47 -14.577 -3.823 1.252 1.00 0.43 C ATOM 707 NE2 HIS A 47 -14.042 -4.683 0.388 1.00 0.35 N ATOM 0 H HIS A 47 -9.324 -3.629 4.231 1.00 0.29 H new ATOM 0 HA HIS A 47 -12.237 -4.047 4.539 1.00 0.41 H new ATOM 0 HB2 HIS A 47 -11.279 -2.443 2.861 1.00 0.26 H new ATOM 0 HB3 HIS A 47 -10.432 -3.766 2.084 1.00 0.26 H new ATOM 0 HD2 HIS A 47 -11.959 -5.285 0.322 1.00 0.16 H new ATOM 0 HE1 HIS A 47 -15.620 -3.545 1.256 1.00 0.43 H new ATOM 0 HE2 HIS A 47 -14.492 -5.196 -0.370 1.00 0.35 H new ATOM 715 N LEU A 48 -10.268 -6.269 3.096 1.00 0.88 N ATOM 716 CA LEU A 48 -10.188 -7.723 2.766 1.00 1.18 C ATOM 717 C LEU A 48 -10.713 -8.563 3.937 1.00 1.42 C ATOM 718 O LEU A 48 -10.513 -8.222 5.085 1.00 1.33 O ATOM 719 CB LEU A 48 -8.731 -8.093 2.488 1.00 1.22 C ATOM 720 CG LEU A 48 -8.391 -7.740 1.038 1.00 1.17 C ATOM 721 CD1 LEU A 48 -6.905 -7.389 0.941 1.00 1.10 C ATOM 722 CD2 LEU A 48 -8.682 -8.948 0.144 1.00 1.30 C ATOM 0 H LEU A 48 -9.448 -5.717 2.845 1.00 0.88 H new ATOM 0 HA LEU A 48 -10.799 -7.925 1.886 1.00 1.18 H new ATOM 0 HB2 LEU A 48 -8.071 -7.557 3.170 1.00 1.22 H new ATOM 0 HB3 LEU A 48 -8.574 -9.157 2.662 1.00 1.22 H new ATOM 0 HG LEU A 48 -8.992 -6.890 0.715 1.00 1.17 H new ATOM 0 HD11 LEU A 48 -6.657 -7.137 -0.090 1.00 1.10 H new ATOM 0 HD12 LEU A 48 -6.690 -6.536 1.585 1.00 1.10 H new ATOM 0 HD13 LEU A 48 -6.308 -8.244 1.259 1.00 1.10 H new ATOM 0 HD21 LEU A 48 -8.441 -8.702 -0.890 1.00 1.30 H new ATOM 0 HD22 LEU A 48 -8.075 -9.794 0.466 1.00 1.30 H new ATOM 0 HD23 LEU A 48 -9.737 -9.210 0.218 1.00 1.30 H new