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 180:sc= 0.563 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 24 ASN : amide:sc= -0.772 X(o=-0.77,f=-0.38) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0438) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.63 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.00071 USER MOD Single : A 46 LYS NZ :NH3+ 175:sc= -2.82! (180deg=-3!) USER MOD Single : A 47 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-2) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.332 -1.874 -2.119 1.00 2.98 N ATOM 181 CA SER A 13 5.954 -2.503 -3.323 1.00 2.72 C ATOM 182 C SER A 13 5.348 -1.896 -4.605 1.00 1.99 C ATOM 183 O SER A 13 4.309 -1.269 -4.560 1.00 1.60 O ATOM 184 CB SER A 13 5.682 -4.008 -3.285 1.00 3.28 C ATOM 185 OG SER A 13 5.013 -4.271 -4.509 1.00 3.77 O ATOM 0 HA SER A 13 7.028 -2.319 -3.323 1.00 2.72 H new ATOM 0 HB2 SER A 13 6.608 -4.578 -3.206 1.00 3.28 H new ATOM 0 HB3 SER A 13 5.066 -4.280 -2.428 1.00 3.28 H new ATOM 0 HG SER A 13 4.801 -5.226 -4.567 1.00 3.77 H new ATOM 191 N PRO A 14 6.017 -2.097 -5.733 1.00 1.90 N ATOM 192 CA PRO A 14 5.529 -1.571 -7.016 1.00 1.31 C ATOM 193 C PRO A 14 4.121 -2.092 -7.315 1.00 1.01 C ATOM 194 O PRO A 14 3.380 -1.494 -8.070 1.00 0.77 O ATOM 195 CB PRO A 14 6.521 -2.082 -8.067 1.00 1.62 C ATOM 196 CG PRO A 14 7.593 -2.934 -7.322 1.00 2.32 C ATOM 197 CD PRO A 14 7.280 -2.856 -5.817 1.00 2.47 C ATOM 0 HA PRO A 14 5.466 -0.483 -7.007 1.00 1.31 H new ATOM 0 HB2 PRO A 14 6.008 -2.682 -8.819 1.00 1.62 H new ATOM 0 HB3 PRO A 14 6.989 -1.248 -8.590 1.00 1.62 H new ATOM 0 HG2 PRO A 14 7.568 -3.968 -7.666 1.00 2.32 H new ATOM 0 HG3 PRO A 14 8.594 -2.554 -7.526 1.00 2.32 H new ATOM 0 HD2 PRO A 14 7.174 -3.850 -5.383 1.00 2.47 H new ATOM 0 HD3 PRO A 14 8.080 -2.354 -5.272 1.00 2.47 H new ATOM 205 N ALA A 15 3.782 -3.200 -6.715 1.00 1.28 N ATOM 206 CA ALA A 15 2.427 -3.776 -6.951 1.00 1.26 C ATOM 207 C ALA A 15 1.368 -2.961 -6.204 1.00 0.79 C ATOM 208 O ALA A 15 0.186 -3.213 -6.330 1.00 0.92 O ATOM 209 CB ALA A 15 2.403 -5.220 -6.454 1.00 1.78 C ATOM 0 H ALA A 15 4.378 -3.728 -6.077 1.00 1.28 H new ATOM 0 HA ALA A 15 2.206 -3.747 -8.018 1.00 1.26 H new ATOM 0 HB1 ALA A 15 1.415 -5.647 -6.624 1.00 1.78 H new ATOM 0 HB2 ALA A 15 3.148 -5.803 -6.995 1.00 1.78 H new ATOM 0 HB3 ALA A 15 2.629 -5.242 -5.388 1.00 1.78 H new ATOM 215 N ILE A 16 1.813 -2.000 -5.442 1.00 0.58 N ATOM 216 CA ILE A 16 0.842 -1.161 -4.683 1.00 0.55 C ATOM 217 C ILE A 16 -0.312 -0.738 -5.599 1.00 0.53 C ATOM 218 O ILE A 16 -1.421 -0.532 -5.149 1.00 0.81 O ATOM 219 CB ILE A 16 1.561 0.081 -4.151 1.00 1.02 C ATOM 220 CG1 ILE A 16 0.600 0.873 -3.254 1.00 1.30 C ATOM 221 CG2 ILE A 16 1.999 0.957 -5.328 1.00 1.18 C ATOM 222 CD1 ILE A 16 1.315 2.118 -2.723 1.00 1.78 C ATOM 0 H ILE A 16 2.796 -1.761 -5.312 1.00 0.58 H new ATOM 0 HA ILE A 16 0.438 -1.737 -3.850 1.00 0.55 H new ATOM 0 HB ILE A 16 2.437 -0.218 -3.576 1.00 1.02 H new ATOM 0 HG12 ILE A 16 -0.287 1.162 -3.817 1.00 1.30 H new ATOM 0 HG13 ILE A 16 0.263 0.251 -2.424 1.00 1.30 H new ATOM 0 HG21 ILE A 16 2.511 1.842 -4.952 1.00 1.18 H new ATOM 0 HG22 ILE A 16 2.675 0.392 -5.970 1.00 1.18 H new ATOM 0 HG23 ILE A 16 1.123 1.261 -5.901 1.00 1.18 H new ATOM 0 HD11 ILE A 16 0.636 2.684 -2.085 1.00 1.78 H new ATOM 0 HD12 ILE A 16 2.189 1.817 -2.145 1.00 1.78 H new ATOM 0 HD13 ILE A 16 1.630 2.741 -3.560 1.00 1.78 H new ATOM 234 N ARG A 17 -0.021 -0.620 -6.866 1.00 0.52 N ATOM 235 CA ARG A 17 -1.089 -0.219 -7.828 1.00 0.89 C ATOM 236 C ARG A 17 -1.931 -1.440 -8.206 1.00 1.12 C ATOM 237 O ARG A 17 -3.136 -1.439 -8.048 1.00 1.45 O ATOM 238 CB ARG A 17 -0.441 0.364 -9.082 1.00 0.97 C ATOM 239 CG ARG A 17 0.209 1.705 -8.735 1.00 0.84 C ATOM 240 CD ARG A 17 1.085 2.156 -9.906 1.00 0.88 C ATOM 241 NE ARG A 17 1.574 3.538 -9.642 1.00 1.78 N ATOM 242 CZ ARG A 17 0.993 4.547 -10.231 1.00 2.11 C ATOM 243 NH1 ARG A 17 -0.282 4.743 -10.034 1.00 2.44 N ATOM 244 NH2 ARG A 17 1.705 5.323 -11.000 1.00 2.87 N ATOM 0 H ARG A 17 0.900 -0.782 -7.274 1.00 0.52 H new ATOM 0 HA ARG A 17 -1.733 0.529 -7.366 1.00 0.89 H new ATOM 0 HB2 ARG A 17 0.307 -0.326 -9.474 1.00 0.97 H new ATOM 0 HB3 ARG A 17 -1.189 0.500 -9.863 1.00 0.97 H new ATOM 0 HG2 ARG A 17 -0.558 2.452 -8.530 1.00 0.84 H new ATOM 0 HG3 ARG A 17 0.810 1.608 -7.831 1.00 0.84 H new ATOM 0 HD2 ARG A 17 1.928 1.476 -10.030 1.00 0.88 H new ATOM 0 HD3 ARG A 17 0.515 2.129 -10.835 1.00 0.88 H new ATOM 0 HE ARG A 17 2.356 3.694 -9.006 1.00 1.78 H new ATOM 0 HH11 ARG A 17 -0.807 4.113 -9.428 1.00 2.44 H new ATOM 0 HH12 ARG A 17 -0.753 5.527 -10.486 1.00 2.44 H new ATOM 0 HH21 ARG A 17 2.699 5.136 -11.133 1.00 2.87 H new ATOM 0 HH22 ARG A 17 1.268 6.117 -11.469 1.00 2.87 H new ATOM 258 N ARG A 18 -1.277 -2.456 -8.698 1.00 1.18 N ATOM 259 CA ARG A 18 -2.025 -3.687 -9.084 1.00 1.46 C ATOM 260 C ARG A 18 -2.541 -4.396 -7.828 1.00 1.25 C ATOM 261 O ARG A 18 -3.253 -5.377 -7.911 1.00 1.47 O ATOM 262 CB ARG A 18 -1.089 -4.622 -9.850 1.00 1.70 C ATOM 263 CG ARG A 18 -0.618 -3.923 -11.127 1.00 1.94 C ATOM 264 CD ARG A 18 0.873 -4.198 -11.329 1.00 1.39 C ATOM 265 NE ARG A 18 1.096 -5.671 -11.341 1.00 0.59 N ATOM 266 CZ ARG A 18 2.291 -6.140 -11.102 1.00 0.66 C ATOM 267 NH1 ARG A 18 3.297 -5.310 -11.062 1.00 1.27 N ATOM 268 NH2 ARG A 18 2.439 -7.423 -10.912 1.00 1.57 N ATOM 0 H ARG A 18 -0.269 -2.489 -8.848 1.00 1.18 H new ATOM 0 HA ARG A 18 -2.872 -3.416 -9.714 1.00 1.46 H new ATOM 0 HB2 ARG A 18 -0.233 -4.888 -9.230 1.00 1.70 H new ATOM 0 HB3 ARG A 18 -1.604 -5.550 -10.098 1.00 1.70 H new ATOM 0 HG2 ARG A 18 -1.186 -4.284 -11.984 1.00 1.94 H new ATOM 0 HG3 ARG A 18 -0.796 -2.850 -11.056 1.00 1.94 H new ATOM 0 HD2 ARG A 18 1.214 -3.758 -12.266 1.00 1.39 H new ATOM 0 HD3 ARG A 18 1.453 -3.736 -10.530 1.00 1.39 H new ATOM 0 HE ARG A 18 0.322 -6.307 -11.534 1.00 0.59 H new ATOM 0 HH11 ARG A 18 3.143 -4.314 -11.216 1.00 1.27 H new ATOM 0 HH12 ARG A 18 4.238 -5.658 -10.877 1.00 1.27 H new ATOM 0 HH21 ARG A 18 1.629 -8.041 -10.951 1.00 1.57 H new ATOM 0 HH22 ARG A 18 3.365 -7.807 -10.724 1.00 1.57 H new ATOM 282 N LEU A 19 -2.166 -3.877 -6.689 1.00 0.88 N ATOM 283 CA LEU A 19 -2.623 -4.500 -5.413 1.00 0.76 C ATOM 284 C LEU A 19 -4.153 -4.597 -5.397 1.00 0.76 C ATOM 285 O LEU A 19 -4.716 -5.483 -4.787 1.00 0.89 O ATOM 286 CB LEU A 19 -2.147 -3.638 -4.242 1.00 0.76 C ATOM 287 CG LEU A 19 -2.358 -4.398 -2.930 1.00 0.80 C ATOM 288 CD1 LEU A 19 -1.075 -5.150 -2.573 1.00 0.81 C ATOM 289 CD2 LEU A 19 -2.683 -3.398 -1.818 1.00 0.89 C ATOM 0 H LEU A 19 -1.569 -3.056 -6.587 1.00 0.88 H new ATOM 0 HA LEU A 19 -2.207 -5.504 -5.326 1.00 0.76 H new ATOM 0 HB2 LEU A 19 -1.093 -3.389 -4.365 1.00 0.76 H new ATOM 0 HB3 LEU A 19 -2.697 -2.697 -4.222 1.00 0.76 H new ATOM 0 HG LEU A 19 -3.180 -5.106 -3.041 1.00 0.80 H new ATOM 0 HD11 LEU A 19 -1.220 -5.693 -1.639 1.00 0.81 H new ATOM 0 HD12 LEU A 19 -0.833 -5.854 -3.369 1.00 0.81 H new ATOM 0 HD13 LEU A 19 -0.257 -4.439 -2.456 1.00 0.81 H new ATOM 0 HD21 LEU A 19 -2.835 -3.933 -0.880 1.00 0.89 H new ATOM 0 HD22 LEU A 19 -1.856 -2.697 -1.706 1.00 0.89 H new ATOM 0 HD23 LEU A 19 -3.590 -2.851 -2.074 1.00 0.89 H new ATOM 301 N LEU A 20 -4.789 -3.679 -6.072 1.00 0.71 N ATOM 302 CA LEU A 20 -6.281 -3.703 -6.112 1.00 0.79 C ATOM 303 C LEU A 20 -6.762 -4.813 -7.051 1.00 0.87 C ATOM 304 O LEU A 20 -7.674 -5.548 -6.731 1.00 1.00 O ATOM 305 CB LEU A 20 -6.786 -2.353 -6.619 1.00 0.83 C ATOM 306 CG LEU A 20 -6.502 -1.282 -5.565 1.00 0.78 C ATOM 307 CD1 LEU A 20 -6.161 0.036 -6.263 1.00 0.65 C ATOM 308 CD2 LEU A 20 -7.749 -1.087 -4.701 1.00 1.00 C ATOM 0 H LEU A 20 -4.348 -2.921 -6.592 1.00 0.71 H new ATOM 0 HA LEU A 20 -6.668 -3.894 -5.111 1.00 0.79 H new ATOM 0 HB2 LEU A 20 -6.294 -2.096 -7.557 1.00 0.83 H new ATOM 0 HB3 LEU A 20 -7.855 -2.405 -6.823 1.00 0.83 H new ATOM 0 HG LEU A 20 -5.665 -1.593 -4.940 1.00 0.78 H new ATOM 0 HD11 LEU A 20 -5.958 0.802 -5.515 1.00 0.65 H new ATOM 0 HD12 LEU A 20 -5.280 -0.102 -6.890 1.00 0.65 H new ATOM 0 HD13 LEU A 20 -7.002 0.348 -6.882 1.00 0.65 H new ATOM 0 HD21 LEU A 20 -7.554 -0.324 -3.947 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -8.581 -0.771 -5.330 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -8.002 -2.027 -4.210 1.00 1.00 H new ATOM 320 N ALA A 21 -6.136 -4.907 -8.191 1.00 1.01 N ATOM 321 CA ALA A 21 -6.540 -5.962 -9.164 1.00 1.10 C ATOM 322 C ALA A 21 -5.882 -7.295 -8.797 1.00 0.83 C ATOM 323 O ALA A 21 -6.143 -8.311 -9.411 1.00 0.68 O ATOM 324 CB ALA A 21 -6.098 -5.545 -10.566 1.00 1.53 C ATOM 0 H ALA A 21 -5.369 -4.305 -8.490 1.00 1.01 H new ATOM 0 HA ALA A 21 -7.623 -6.082 -9.136 1.00 1.10 H new ATOM 0 HB1 ALA A 21 -6.390 -6.312 -11.283 1.00 1.53 H new ATOM 0 HB2 ALA A 21 -6.573 -4.601 -10.831 1.00 1.53 H new ATOM 0 HB3 ALA A 21 -5.015 -5.424 -10.585 1.00 1.53 H new ATOM 330 N GLU A 22 -5.040 -7.263 -7.800 1.00 0.87 N ATOM 331 CA GLU A 22 -4.356 -8.519 -7.375 1.00 0.91 C ATOM 332 C GLU A 22 -5.262 -9.321 -6.433 1.00 0.78 C ATOM 333 O GLU A 22 -5.381 -10.524 -6.558 1.00 0.83 O ATOM 334 CB GLU A 22 -3.057 -8.162 -6.656 1.00 1.19 C ATOM 335 CG GLU A 22 -2.276 -9.445 -6.363 1.00 1.37 C ATOM 336 CD GLU A 22 -0.952 -9.418 -7.129 1.00 2.10 C ATOM 337 OE1 GLU A 22 -0.258 -8.426 -6.975 1.00 3.14 O ATOM 338 OE2 GLU A 22 -0.709 -10.390 -7.825 1.00 2.13 O ATOM 0 H GLU A 22 -4.797 -6.429 -7.265 1.00 0.87 H new ATOM 0 HA GLU A 22 -4.138 -9.126 -8.254 1.00 0.91 H new ATOM 0 HB2 GLU A 22 -2.459 -7.490 -7.272 1.00 1.19 H new ATOM 0 HB3 GLU A 22 -3.274 -7.634 -5.727 1.00 1.19 H new ATOM 0 HG2 GLU A 22 -2.088 -9.534 -5.293 1.00 1.37 H new ATOM 0 HG3 GLU A 22 -2.862 -10.316 -6.657 1.00 1.37 H new ATOM 345 N HIS A 23 -5.881 -8.634 -5.510 1.00 0.83 N ATOM 346 CA HIS A 23 -6.785 -9.336 -4.549 1.00 1.06 C ATOM 347 C HIS A 23 -8.243 -9.183 -4.991 1.00 1.13 C ATOM 348 O HIS A 23 -9.154 -9.542 -4.271 1.00 1.49 O ATOM 349 CB HIS A 23 -6.612 -8.725 -3.160 1.00 1.16 C ATOM 350 CG HIS A 23 -5.154 -8.867 -2.717 1.00 1.15 C ATOM 351 ND1 HIS A 23 -4.520 -9.947 -2.668 1.00 1.17 N ATOM 352 CD2 HIS A 23 -4.263 -7.899 -2.298 1.00 1.14 C ATOM 353 CE1 HIS A 23 -3.328 -9.763 -2.265 1.00 1.19 C ATOM 354 NE2 HIS A 23 -3.075 -8.483 -2.004 1.00 1.15 N ATOM 0 H HIS A 23 -5.802 -7.626 -5.379 1.00 0.83 H new ATOM 0 HA HIS A 23 -6.529 -10.395 -4.525 1.00 1.06 H new ATOM 0 HB2 HIS A 23 -6.897 -7.673 -3.176 1.00 1.16 H new ATOM 0 HB3 HIS A 23 -7.270 -9.223 -2.448 1.00 1.16 H new ATOM 0 HD2 HIS A 23 -4.478 -6.844 -2.217 1.00 1.14 H new ATOM 0 HE1 HIS A 23 -2.604 -10.555 -2.148 1.00 1.19 H new ATOM 0 HE2 HIS A 23 -2.212 -8.053 -1.670 1.00 1.15 H new ATOM 362 N ASN A 24 -8.434 -8.650 -6.166 1.00 0.91 N ATOM 363 CA ASN A 24 -9.826 -8.464 -6.667 1.00 1.22 C ATOM 364 C ASN A 24 -10.610 -7.554 -5.716 1.00 1.20 C ATOM 365 O ASN A 24 -11.576 -7.973 -5.110 1.00 1.57 O ATOM 366 CB ASN A 24 -10.513 -9.826 -6.755 1.00 1.76 C ATOM 367 CG ASN A 24 -9.510 -10.866 -7.257 1.00 2.74 C ATOM 368 OD1 ASN A 24 -9.163 -10.899 -8.420 1.00 2.44 O ATOM 369 ND2 ASN A 24 -9.020 -11.732 -6.412 1.00 4.26 N ATOM 0 H ASN A 24 -7.695 -8.338 -6.796 1.00 0.91 H new ATOM 0 HA ASN A 24 -9.796 -8.001 -7.653 1.00 1.22 H new ATOM 0 HB2 ASN A 24 -10.897 -10.116 -5.777 1.00 1.76 H new ATOM 0 HB3 ASN A 24 -11.367 -9.772 -7.430 1.00 1.76 H new ATOM 0 HD21 ASN A 24 -8.349 -12.432 -6.730 1.00 4.26 H new ATOM 0 HD22 ASN A 24 -9.308 -11.709 -5.434 1.00 4.26 H new ATOM 376 N LEU A 25 -10.171 -6.327 -5.607 1.00 0.82 N ATOM 377 CA LEU A 25 -10.872 -5.369 -4.700 1.00 0.88 C ATOM 378 C LEU A 25 -10.988 -3.997 -5.371 1.00 0.91 C ATOM 379 O LEU A 25 -10.030 -3.254 -5.440 1.00 1.30 O ATOM 380 CB LEU A 25 -10.077 -5.234 -3.402 1.00 0.94 C ATOM 381 CG LEU A 25 -10.552 -6.293 -2.404 1.00 0.97 C ATOM 382 CD1 LEU A 25 -9.411 -6.622 -1.438 1.00 0.96 C ATOM 383 CD2 LEU A 25 -11.741 -5.741 -1.611 1.00 1.31 C ATOM 0 H LEU A 25 -9.364 -5.949 -6.102 1.00 0.82 H new ATOM 0 HA LEU A 25 -11.873 -5.744 -4.486 1.00 0.88 H new ATOM 0 HB2 LEU A 25 -9.012 -5.356 -3.600 1.00 0.94 H new ATOM 0 HB3 LEU A 25 -10.211 -4.237 -2.983 1.00 0.94 H new ATOM 0 HG LEU A 25 -10.853 -7.194 -2.939 1.00 0.97 H new ATOM 0 HD11 LEU A 25 -9.744 -7.376 -0.725 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -8.558 -7.005 -1.999 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -9.117 -5.720 -0.901 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -12.083 -6.492 -0.899 1.00 1.31 H new ATOM 0 HD22 LEU A 25 -11.435 -4.844 -1.073 1.00 1.31 H new ATOM 0 HD23 LEU A 25 -12.552 -5.494 -2.296 1.00 1.31 H new ATOM 395 N ASP A 26 -12.162 -3.694 -5.851 1.00 0.69 N ATOM 396 CA ASP A 26 -12.359 -2.375 -6.520 1.00 0.83 C ATOM 397 C ASP A 26 -12.307 -1.247 -5.485 1.00 0.64 C ATOM 398 O ASP A 26 -13.035 -1.258 -4.513 1.00 0.61 O ATOM 399 CB ASP A 26 -13.719 -2.368 -7.214 1.00 0.97 C ATOM 400 CG ASP A 26 -13.532 -2.700 -8.695 1.00 1.76 C ATOM 401 OD1 ASP A 26 -12.998 -1.844 -9.380 1.00 2.61 O ATOM 402 OD2 ASP A 26 -13.935 -3.793 -9.060 1.00 2.07 O ATOM 0 H ASP A 26 -12.986 -4.294 -5.811 1.00 0.69 H new ATOM 0 HA ASP A 26 -11.567 -2.219 -7.252 1.00 0.83 H new ATOM 0 HB2 ASP A 26 -14.382 -3.096 -6.747 1.00 0.97 H new ATOM 0 HB3 ASP A 26 -14.191 -1.391 -7.105 1.00 0.97 H new ATOM 407 N ALA A 27 -11.444 -0.295 -5.717 1.00 0.53 N ATOM 408 CA ALA A 27 -11.331 0.840 -4.755 1.00 0.34 C ATOM 409 C ALA A 27 -12.565 1.740 -4.853 1.00 0.39 C ATOM 410 O ALA A 27 -12.874 2.477 -3.938 1.00 0.29 O ATOM 411 CB ALA A 27 -10.080 1.652 -5.086 1.00 0.41 C ATOM 0 H ALA A 27 -10.818 -0.253 -6.522 1.00 0.53 H new ATOM 0 HA ALA A 27 -11.262 0.447 -3.741 1.00 0.34 H new ATOM 0 HB1 ALA A 27 -9.991 2.484 -4.387 1.00 0.41 H new ATOM 0 HB2 ALA A 27 -9.200 1.014 -5.005 1.00 0.41 H new ATOM 0 HB3 ALA A 27 -10.156 2.039 -6.102 1.00 0.41 H new ATOM 417 N SER A 28 -13.246 1.662 -5.964 1.00 0.63 N ATOM 418 CA SER A 28 -14.463 2.507 -6.136 1.00 0.77 C ATOM 419 C SER A 28 -15.396 2.339 -4.933 1.00 0.75 C ATOM 420 O SER A 28 -16.181 3.213 -4.625 1.00 0.88 O ATOM 421 CB SER A 28 -15.192 2.080 -7.410 1.00 0.96 C ATOM 422 OG SER A 28 -16.193 3.072 -7.585 1.00 1.01 O ATOM 0 H SER A 28 -13.016 1.057 -6.752 1.00 0.63 H new ATOM 0 HA SER A 28 -14.167 3.553 -6.210 1.00 0.77 H new ATOM 0 HB2 SER A 28 -14.515 2.042 -8.263 1.00 0.96 H new ATOM 0 HB3 SER A 28 -15.629 1.087 -7.306 1.00 0.96 H new ATOM 0 HG SER A 28 -16.713 2.873 -8.391 1.00 1.01 H new ATOM 428 N ALA A 29 -15.287 1.214 -4.278 1.00 0.65 N ATOM 429 CA ALA A 29 -16.161 0.970 -3.094 1.00 0.66 C ATOM 430 C ALA A 29 -15.423 1.344 -1.803 1.00 0.55 C ATOM 431 O ALA A 29 -16.018 1.840 -0.867 1.00 0.64 O ATOM 432 CB ALA A 29 -16.542 -0.508 -3.052 1.00 0.71 C ATOM 0 H ALA A 29 -14.638 0.461 -4.508 1.00 0.65 H new ATOM 0 HA ALA A 29 -17.057 1.584 -3.177 1.00 0.66 H new ATOM 0 HB1 ALA A 29 -17.181 -0.695 -2.189 1.00 0.71 H new ATOM 0 HB2 ALA A 29 -17.078 -0.772 -3.964 1.00 0.71 H new ATOM 0 HB3 ALA A 29 -15.640 -1.114 -2.973 1.00 0.71 H new ATOM 438 N ILE A 30 -14.140 1.098 -1.780 1.00 0.50 N ATOM 439 CA ILE A 30 -13.354 1.433 -0.554 1.00 0.49 C ATOM 440 C ILE A 30 -13.171 2.952 -0.446 1.00 0.43 C ATOM 441 O ILE A 30 -13.363 3.672 -1.406 1.00 0.44 O ATOM 442 CB ILE A 30 -11.976 0.757 -0.640 1.00 0.48 C ATOM 443 CG1 ILE A 30 -12.153 -0.729 -1.013 1.00 0.55 C ATOM 444 CG2 ILE A 30 -11.242 0.883 0.715 1.00 0.59 C ATOM 445 CD1 ILE A 30 -13.137 -1.398 -0.048 1.00 0.73 C ATOM 0 H ILE A 30 -13.607 0.685 -2.545 1.00 0.50 H new ATOM 0 HA ILE A 30 -13.889 1.076 0.326 1.00 0.49 H new ATOM 0 HB ILE A 30 -11.379 1.249 -1.408 1.00 0.48 H new ATOM 0 HG12 ILE A 30 -12.519 -0.814 -2.036 1.00 0.55 H new ATOM 0 HG13 ILE A 30 -11.190 -1.239 -0.975 1.00 0.55 H new ATOM 0 HG21 ILE A 30 -10.266 0.402 0.646 1.00 0.59 H new ATOM 0 HG22 ILE A 30 -11.110 1.937 0.961 1.00 0.59 H new ATOM 0 HG23 ILE A 30 -11.831 0.399 1.494 1.00 0.59 H new ATOM 0 HD11 ILE A 30 -13.256 -2.447 -0.319 1.00 0.73 H new ATOM 0 HD12 ILE A 30 -12.753 -1.327 0.970 1.00 0.73 H new ATOM 0 HD13 ILE A 30 -14.103 -0.896 -0.107 1.00 0.73 H new ATOM 457 N LYS A 31 -12.803 3.403 0.724 1.00 0.66 N ATOM 458 CA LYS A 31 -12.600 4.871 0.917 1.00 0.70 C ATOM 459 C LYS A 31 -11.107 5.210 0.819 1.00 0.81 C ATOM 460 O LYS A 31 -10.307 4.727 1.594 1.00 0.96 O ATOM 461 CB LYS A 31 -13.123 5.268 2.304 1.00 0.95 C ATOM 462 CG LYS A 31 -14.326 6.213 2.159 1.00 0.49 C ATOM 463 CD LYS A 31 -15.520 5.435 1.591 1.00 1.59 C ATOM 464 CE LYS A 31 -16.272 6.323 0.596 1.00 2.54 C ATOM 465 NZ LYS A 31 -15.560 6.361 -0.712 1.00 4.02 N ATOM 0 H LYS A 31 -12.635 2.826 1.548 1.00 0.66 H new ATOM 0 HA LYS A 31 -13.140 5.418 0.144 1.00 0.70 H new ATOM 0 HB2 LYS A 31 -13.414 4.377 2.861 1.00 0.95 H new ATOM 0 HB3 LYS A 31 -12.333 5.756 2.874 1.00 0.95 H new ATOM 0 HG2 LYS A 31 -14.585 6.641 3.127 1.00 0.49 H new ATOM 0 HG3 LYS A 31 -14.073 7.044 1.500 1.00 0.49 H new ATOM 0 HD2 LYS A 31 -15.176 4.526 1.098 1.00 1.59 H new ATOM 0 HD3 LYS A 31 -16.186 5.127 2.397 1.00 1.59 H new ATOM 0 HE2 LYS A 31 -17.284 5.944 0.455 1.00 2.54 H new ATOM 0 HE3 LYS A 31 -16.362 7.333 0.997 1.00 2.54 H new ATOM 0 HZ1 LYS A 31 -16.118 6.912 -1.395 1.00 4.02 H new ATOM 0 HZ2 LYS A 31 -14.628 6.806 -0.587 1.00 4.02 H new ATOM 0 HZ3 LYS A 31 -15.436 5.392 -1.068 1.00 4.02 H new ATOM 479 N GLY A 32 -10.765 6.037 -0.132 1.00 0.82 N ATOM 480 CA GLY A 32 -9.331 6.413 -0.292 1.00 1.03 C ATOM 481 C GLY A 32 -9.034 7.719 0.450 1.00 1.11 C ATOM 482 O GLY A 32 -8.749 8.731 -0.160 1.00 1.69 O ATOM 0 H GLY A 32 -11.408 6.464 -0.798 1.00 0.82 H new ATOM 0 HA2 GLY A 32 -8.695 5.616 0.093 1.00 1.03 H new ATOM 0 HA3 GLY A 32 -9.094 6.527 -1.350 1.00 1.03 H new ATOM 486 N THR A 33 -9.105 7.669 1.752 1.00 0.78 N ATOM 487 CA THR A 33 -8.825 8.900 2.548 1.00 0.77 C ATOM 488 C THR A 33 -7.479 9.502 2.132 1.00 1.02 C ATOM 489 O THR A 33 -7.421 10.385 1.300 1.00 2.13 O ATOM 490 CB THR A 33 -8.787 8.539 4.035 1.00 0.94 C ATOM 491 OG1 THR A 33 -7.942 7.396 4.110 1.00 1.18 O ATOM 492 CG2 THR A 33 -10.150 8.067 4.534 1.00 0.93 C ATOM 0 H THR A 33 -9.342 6.839 2.295 1.00 0.78 H new ATOM 0 HA THR A 33 -9.611 9.633 2.365 1.00 0.77 H new ATOM 0 HB THR A 33 -8.468 9.403 4.618 1.00 0.94 H new ATOM 0 HG1 THR A 33 -7.868 7.105 5.043 1.00 1.18 H new ATOM 0 HG21 THR A 33 -10.084 7.820 5.594 1.00 0.93 H new ATOM 0 HG22 THR A 33 -10.884 8.860 4.392 1.00 0.93 H new ATOM 0 HG23 THR A 33 -10.457 7.184 3.974 1.00 0.93 H new ATOM 500 N GLY A 34 -6.424 9.010 2.722 1.00 0.89 N ATOM 501 CA GLY A 34 -5.076 9.541 2.374 1.00 0.82 C ATOM 502 C GLY A 34 -4.998 11.039 2.677 1.00 0.81 C ATOM 503 O GLY A 34 -6.002 11.678 2.921 1.00 0.77 O ATOM 0 H GLY A 34 -6.436 8.270 3.424 1.00 0.89 H new ATOM 0 HA2 GLY A 34 -4.311 9.009 2.940 1.00 0.82 H new ATOM 0 HA3 GLY A 34 -4.871 9.366 1.318 1.00 0.82 H new ATOM 507 N VAL A 35 -3.805 11.568 2.654 1.00 0.92 N ATOM 508 CA VAL A 35 -3.643 13.025 2.939 1.00 1.01 C ATOM 509 C VAL A 35 -3.891 13.843 1.667 1.00 1.16 C ATOM 510 O VAL A 35 -2.961 14.283 1.020 1.00 1.82 O ATOM 511 CB VAL A 35 -2.223 13.282 3.441 1.00 1.49 C ATOM 512 CG1 VAL A 35 -2.166 14.659 4.106 1.00 1.97 C ATOM 513 CG2 VAL A 35 -1.849 12.210 4.466 1.00 1.68 C ATOM 0 H VAL A 35 -2.943 11.062 2.453 1.00 0.92 H new ATOM 0 HA VAL A 35 -4.366 13.325 3.698 1.00 1.01 H new ATOM 0 HB VAL A 35 -1.525 13.249 2.604 1.00 1.49 H new ATOM 0 HG11 VAL A 35 -1.155 14.848 4.466 1.00 1.97 H new ATOM 0 HG12 VAL A 35 -2.442 15.425 3.381 1.00 1.97 H new ATOM 0 HG13 VAL A 35 -2.861 14.687 4.945 1.00 1.97 H new ATOM 0 HG21 VAL A 35 -0.836 12.389 4.827 1.00 1.68 H new ATOM 0 HG22 VAL A 35 -2.545 12.249 5.304 1.00 1.68 H new ATOM 0 HG23 VAL A 35 -1.899 11.227 3.999 1.00 1.68 H new ATOM 523 N GLY A 36 -5.147 14.029 1.341 1.00 0.79 N ATOM 524 CA GLY A 36 -5.492 14.815 0.117 1.00 0.98 C ATOM 525 C GLY A 36 -6.472 14.031 -0.759 1.00 0.90 C ATOM 526 O GLY A 36 -7.335 14.602 -1.395 1.00 0.74 O ATOM 0 H GLY A 36 -5.944 13.672 1.867 1.00 0.79 H new ATOM 0 HA2 GLY A 36 -5.933 15.770 0.402 1.00 0.98 H new ATOM 0 HA3 GLY A 36 -4.587 15.038 -0.448 1.00 0.98 H new ATOM 530 N GLY A 37 -6.318 12.735 -0.772 1.00 1.32 N ATOM 531 CA GLY A 37 -7.230 11.898 -1.599 1.00 1.40 C ATOM 532 C GLY A 37 -6.477 10.698 -2.175 1.00 1.39 C ATOM 533 O GLY A 37 -7.073 9.785 -2.709 1.00 1.36 O ATOM 0 H GLY A 37 -5.606 12.224 -0.250 1.00 1.32 H new ATOM 0 HA2 GLY A 37 -8.067 11.553 -0.992 1.00 1.40 H new ATOM 0 HA3 GLY A 37 -7.648 12.496 -2.409 1.00 1.40 H new ATOM 537 N ARG A 38 -5.178 10.725 -2.054 1.00 1.59 N ATOM 538 CA ARG A 38 -4.368 9.591 -2.588 1.00 1.60 C ATOM 539 C ARG A 38 -4.822 8.273 -1.955 1.00 1.32 C ATOM 540 O ARG A 38 -5.070 8.205 -0.767 1.00 1.11 O ATOM 541 CB ARG A 38 -2.895 9.834 -2.264 1.00 1.63 C ATOM 542 CG ARG A 38 -2.444 11.133 -2.934 1.00 1.64 C ATOM 543 CD ARG A 38 -1.059 11.514 -2.410 1.00 2.05 C ATOM 544 NE ARG A 38 -0.193 10.301 -2.402 1.00 2.52 N ATOM 545 CZ ARG A 38 0.671 10.126 -3.364 1.00 3.01 C ATOM 546 NH1 ARG A 38 0.322 10.416 -4.587 1.00 2.71 N ATOM 547 NH2 ARG A 38 1.857 9.667 -3.069 1.00 4.15 N ATOM 0 H ARG A 38 -4.646 11.475 -1.613 1.00 1.59 H new ATOM 0 HA ARG A 38 -4.505 9.527 -3.667 1.00 1.60 H new ATOM 0 HB2 ARG A 38 -2.753 9.898 -1.185 1.00 1.63 H new ATOM 0 HB3 ARG A 38 -2.290 8.999 -2.616 1.00 1.63 H new ATOM 0 HG2 ARG A 38 -2.415 11.007 -4.016 1.00 1.64 H new ATOM 0 HG3 ARG A 38 -3.157 11.931 -2.725 1.00 1.64 H new ATOM 0 HD2 ARG A 38 -0.618 12.287 -3.039 1.00 2.05 H new ATOM 0 HD3 ARG A 38 -1.137 11.927 -1.404 1.00 2.05 H new ATOM 0 HE ARG A 38 -0.275 9.615 -1.652 1.00 2.52 H new ATOM 0 HH11 ARG A 38 -0.614 10.773 -4.779 1.00 2.71 H new ATOM 0 HH12 ARG A 38 0.985 10.285 -5.351 1.00 2.71 H new ATOM 0 HH21 ARG A 38 2.094 9.452 -2.101 1.00 4.15 H new ATOM 0 HH22 ARG A 38 2.546 9.523 -3.807 1.00 4.15 H new ATOM 561 N LEU A 39 -4.920 7.253 -2.762 1.00 1.32 N ATOM 562 CA LEU A 39 -5.359 5.933 -2.223 1.00 1.06 C ATOM 563 C LEU A 39 -4.168 5.201 -1.594 1.00 0.95 C ATOM 564 O LEU A 39 -3.257 4.788 -2.281 1.00 1.16 O ATOM 565 CB LEU A 39 -5.939 5.097 -3.373 1.00 1.06 C ATOM 566 CG LEU A 39 -6.156 3.646 -2.915 1.00 1.12 C ATOM 567 CD1 LEU A 39 -6.922 3.632 -1.589 1.00 1.24 C ATOM 568 CD2 LEU A 39 -6.980 2.910 -3.973 1.00 0.79 C ATOM 0 H LEU A 39 -4.718 7.274 -3.762 1.00 1.32 H new ATOM 0 HA LEU A 39 -6.119 6.083 -1.456 1.00 1.06 H new ATOM 0 HB2 LEU A 39 -6.884 5.527 -3.705 1.00 1.06 H new ATOM 0 HB3 LEU A 39 -5.262 5.120 -4.227 1.00 1.06 H new ATOM 0 HG LEU A 39 -5.191 3.158 -2.782 1.00 1.12 H new ATOM 0 HD11 LEU A 39 -7.074 2.602 -1.267 1.00 1.24 H new ATOM 0 HD12 LEU A 39 -6.349 4.168 -0.832 1.00 1.24 H new ATOM 0 HD13 LEU A 39 -7.889 4.117 -1.722 1.00 1.24 H new ATOM 0 HD21 LEU A 39 -7.140 1.879 -3.657 1.00 0.79 H new ATOM 0 HD22 LEU A 39 -7.943 3.406 -4.094 1.00 0.79 H new ATOM 0 HD23 LEU A 39 -6.445 2.920 -4.923 1.00 0.79 H new ATOM 580 N THR A 40 -4.207 5.058 -0.296 1.00 0.71 N ATOM 581 CA THR A 40 -3.087 4.358 0.401 1.00 0.63 C ATOM 582 C THR A 40 -3.468 2.899 0.676 1.00 0.40 C ATOM 583 O THR A 40 -4.525 2.446 0.284 1.00 0.17 O ATOM 584 CB THR A 40 -2.801 5.070 1.727 1.00 0.61 C ATOM 585 OG1 THR A 40 -4.028 5.002 2.448 1.00 0.27 O ATOM 586 CG2 THR A 40 -2.539 6.560 1.518 1.00 1.03 C ATOM 0 H THR A 40 -4.958 5.392 0.308 1.00 0.71 H new ATOM 0 HA THR A 40 -2.199 4.378 -0.231 1.00 0.63 H new ATOM 0 HB THR A 40 -1.939 4.615 2.215 1.00 0.61 H new ATOM 0 HG1 THR A 40 -3.921 5.441 3.318 1.00 0.27 H new ATOM 0 HG21 THR A 40 -2.340 7.033 2.480 1.00 1.03 H new ATOM 0 HG22 THR A 40 -1.676 6.690 0.864 1.00 1.03 H new ATOM 0 HG23 THR A 40 -3.414 7.023 1.060 1.00 1.03 H new ATOM 594 N ARG A 41 -2.597 2.196 1.347 1.00 0.53 N ATOM 595 CA ARG A 41 -2.894 0.766 1.656 1.00 0.49 C ATOM 596 C ARG A 41 -3.667 0.661 2.975 1.00 0.37 C ATOM 597 O ARG A 41 -4.307 -0.337 3.243 1.00 0.44 O ATOM 598 CB ARG A 41 -1.582 -0.005 1.771 1.00 0.78 C ATOM 599 CG ARG A 41 -1.868 -1.503 1.632 1.00 0.90 C ATOM 600 CD ARG A 41 -0.612 -2.293 2.009 1.00 1.12 C ATOM 601 NE ARG A 41 -0.850 -2.989 3.304 1.00 1.84 N ATOM 602 CZ ARG A 41 0.062 -3.796 3.774 1.00 1.97 C ATOM 603 NH1 ARG A 41 0.818 -4.450 2.935 1.00 2.04 N ATOM 604 NH2 ARG A 41 0.187 -3.921 5.067 1.00 2.62 N ATOM 0 H ARG A 41 -1.702 2.544 1.692 1.00 0.53 H new ATOM 0 HA ARG A 41 -3.502 0.344 0.856 1.00 0.49 H new ATOM 0 HB2 ARG A 41 -0.886 0.319 0.997 1.00 0.78 H new ATOM 0 HB3 ARG A 41 -1.108 0.200 2.731 1.00 0.78 H new ATOM 0 HG2 ARG A 41 -2.699 -1.788 2.278 1.00 0.90 H new ATOM 0 HG3 ARG A 41 -2.165 -1.735 0.609 1.00 0.90 H new ATOM 0 HD2 ARG A 41 -0.374 -3.017 1.230 1.00 1.12 H new ATOM 0 HD3 ARG A 41 0.244 -1.623 2.093 1.00 1.12 H new ATOM 0 HE ARG A 41 -1.717 -2.837 3.819 1.00 1.84 H new ATOM 0 HH11 ARG A 41 0.691 -4.326 1.931 1.00 2.04 H new ATOM 0 HH12 ARG A 41 1.536 -5.085 3.284 1.00 2.04 H new ATOM 0 HH21 ARG A 41 -0.422 -3.393 5.692 1.00 2.62 H new ATOM 0 HH22 ARG A 41 0.894 -4.547 5.453 1.00 2.62 H new ATOM 618 N GLU A 42 -3.589 1.693 3.768 1.00 0.25 N ATOM 619 CA GLU A 42 -4.315 1.671 5.074 1.00 0.21 C ATOM 620 C GLU A 42 -5.811 1.914 4.849 1.00 0.28 C ATOM 621 O GLU A 42 -6.488 2.451 5.703 1.00 0.82 O ATOM 622 CB GLU A 42 -3.750 2.766 5.977 1.00 0.13 C ATOM 623 CG GLU A 42 -3.900 2.337 7.438 1.00 1.37 C ATOM 624 CD GLU A 42 -3.552 3.516 8.350 1.00 1.60 C ATOM 625 OE1 GLU A 42 -2.605 4.204 8.006 1.00 1.26 O ATOM 626 OE2 GLU A 42 -4.253 3.662 9.338 1.00 2.73 O ATOM 0 H GLU A 42 -3.061 2.544 3.574 1.00 0.25 H new ATOM 0 HA GLU A 42 -4.183 0.697 5.544 1.00 0.21 H new ATOM 0 HB2 GLU A 42 -2.700 2.942 5.743 1.00 0.13 H new ATOM 0 HB3 GLU A 42 -4.277 3.705 5.805 1.00 0.13 H new ATOM 0 HG2 GLU A 42 -4.920 2.004 7.628 1.00 1.37 H new ATOM 0 HG3 GLU A 42 -3.244 1.492 7.650 1.00 1.37 H new ATOM 633 N ASP A 43 -6.289 1.511 3.698 1.00 0.43 N ATOM 634 CA ASP A 43 -7.738 1.704 3.383 1.00 0.36 C ATOM 635 C ASP A 43 -8.349 0.390 2.882 1.00 0.40 C ATOM 636 O ASP A 43 -9.512 0.119 3.104 1.00 0.56 O ATOM 637 CB ASP A 43 -7.874 2.774 2.300 1.00 0.45 C ATOM 638 CG ASP A 43 -7.551 4.143 2.899 1.00 0.53 C ATOM 639 OD1 ASP A 43 -7.263 4.162 4.084 1.00 0.87 O ATOM 640 OD2 ASP A 43 -7.612 5.095 2.138 1.00 1.60 O ATOM 0 H ASP A 43 -5.741 1.059 2.966 1.00 0.43 H new ATOM 0 HA ASP A 43 -8.265 2.017 4.285 1.00 0.36 H new ATOM 0 HB2 ASP A 43 -7.199 2.558 1.472 1.00 0.45 H new ATOM 0 HB3 ASP A 43 -8.886 2.771 1.895 1.00 0.45 H new ATOM 645 N VAL A 44 -7.547 -0.397 2.217 1.00 0.50 N ATOM 646 CA VAL A 44 -8.060 -1.698 1.695 1.00 0.59 C ATOM 647 C VAL A 44 -7.698 -2.832 2.659 1.00 0.58 C ATOM 648 O VAL A 44 -8.188 -3.937 2.534 1.00 0.58 O ATOM 649 CB VAL A 44 -7.430 -1.972 0.331 1.00 0.71 C ATOM 650 CG1 VAL A 44 -8.331 -2.928 -0.453 1.00 0.86 C ATOM 651 CG2 VAL A 44 -7.300 -0.657 -0.439 1.00 0.49 C ATOM 0 H VAL A 44 -6.567 -0.199 2.013 1.00 0.50 H new ATOM 0 HA VAL A 44 -9.145 -1.645 1.601 1.00 0.59 H new ATOM 0 HB VAL A 44 -6.444 -2.418 0.463 1.00 0.71 H new ATOM 0 HG11 VAL A 44 -7.888 -3.128 -1.428 1.00 0.86 H new ATOM 0 HG12 VAL A 44 -8.435 -3.863 0.097 1.00 0.86 H new ATOM 0 HG13 VAL A 44 -9.313 -2.475 -0.587 1.00 0.86 H new ATOM 0 HG21 VAL A 44 -6.851 -0.849 -1.413 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -8.287 -0.216 -0.575 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -6.669 0.032 0.122 1.00 0.49 H new ATOM 661 N GLU A 45 -6.847 -2.533 3.603 1.00 0.65 N ATOM 662 CA GLU A 45 -6.440 -3.582 4.585 1.00 0.67 C ATOM 663 C GLU A 45 -7.637 -3.995 5.448 1.00 0.70 C ATOM 664 O GLU A 45 -7.897 -5.168 5.632 1.00 0.71 O ATOM 665 CB GLU A 45 -5.334 -3.026 5.480 1.00 0.73 C ATOM 666 CG GLU A 45 -4.983 -4.066 6.545 1.00 1.35 C ATOM 667 CD GLU A 45 -5.622 -3.663 7.876 1.00 2.57 C ATOM 668 OE1 GLU A 45 -5.357 -2.546 8.288 1.00 2.83 O ATOM 669 OE2 GLU A 45 -6.341 -4.495 8.406 1.00 3.73 O ATOM 0 H GLU A 45 -6.419 -1.617 3.737 1.00 0.65 H new ATOM 0 HA GLU A 45 -6.078 -4.457 4.045 1.00 0.67 H new ATOM 0 HB2 GLU A 45 -4.453 -2.786 4.884 1.00 0.73 H new ATOM 0 HB3 GLU A 45 -5.662 -2.100 5.952 1.00 0.73 H new ATOM 0 HG2 GLU A 45 -5.340 -5.050 6.240 1.00 1.35 H new ATOM 0 HG3 GLU A 45 -3.901 -4.139 6.655 1.00 1.35 H new ATOM 676 N LYS A 46 -8.341 -3.022 5.960 1.00 0.74 N ATOM 677 CA LYS A 46 -9.524 -3.342 6.811 1.00 0.79 C ATOM 678 C LYS A 46 -10.673 -3.854 5.939 1.00 0.72 C ATOM 679 O LYS A 46 -11.799 -3.946 6.386 1.00 0.82 O ATOM 680 CB LYS A 46 -9.971 -2.081 7.554 1.00 0.84 C ATOM 681 CG LYS A 46 -9.716 -0.853 6.671 1.00 1.69 C ATOM 682 CD LYS A 46 -8.312 -0.302 6.949 1.00 2.20 C ATOM 683 CE LYS A 46 -8.388 0.736 8.072 1.00 2.25 C ATOM 684 NZ LYS A 46 -9.384 0.324 9.101 1.00 1.18 N ATOM 0 H LYS A 46 -8.151 -2.028 5.828 1.00 0.74 H new ATOM 0 HA LYS A 46 -9.250 -4.115 7.529 1.00 0.79 H new ATOM 0 HB2 LYS A 46 -11.030 -2.149 7.805 1.00 0.84 H new ATOM 0 HB3 LYS A 46 -9.426 -1.987 8.494 1.00 0.84 H new ATOM 0 HG2 LYS A 46 -9.810 -1.123 5.619 1.00 1.69 H new ATOM 0 HG3 LYS A 46 -10.465 -0.087 6.871 1.00 1.69 H new ATOM 0 HD2 LYS A 46 -7.640 -1.112 7.232 1.00 2.20 H new ATOM 0 HD3 LYS A 46 -7.902 0.151 6.047 1.00 2.20 H new ATOM 0 HE2 LYS A 46 -7.407 0.853 8.534 1.00 2.25 H new ATOM 0 HE3 LYS A 46 -8.664 1.706 7.659 1.00 2.25 H new ATOM 0 HZ1 LYS A 46 -9.361 0.995 9.895 1.00 1.18 H new ATOM 0 HZ2 LYS A 46 -10.335 0.318 8.680 1.00 1.18 H new ATOM 0 HZ3 LYS A 46 -9.152 -0.629 9.447 1.00 1.18 H new ATOM 698 N HIS A 47 -10.355 -4.176 4.711 1.00 0.58 N ATOM 699 CA HIS A 47 -11.405 -4.686 3.777 1.00 0.51 C ATOM 700 C HIS A 47 -10.959 -6.017 3.157 1.00 0.51 C ATOM 701 O HIS A 47 -11.756 -6.738 2.590 1.00 0.86 O ATOM 702 CB HIS A 47 -11.623 -3.656 2.671 1.00 0.52 C ATOM 703 CG HIS A 47 -13.072 -3.731 2.189 1.00 0.70 C ATOM 704 ND1 HIS A 47 -13.981 -2.930 2.520 1.00 0.73 N ATOM 705 CD2 HIS A 47 -13.675 -4.632 1.333 1.00 1.00 C ATOM 706 CE1 HIS A 47 -15.084 -3.231 1.965 1.00 0.94 C ATOM 707 NE2 HIS A 47 -14.983 -4.306 1.188 1.00 1.08 N ATOM 0 H HIS A 47 -9.417 -4.108 4.315 1.00 0.58 H new ATOM 0 HA HIS A 47 -12.332 -4.848 4.326 1.00 0.51 H new ATOM 0 HB2 HIS A 47 -11.402 -2.655 3.042 1.00 0.52 H new ATOM 0 HB3 HIS A 47 -10.942 -3.846 1.842 1.00 0.52 H new ATOM 0 HD2 HIS A 47 -13.182 -5.465 0.854 1.00 1.00 H new ATOM 0 HE1 HIS A 47 -16.000 -2.677 2.108 1.00 0.94 H new ATOM 0 HE2 HIS A 47 -15.702 -4.765 0.629 1.00 1.08 H new ATOM 715 N LEU A 48 -9.693 -6.312 3.280 1.00 0.31 N ATOM 716 CA LEU A 48 -9.180 -7.593 2.709 1.00 0.43 C ATOM 717 C LEU A 48 -9.620 -8.771 3.584 1.00 0.82 C ATOM 718 O LEU A 48 -10.056 -8.585 4.702 1.00 0.70 O ATOM 719 CB LEU A 48 -7.651 -7.540 2.655 1.00 0.19 C ATOM 720 CG LEU A 48 -7.209 -6.940 1.318 1.00 0.37 C ATOM 721 CD1 LEU A 48 -5.853 -6.254 1.499 1.00 0.59 C ATOM 722 CD2 LEU A 48 -7.071 -8.061 0.284 1.00 0.66 C ATOM 0 H LEU A 48 -8.997 -5.729 3.746 1.00 0.31 H new ATOM 0 HA LEU A 48 -9.582 -7.728 1.705 1.00 0.43 H new ATOM 0 HB2 LEU A 48 -7.268 -6.939 3.480 1.00 0.19 H new ATOM 0 HB3 LEU A 48 -7.237 -8.542 2.771 1.00 0.19 H new ATOM 0 HG LEU A 48 -7.947 -6.214 0.978 1.00 0.37 H new ATOM 0 HD11 LEU A 48 -5.533 -5.825 0.550 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -5.942 -5.463 2.243 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -5.117 -6.985 1.833 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -6.756 -7.639 -0.670 1.00 0.66 H new ATOM 0 HD22 LEU A 48 -6.327 -8.781 0.625 1.00 0.66 H new ATOM 0 HD23 LEU A 48 -8.031 -8.562 0.160 1.00 0.66 H new