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 -39:sc= 0.246 USER MOD Single : A 23 HIS : no HD1:sc= -0.239 X(o=-0.24,f=0.0026) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -154:sc= -0.586 (180deg=-1.28) USER MOD Single : A 33 THR OG1 : rot -46:sc= 0.353 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0317 USER MOD Single : A 46 LYS NZ :NH3+ -156:sc= -0.216 (180deg=-1.07) USER MOD Single : A 47 HIS : no HD1:sc= -0.045 X(o=-0.045,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.266 1.599 -2.006 1.00 0.66 N ATOM 181 CA SER A 13 4.999 0.533 -2.750 1.00 0.59 C ATOM 182 C SER A 13 4.434 0.413 -4.194 1.00 0.58 C ATOM 183 O SER A 13 3.258 0.632 -4.408 1.00 0.59 O ATOM 184 CB SER A 13 4.805 -0.796 -2.021 1.00 0.46 C ATOM 185 OG SER A 13 3.400 -1.004 -2.044 1.00 1.41 O ATOM 0 HA SER A 13 6.058 0.784 -2.801 1.00 0.59 H new ATOM 0 HB2 SER A 13 5.336 -1.606 -2.521 1.00 0.46 H new ATOM 0 HB3 SER A 13 5.184 -0.749 -1.000 1.00 0.46 H new ATOM 0 HG SER A 13 2.941 -0.151 -1.897 1.00 1.41 H new ATOM 191 N PRO A 14 5.283 0.068 -5.166 1.00 0.64 N ATOM 192 CA PRO A 14 4.828 -0.076 -6.561 1.00 0.70 C ATOM 193 C PRO A 14 3.795 -1.207 -6.690 1.00 0.52 C ATOM 194 O PRO A 14 2.932 -1.168 -7.543 1.00 0.65 O ATOM 195 CB PRO A 14 6.086 -0.433 -7.362 1.00 0.82 C ATOM 196 CG PRO A 14 7.245 -0.633 -6.342 1.00 0.77 C ATOM 197 CD PRO A 14 6.725 -0.186 -4.965 1.00 0.72 C ATOM 0 HA PRO A 14 4.349 0.836 -6.917 1.00 0.70 H new ATOM 0 HB2 PRO A 14 5.926 -1.341 -7.944 1.00 0.82 H new ATOM 0 HB3 PRO A 14 6.329 0.360 -8.069 1.00 0.82 H new ATOM 0 HG2 PRO A 14 7.557 -1.677 -6.315 1.00 0.77 H new ATOM 0 HG3 PRO A 14 8.117 -0.047 -6.632 1.00 0.77 H new ATOM 0 HD2 PRO A 14 6.889 -0.957 -4.212 1.00 0.72 H new ATOM 0 HD3 PRO A 14 7.240 0.711 -4.621 1.00 0.72 H new ATOM 205 N ALA A 15 3.911 -2.188 -5.837 1.00 0.31 N ATOM 206 CA ALA A 15 2.961 -3.340 -5.906 1.00 0.12 C ATOM 207 C ALA A 15 1.553 -2.926 -5.455 1.00 0.07 C ATOM 208 O ALA A 15 0.636 -3.720 -5.493 1.00 0.23 O ATOM 209 CB ALA A 15 3.473 -4.460 -5.002 1.00 0.24 C ATOM 0 H ALA A 15 4.615 -2.244 -5.101 1.00 0.31 H new ATOM 0 HA ALA A 15 2.901 -3.681 -6.940 1.00 0.12 H new ATOM 0 HB1 ALA A 15 2.786 -5.305 -5.046 1.00 0.24 H new ATOM 0 HB2 ALA A 15 4.460 -4.777 -5.339 1.00 0.24 H new ATOM 0 HB3 ALA A 15 3.538 -4.098 -3.976 1.00 0.24 H new ATOM 215 N ILE A 16 1.406 -1.698 -5.040 1.00 0.23 N ATOM 216 CA ILE A 16 0.056 -1.243 -4.585 1.00 0.27 C ATOM 217 C ILE A 16 -0.919 -1.204 -5.768 1.00 0.34 C ATOM 218 O ILE A 16 -2.081 -0.890 -5.605 1.00 0.43 O ATOM 219 CB ILE A 16 0.171 0.153 -3.969 1.00 0.39 C ATOM 220 CG1 ILE A 16 -1.017 0.380 -3.026 1.00 0.43 C ATOM 221 CG2 ILE A 16 0.144 1.202 -5.082 1.00 0.74 C ATOM 222 CD1 ILE A 16 -0.935 1.792 -2.443 1.00 0.54 C ATOM 0 H ILE A 16 2.147 -0.998 -4.995 1.00 0.23 H new ATOM 0 HA ILE A 16 -0.322 -1.944 -3.841 1.00 0.27 H new ATOM 0 HB ILE A 16 1.105 0.238 -3.414 1.00 0.39 H new ATOM 0 HG12 ILE A 16 -1.955 0.251 -3.566 1.00 0.43 H new ATOM 0 HG13 ILE A 16 -1.006 -0.358 -2.224 1.00 0.43 H new ATOM 0 HG21 ILE A 16 0.226 2.198 -4.646 1.00 0.74 H new ATOM 0 HG22 ILE A 16 0.980 1.034 -5.761 1.00 0.74 H new ATOM 0 HG23 ILE A 16 -0.793 1.123 -5.633 1.00 0.74 H new ATOM 0 HD11 ILE A 16 -1.778 1.958 -1.772 1.00 0.54 H new ATOM 0 HD12 ILE A 16 -0.003 1.903 -1.889 1.00 0.54 H new ATOM 0 HD13 ILE A 16 -0.966 2.522 -3.252 1.00 0.54 H new ATOM 234 N ARG A 17 -0.426 -1.527 -6.932 1.00 0.56 N ATOM 235 CA ARG A 17 -1.312 -1.512 -8.135 1.00 0.67 C ATOM 236 C ARG A 17 -1.798 -2.930 -8.455 1.00 0.68 C ATOM 237 O ARG A 17 -2.972 -3.223 -8.359 1.00 0.90 O ATOM 238 CB ARG A 17 -0.528 -0.959 -9.324 1.00 0.71 C ATOM 239 CG ARG A 17 -0.539 0.570 -9.265 1.00 1.04 C ATOM 240 CD ARG A 17 -1.702 1.098 -10.109 1.00 2.37 C ATOM 241 NE ARG A 17 -1.288 1.125 -11.540 1.00 2.71 N ATOM 242 CZ ARG A 17 -1.978 0.451 -12.419 1.00 3.95 C ATOM 243 NH1 ARG A 17 -3.256 0.692 -12.536 1.00 4.96 N ATOM 244 NH2 ARG A 17 -1.368 -0.440 -13.151 1.00 4.45 N ATOM 0 H ARG A 17 0.542 -1.798 -7.104 1.00 0.56 H new ATOM 0 HA ARG A 17 -2.179 -0.882 -7.935 1.00 0.67 H new ATOM 0 HB2 ARG A 17 0.497 -1.329 -9.303 1.00 0.71 H new ATOM 0 HB3 ARG A 17 -0.971 -1.302 -10.259 1.00 0.71 H new ATOM 0 HG2 ARG A 17 -0.641 0.905 -8.233 1.00 1.04 H new ATOM 0 HG3 ARG A 17 0.406 0.967 -9.637 1.00 1.04 H new ATOM 0 HD2 ARG A 17 -2.578 0.462 -9.982 1.00 2.37 H new ATOM 0 HD3 ARG A 17 -1.983 2.098 -9.779 1.00 2.37 H new ATOM 0 HE ARG A 17 -0.473 1.665 -11.830 1.00 2.71 H new ATOM 0 HH11 ARG A 17 -3.698 1.397 -11.946 1.00 4.96 H new ATOM 0 HH12 ARG A 17 -3.812 0.175 -13.217 1.00 4.96 H new ATOM 0 HH21 ARG A 17 -0.368 -0.600 -13.031 1.00 4.45 H new ATOM 0 HH22 ARG A 17 -1.891 -0.976 -13.843 1.00 4.45 H new ATOM 258 N ARG A 18 -0.881 -3.778 -8.829 1.00 0.68 N ATOM 259 CA ARG A 18 -1.273 -5.180 -9.161 1.00 0.67 C ATOM 260 C ARG A 18 -1.970 -5.832 -7.964 1.00 0.64 C ATOM 261 O ARG A 18 -2.481 -6.930 -8.064 1.00 0.69 O ATOM 262 CB ARG A 18 -0.021 -5.976 -9.520 1.00 0.64 C ATOM 263 CG ARG A 18 0.695 -5.287 -10.682 1.00 0.52 C ATOM 264 CD ARG A 18 0.699 -6.220 -11.894 1.00 1.36 C ATOM 265 NE ARG A 18 1.533 -7.414 -11.582 1.00 1.76 N ATOM 266 CZ ARG A 18 2.438 -7.804 -12.437 1.00 2.01 C ATOM 267 NH1 ARG A 18 2.070 -8.535 -13.453 1.00 2.72 N ATOM 268 NH2 ARG A 18 3.679 -7.451 -12.247 1.00 2.02 N ATOM 0 H ARG A 18 0.113 -3.566 -8.919 1.00 0.68 H new ATOM 0 HA ARG A 18 -1.962 -5.171 -10.006 1.00 0.67 H new ATOM 0 HB2 ARG A 18 0.642 -6.044 -8.657 1.00 0.64 H new ATOM 0 HB3 ARG A 18 -0.290 -6.996 -9.796 1.00 0.64 H new ATOM 0 HG2 ARG A 18 0.194 -4.351 -10.930 1.00 0.52 H new ATOM 0 HG3 ARG A 18 1.717 -5.036 -10.398 1.00 0.52 H new ATOM 0 HD2 ARG A 18 -0.319 -6.525 -12.138 1.00 1.36 H new ATOM 0 HD3 ARG A 18 1.095 -5.702 -12.767 1.00 1.36 H new ATOM 0 HE ARG A 18 1.398 -7.922 -10.708 1.00 1.76 H new ATOM 0 HH11 ARG A 18 1.090 -8.792 -13.568 1.00 2.72 H new ATOM 0 HH12 ARG A 18 2.763 -8.850 -14.132 1.00 2.72 H new ATOM 0 HH21 ARG A 18 3.929 -6.879 -11.440 1.00 2.02 H new ATOM 0 HH22 ARG A 18 4.400 -7.747 -12.905 1.00 2.02 H new ATOM 282 N LEU A 19 -1.977 -5.142 -6.856 1.00 0.55 N ATOM 283 CA LEU A 19 -2.638 -5.711 -5.645 1.00 0.53 C ATOM 284 C LEU A 19 -4.155 -5.767 -5.849 1.00 0.52 C ATOM 285 O LEU A 19 -4.829 -6.600 -5.278 1.00 0.41 O ATOM 286 CB LEU A 19 -2.317 -4.832 -4.437 1.00 0.51 C ATOM 287 CG LEU A 19 -2.674 -5.588 -3.157 1.00 0.49 C ATOM 288 CD1 LEU A 19 -1.425 -6.297 -2.627 1.00 0.48 C ATOM 289 CD2 LEU A 19 -3.170 -4.593 -2.105 1.00 0.47 C ATOM 0 H LEU A 19 -1.559 -4.219 -6.736 1.00 0.55 H new ATOM 0 HA LEU A 19 -2.267 -6.722 -5.476 1.00 0.53 H new ATOM 0 HB2 LEU A 19 -1.259 -4.568 -4.435 1.00 0.51 H new ATOM 0 HB3 LEU A 19 -2.878 -3.899 -4.491 1.00 0.51 H new ATOM 0 HG LEU A 19 -3.453 -6.320 -3.368 1.00 0.49 H new ATOM 0 HD11 LEU A 19 -1.674 -6.838 -1.714 1.00 0.48 H new ATOM 0 HD12 LEU A 19 -1.059 -6.999 -3.377 1.00 0.48 H new ATOM 0 HD13 LEU A 19 -0.651 -5.560 -2.413 1.00 0.48 H new ATOM 0 HD21 LEU A 19 -3.426 -5.128 -1.190 1.00 0.47 H new ATOM 0 HD22 LEU A 19 -2.386 -3.866 -1.893 1.00 0.47 H new ATOM 0 HD23 LEU A 19 -4.052 -4.075 -2.481 1.00 0.47 H new ATOM 301 N LEU A 20 -4.659 -4.878 -6.660 1.00 0.69 N ATOM 302 CA LEU A 20 -6.131 -4.872 -6.913 1.00 0.70 C ATOM 303 C LEU A 20 -6.499 -6.000 -7.881 1.00 0.75 C ATOM 304 O LEU A 20 -7.317 -6.844 -7.573 1.00 0.99 O ATOM 305 CB LEU A 20 -6.532 -3.528 -7.521 1.00 0.78 C ATOM 306 CG LEU A 20 -5.919 -2.397 -6.692 1.00 0.97 C ATOM 307 CD1 LEU A 20 -6.352 -1.053 -7.283 1.00 1.03 C ATOM 308 CD2 LEU A 20 -6.420 -2.497 -5.250 1.00 1.35 C ATOM 0 H LEU A 20 -4.125 -4.163 -7.154 1.00 0.69 H new ATOM 0 HA LEU A 20 -6.659 -5.024 -5.972 1.00 0.70 H new ATOM 0 HB2 LEU A 20 -6.188 -3.466 -8.554 1.00 0.78 H new ATOM 0 HB3 LEU A 20 -7.618 -3.434 -7.540 1.00 0.78 H new ATOM 0 HG LEU A 20 -4.832 -2.476 -6.708 1.00 0.97 H new ATOM 0 HD11 LEU A 20 -5.919 -0.242 -6.698 1.00 1.03 H new ATOM 0 HD12 LEU A 20 -6.007 -0.981 -8.314 1.00 1.03 H new ATOM 0 HD13 LEU A 20 -7.439 -0.978 -7.259 1.00 1.03 H new ATOM 0 HD21 LEU A 20 -5.985 -1.693 -4.657 1.00 1.35 H new ATOM 0 HD22 LEU A 20 -7.507 -2.412 -5.236 1.00 1.35 H new ATOM 0 HD23 LEU A 20 -6.126 -3.458 -4.829 1.00 1.35 H new ATOM 320 N ALA A 21 -5.886 -5.987 -9.032 1.00 0.82 N ATOM 321 CA ALA A 21 -6.185 -7.052 -10.034 1.00 0.84 C ATOM 322 C ALA A 21 -6.044 -8.436 -9.391 1.00 0.83 C ATOM 323 O ALA A 21 -6.740 -9.364 -9.750 1.00 0.97 O ATOM 324 CB ALA A 21 -5.207 -6.930 -11.200 1.00 0.91 C ATOM 0 H ALA A 21 -5.197 -5.293 -9.322 1.00 0.82 H new ATOM 0 HA ALA A 21 -7.207 -6.932 -10.393 1.00 0.84 H new ATOM 0 HB1 ALA A 21 -5.420 -7.705 -11.936 1.00 0.91 H new ATOM 0 HB2 ALA A 21 -5.315 -5.950 -11.664 1.00 0.91 H new ATOM 0 HB3 ALA A 21 -4.187 -7.048 -10.833 1.00 0.91 H new ATOM 330 N GLU A 22 -5.142 -8.545 -8.451 1.00 0.75 N ATOM 331 CA GLU A 22 -4.944 -9.861 -7.777 1.00 0.72 C ATOM 332 C GLU A 22 -6.219 -10.270 -7.030 1.00 0.72 C ATOM 333 O GLU A 22 -6.659 -11.399 -7.125 1.00 0.87 O ATOM 334 CB GLU A 22 -3.785 -9.749 -6.786 1.00 0.70 C ATOM 335 CG GLU A 22 -3.138 -11.126 -6.615 1.00 0.71 C ATOM 336 CD GLU A 22 -2.181 -11.098 -5.419 1.00 0.67 C ATOM 337 OE1 GLU A 22 -2.211 -10.096 -4.723 1.00 1.61 O ATOM 338 OE2 GLU A 22 -1.475 -12.081 -5.269 1.00 1.25 O ATOM 0 H GLU A 22 -4.540 -7.789 -8.124 1.00 0.75 H new ATOM 0 HA GLU A 22 -4.717 -10.618 -8.528 1.00 0.72 H new ATOM 0 HB2 GLU A 22 -3.050 -9.030 -7.147 1.00 0.70 H new ATOM 0 HB3 GLU A 22 -4.146 -9.381 -5.825 1.00 0.70 H new ATOM 0 HG2 GLU A 22 -3.906 -11.884 -6.461 1.00 0.71 H new ATOM 0 HG3 GLU A 22 -2.597 -11.400 -7.521 1.00 0.71 H new ATOM 345 N HIS A 23 -6.783 -9.339 -6.305 1.00 0.57 N ATOM 346 CA HIS A 23 -8.031 -9.648 -5.543 1.00 0.58 C ATOM 347 C HIS A 23 -9.248 -9.066 -6.270 1.00 0.53 C ATOM 348 O HIS A 23 -10.344 -9.058 -5.745 1.00 0.55 O ATOM 349 CB HIS A 23 -7.927 -9.037 -4.146 1.00 0.54 C ATOM 350 CG HIS A 23 -6.560 -9.376 -3.547 1.00 0.62 C ATOM 351 ND1 HIS A 23 -6.146 -10.536 -3.314 1.00 0.74 N ATOM 352 CD2 HIS A 23 -5.534 -8.538 -3.154 1.00 0.62 C ATOM 353 CE1 HIS A 23 -4.975 -10.518 -2.818 1.00 0.81 C ATOM 354 NE2 HIS A 23 -4.504 -9.282 -2.680 1.00 0.75 N ATOM 0 H HIS A 23 -6.437 -8.384 -6.207 1.00 0.57 H new ATOM 0 HA HIS A 23 -8.150 -10.729 -5.466 1.00 0.58 H new ATOM 0 HB2 HIS A 23 -8.056 -7.956 -4.199 1.00 0.54 H new ATOM 0 HB3 HIS A 23 -8.722 -9.422 -3.508 1.00 0.54 H new ATOM 0 HD2 HIS A 23 -5.550 -7.460 -3.215 1.00 0.62 H new ATOM 0 HE1 HIS A 23 -4.426 -11.405 -2.540 1.00 0.81 H new ATOM 0 HE2 HIS A 23 -3.603 -8.974 -2.313 1.00 0.75 H new ATOM 362 N ASN A 24 -9.025 -8.590 -7.465 1.00 0.67 N ATOM 363 CA ASN A 24 -10.155 -8.005 -8.247 1.00 0.63 C ATOM 364 C ASN A 24 -11.001 -7.087 -7.361 1.00 0.57 C ATOM 365 O ASN A 24 -12.215 -7.099 -7.433 1.00 1.01 O ATOM 366 CB ASN A 24 -11.027 -9.138 -8.786 1.00 0.68 C ATOM 367 CG ASN A 24 -10.202 -10.001 -9.744 1.00 0.97 C ATOM 368 OD1 ASN A 24 -9.403 -10.817 -9.329 1.00 1.96 O ATOM 369 ND2 ASN A 24 -10.365 -9.853 -11.030 1.00 1.46 N ATOM 0 H ASN A 24 -8.118 -8.580 -7.932 1.00 0.67 H new ATOM 0 HA ASN A 24 -9.751 -7.418 -9.072 1.00 0.63 H new ATOM 0 HB2 ASN A 24 -11.403 -9.746 -7.963 1.00 0.68 H new ATOM 0 HB3 ASN A 24 -11.895 -8.729 -9.303 1.00 0.68 H new ATOM 0 HD21 ASN A 24 -9.823 -10.421 -11.681 1.00 1.46 H new ATOM 0 HD22 ASN A 24 -11.034 -9.170 -11.384 1.00 1.46 H new ATOM 376 N LEU A 25 -10.342 -6.307 -6.545 1.00 0.39 N ATOM 377 CA LEU A 25 -11.092 -5.378 -5.645 1.00 0.38 C ATOM 378 C LEU A 25 -11.101 -3.964 -6.234 1.00 0.60 C ATOM 379 O LEU A 25 -10.103 -3.494 -6.743 1.00 0.78 O ATOM 380 CB LEU A 25 -10.415 -5.356 -4.274 1.00 0.45 C ATOM 381 CG LEU A 25 -11.035 -6.445 -3.385 1.00 0.19 C ATOM 382 CD1 LEU A 25 -10.177 -6.617 -2.131 1.00 0.35 C ATOM 383 CD2 LEU A 25 -12.457 -6.038 -2.968 1.00 0.46 C ATOM 0 H LEU A 25 -9.326 -6.272 -6.462 1.00 0.39 H new ATOM 0 HA LEU A 25 -12.121 -5.725 -5.546 1.00 0.38 H new ATOM 0 HB2 LEU A 25 -9.344 -5.525 -4.382 1.00 0.45 H new ATOM 0 HB3 LEU A 25 -10.539 -4.377 -3.810 1.00 0.45 H new ATOM 0 HG LEU A 25 -11.078 -7.381 -3.942 1.00 0.19 H new ATOM 0 HD11 LEU A 25 -10.612 -7.389 -1.496 1.00 0.35 H new ATOM 0 HD12 LEU A 25 -9.167 -6.910 -2.418 1.00 0.35 H new ATOM 0 HD13 LEU A 25 -10.140 -5.675 -1.584 1.00 0.35 H new ATOM 0 HD21 LEU A 25 -12.888 -6.816 -2.338 1.00 0.46 H new ATOM 0 HD22 LEU A 25 -12.419 -5.101 -2.412 1.00 0.46 H new ATOM 0 HD23 LEU A 25 -13.074 -5.908 -3.857 1.00 0.46 H new ATOM 395 N ASP A 26 -12.231 -3.315 -6.152 1.00 0.64 N ATOM 396 CA ASP A 26 -12.325 -1.931 -6.704 1.00 0.89 C ATOM 397 C ASP A 26 -11.944 -0.905 -5.631 1.00 1.00 C ATOM 398 O ASP A 26 -12.601 -0.794 -4.615 1.00 1.00 O ATOM 399 CB ASP A 26 -13.757 -1.674 -7.169 1.00 1.00 C ATOM 400 CG ASP A 26 -13.929 -2.205 -8.594 1.00 1.44 C ATOM 401 OD1 ASP A 26 -13.472 -1.511 -9.489 1.00 2.57 O ATOM 402 OD2 ASP A 26 -14.507 -3.273 -8.708 1.00 1.07 O ATOM 0 H ASP A 26 -13.086 -3.678 -5.731 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.638 -1.833 -7.544 1.00 0.89 H new ATOM 0 HB2 ASP A 26 -14.463 -2.164 -6.498 1.00 1.00 H new ATOM 0 HB3 ASP A 26 -13.976 -0.607 -7.137 1.00 1.00 H new ATOM 407 N ALA A 27 -10.890 -0.176 -5.880 1.00 1.10 N ATOM 408 CA ALA A 27 -10.454 0.847 -4.885 1.00 1.23 C ATOM 409 C ALA A 27 -11.546 1.906 -4.704 1.00 1.32 C ATOM 410 O ALA A 27 -11.599 2.580 -3.694 1.00 1.37 O ATOM 411 CB ALA A 27 -9.174 1.514 -5.383 1.00 1.32 C ATOM 0 H ALA A 27 -10.316 -0.243 -6.721 1.00 1.10 H new ATOM 0 HA ALA A 27 -10.271 0.362 -3.926 1.00 1.23 H new ATOM 0 HB1 ALA A 27 -8.849 2.263 -4.661 1.00 1.32 H new ATOM 0 HB2 ALA A 27 -8.394 0.762 -5.501 1.00 1.32 H new ATOM 0 HB3 ALA A 27 -9.364 1.994 -6.343 1.00 1.32 H new ATOM 417 N SER A 28 -12.393 2.033 -5.688 1.00 1.36 N ATOM 418 CA SER A 28 -13.486 3.043 -5.588 1.00 1.47 C ATOM 419 C SER A 28 -14.542 2.580 -4.579 1.00 1.18 C ATOM 420 O SER A 28 -15.248 3.382 -4.001 1.00 1.08 O ATOM 421 CB SER A 28 -14.135 3.218 -6.959 1.00 1.91 C ATOM 422 OG SER A 28 -13.238 4.066 -7.662 1.00 3.19 O ATOM 0 H SER A 28 -12.377 1.487 -6.550 1.00 1.36 H new ATOM 0 HA SER A 28 -13.068 3.992 -5.252 1.00 1.47 H new ATOM 0 HB2 SER A 28 -14.259 2.261 -7.466 1.00 1.91 H new ATOM 0 HB3 SER A 28 -15.125 3.666 -6.877 1.00 1.91 H new ATOM 0 HG SER A 28 -13.583 4.230 -8.565 1.00 3.19 H new ATOM 428 N ALA A 29 -14.626 1.292 -4.389 1.00 1.17 N ATOM 429 CA ALA A 29 -15.630 0.758 -3.422 1.00 1.20 C ATOM 430 C ALA A 29 -15.131 0.948 -1.986 1.00 0.93 C ATOM 431 O ALA A 29 -15.887 0.825 -1.042 1.00 1.22 O ATOM 432 CB ALA A 29 -15.843 -0.730 -3.694 1.00 1.54 C ATOM 0 H ALA A 29 -14.050 0.591 -4.855 1.00 1.17 H new ATOM 0 HA ALA A 29 -16.570 1.297 -3.544 1.00 1.20 H new ATOM 0 HB1 ALA A 29 -16.575 -1.127 -2.991 1.00 1.54 H new ATOM 0 HB2 ALA A 29 -16.207 -0.865 -4.713 1.00 1.54 H new ATOM 0 HB3 ALA A 29 -14.899 -1.261 -3.573 1.00 1.54 H new ATOM 438 N ILE A 30 -13.868 1.247 -1.852 1.00 0.58 N ATOM 439 CA ILE A 30 -13.300 1.448 -0.486 1.00 0.45 C ATOM 440 C ILE A 30 -13.342 2.934 -0.114 1.00 0.49 C ATOM 441 O ILE A 30 -13.110 3.791 -0.944 1.00 0.36 O ATOM 442 CB ILE A 30 -11.846 0.958 -0.472 1.00 0.27 C ATOM 443 CG1 ILE A 30 -11.780 -0.487 -1.011 1.00 0.49 C ATOM 444 CG2 ILE A 30 -11.290 1.014 0.963 1.00 0.53 C ATOM 445 CD1 ILE A 30 -12.752 -1.388 -0.235 1.00 0.82 C ATOM 0 H ILE A 30 -13.208 1.360 -2.622 1.00 0.58 H new ATOM 0 HA ILE A 30 -13.889 0.885 0.238 1.00 0.45 H new ATOM 0 HB ILE A 30 -11.242 1.603 -1.110 1.00 0.27 H new ATOM 0 HG12 ILE A 30 -12.030 -0.499 -2.072 1.00 0.49 H new ATOM 0 HG13 ILE A 30 -10.764 -0.871 -0.919 1.00 0.49 H new ATOM 0 HG21 ILE A 30 -10.257 0.665 0.967 1.00 0.53 H new ATOM 0 HG22 ILE A 30 -11.328 2.040 1.328 1.00 0.53 H new ATOM 0 HG23 ILE A 30 -11.891 0.376 1.611 1.00 0.53 H new ATOM 0 HD11 ILE A 30 -12.696 -2.404 -0.625 1.00 0.82 H new ATOM 0 HD12 ILE A 30 -12.483 -1.389 0.821 1.00 0.82 H new ATOM 0 HD13 ILE A 30 -13.768 -1.011 -0.350 1.00 0.82 H new ATOM 457 N LYS A 31 -13.637 3.206 1.127 1.00 0.93 N ATOM 458 CA LYS A 31 -13.699 4.628 1.571 1.00 1.23 C ATOM 459 C LYS A 31 -12.319 5.096 2.044 1.00 1.44 C ATOM 460 O LYS A 31 -11.649 4.409 2.790 1.00 1.59 O ATOM 461 CB LYS A 31 -14.699 4.749 2.719 1.00 1.61 C ATOM 462 CG LYS A 31 -16.054 4.207 2.262 1.00 2.17 C ATOM 463 CD LYS A 31 -17.164 4.906 3.050 1.00 2.26 C ATOM 464 CE LYS A 31 -16.937 4.678 4.545 1.00 2.34 C ATOM 465 NZ LYS A 31 -16.577 3.254 4.806 1.00 3.63 N ATOM 0 H LYS A 31 -13.836 2.512 1.848 1.00 0.93 H new ATOM 0 HA LYS A 31 -14.014 5.252 0.735 1.00 1.23 H new ATOM 0 HB2 LYS A 31 -14.345 4.192 3.587 1.00 1.61 H new ATOM 0 HB3 LYS A 31 -14.795 5.790 3.026 1.00 1.61 H new ATOM 0 HG2 LYS A 31 -16.186 4.378 1.194 1.00 2.17 H new ATOM 0 HG3 LYS A 31 -16.101 3.130 2.421 1.00 2.17 H new ATOM 0 HD2 LYS A 31 -17.167 5.973 2.829 1.00 2.26 H new ATOM 0 HD3 LYS A 31 -18.138 4.516 2.754 1.00 2.26 H new ATOM 0 HE2 LYS A 31 -16.142 5.332 4.902 1.00 2.34 H new ATOM 0 HE3 LYS A 31 -17.838 4.939 5.100 1.00 2.34 H new ATOM 0 HZ1 LYS A 31 -16.849 3.000 5.777 1.00 3.63 H new ATOM 0 HZ2 LYS A 31 -17.079 2.640 4.134 1.00 3.63 H new ATOM 0 HZ3 LYS A 31 -15.551 3.128 4.690 1.00 3.63 H new ATOM 479 N GLY A 32 -11.925 6.258 1.599 1.00 1.54 N ATOM 480 CA GLY A 32 -10.595 6.787 2.013 1.00 1.84 C ATOM 481 C GLY A 32 -10.719 7.568 3.322 1.00 2.49 C ATOM 482 O GLY A 32 -11.805 7.765 3.830 1.00 3.74 O ATOM 0 H GLY A 32 -12.461 6.859 0.973 1.00 1.54 H new ATOM 0 HA2 GLY A 32 -9.891 5.964 2.138 1.00 1.84 H new ATOM 0 HA3 GLY A 32 -10.194 7.433 1.232 1.00 1.84 H new ATOM 486 N THR A 33 -9.603 8.000 3.840 1.00 1.74 N ATOM 487 CA THR A 33 -9.638 8.770 5.117 1.00 2.31 C ATOM 488 C THR A 33 -8.496 9.790 5.152 1.00 2.31 C ATOM 489 O THR A 33 -8.158 10.312 6.196 1.00 2.88 O ATOM 490 CB THR A 33 -9.493 7.798 6.291 1.00 2.40 C ATOM 491 OG1 THR A 33 -8.314 7.054 6.003 1.00 1.81 O ATOM 492 CG2 THR A 33 -10.624 6.773 6.314 1.00 2.75 C ATOM 0 H THR A 33 -8.676 7.856 3.440 1.00 1.74 H new ATOM 0 HA THR A 33 -10.586 9.303 5.190 1.00 2.31 H new ATOM 0 HB THR A 33 -9.486 8.349 7.231 1.00 2.40 H new ATOM 0 HG1 THR A 33 -8.330 6.765 5.067 1.00 1.81 H new ATOM 0 HG21 THR A 33 -10.488 6.100 7.161 1.00 2.75 H new ATOM 0 HG22 THR A 33 -11.580 7.288 6.410 1.00 2.75 H new ATOM 0 HG23 THR A 33 -10.613 6.198 5.388 1.00 2.75 H new ATOM 500 N GLY A 34 -7.925 10.051 4.009 1.00 1.88 N ATOM 501 CA GLY A 34 -6.807 11.035 3.958 1.00 2.15 C ATOM 502 C GLY A 34 -7.250 12.372 4.553 1.00 2.82 C ATOM 503 O GLY A 34 -8.426 12.605 4.755 1.00 2.96 O ATOM 0 H GLY A 34 -8.181 9.630 3.116 1.00 1.88 H new ATOM 0 HA2 GLY A 34 -5.949 10.650 4.509 1.00 2.15 H new ATOM 0 HA3 GLY A 34 -6.485 11.177 2.926 1.00 2.15 H new ATOM 507 N VAL A 35 -6.301 13.224 4.821 1.00 3.28 N ATOM 508 CA VAL A 35 -6.653 14.553 5.404 1.00 3.96 C ATOM 509 C VAL A 35 -7.627 15.292 4.481 1.00 4.29 C ATOM 510 O VAL A 35 -8.502 16.001 4.938 1.00 5.70 O ATOM 511 CB VAL A 35 -5.380 15.379 5.569 1.00 4.31 C ATOM 512 CG1 VAL A 35 -5.749 16.786 6.043 1.00 4.91 C ATOM 513 CG2 VAL A 35 -4.481 14.715 6.615 1.00 4.14 C ATOM 0 H VAL A 35 -5.306 13.063 4.665 1.00 3.28 H new ATOM 0 HA VAL A 35 -7.129 14.407 6.374 1.00 3.96 H new ATOM 0 HB VAL A 35 -4.855 15.438 4.616 1.00 4.31 H new ATOM 0 HG11 VAL A 35 -4.842 17.379 6.162 1.00 4.91 H new ATOM 0 HG12 VAL A 35 -6.398 17.259 5.307 1.00 4.91 H new ATOM 0 HG13 VAL A 35 -6.270 16.723 6.999 1.00 4.91 H new ATOM 0 HG21 VAL A 35 -3.570 15.301 6.737 1.00 4.14 H new ATOM 0 HG22 VAL A 35 -5.009 14.662 7.567 1.00 4.14 H new ATOM 0 HG23 VAL A 35 -4.223 13.708 6.287 1.00 4.14 H new ATOM 523 N GLY A 36 -7.455 15.108 3.199 1.00 3.00 N ATOM 524 CA GLY A 36 -8.360 15.791 2.231 1.00 3.22 C ATOM 525 C GLY A 36 -9.483 14.847 1.795 1.00 3.46 C ATOM 526 O GLY A 36 -10.637 15.226 1.760 1.00 4.48 O ATOM 0 H GLY A 36 -6.733 14.519 2.783 1.00 3.00 H new ATOM 0 HA2 GLY A 36 -8.784 16.685 2.688 1.00 3.22 H new ATOM 0 HA3 GLY A 36 -7.792 16.118 1.360 1.00 3.22 H new ATOM 530 N GLY A 37 -9.119 13.636 1.472 1.00 2.52 N ATOM 531 CA GLY A 37 -10.151 12.650 1.037 1.00 2.67 C ATOM 532 C GLY A 37 -9.592 11.737 -0.057 1.00 2.57 C ATOM 533 O GLY A 37 -10.308 11.322 -0.946 1.00 2.74 O ATOM 0 H GLY A 37 -8.160 13.288 1.490 1.00 2.52 H new ATOM 0 HA2 GLY A 37 -10.473 12.051 1.889 1.00 2.67 H new ATOM 0 HA3 GLY A 37 -11.031 13.175 0.666 1.00 2.67 H new ATOM 537 N ARG A 38 -8.322 11.444 0.033 1.00 2.32 N ATOM 538 CA ARG A 38 -7.697 10.558 -0.995 1.00 2.26 C ATOM 539 C ARG A 38 -7.604 9.122 -0.469 1.00 1.98 C ATOM 540 O ARG A 38 -7.731 8.884 0.716 1.00 2.03 O ATOM 541 CB ARG A 38 -6.294 11.075 -1.314 1.00 2.16 C ATOM 542 CG ARG A 38 -5.337 10.651 -0.200 1.00 2.84 C ATOM 543 CD ARG A 38 -4.172 11.642 -0.135 1.00 3.05 C ATOM 544 NE ARG A 38 -3.504 11.691 -1.467 1.00 1.99 N ATOM 545 CZ ARG A 38 -2.744 12.709 -1.765 1.00 2.22 C ATOM 546 NH1 ARG A 38 -1.666 12.920 -1.060 1.00 2.82 N ATOM 547 NH2 ARG A 38 -3.089 13.483 -2.758 1.00 2.56 N ATOM 0 H ARG A 38 -7.695 11.775 0.766 1.00 2.32 H new ATOM 0 HA ARG A 38 -8.310 10.565 -1.896 1.00 2.26 H new ATOM 0 HB2 ARG A 38 -5.956 10.678 -2.271 1.00 2.16 H new ATOM 0 HB3 ARG A 38 -6.306 12.161 -1.406 1.00 2.16 H new ATOM 0 HG2 ARG A 38 -5.861 10.624 0.755 1.00 2.84 H new ATOM 0 HG3 ARG A 38 -4.964 9.644 -0.388 1.00 2.84 H new ATOM 0 HD2 ARG A 38 -4.534 12.632 0.141 1.00 3.05 H new ATOM 0 HD3 ARG A 38 -3.460 11.337 0.632 1.00 3.05 H new ATOM 0 HE ARG A 38 -3.640 10.936 -2.139 1.00 1.99 H new ATOM 0 HH11 ARG A 38 -1.429 12.294 -0.290 1.00 2.82 H new ATOM 0 HH12 ARG A 38 -1.060 13.711 -1.279 1.00 2.82 H new ATOM 0 HH21 ARG A 38 -3.940 13.287 -3.286 1.00 2.56 H new ATOM 0 HH22 ARG A 38 -2.508 14.284 -3.006 1.00 2.56 H new ATOM 561 N LEU A 39 -7.386 8.196 -1.361 1.00 1.71 N ATOM 562 CA LEU A 39 -7.282 6.771 -0.929 1.00 1.44 C ATOM 563 C LEU A 39 -5.826 6.426 -0.595 1.00 1.37 C ATOM 564 O LEU A 39 -4.909 6.988 -1.158 1.00 1.84 O ATOM 565 CB LEU A 39 -7.775 5.869 -2.062 1.00 1.37 C ATOM 566 CG LEU A 39 -7.970 4.438 -1.532 1.00 1.32 C ATOM 567 CD1 LEU A 39 -9.146 4.396 -0.543 1.00 1.43 C ATOM 568 CD2 LEU A 39 -8.271 3.506 -2.706 1.00 1.18 C ATOM 0 H LEU A 39 -7.276 8.360 -2.362 1.00 1.71 H new ATOM 0 HA LEU A 39 -7.893 6.618 -0.039 1.00 1.44 H new ATOM 0 HB2 LEU A 39 -8.714 6.251 -2.462 1.00 1.37 H new ATOM 0 HB3 LEU A 39 -7.056 5.870 -2.881 1.00 1.37 H new ATOM 0 HG LEU A 39 -7.061 4.119 -1.022 1.00 1.32 H new ATOM 0 HD11 LEU A 39 -9.275 3.378 -0.174 1.00 1.43 H new ATOM 0 HD12 LEU A 39 -8.941 5.062 0.295 1.00 1.43 H new ATOM 0 HD13 LEU A 39 -10.057 4.717 -1.047 1.00 1.43 H new ATOM 0 HD21 LEU A 39 -8.410 2.490 -2.337 1.00 1.18 H new ATOM 0 HD22 LEU A 39 -9.179 3.837 -3.210 1.00 1.18 H new ATOM 0 HD23 LEU A 39 -7.438 3.526 -3.409 1.00 1.18 H new ATOM 580 N THR A 40 -5.649 5.507 0.314 1.00 0.93 N ATOM 581 CA THR A 40 -4.262 5.113 0.696 1.00 0.81 C ATOM 582 C THR A 40 -4.218 3.624 1.058 1.00 0.76 C ATOM 583 O THR A 40 -5.113 2.874 0.720 1.00 0.77 O ATOM 584 CB THR A 40 -3.817 5.944 1.903 1.00 0.76 C ATOM 585 OG1 THR A 40 -4.329 5.246 3.033 1.00 0.53 O ATOM 586 CG2 THR A 40 -4.501 7.310 1.926 1.00 1.13 C ATOM 0 H THR A 40 -6.396 5.016 0.805 1.00 0.93 H new ATOM 0 HA THR A 40 -3.593 5.293 -0.146 1.00 0.81 H new ATOM 0 HB THR A 40 -2.736 6.081 1.883 1.00 0.76 H new ATOM 0 HG1 THR A 40 -4.080 5.723 3.852 1.00 0.53 H new ATOM 0 HG21 THR A 40 -4.162 7.872 2.796 1.00 1.13 H new ATOM 0 HG22 THR A 40 -4.249 7.858 1.018 1.00 1.13 H new ATOM 0 HG23 THR A 40 -5.581 7.175 1.980 1.00 1.13 H new ATOM 594 N ARG A 41 -3.178 3.229 1.738 1.00 0.77 N ATOM 595 CA ARG A 41 -3.062 1.795 2.134 1.00 0.78 C ATOM 596 C ARG A 41 -3.596 1.598 3.555 1.00 0.87 C ATOM 597 O ARG A 41 -3.975 0.508 3.933 1.00 0.94 O ATOM 598 CB ARG A 41 -1.594 1.377 2.079 1.00 0.77 C ATOM 599 CG ARG A 41 -1.424 0.047 2.815 1.00 1.35 C ATOM 600 CD ARG A 41 -0.119 -0.613 2.366 1.00 0.73 C ATOM 601 NE ARG A 41 0.459 -1.370 3.511 1.00 1.40 N ATOM 602 CZ ARG A 41 1.046 -0.719 4.478 1.00 2.37 C ATOM 603 NH1 ARG A 41 2.312 -0.424 4.363 1.00 2.71 N ATOM 604 NH2 ARG A 41 0.347 -0.385 5.528 1.00 3.41 N ATOM 0 H ARG A 41 -2.409 3.830 2.035 1.00 0.77 H new ATOM 0 HA ARG A 41 -3.647 1.183 1.448 1.00 0.78 H new ATOM 0 HB2 ARG A 41 -1.270 1.277 1.043 1.00 0.77 H new ATOM 0 HB3 ARG A 41 -0.968 2.143 2.537 1.00 0.77 H new ATOM 0 HG2 ARG A 41 -1.410 0.213 3.892 1.00 1.35 H new ATOM 0 HG3 ARG A 41 -2.269 -0.609 2.605 1.00 1.35 H new ATOM 0 HD2 ARG A 41 -0.305 -1.283 1.527 1.00 0.73 H new ATOM 0 HD3 ARG A 41 0.586 0.143 2.020 1.00 0.73 H new ATOM 0 HE ARG A 41 0.397 -2.388 3.539 1.00 1.40 H new ATOM 0 HH11 ARG A 41 2.826 -0.702 3.527 1.00 2.71 H new ATOM 0 HH12 ARG A 41 2.787 0.084 5.109 1.00 2.71 H new ATOM 0 HH21 ARG A 41 -0.641 -0.633 5.583 1.00 3.41 H new ATOM 0 HH22 ARG A 41 0.788 0.124 6.294 1.00 3.41 H new ATOM 618 N GLU A 42 -3.613 2.660 4.312 1.00 0.91 N ATOM 619 CA GLU A 42 -4.118 2.555 5.712 1.00 1.01 C ATOM 620 C GLU A 42 -5.645 2.417 5.710 1.00 0.98 C ATOM 621 O GLU A 42 -6.283 2.557 6.734 1.00 1.21 O ATOM 622 CB GLU A 42 -3.717 3.815 6.481 1.00 1.07 C ATOM 623 CG GLU A 42 -4.245 3.724 7.914 1.00 2.18 C ATOM 624 CD GLU A 42 -3.248 4.391 8.863 1.00 2.26 C ATOM 625 OE1 GLU A 42 -2.907 5.527 8.578 1.00 2.70 O ATOM 626 OE2 GLU A 42 -2.883 3.727 9.819 1.00 2.53 O ATOM 0 H GLU A 42 -3.302 3.589 4.026 1.00 0.91 H new ATOM 0 HA GLU A 42 -3.686 1.676 6.190 1.00 1.01 H new ATOM 0 HB2 GLU A 42 -2.632 3.921 6.487 1.00 1.07 H new ATOM 0 HB3 GLU A 42 -4.121 4.699 5.988 1.00 1.07 H new ATOM 0 HG2 GLU A 42 -5.217 4.212 7.987 1.00 2.18 H new ATOM 0 HG3 GLU A 42 -4.390 2.681 8.195 1.00 2.18 H new ATOM 633 N ASP A 43 -6.193 2.144 4.552 1.00 0.76 N ATOM 634 CA ASP A 43 -7.679 1.991 4.447 1.00 0.83 C ATOM 635 C ASP A 43 -8.024 0.693 3.710 1.00 0.66 C ATOM 636 O ASP A 43 -8.884 -0.054 4.133 1.00 0.73 O ATOM 637 CB ASP A 43 -8.248 3.180 3.674 1.00 1.07 C ATOM 638 CG ASP A 43 -8.121 4.447 4.524 1.00 1.23 C ATOM 639 OD1 ASP A 43 -7.806 4.288 5.692 1.00 2.26 O ATOM 640 OD2 ASP A 43 -8.347 5.504 3.957 1.00 0.89 O ATOM 0 H ASP A 43 -5.680 2.021 3.679 1.00 0.76 H new ATOM 0 HA ASP A 43 -8.110 1.955 5.448 1.00 0.83 H new ATOM 0 HB2 ASP A 43 -7.713 3.305 2.733 1.00 1.07 H new ATOM 0 HB3 ASP A 43 -9.294 2.999 3.425 1.00 1.07 H new ATOM 645 N VAL A 44 -7.345 0.455 2.622 1.00 0.61 N ATOM 646 CA VAL A 44 -7.620 -0.790 1.845 1.00 0.54 C ATOM 647 C VAL A 44 -7.209 -2.022 2.657 1.00 0.44 C ATOM 648 O VAL A 44 -7.679 -3.115 2.412 1.00 0.42 O ATOM 649 CB VAL A 44 -6.826 -0.750 0.539 1.00 0.74 C ATOM 650 CG1 VAL A 44 -6.907 -2.118 -0.142 1.00 0.86 C ATOM 651 CG2 VAL A 44 -7.427 0.310 -0.386 1.00 0.59 C ATOM 0 H VAL A 44 -6.619 1.060 2.239 1.00 0.61 H new ATOM 0 HA VAL A 44 -8.687 -0.851 1.629 1.00 0.54 H new ATOM 0 HB VAL A 44 -5.785 -0.505 0.750 1.00 0.74 H new ATOM 0 HG11 VAL A 44 -6.342 -2.095 -1.074 1.00 0.86 H new ATOM 0 HG12 VAL A 44 -6.488 -2.878 0.517 1.00 0.86 H new ATOM 0 HG13 VAL A 44 -7.949 -2.357 -0.355 1.00 0.86 H new ATOM 0 HG21 VAL A 44 -6.863 0.341 -1.318 1.00 0.59 H new ATOM 0 HG22 VAL A 44 -8.466 0.060 -0.599 1.00 0.59 H new ATOM 0 HG23 VAL A 44 -7.380 1.285 0.099 1.00 0.59 H new ATOM 661 N GLU A 45 -6.339 -1.817 3.608 1.00 0.50 N ATOM 662 CA GLU A 45 -5.885 -2.964 4.446 1.00 0.40 C ATOM 663 C GLU A 45 -7.036 -3.467 5.325 1.00 0.29 C ATOM 664 O GLU A 45 -7.361 -4.637 5.317 1.00 0.14 O ATOM 665 CB GLU A 45 -4.730 -2.506 5.336 1.00 0.43 C ATOM 666 CG GLU A 45 -3.658 -3.596 5.370 1.00 0.62 C ATOM 667 CD GLU A 45 -2.699 -3.324 6.529 1.00 0.97 C ATOM 668 OE1 GLU A 45 -2.092 -2.266 6.492 1.00 1.97 O ATOM 669 OE2 GLU A 45 -2.626 -4.189 7.387 1.00 1.37 O ATOM 0 H GLU A 45 -5.926 -0.914 3.840 1.00 0.50 H new ATOM 0 HA GLU A 45 -5.557 -3.775 3.796 1.00 0.40 H new ATOM 0 HB2 GLU A 45 -4.308 -1.576 4.955 1.00 0.43 H new ATOM 0 HB3 GLU A 45 -5.091 -2.303 6.344 1.00 0.43 H new ATOM 0 HG2 GLU A 45 -4.122 -4.575 5.489 1.00 0.62 H new ATOM 0 HG3 GLU A 45 -3.111 -3.614 4.427 1.00 0.62 H new ATOM 676 N LYS A 46 -7.627 -2.568 6.065 1.00 0.46 N ATOM 677 CA LYS A 46 -8.757 -2.976 6.950 1.00 0.42 C ATOM 678 C LYS A 46 -9.728 -3.879 6.181 1.00 0.58 C ATOM 679 O LYS A 46 -10.421 -4.689 6.765 1.00 1.20 O ATOM 680 CB LYS A 46 -9.496 -1.724 7.426 1.00 0.29 C ATOM 681 CG LYS A 46 -8.888 -1.242 8.749 1.00 0.73 C ATOM 682 CD LYS A 46 -7.416 -0.881 8.527 1.00 2.05 C ATOM 683 CE LYS A 46 -6.849 -0.269 9.811 1.00 2.74 C ATOM 684 NZ LYS A 46 -7.722 0.837 10.295 1.00 2.23 N ATOM 0 H LYS A 46 -7.380 -1.579 6.096 1.00 0.46 H new ATOM 0 HA LYS A 46 -8.365 -3.525 7.806 1.00 0.42 H new ATOM 0 HB2 LYS A 46 -9.425 -0.939 6.673 1.00 0.29 H new ATOM 0 HB3 LYS A 46 -10.556 -1.943 7.559 1.00 0.29 H new ATOM 0 HG2 LYS A 46 -9.435 -0.375 9.120 1.00 0.73 H new ATOM 0 HG3 LYS A 46 -8.973 -2.021 9.507 1.00 0.73 H new ATOM 0 HD2 LYS A 46 -6.848 -1.770 8.252 1.00 2.05 H new ATOM 0 HD3 LYS A 46 -7.323 -0.175 7.701 1.00 2.05 H new ATOM 0 HE2 LYS A 46 -6.766 -1.037 10.580 1.00 2.74 H new ATOM 0 HE3 LYS A 46 -5.843 0.108 9.627 1.00 2.74 H new ATOM 0 HZ1 LYS A 46 -7.164 1.488 10.884 1.00 2.23 H new ATOM 0 HZ2 LYS A 46 -8.111 1.354 9.481 1.00 2.23 H new ATOM 0 HZ3 LYS A 46 -8.502 0.442 10.859 1.00 2.23 H new ATOM 698 N HIS A 47 -9.757 -3.720 4.886 1.00 0.30 N ATOM 699 CA HIS A 47 -10.676 -4.561 4.064 1.00 0.39 C ATOM 700 C HIS A 47 -10.230 -6.026 4.103 1.00 0.73 C ATOM 701 O HIS A 47 -11.024 -6.913 4.343 1.00 1.09 O ATOM 702 CB HIS A 47 -10.655 -4.058 2.622 1.00 0.62 C ATOM 703 CG HIS A 47 -12.012 -4.332 1.971 1.00 0.61 C ATOM 704 ND1 HIS A 47 -13.107 -3.877 2.376 1.00 0.59 N ATOM 705 CD2 HIS A 47 -12.322 -5.092 0.858 1.00 0.62 C ATOM 706 CE1 HIS A 47 -14.069 -4.267 1.642 1.00 0.58 C ATOM 707 NE2 HIS A 47 -13.660 -5.049 0.646 1.00 0.61 N ATOM 0 H HIS A 47 -9.190 -3.051 4.364 1.00 0.30 H new ATOM 0 HA HIS A 47 -11.686 -4.491 4.468 1.00 0.39 H new ATOM 0 HB2 HIS A 47 -10.437 -2.990 2.600 1.00 0.62 H new ATOM 0 HB3 HIS A 47 -9.863 -4.556 2.063 1.00 0.62 H new ATOM 0 HD2 HIS A 47 -11.610 -5.634 0.253 1.00 0.62 H new ATOM 0 HE1 HIS A 47 -15.101 -3.995 1.808 1.00 0.58 H new ATOM 0 HE2 HIS A 47 -14.210 -5.499 -0.086 1.00 0.61 H new ATOM 715 N LEU A 48 -8.964 -6.245 3.867 1.00 0.66 N ATOM 716 CA LEU A 48 -8.446 -7.645 3.885 1.00 0.99 C ATOM 717 C LEU A 48 -7.824 -7.961 5.250 1.00 1.87 C ATOM 718 O LEU A 48 -6.875 -7.327 5.664 1.00 3.12 O ATOM 719 CB LEU A 48 -7.386 -7.800 2.794 1.00 0.29 C ATOM 720 CG LEU A 48 -8.029 -7.541 1.430 1.00 0.69 C ATOM 721 CD1 LEU A 48 -6.990 -6.914 0.496 1.00 1.21 C ATOM 722 CD2 LEU A 48 -8.501 -8.870 0.835 1.00 1.08 C ATOM 0 H LEU A 48 -8.272 -5.524 3.664 1.00 0.66 H new ATOM 0 HA LEU A 48 -9.270 -8.335 3.704 1.00 0.99 H new ATOM 0 HB2 LEU A 48 -6.568 -7.100 2.963 1.00 0.29 H new ATOM 0 HB3 LEU A 48 -6.959 -8.803 2.824 1.00 0.29 H new ATOM 0 HG LEU A 48 -8.878 -6.867 1.545 1.00 0.69 H new ATOM 0 HD11 LEU A 48 -7.442 -6.727 -0.478 1.00 1.21 H new ATOM 0 HD12 LEU A 48 -6.640 -5.973 0.920 1.00 1.21 H new ATOM 0 HD13 LEU A 48 -6.147 -7.595 0.380 1.00 1.21 H new ATOM 0 HD21 LEU A 48 -8.960 -8.691 -0.137 1.00 1.08 H new ATOM 0 HD22 LEU A 48 -7.648 -9.539 0.716 1.00 1.08 H new ATOM 0 HD23 LEU A 48 -9.231 -9.328 1.502 1.00 1.08 H new