USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 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 37:sc= 0.191 USER MOD Single : A 23 HIS : no HD1:sc= -1.75 X(o=-1.8,f=-1.5) USER MOD Single : A 24 ASN : amide:sc= -3.37! K(o=-3.4!,f=-1.8) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -149:sc= -0.238 (180deg=-1.17) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.012 USER MOD Single : A 40 THR OG1 : rot 172:sc= 0.0975 USER MOD Single : A 46 LYS NZ :NH3+ -166:sc=-0.00315 (180deg=-0.189) USER MOD Single : A 47 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.094 3.827 -5.219 1.00 4.28 N ATOM 181 CA SER A 13 4.669 2.457 -5.341 1.00 3.65 C ATOM 182 C SER A 13 3.986 1.701 -6.521 1.00 3.11 C ATOM 183 O SER A 13 2.790 1.493 -6.488 1.00 2.63 O ATOM 184 CB SER A 13 4.395 1.698 -4.042 1.00 3.41 C ATOM 185 OG SER A 13 5.098 2.438 -3.054 1.00 4.20 O ATOM 0 HA SER A 13 5.741 2.524 -5.527 1.00 3.65 H new ATOM 0 HB2 SER A 13 3.328 1.654 -3.823 1.00 3.41 H new ATOM 0 HB3 SER A 13 4.751 0.669 -4.098 1.00 3.41 H new ATOM 0 HG SER A 13 5.039 3.395 -3.258 1.00 4.20 H new ATOM 191 N PRO A 14 4.746 1.296 -7.552 1.00 3.27 N ATOM 192 CA PRO A 14 4.146 0.580 -8.689 1.00 2.92 C ATOM 193 C PRO A 14 3.493 -0.725 -8.222 1.00 2.05 C ATOM 194 O PRO A 14 2.850 -1.412 -8.991 1.00 1.79 O ATOM 195 CB PRO A 14 5.306 0.286 -9.647 1.00 3.26 C ATOM 196 CG PRO A 14 6.597 0.879 -9.013 1.00 3.88 C ATOM 197 CD PRO A 14 6.205 1.508 -7.665 1.00 3.88 C ATOM 0 HA PRO A 14 3.364 1.170 -9.168 1.00 2.92 H new ATOM 0 HB2 PRO A 14 5.413 -0.788 -9.802 1.00 3.26 H new ATOM 0 HB3 PRO A 14 5.119 0.732 -10.624 1.00 3.26 H new ATOM 0 HG2 PRO A 14 7.346 0.100 -8.869 1.00 3.88 H new ATOM 0 HG3 PRO A 14 7.038 1.627 -9.671 1.00 3.88 H new ATOM 0 HD2 PRO A 14 6.737 1.035 -6.840 1.00 3.88 H new ATOM 0 HD3 PRO A 14 6.453 2.569 -7.638 1.00 3.88 H new ATOM 205 N ALA A 15 3.674 -1.040 -6.968 1.00 1.93 N ATOM 206 CA ALA A 15 3.071 -2.294 -6.432 1.00 1.29 C ATOM 207 C ALA A 15 1.676 -2.009 -5.866 1.00 1.01 C ATOM 208 O ALA A 15 0.904 -2.915 -5.624 1.00 0.66 O ATOM 209 CB ALA A 15 3.969 -2.845 -5.324 1.00 1.87 C ATOM 0 H ALA A 15 4.208 -0.489 -6.296 1.00 1.93 H new ATOM 0 HA ALA A 15 2.982 -3.024 -7.237 1.00 1.29 H new ATOM 0 HB1 ALA A 15 3.535 -3.762 -4.926 1.00 1.87 H new ATOM 0 HB2 ALA A 15 4.958 -3.057 -5.729 1.00 1.87 H new ATOM 0 HB3 ALA A 15 4.055 -2.108 -4.525 1.00 1.87 H new ATOM 215 N ILE A 16 1.384 -0.752 -5.666 1.00 1.31 N ATOM 216 CA ILE A 16 0.045 -0.388 -5.118 1.00 1.09 C ATOM 217 C ILE A 16 -1.022 -0.500 -6.213 1.00 0.95 C ATOM 218 O ILE A 16 -2.198 -0.614 -5.930 1.00 0.79 O ATOM 219 CB ILE A 16 0.091 1.048 -4.590 1.00 1.25 C ATOM 220 CG1 ILE A 16 -0.994 1.225 -3.524 1.00 0.84 C ATOM 221 CG2 ILE A 16 -0.165 2.024 -5.741 1.00 1.59 C ATOM 222 CD1 ILE A 16 -0.968 2.668 -3.015 1.00 1.01 C ATOM 0 H ILE A 16 2.008 0.032 -5.856 1.00 1.31 H new ATOM 0 HA ILE A 16 -0.210 -1.071 -4.308 1.00 1.09 H new ATOM 0 HB ILE A 16 1.071 1.248 -4.156 1.00 1.25 H new ATOM 0 HG12 ILE A 16 -1.973 0.992 -3.942 1.00 0.84 H new ATOM 0 HG13 ILE A 16 -0.827 0.533 -2.699 1.00 0.84 H new ATOM 0 HG21 ILE A 16 -0.132 3.047 -5.365 1.00 1.59 H new ATOM 0 HG22 ILE A 16 0.601 1.894 -6.506 1.00 1.59 H new ATOM 0 HG23 ILE A 16 -1.146 1.828 -6.173 1.00 1.59 H new ATOM 0 HD11 ILE A 16 -1.739 2.800 -2.256 1.00 1.01 H new ATOM 0 HD12 ILE A 16 0.009 2.884 -2.582 1.00 1.01 H new ATOM 0 HD13 ILE A 16 -1.156 3.350 -3.844 1.00 1.01 H new ATOM 234 N ARG A 17 -0.586 -0.465 -7.443 1.00 1.06 N ATOM 235 CA ARG A 17 -1.558 -0.567 -8.571 1.00 1.01 C ATOM 236 C ARG A 17 -2.040 -2.013 -8.728 1.00 0.82 C ATOM 237 O ARG A 17 -3.206 -2.258 -8.969 1.00 0.80 O ATOM 238 CB ARG A 17 -0.875 -0.115 -9.860 1.00 1.19 C ATOM 239 CG ARG A 17 -0.162 1.216 -9.611 1.00 0.98 C ATOM 240 CD ARG A 17 0.084 1.911 -10.951 1.00 1.45 C ATOM 241 NE ARG A 17 0.934 1.033 -11.804 1.00 2.16 N ATOM 242 CZ ARG A 17 0.413 0.466 -12.858 1.00 3.24 C ATOM 243 NH1 ARG A 17 -0.373 1.167 -13.627 1.00 3.48 N ATOM 244 NH2 ARG A 17 0.697 -0.783 -13.106 1.00 4.45 N ATOM 0 H ARG A 17 0.393 -0.371 -7.715 1.00 1.06 H new ATOM 0 HA ARG A 17 -2.418 0.069 -8.362 1.00 1.01 H new ATOM 0 HB2 ARG A 17 -0.160 -0.868 -10.190 1.00 1.19 H new ATOM 0 HB3 ARG A 17 -1.611 -0.004 -10.656 1.00 1.19 H new ATOM 0 HG2 ARG A 17 -0.767 1.851 -8.964 1.00 0.98 H new ATOM 0 HG3 ARG A 17 0.784 1.045 -9.097 1.00 0.98 H new ATOM 0 HD2 ARG A 17 -0.864 2.116 -11.449 1.00 1.45 H new ATOM 0 HD3 ARG A 17 0.575 2.871 -10.793 1.00 1.45 H new ATOM 0 HE ARG A 17 1.914 0.877 -11.566 1.00 2.16 H new ATOM 0 HH11 ARG A 17 -0.572 2.142 -13.401 1.00 3.48 H new ATOM 0 HH12 ARG A 17 -0.789 0.741 -14.455 1.00 3.48 H new ATOM 0 HH21 ARG A 17 1.316 -1.299 -12.481 1.00 4.45 H new ATOM 0 HH22 ARG A 17 0.300 -1.244 -13.925 1.00 4.45 H new ATOM 258 N ARG A 18 -1.132 -2.939 -8.588 1.00 0.72 N ATOM 259 CA ARG A 18 -1.519 -4.375 -8.728 1.00 0.59 C ATOM 260 C ARG A 18 -2.259 -4.850 -7.475 1.00 0.72 C ATOM 261 O ARG A 18 -3.048 -5.773 -7.528 1.00 1.04 O ATOM 262 CB ARG A 18 -0.259 -5.215 -8.923 1.00 0.56 C ATOM 263 CG ARG A 18 0.050 -5.320 -10.416 1.00 0.87 C ATOM 264 CD ARG A 18 1.510 -5.739 -10.597 1.00 0.49 C ATOM 265 NE ARG A 18 1.768 -5.985 -12.043 1.00 0.72 N ATOM 266 CZ ARG A 18 1.749 -7.208 -12.497 1.00 1.53 C ATOM 267 NH1 ARG A 18 0.619 -7.708 -12.915 1.00 2.80 N ATOM 268 NH2 ARG A 18 2.862 -7.891 -12.518 1.00 1.82 N ATOM 0 H ARG A 18 -0.147 -2.768 -8.385 1.00 0.72 H new ATOM 0 HA ARG A 18 -2.178 -4.486 -9.589 1.00 0.59 H new ATOM 0 HB2 ARG A 18 0.580 -4.760 -8.397 1.00 0.56 H new ATOM 0 HB3 ARG A 18 -0.401 -6.209 -8.498 1.00 0.56 H new ATOM 0 HG2 ARG A 18 -0.611 -6.048 -10.886 1.00 0.87 H new ATOM 0 HG3 ARG A 18 -0.130 -4.363 -10.905 1.00 0.87 H new ATOM 0 HD2 ARG A 18 2.174 -4.960 -10.223 1.00 0.49 H new ATOM 0 HD3 ARG A 18 1.718 -6.639 -10.019 1.00 0.49 H new ATOM 0 HE ARG A 18 1.958 -5.205 -12.672 1.00 0.72 H new ATOM 0 HH11 ARG A 18 -0.231 -7.145 -12.884 1.00 2.80 H new ATOM 0 HH12 ARG A 18 0.585 -8.662 -13.273 1.00 2.80 H new ATOM 0 HH21 ARG A 18 3.727 -7.467 -12.183 1.00 1.82 H new ATOM 0 HH22 ARG A 18 2.866 -8.849 -12.869 1.00 1.82 H new ATOM 282 N LEU A 19 -1.987 -4.208 -6.372 1.00 0.54 N ATOM 283 CA LEU A 19 -2.666 -4.609 -5.106 1.00 0.72 C ATOM 284 C LEU A 19 -4.164 -4.813 -5.356 1.00 0.59 C ATOM 285 O LEU A 19 -4.817 -5.564 -4.658 1.00 0.92 O ATOM 286 CB LEU A 19 -2.464 -3.510 -4.064 1.00 0.91 C ATOM 287 CG LEU A 19 -2.849 -4.047 -2.685 1.00 1.15 C ATOM 288 CD1 LEU A 19 -1.598 -4.588 -1.987 1.00 1.35 C ATOM 289 CD2 LEU A 19 -3.438 -2.910 -1.850 1.00 1.30 C ATOM 0 H LEU A 19 -1.331 -3.431 -6.292 1.00 0.54 H new ATOM 0 HA LEU A 19 -2.239 -5.545 -4.745 1.00 0.72 H new ATOM 0 HB2 LEU A 19 -1.425 -3.181 -4.062 1.00 0.91 H new ATOM 0 HB3 LEU A 19 -3.073 -2.641 -4.312 1.00 0.91 H new ATOM 0 HG LEU A 19 -3.584 -4.845 -2.793 1.00 1.15 H new ATOM 0 HD11 LEU A 19 -1.868 -4.972 -1.003 1.00 1.35 H new ATOM 0 HD12 LEU A 19 -1.167 -5.391 -2.584 1.00 1.35 H new ATOM 0 HD13 LEU A 19 -0.868 -3.786 -1.876 1.00 1.35 H new ATOM 0 HD21 LEU A 19 -3.714 -3.287 -0.865 1.00 1.30 H new ATOM 0 HD22 LEU A 19 -2.697 -2.118 -1.740 1.00 1.30 H new ATOM 0 HD23 LEU A 19 -4.323 -2.513 -2.348 1.00 1.30 H new ATOM 301 N LEU A 20 -4.674 -4.139 -6.350 1.00 0.23 N ATOM 302 CA LEU A 20 -6.127 -4.282 -6.664 1.00 0.17 C ATOM 303 C LEU A 20 -6.367 -5.555 -7.481 1.00 0.27 C ATOM 304 O LEU A 20 -7.382 -6.206 -7.339 1.00 0.46 O ATOM 305 CB LEU A 20 -6.584 -3.068 -7.470 1.00 0.48 C ATOM 306 CG LEU A 20 -6.578 -1.833 -6.568 1.00 0.68 C ATOM 307 CD1 LEU A 20 -6.246 -0.598 -7.407 1.00 0.99 C ATOM 308 CD2 LEU A 20 -7.964 -1.661 -5.942 1.00 0.78 C ATOM 0 H LEU A 20 -4.155 -3.501 -6.954 1.00 0.23 H new ATOM 0 HA LEU A 20 -6.692 -4.347 -5.734 1.00 0.17 H new ATOM 0 HB2 LEU A 20 -5.923 -2.913 -8.323 1.00 0.48 H new ATOM 0 HB3 LEU A 20 -7.584 -3.237 -7.869 1.00 0.48 H new ATOM 0 HG LEU A 20 -5.832 -1.954 -5.782 1.00 0.68 H new ATOM 0 HD11 LEU A 20 -6.241 0.285 -6.768 1.00 0.99 H new ATOM 0 HD12 LEU A 20 -5.264 -0.722 -7.864 1.00 0.99 H new ATOM 0 HD13 LEU A 20 -6.997 -0.476 -8.188 1.00 0.99 H new ATOM 0 HD21 LEU A 20 -7.966 -0.782 -5.298 1.00 0.78 H new ATOM 0 HD22 LEU A 20 -8.706 -1.535 -6.730 1.00 0.78 H new ATOM 0 HD23 LEU A 20 -8.209 -2.544 -5.352 1.00 0.78 H new ATOM 320 N ALA A 21 -5.423 -5.882 -8.321 1.00 0.34 N ATOM 321 CA ALA A 21 -5.576 -7.108 -9.156 1.00 0.66 C ATOM 322 C ALA A 21 -5.180 -8.349 -8.350 1.00 0.82 C ATOM 323 O ALA A 21 -5.459 -9.464 -8.744 1.00 1.07 O ATOM 324 CB ALA A 21 -4.678 -6.989 -10.386 1.00 0.75 C ATOM 0 H ALA A 21 -4.559 -5.359 -8.465 1.00 0.34 H new ATOM 0 HA ALA A 21 -6.617 -7.207 -9.464 1.00 0.66 H new ATOM 0 HB1 ALA A 21 -4.784 -7.882 -11.002 1.00 0.75 H new ATOM 0 HB2 ALA A 21 -4.968 -6.112 -10.965 1.00 0.75 H new ATOM 0 HB3 ALA A 21 -3.640 -6.888 -10.070 1.00 0.75 H new ATOM 330 N GLU A 22 -4.534 -8.127 -7.238 1.00 0.79 N ATOM 331 CA GLU A 22 -4.112 -9.284 -6.394 1.00 1.11 C ATOM 332 C GLU A 22 -5.300 -9.802 -5.575 1.00 1.16 C ATOM 333 O GLU A 22 -5.518 -10.994 -5.481 1.00 1.28 O ATOM 334 CB GLU A 22 -2.997 -8.833 -5.450 1.00 1.19 C ATOM 335 CG GLU A 22 -2.544 -10.025 -4.603 1.00 1.71 C ATOM 336 CD GLU A 22 -1.020 -10.145 -4.673 1.00 1.79 C ATOM 337 OE1 GLU A 22 -0.538 -10.287 -5.784 1.00 1.23 O ATOM 338 OE2 GLU A 22 -0.423 -10.086 -3.611 1.00 2.83 O ATOM 0 H GLU A 22 -4.282 -7.206 -6.879 1.00 0.79 H new ATOM 0 HA GLU A 22 -3.752 -10.087 -7.037 1.00 1.11 H new ATOM 0 HB2 GLU A 22 -2.157 -8.438 -6.022 1.00 1.19 H new ATOM 0 HB3 GLU A 22 -3.352 -8.028 -4.807 1.00 1.19 H new ATOM 0 HG2 GLU A 22 -2.863 -9.893 -3.569 1.00 1.71 H new ATOM 0 HG3 GLU A 22 -3.010 -10.941 -4.966 1.00 1.71 H new ATOM 345 N HIS A 23 -6.044 -8.892 -5.003 1.00 1.07 N ATOM 346 CA HIS A 23 -7.224 -9.311 -4.188 1.00 1.11 C ATOM 347 C HIS A 23 -8.507 -9.192 -5.017 1.00 0.99 C ATOM 348 O HIS A 23 -9.554 -9.659 -4.615 1.00 1.04 O ATOM 349 CB HIS A 23 -7.326 -8.411 -2.958 1.00 1.00 C ATOM 350 CG HIS A 23 -5.949 -8.296 -2.300 1.00 1.21 C ATOM 351 ND1 HIS A 23 -5.264 -9.264 -1.895 1.00 1.47 N ATOM 352 CD2 HIS A 23 -5.193 -7.172 -2.023 1.00 1.23 C ATOM 353 CE1 HIS A 23 -4.163 -8.873 -1.394 1.00 1.62 C ATOM 354 NE2 HIS A 23 -4.031 -7.550 -1.434 1.00 1.50 N ATOM 0 H HIS A 23 -5.889 -7.886 -5.063 1.00 1.07 H new ATOM 0 HA HIS A 23 -7.099 -10.349 -3.880 1.00 1.11 H new ATOM 0 HB2 HIS A 23 -7.688 -7.424 -3.245 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -8.046 -8.822 -2.251 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -5.482 -6.154 -2.241 1.00 1.23 H new ATOM 0 HE1 HIS A 23 -3.419 -9.539 -0.983 1.00 1.62 H new ATOM 0 HE2 HIS A 23 -3.258 -6.971 -1.107 1.00 1.50 H new ATOM 362 N ASN A 24 -8.396 -8.566 -6.157 1.00 0.90 N ATOM 363 CA ASN A 24 -9.598 -8.405 -7.026 1.00 0.93 C ATOM 364 C ASN A 24 -10.632 -7.510 -6.337 1.00 0.65 C ATOM 365 O ASN A 24 -11.820 -7.755 -6.417 1.00 0.29 O ATOM 366 CB ASN A 24 -10.208 -9.779 -7.294 1.00 1.33 C ATOM 367 CG ASN A 24 -9.097 -10.831 -7.319 1.00 2.86 C ATOM 368 OD1 ASN A 24 -9.299 -11.973 -6.958 1.00 3.93 O ATOM 369 ND2 ASN A 24 -7.910 -10.487 -7.737 1.00 3.26 N ATOM 0 H ASN A 24 -7.534 -8.162 -6.522 1.00 0.90 H new ATOM 0 HA ASN A 24 -9.303 -7.940 -7.967 1.00 0.93 H new ATOM 0 HB2 ASN A 24 -10.937 -10.022 -6.521 1.00 1.33 H new ATOM 0 HB3 ASN A 24 -10.741 -9.774 -8.245 1.00 1.33 H new ATOM 0 HD21 ASN A 24 -7.158 -11.176 -7.759 1.00 3.26 H new ATOM 0 HD22 ASN A 24 -7.734 -9.530 -8.041 1.00 3.26 H new ATOM 376 N LEU A 25 -10.152 -6.489 -5.676 1.00 0.85 N ATOM 377 CA LEU A 25 -11.082 -5.556 -4.970 1.00 0.61 C ATOM 378 C LEU A 25 -11.175 -4.229 -5.732 1.00 0.63 C ATOM 379 O LEU A 25 -10.249 -3.836 -6.414 1.00 0.80 O ATOM 380 CB LEU A 25 -10.550 -5.297 -3.558 1.00 0.58 C ATOM 381 CG LEU A 25 -10.779 -6.543 -2.687 1.00 0.67 C ATOM 382 CD1 LEU A 25 -10.062 -6.355 -1.348 1.00 0.89 C ATOM 383 CD2 LEU A 25 -12.282 -6.739 -2.427 1.00 0.51 C ATOM 0 H LEU A 25 -9.161 -6.261 -5.594 1.00 0.85 H new ATOM 0 HA LEU A 25 -12.074 -6.004 -4.919 1.00 0.61 H new ATOM 0 HB2 LEU A 25 -9.487 -5.058 -3.597 1.00 0.58 H new ATOM 0 HB3 LEU A 25 -11.055 -4.436 -3.120 1.00 0.58 H new ATOM 0 HG LEU A 25 -10.388 -7.418 -3.206 1.00 0.67 H new ATOM 0 HD11 LEU A 25 -10.220 -7.235 -0.724 1.00 0.89 H new ATOM 0 HD12 LEU A 25 -8.995 -6.221 -1.523 1.00 0.89 H new ATOM 0 HD13 LEU A 25 -10.461 -5.476 -0.842 1.00 0.89 H new ATOM 0 HD21 LEU A 25 -12.432 -7.624 -1.809 1.00 0.51 H new ATOM 0 HD22 LEU A 25 -12.679 -5.865 -1.911 1.00 0.51 H new ATOM 0 HD23 LEU A 25 -12.802 -6.867 -3.376 1.00 0.51 H new ATOM 395 N ASP A 26 -12.292 -3.567 -5.598 1.00 0.61 N ATOM 396 CA ASP A 26 -12.460 -2.264 -6.307 1.00 0.71 C ATOM 397 C ASP A 26 -12.066 -1.106 -5.386 1.00 0.85 C ATOM 398 O ASP A 26 -12.250 -1.174 -4.186 1.00 1.36 O ATOM 399 CB ASP A 26 -13.920 -2.109 -6.726 1.00 0.67 C ATOM 400 CG ASP A 26 -14.236 -3.107 -7.842 1.00 0.88 C ATOM 401 OD1 ASP A 26 -14.232 -4.286 -7.530 1.00 1.66 O ATOM 402 OD2 ASP A 26 -14.462 -2.634 -8.943 1.00 1.33 O ATOM 0 H ASP A 26 -13.088 -3.867 -5.035 1.00 0.61 H new ATOM 0 HA ASP A 26 -11.817 -2.248 -7.187 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -14.575 -2.282 -5.872 1.00 0.67 H new ATOM 0 HB3 ASP A 26 -14.105 -1.091 -7.070 1.00 0.67 H new ATOM 407 N ALA A 27 -11.530 -0.068 -5.966 1.00 0.56 N ATOM 408 CA ALA A 27 -11.118 1.104 -5.138 1.00 0.74 C ATOM 409 C ALA A 27 -12.274 2.102 -5.021 1.00 0.78 C ATOM 410 O ALA A 27 -12.394 2.803 -4.036 1.00 0.73 O ATOM 411 CB ALA A 27 -9.920 1.785 -5.799 1.00 0.83 C ATOM 0 H ALA A 27 -11.360 0.021 -6.968 1.00 0.56 H new ATOM 0 HA ALA A 27 -10.847 0.762 -4.139 1.00 0.74 H new ATOM 0 HB1 ALA A 27 -9.613 2.642 -5.200 1.00 0.83 H new ATOM 0 HB2 ALA A 27 -9.094 1.078 -5.871 1.00 0.83 H new ATOM 0 HB3 ALA A 27 -10.198 2.121 -6.798 1.00 0.83 H new ATOM 417 N SER A 28 -13.100 2.144 -6.031 1.00 0.88 N ATOM 418 CA SER A 28 -14.253 3.090 -5.995 1.00 0.93 C ATOM 419 C SER A 28 -15.082 2.865 -4.726 1.00 0.88 C ATOM 420 O SER A 28 -15.839 3.722 -4.316 1.00 0.83 O ATOM 421 CB SER A 28 -15.130 2.856 -7.224 1.00 1.02 C ATOM 422 OG SER A 28 -15.507 1.490 -7.125 1.00 0.86 O ATOM 0 H SER A 28 -13.029 1.571 -6.872 1.00 0.88 H new ATOM 0 HA SER A 28 -13.878 4.114 -5.995 1.00 0.93 H new ATOM 0 HB2 SER A 28 -16.001 3.511 -7.223 1.00 1.02 H new ATOM 0 HB3 SER A 28 -14.584 3.053 -8.147 1.00 1.02 H new ATOM 0 HG SER A 28 -16.080 1.253 -7.884 1.00 0.86 H new ATOM 428 N ALA A 29 -14.918 1.716 -4.132 1.00 0.90 N ATOM 429 CA ALA A 29 -15.687 1.417 -2.888 1.00 0.85 C ATOM 430 C ALA A 29 -14.870 1.814 -1.654 1.00 0.80 C ATOM 431 O ALA A 29 -15.413 2.015 -0.586 1.00 0.70 O ATOM 432 CB ALA A 29 -15.993 -0.079 -2.838 1.00 0.84 C ATOM 0 H ALA A 29 -14.291 0.976 -4.449 1.00 0.90 H new ATOM 0 HA ALA A 29 -16.616 1.987 -2.893 1.00 0.85 H new ATOM 0 HB1 ALA A 29 -16.555 -0.305 -1.932 1.00 0.84 H new ATOM 0 HB2 ALA A 29 -16.583 -0.359 -3.710 1.00 0.84 H new ATOM 0 HB3 ALA A 29 -15.059 -0.641 -2.836 1.00 0.84 H new ATOM 438 N ILE A 30 -13.582 1.919 -1.829 1.00 0.88 N ATOM 439 CA ILE A 30 -12.714 2.300 -0.676 1.00 0.83 C ATOM 440 C ILE A 30 -12.523 3.821 -0.641 1.00 0.87 C ATOM 441 O ILE A 30 -12.097 4.417 -1.610 1.00 1.12 O ATOM 442 CB ILE A 30 -11.350 1.614 -0.830 1.00 0.80 C ATOM 443 CG1 ILE A 30 -11.559 0.125 -1.174 1.00 0.82 C ATOM 444 CG2 ILE A 30 -10.545 1.750 0.478 1.00 0.68 C ATOM 445 CD1 ILE A 30 -12.608 -0.493 -0.239 1.00 0.80 C ATOM 0 H ILE A 30 -13.095 1.760 -2.711 1.00 0.88 H new ATOM 0 HA ILE A 30 -13.186 1.983 0.254 1.00 0.83 H new ATOM 0 HB ILE A 30 -10.792 2.092 -1.636 1.00 0.80 H new ATOM 0 HG12 ILE A 30 -11.881 0.025 -2.210 1.00 0.82 H new ATOM 0 HG13 ILE A 30 -10.616 -0.413 -1.081 1.00 0.82 H new ATOM 0 HG21 ILE A 30 -9.578 1.261 0.362 1.00 0.68 H new ATOM 0 HG22 ILE A 30 -10.393 2.806 0.704 1.00 0.68 H new ATOM 0 HG23 ILE A 30 -11.094 1.280 1.294 1.00 0.68 H new ATOM 0 HD11 ILE A 30 -12.747 -1.544 -0.492 1.00 0.80 H new ATOM 0 HD12 ILE A 30 -12.269 -0.410 0.794 1.00 0.80 H new ATOM 0 HD13 ILE A 30 -13.554 0.036 -0.354 1.00 0.80 H new ATOM 457 N LYS A 31 -12.842 4.414 0.477 1.00 0.66 N ATOM 458 CA LYS A 31 -12.685 5.894 0.592 1.00 0.68 C ATOM 459 C LYS A 31 -11.205 6.257 0.756 1.00 0.67 C ATOM 460 O LYS A 31 -10.795 6.748 1.788 1.00 1.38 O ATOM 461 CB LYS A 31 -13.468 6.386 1.808 1.00 0.64 C ATOM 462 CG LYS A 31 -14.961 6.387 1.477 1.00 0.93 C ATOM 463 CD LYS A 31 -15.753 6.787 2.725 1.00 0.74 C ATOM 464 CE LYS A 31 -16.707 7.928 2.369 1.00 1.98 C ATOM 465 NZ LYS A 31 -15.954 9.083 1.806 1.00 2.96 N ATOM 0 H LYS A 31 -13.201 3.945 1.308 1.00 0.66 H new ATOM 0 HA LYS A 31 -13.066 6.368 -0.313 1.00 0.68 H new ATOM 0 HB2 LYS A 31 -13.274 5.742 2.666 1.00 0.64 H new ATOM 0 HB3 LYS A 31 -13.143 7.390 2.083 1.00 0.64 H new ATOM 0 HG2 LYS A 31 -15.165 7.083 0.664 1.00 0.93 H new ATOM 0 HG3 LYS A 31 -15.271 5.399 1.136 1.00 0.93 H new ATOM 0 HD2 LYS A 31 -16.314 5.933 3.104 1.00 0.74 H new ATOM 0 HD3 LYS A 31 -15.073 7.099 3.518 1.00 0.74 H new ATOM 0 HE2 LYS A 31 -17.445 7.580 1.646 1.00 1.98 H new ATOM 0 HE3 LYS A 31 -17.255 8.242 3.257 1.00 1.98 H new ATOM 0 HZ1 LYS A 31 -16.443 9.968 2.049 1.00 2.96 H new ATOM 0 HZ2 LYS A 31 -14.993 9.098 2.203 1.00 2.96 H new ATOM 0 HZ3 LYS A 31 -15.900 8.991 0.772 1.00 2.96 H new ATOM 479 N GLY A 32 -10.437 6.005 -0.268 1.00 1.10 N ATOM 480 CA GLY A 32 -8.984 6.329 -0.188 1.00 1.21 C ATOM 481 C GLY A 32 -8.786 7.811 0.136 1.00 1.44 C ATOM 482 O GLY A 32 -8.804 8.648 -0.744 1.00 2.07 O ATOM 0 H GLY A 32 -10.748 5.593 -1.148 1.00 1.10 H new ATOM 0 HA2 GLY A 32 -8.510 5.716 0.578 1.00 1.21 H new ATOM 0 HA3 GLY A 32 -8.499 6.089 -1.134 1.00 1.21 H new ATOM 486 N THR A 33 -8.600 8.104 1.394 1.00 1.02 N ATOM 487 CA THR A 33 -8.398 9.527 1.792 1.00 1.38 C ATOM 488 C THR A 33 -6.972 9.975 1.450 1.00 1.71 C ATOM 489 O THR A 33 -6.775 10.883 0.667 1.00 2.85 O ATOM 490 CB THR A 33 -8.627 9.663 3.300 1.00 1.40 C ATOM 491 OG1 THR A 33 -7.873 8.603 3.879 1.00 1.24 O ATOM 492 CG2 THR A 33 -10.079 9.377 3.675 1.00 1.20 C ATOM 0 H THR A 33 -8.579 7.428 2.157 1.00 1.02 H new ATOM 0 HA THR A 33 -9.105 10.155 1.250 1.00 1.38 H new ATOM 0 HB THR A 33 -8.359 10.668 3.627 1.00 1.40 H new ATOM 0 HG1 THR A 33 -7.970 8.627 4.854 1.00 1.24 H new ATOM 0 HG21 THR A 33 -10.204 9.483 4.753 1.00 1.20 H new ATOM 0 HG22 THR A 33 -10.733 10.083 3.163 1.00 1.20 H new ATOM 0 HG23 THR A 33 -10.338 8.361 3.378 1.00 1.20 H new ATOM 500 N GLY A 34 -6.010 9.325 2.045 1.00 1.06 N ATOM 501 CA GLY A 34 -4.595 9.698 1.766 1.00 1.27 C ATOM 502 C GLY A 34 -4.428 11.218 1.796 1.00 1.33 C ATOM 503 O GLY A 34 -5.258 11.926 2.331 1.00 1.23 O ATOM 0 H GLY A 34 -6.140 8.559 2.706 1.00 1.06 H new ATOM 0 HA2 GLY A 34 -3.939 9.239 2.506 1.00 1.27 H new ATOM 0 HA3 GLY A 34 -4.296 9.312 0.791 1.00 1.27 H new ATOM 507 N VAL A 35 -3.356 11.688 1.218 1.00 1.63 N ATOM 508 CA VAL A 35 -3.119 13.161 1.204 1.00 1.71 C ATOM 509 C VAL A 35 -3.800 13.794 -0.014 1.00 1.80 C ATOM 510 O VAL A 35 -3.194 13.955 -1.055 1.00 2.58 O ATOM 511 CB VAL A 35 -1.615 13.425 1.140 1.00 1.85 C ATOM 512 CG1 VAL A 35 -1.358 14.921 1.329 1.00 1.84 C ATOM 513 CG2 VAL A 35 -0.920 12.649 2.262 1.00 1.90 C ATOM 0 H VAL A 35 -2.641 11.124 0.759 1.00 1.63 H new ATOM 0 HA VAL A 35 -3.536 13.601 2.110 1.00 1.71 H new ATOM 0 HB VAL A 35 -1.226 13.104 0.174 1.00 1.85 H new ATOM 0 HG11 VAL A 35 -0.286 15.115 1.284 1.00 1.84 H new ATOM 0 HG12 VAL A 35 -1.861 15.479 0.539 1.00 1.84 H new ATOM 0 HG13 VAL A 35 -1.743 15.237 2.298 1.00 1.84 H new ATOM 0 HG21 VAL A 35 0.153 12.834 2.221 1.00 1.90 H new ATOM 0 HG22 VAL A 35 -1.308 12.977 3.226 1.00 1.90 H new ATOM 0 HG23 VAL A 35 -1.110 11.583 2.139 1.00 1.90 H new ATOM 523 N GLY A 36 -5.048 14.141 0.144 1.00 1.01 N ATOM 524 CA GLY A 36 -5.786 14.763 -0.991 1.00 1.05 C ATOM 525 C GLY A 36 -6.577 13.702 -1.759 1.00 1.28 C ATOM 526 O GLY A 36 -7.727 13.902 -2.093 1.00 0.57 O ATOM 0 H GLY A 36 -5.585 14.022 1.003 1.00 1.01 H new ATOM 0 HA2 GLY A 36 -6.464 15.530 -0.616 1.00 1.05 H new ATOM 0 HA3 GLY A 36 -5.084 15.258 -1.662 1.00 1.05 H new ATOM 530 N GLY A 37 -5.942 12.592 -2.022 1.00 2.33 N ATOM 531 CA GLY A 37 -6.642 11.508 -2.765 1.00 2.63 C ATOM 532 C GLY A 37 -5.660 10.394 -3.136 1.00 2.61 C ATOM 533 O GLY A 37 -5.620 9.953 -4.267 1.00 3.18 O ATOM 0 H GLY A 37 -4.978 12.391 -1.757 1.00 2.33 H new ATOM 0 HA2 GLY A 37 -7.448 11.102 -2.154 1.00 2.63 H new ATOM 0 HA3 GLY A 37 -7.099 11.914 -3.667 1.00 2.63 H new ATOM 537 N ARG A 38 -4.887 9.968 -2.169 1.00 2.06 N ATOM 538 CA ARG A 38 -3.892 8.881 -2.435 1.00 2.21 C ATOM 539 C ARG A 38 -4.328 7.584 -1.745 1.00 1.94 C ATOM 540 O ARG A 38 -4.097 7.397 -0.567 1.00 2.20 O ATOM 541 CB ARG A 38 -2.532 9.312 -1.889 1.00 2.15 C ATOM 542 CG ARG A 38 -1.485 8.260 -2.261 1.00 3.51 C ATOM 543 CD ARG A 38 -0.099 8.766 -1.854 1.00 3.90 C ATOM 544 NE ARG A 38 0.781 7.596 -1.576 1.00 5.00 N ATOM 545 CZ ARG A 38 2.074 7.765 -1.533 1.00 5.74 C ATOM 546 NH1 ARG A 38 2.573 8.605 -0.668 1.00 5.96 N ATOM 547 NH2 ARG A 38 2.826 7.087 -2.356 1.00 6.50 N ATOM 0 H ARG A 38 -4.900 10.322 -1.213 1.00 2.06 H new ATOM 0 HA ARG A 38 -3.828 8.705 -3.509 1.00 2.21 H new ATOM 0 HB2 ARG A 38 -2.252 10.282 -2.300 1.00 2.15 H new ATOM 0 HB3 ARG A 38 -2.581 9.427 -0.806 1.00 2.15 H new ATOM 0 HG2 ARG A 38 -1.704 7.318 -1.758 1.00 3.51 H new ATOM 0 HG3 ARG A 38 -1.514 8.064 -3.333 1.00 3.51 H new ATOM 0 HD2 ARG A 38 0.327 9.377 -2.649 1.00 3.90 H new ATOM 0 HD3 ARG A 38 -0.174 9.400 -0.970 1.00 3.90 H new ATOM 0 HE ARG A 38 0.377 6.673 -1.421 1.00 5.00 H new ATOM 0 HH11 ARG A 38 1.954 9.117 -0.039 1.00 5.96 H new ATOM 0 HH12 ARG A 38 3.582 8.749 -0.621 1.00 5.96 H new ATOM 0 HH21 ARG A 38 2.401 6.438 -3.018 1.00 6.50 H new ATOM 0 HH22 ARG A 38 3.839 7.206 -2.337 1.00 6.50 H new ATOM 561 N LEU A 39 -4.951 6.715 -2.494 1.00 1.42 N ATOM 562 CA LEU A 39 -5.406 5.425 -1.895 1.00 1.13 C ATOM 563 C LEU A 39 -4.248 4.763 -1.139 1.00 1.11 C ATOM 564 O LEU A 39 -3.310 4.277 -1.737 1.00 1.50 O ATOM 565 CB LEU A 39 -5.897 4.500 -3.018 1.00 1.21 C ATOM 566 CG LEU A 39 -6.119 3.079 -2.474 1.00 1.24 C ATOM 567 CD1 LEU A 39 -6.973 3.141 -1.205 1.00 1.36 C ATOM 568 CD2 LEU A 39 -6.856 2.252 -3.530 1.00 0.93 C ATOM 0 H LEU A 39 -5.163 6.839 -3.484 1.00 1.42 H new ATOM 0 HA LEU A 39 -6.219 5.612 -1.193 1.00 1.13 H new ATOM 0 HB2 LEU A 39 -6.826 4.886 -3.438 1.00 1.21 H new ATOM 0 HB3 LEU A 39 -5.167 4.478 -3.827 1.00 1.21 H new ATOM 0 HG LEU A 39 -5.156 2.623 -2.243 1.00 1.24 H new ATOM 0 HD11 LEU A 39 -7.129 2.133 -0.822 1.00 1.36 H new ATOM 0 HD12 LEU A 39 -6.462 3.741 -0.452 1.00 1.36 H new ATOM 0 HD13 LEU A 39 -7.937 3.594 -1.437 1.00 1.36 H new ATOM 0 HD21 LEU A 39 -7.018 1.242 -3.153 1.00 0.93 H new ATOM 0 HD22 LEU A 39 -7.817 2.716 -3.750 1.00 0.93 H new ATOM 0 HD23 LEU A 39 -6.258 2.208 -4.440 1.00 0.93 H new ATOM 580 N THR A 40 -4.342 4.761 0.164 1.00 0.75 N ATOM 581 CA THR A 40 -3.255 4.139 0.976 1.00 0.86 C ATOM 582 C THR A 40 -3.392 2.613 0.968 1.00 0.74 C ATOM 583 O THR A 40 -4.298 2.070 0.366 1.00 0.61 O ATOM 584 CB THR A 40 -3.352 4.653 2.414 1.00 1.02 C ATOM 585 OG1 THR A 40 -4.709 4.437 2.786 1.00 0.73 O ATOM 586 CG2 THR A 40 -3.148 6.164 2.485 1.00 1.16 C ATOM 0 H THR A 40 -5.115 5.158 0.697 1.00 0.75 H new ATOM 0 HA THR A 40 -2.289 4.406 0.548 1.00 0.86 H new ATOM 0 HB THR A 40 -2.607 4.158 3.037 1.00 1.02 H new ATOM 0 HG1 THR A 40 -4.819 4.618 3.743 1.00 0.73 H new ATOM 0 HG21 THR A 40 -3.224 6.493 3.521 1.00 1.16 H new ATOM 0 HG22 THR A 40 -2.162 6.417 2.095 1.00 1.16 H new ATOM 0 HG23 THR A 40 -3.912 6.663 1.889 1.00 1.16 H new ATOM 594 N ARG A 41 -2.486 1.954 1.638 1.00 0.84 N ATOM 595 CA ARG A 41 -2.546 0.464 1.684 1.00 0.82 C ATOM 596 C ARG A 41 -3.249 0.002 2.964 1.00 0.99 C ATOM 597 O ARG A 41 -3.558 -1.164 3.121 1.00 1.16 O ATOM 598 CB ARG A 41 -1.123 -0.093 1.655 1.00 0.88 C ATOM 599 CG ARG A 41 -1.167 -1.562 1.228 1.00 0.99 C ATOM 600 CD ARG A 41 0.261 -2.114 1.182 1.00 1.31 C ATOM 601 NE ARG A 41 0.206 -3.603 1.194 1.00 2.07 N ATOM 602 CZ ARG A 41 1.264 -4.286 0.853 1.00 2.79 C ATOM 603 NH1 ARG A 41 2.407 -3.667 0.743 1.00 2.89 N ATOM 604 NH2 ARG A 41 1.143 -5.566 0.631 1.00 3.89 N ATOM 0 H ARG A 41 -1.713 2.378 2.151 1.00 0.84 H new ATOM 0 HA ARG A 41 -3.107 0.100 0.823 1.00 0.82 H new ATOM 0 HB2 ARG A 41 -0.509 0.482 0.962 1.00 0.88 H new ATOM 0 HB3 ARG A 41 -0.664 -0.001 2.639 1.00 0.88 H new ATOM 0 HG2 ARG A 41 -1.771 -2.139 1.928 1.00 0.99 H new ATOM 0 HG3 ARG A 41 -1.638 -1.655 0.249 1.00 0.99 H new ATOM 0 HD2 ARG A 41 0.771 -1.763 0.285 1.00 1.31 H new ATOM 0 HD3 ARG A 41 0.833 -1.751 2.036 1.00 1.31 H new ATOM 0 HE ARG A 41 -0.651 -4.084 1.466 1.00 2.07 H new ATOM 0 HH11 ARG A 41 2.463 -2.665 0.923 1.00 2.89 H new ATOM 0 HH12 ARG A 41 3.244 -4.185 0.477 1.00 2.89 H new ATOM 0 HH21 ARG A 41 0.233 -6.016 0.725 1.00 3.89 H new ATOM 0 HH22 ARG A 41 1.959 -6.117 0.363 1.00 3.89 H new ATOM 618 N GLU A 42 -3.488 0.927 3.851 1.00 0.99 N ATOM 619 CA GLU A 42 -4.170 0.562 5.128 1.00 1.17 C ATOM 620 C GLU A 42 -5.680 0.795 5.006 1.00 0.97 C ATOM 621 O GLU A 42 -6.449 0.348 5.833 1.00 1.34 O ATOM 622 CB GLU A 42 -3.610 1.424 6.259 1.00 1.43 C ATOM 623 CG GLU A 42 -2.815 0.538 7.220 1.00 2.19 C ATOM 624 CD GLU A 42 -3.773 -0.399 7.956 1.00 3.69 C ATOM 625 OE1 GLU A 42 -4.881 0.048 8.207 1.00 4.08 O ATOM 626 OE2 GLU A 42 -3.344 -1.509 8.226 1.00 4.76 O ATOM 0 H GLU A 42 -3.244 1.912 3.751 1.00 0.99 H new ATOM 0 HA GLU A 42 -3.992 -0.492 5.342 1.00 1.17 H new ATOM 0 HB2 GLU A 42 -2.969 2.207 5.853 1.00 1.43 H new ATOM 0 HB3 GLU A 42 -4.422 1.920 6.790 1.00 1.43 H new ATOM 0 HG2 GLU A 42 -2.074 -0.041 6.669 1.00 2.19 H new ATOM 0 HG3 GLU A 42 -2.271 1.155 7.935 1.00 2.19 H new ATOM 633 N ASP A 43 -6.069 1.494 3.976 1.00 0.40 N ATOM 634 CA ASP A 43 -7.524 1.767 3.783 1.00 0.21 C ATOM 635 C ASP A 43 -8.214 0.543 3.170 1.00 0.20 C ATOM 636 O ASP A 43 -9.418 0.404 3.245 1.00 0.51 O ATOM 637 CB ASP A 43 -7.687 2.966 2.852 1.00 0.28 C ATOM 638 CG ASP A 43 -7.709 4.252 3.680 1.00 0.34 C ATOM 639 OD1 ASP A 43 -6.893 4.327 4.584 1.00 1.44 O ATOM 640 OD2 ASP A 43 -8.539 5.088 3.362 1.00 1.13 O ATOM 0 H ASP A 43 -5.451 1.885 3.265 1.00 0.40 H new ATOM 0 HA ASP A 43 -7.982 1.982 4.748 1.00 0.21 H new ATOM 0 HB2 ASP A 43 -6.868 2.997 2.134 1.00 0.28 H new ATOM 0 HB3 ASP A 43 -8.610 2.873 2.279 1.00 0.28 H new ATOM 645 N VAL A 44 -7.432 -0.316 2.574 1.00 0.57 N ATOM 646 CA VAL A 44 -8.025 -1.537 1.950 1.00 0.58 C ATOM 647 C VAL A 44 -7.962 -2.713 2.931 1.00 0.81 C ATOM 648 O VAL A 44 -8.608 -3.723 2.737 1.00 0.77 O ATOM 649 CB VAL A 44 -7.237 -1.883 0.688 1.00 0.70 C ATOM 650 CG1 VAL A 44 -7.858 -3.117 0.029 1.00 0.78 C ATOM 651 CG2 VAL A 44 -7.304 -0.704 -0.287 1.00 0.60 C ATOM 0 H VAL A 44 -6.419 -0.229 2.492 1.00 0.57 H new ATOM 0 HA VAL A 44 -9.068 -1.344 1.697 1.00 0.58 H new ATOM 0 HB VAL A 44 -6.198 -2.088 0.947 1.00 0.70 H new ATOM 0 HG11 VAL A 44 -7.299 -3.368 -0.872 1.00 0.78 H new ATOM 0 HG12 VAL A 44 -7.823 -3.957 0.723 1.00 0.78 H new ATOM 0 HG13 VAL A 44 -8.895 -2.906 -0.234 1.00 0.78 H new ATOM 0 HG21 VAL A 44 -6.743 -0.946 -1.190 1.00 0.60 H new ATOM 0 HG22 VAL A 44 -8.344 -0.506 -0.548 1.00 0.60 H new ATOM 0 HG23 VAL A 44 -6.873 0.181 0.182 1.00 0.60 H new ATOM 661 N GLU A 45 -7.183 -2.553 3.967 1.00 1.10 N ATOM 662 CA GLU A 45 -7.061 -3.651 4.972 1.00 1.37 C ATOM 663 C GLU A 45 -8.430 -3.968 5.582 1.00 1.42 C ATOM 664 O GLU A 45 -8.958 -5.048 5.403 1.00 1.59 O ATOM 665 CB GLU A 45 -6.101 -3.211 6.076 1.00 1.71 C ATOM 666 CG GLU A 45 -5.963 -4.340 7.101 1.00 2.45 C ATOM 667 CD GLU A 45 -6.671 -3.937 8.396 1.00 3.75 C ATOM 668 OE1 GLU A 45 -7.876 -3.760 8.322 1.00 4.77 O ATOM 669 OE2 GLU A 45 -5.967 -3.827 9.386 1.00 3.92 O ATOM 0 H GLU A 45 -6.630 -1.718 4.161 1.00 1.10 H new ATOM 0 HA GLU A 45 -6.680 -4.546 4.481 1.00 1.37 H new ATOM 0 HB2 GLU A 45 -5.127 -2.967 5.652 1.00 1.71 H new ATOM 0 HB3 GLU A 45 -6.473 -2.308 6.560 1.00 1.71 H new ATOM 0 HG2 GLU A 45 -6.396 -5.259 6.707 1.00 2.45 H new ATOM 0 HG3 GLU A 45 -4.910 -4.542 7.297 1.00 2.45 H new ATOM 676 N LYS A 46 -8.976 -3.017 6.290 1.00 1.41 N ATOM 677 CA LYS A 46 -10.309 -3.246 6.921 1.00 1.50 C ATOM 678 C LYS A 46 -11.299 -3.797 5.887 1.00 1.29 C ATOM 679 O LYS A 46 -12.365 -4.266 6.234 1.00 1.45 O ATOM 680 CB LYS A 46 -10.835 -1.922 7.475 1.00 1.56 C ATOM 681 CG LYS A 46 -11.844 -2.208 8.589 1.00 2.80 C ATOM 682 CD LYS A 46 -12.805 -1.024 8.711 1.00 3.39 C ATOM 683 CE LYS A 46 -13.643 -1.186 9.980 1.00 4.16 C ATOM 684 NZ LYS A 46 -14.454 -2.434 9.915 1.00 5.31 N ATOM 0 H LYS A 46 -8.563 -2.100 6.458 1.00 1.41 H new ATOM 0 HA LYS A 46 -10.203 -3.971 7.728 1.00 1.50 H new ATOM 0 HB2 LYS A 46 -10.010 -1.322 7.860 1.00 1.56 H new ATOM 0 HB3 LYS A 46 -11.307 -1.343 6.681 1.00 1.56 H new ATOM 0 HG2 LYS A 46 -12.398 -3.121 8.369 1.00 2.80 H new ATOM 0 HG3 LYS A 46 -11.325 -2.370 9.534 1.00 2.80 H new ATOM 0 HD2 LYS A 46 -12.246 -0.089 8.747 1.00 3.39 H new ATOM 0 HD3 LYS A 46 -13.453 -0.975 7.836 1.00 3.39 H new ATOM 0 HE2 LYS A 46 -12.990 -1.215 10.852 1.00 4.16 H new ATOM 0 HE3 LYS A 46 -14.300 -0.325 10.101 1.00 4.16 H new ATOM 0 HZ1 LYS A 46 -15.183 -2.413 10.657 1.00 5.31 H new ATOM 0 HZ2 LYS A 46 -14.910 -2.503 8.983 1.00 5.31 H new ATOM 0 HZ3 LYS A 46 -13.836 -3.258 10.060 1.00 5.31 H new ATOM 698 N HIS A 47 -10.923 -3.726 4.641 1.00 1.04 N ATOM 699 CA HIS A 47 -11.830 -4.240 3.572 1.00 0.92 C ATOM 700 C HIS A 47 -11.464 -5.684 3.215 1.00 0.88 C ATOM 701 O HIS A 47 -12.326 -6.511 2.995 1.00 0.92 O ATOM 702 CB HIS A 47 -11.689 -3.358 2.333 1.00 0.69 C ATOM 703 CG HIS A 47 -13.007 -3.356 1.559 1.00 0.89 C ATOM 704 ND1 HIS A 47 -13.998 -2.637 1.831 1.00 1.07 N ATOM 705 CD2 HIS A 47 -13.384 -4.092 0.452 1.00 0.97 C ATOM 706 CE1 HIS A 47 -14.953 -2.840 1.018 1.00 1.27 C ATOM 707 NE2 HIS A 47 -14.650 -3.757 0.101 1.00 1.20 N ATOM 0 H HIS A 47 -10.037 -3.339 4.316 1.00 1.04 H new ATOM 0 HA HIS A 47 -12.859 -4.217 3.932 1.00 0.92 H new ATOM 0 HB2 HIS A 47 -11.424 -2.342 2.625 1.00 0.69 H new ATOM 0 HB3 HIS A 47 -10.883 -3.728 1.699 1.00 0.69 H new ATOM 0 HD2 HIS A 47 -12.767 -4.820 -0.054 1.00 0.97 H new ATOM 0 HE1 HIS A 47 -15.902 -2.327 1.065 1.00 1.27 H new ATOM 0 HE2 HIS A 47 -15.221 -4.114 -0.665 1.00 1.20 H new ATOM 715 N LEU A 48 -10.188 -5.955 3.164 1.00 0.81 N ATOM 716 CA LEU A 48 -9.745 -7.337 2.822 1.00 0.77 C ATOM 717 C LEU A 48 -10.490 -8.363 3.681 1.00 1.29 C ATOM 718 O LEU A 48 -10.604 -9.517 3.317 1.00 1.94 O ATOM 719 CB LEU A 48 -8.244 -7.456 3.075 1.00 0.69 C ATOM 720 CG LEU A 48 -7.491 -7.074 1.801 1.00 0.40 C ATOM 721 CD1 LEU A 48 -6.084 -6.603 2.170 1.00 0.92 C ATOM 722 CD2 LEU A 48 -7.389 -8.299 0.890 1.00 0.40 C ATOM 0 H LEU A 48 -9.439 -5.286 3.343 1.00 0.81 H new ATOM 0 HA LEU A 48 -9.964 -7.534 1.772 1.00 0.77 H new ATOM 0 HB2 LEU A 48 -7.948 -6.804 3.897 1.00 0.69 H new ATOM 0 HB3 LEU A 48 -7.992 -8.475 3.370 1.00 0.69 H new ATOM 0 HG LEU A 48 -8.023 -6.275 1.285 1.00 0.40 H new ATOM 0 HD11 LEU A 48 -5.543 -6.329 1.264 1.00 0.92 H new ATOM 0 HD12 LEU A 48 -6.151 -5.737 2.828 1.00 0.92 H new ATOM 0 HD13 LEU A 48 -5.554 -7.407 2.681 1.00 0.92 H new ATOM 0 HD21 LEU A 48 -6.853 -8.032 -0.020 1.00 0.40 H new ATOM 0 HD22 LEU A 48 -6.852 -9.094 1.408 1.00 0.40 H new ATOM 0 HD23 LEU A 48 -8.390 -8.646 0.633 1.00 0.40 H new