USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=4 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 90:sc= -1.07! USER MOD Single : A 23 HIS : no HD1:sc= -0.464 X(o=-0.46,f=-0.042) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0.057) USER MOD Single : A 28 SER OG : rot 99:sc= 1.31 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0261 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.0652 X(o=-0.065,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.438 3.362 -3.078 1.00 2.79 N ATOM 181 CA SER A 13 4.214 2.103 -3.284 1.00 2.35 C ATOM 182 C SER A 13 3.952 1.551 -4.718 1.00 1.91 C ATOM 183 O SER A 13 2.815 1.478 -5.137 1.00 1.72 O ATOM 184 CB SER A 13 3.748 1.069 -2.259 1.00 2.35 C ATOM 185 OG SER A 13 3.739 -0.155 -2.980 1.00 2.02 O ATOM 0 HA SER A 13 5.279 2.304 -3.164 1.00 2.35 H new ATOM 0 HB2 SER A 13 4.423 1.023 -1.404 1.00 2.35 H new ATOM 0 HB3 SER A 13 2.758 1.310 -1.871 1.00 2.35 H new ATOM 0 HG SER A 13 4.615 -0.588 -2.901 1.00 2.02 H new ATOM 191 N PRO A 14 5.006 1.169 -5.457 1.00 1.80 N ATOM 192 CA PRO A 14 4.819 0.633 -6.816 1.00 1.41 C ATOM 193 C PRO A 14 3.974 -0.648 -6.783 1.00 0.99 C ATOM 194 O PRO A 14 3.314 -0.984 -7.745 1.00 0.70 O ATOM 195 CB PRO A 14 6.229 0.323 -7.331 1.00 1.44 C ATOM 196 CG PRO A 14 7.226 0.636 -6.178 1.00 1.86 C ATOM 197 CD PRO A 14 6.416 1.238 -5.018 1.00 2.10 C ATOM 0 HA PRO A 14 4.296 1.342 -7.457 1.00 1.41 H new ATOM 0 HB2 PRO A 14 6.306 -0.722 -7.632 1.00 1.44 H new ATOM 0 HB3 PRO A 14 6.458 0.926 -8.210 1.00 1.44 H new ATOM 0 HG2 PRO A 14 7.739 -0.271 -5.858 1.00 1.86 H new ATOM 0 HG3 PRO A 14 7.993 1.334 -6.513 1.00 1.86 H new ATOM 0 HD2 PRO A 14 6.570 0.677 -4.096 1.00 2.10 H new ATOM 0 HD3 PRO A 14 6.717 2.266 -4.819 1.00 2.10 H new ATOM 205 N ALA A 15 4.017 -1.334 -5.674 1.00 1.12 N ATOM 206 CA ALA A 15 3.230 -2.598 -5.561 1.00 0.94 C ATOM 207 C ALA A 15 1.772 -2.293 -5.196 1.00 0.71 C ATOM 208 O ALA A 15 1.048 -3.161 -4.749 1.00 1.02 O ATOM 209 CB ALA A 15 3.853 -3.478 -4.478 1.00 1.35 C ATOM 0 H ALA A 15 4.557 -1.079 -4.847 1.00 1.12 H new ATOM 0 HA ALA A 15 3.248 -3.115 -6.520 1.00 0.94 H new ATOM 0 HB1 ALA A 15 3.284 -4.403 -4.389 1.00 1.35 H new ATOM 0 HB2 ALA A 15 4.884 -3.710 -4.746 1.00 1.35 H new ATOM 0 HB3 ALA A 15 3.836 -2.949 -3.525 1.00 1.35 H new ATOM 215 N ILE A 16 1.372 -1.068 -5.393 1.00 0.91 N ATOM 216 CA ILE A 16 -0.036 -0.698 -5.063 1.00 0.85 C ATOM 217 C ILE A 16 -0.931 -0.878 -6.295 1.00 0.74 C ATOM 218 O ILE A 16 -2.135 -0.990 -6.179 1.00 0.74 O ATOM 219 CB ILE A 16 -0.079 0.762 -4.608 1.00 1.14 C ATOM 220 CG1 ILE A 16 -1.367 1.000 -3.813 1.00 1.04 C ATOM 221 CG2 ILE A 16 -0.063 1.675 -5.835 1.00 1.38 C ATOM 222 CD1 ILE A 16 -1.555 2.503 -3.596 1.00 1.58 C ATOM 0 H ILE A 16 1.950 -0.314 -5.764 1.00 0.91 H new ATOM 0 HA ILE A 16 -0.400 -1.345 -4.265 1.00 0.85 H new ATOM 0 HB ILE A 16 0.786 0.980 -3.982 1.00 1.14 H new ATOM 0 HG12 ILE A 16 -2.221 0.589 -4.350 1.00 1.04 H new ATOM 0 HG13 ILE A 16 -1.316 0.486 -2.853 1.00 1.04 H new ATOM 0 HG21 ILE A 16 -0.094 2.716 -5.514 1.00 1.38 H new ATOM 0 HG22 ILE A 16 0.847 1.498 -6.408 1.00 1.38 H new ATOM 0 HG23 ILE A 16 -0.931 1.462 -6.458 1.00 1.38 H new ATOM 0 HD11 ILE A 16 -2.470 2.677 -3.031 1.00 1.58 H new ATOM 0 HD12 ILE A 16 -0.705 2.900 -3.041 1.00 1.58 H new ATOM 0 HD13 ILE A 16 -1.624 3.004 -4.561 1.00 1.58 H new ATOM 234 N ARG A 17 -0.322 -0.904 -7.450 1.00 0.71 N ATOM 235 CA ARG A 17 -1.122 -1.078 -8.698 1.00 0.72 C ATOM 236 C ARG A 17 -1.414 -2.564 -8.932 1.00 0.54 C ATOM 237 O ARG A 17 -2.395 -2.916 -9.555 1.00 0.91 O ATOM 238 CB ARG A 17 -0.334 -0.522 -9.884 1.00 0.81 C ATOM 239 CG ARG A 17 0.477 0.694 -9.427 1.00 0.62 C ATOM 240 CD ARG A 17 1.111 1.363 -10.649 1.00 1.10 C ATOM 241 NE ARG A 17 0.513 2.717 -10.824 1.00 1.16 N ATOM 242 CZ ARG A 17 -0.767 2.828 -11.051 1.00 1.68 C ATOM 243 NH1 ARG A 17 -1.197 2.756 -12.281 1.00 2.51 N ATOM 244 NH2 ARG A 17 -1.573 3.009 -10.041 1.00 2.32 N ATOM 0 H ARG A 17 0.685 -0.813 -7.584 1.00 0.71 H new ATOM 0 HA ARG A 17 -2.065 -0.542 -8.597 1.00 0.72 H new ATOM 0 HB2 ARG A 17 0.331 -1.287 -10.285 1.00 0.81 H new ATOM 0 HB3 ARG A 17 -1.015 -0.239 -10.687 1.00 0.81 H new ATOM 0 HG2 ARG A 17 -0.168 1.400 -8.904 1.00 0.62 H new ATOM 0 HG3 ARG A 17 1.251 0.387 -8.723 1.00 0.62 H new ATOM 0 HD2 ARG A 17 2.190 1.442 -10.518 1.00 1.10 H new ATOM 0 HD3 ARG A 17 0.942 0.758 -11.540 1.00 1.10 H new ATOM 0 HE ARG A 17 1.099 3.550 -10.767 1.00 1.16 H new ATOM 0 HH11 ARG A 17 -0.536 2.615 -13.045 1.00 2.51 H new ATOM 0 HH12 ARG A 17 -2.194 2.840 -12.478 1.00 2.51 H new ATOM 0 HH21 ARG A 17 -1.199 3.062 -9.093 1.00 2.32 H new ATOM 0 HH22 ARG A 17 -2.577 3.098 -10.199 1.00 2.32 H new ATOM 258 N ARG A 18 -0.553 -3.404 -8.425 1.00 0.07 N ATOM 259 CA ARG A 18 -0.763 -4.871 -8.606 1.00 0.35 C ATOM 260 C ARG A 18 -1.524 -5.447 -7.407 1.00 0.33 C ATOM 261 O ARG A 18 -1.726 -6.642 -7.313 1.00 0.67 O ATOM 262 CB ARG A 18 0.596 -5.559 -8.728 1.00 0.59 C ATOM 263 CG ARG A 18 1.284 -5.092 -10.013 1.00 0.57 C ATOM 264 CD ARG A 18 1.468 -6.290 -10.948 1.00 0.85 C ATOM 265 NE ARG A 18 2.408 -7.259 -10.317 1.00 2.05 N ATOM 266 CZ ARG A 18 2.345 -8.520 -10.648 1.00 2.79 C ATOM 267 NH1 ARG A 18 3.044 -8.940 -11.667 1.00 2.80 N ATOM 268 NH2 ARG A 18 1.588 -9.319 -9.947 1.00 3.96 N ATOM 0 H ARG A 18 0.280 -3.142 -7.898 1.00 0.07 H new ATOM 0 HA ARG A 18 -1.348 -5.043 -9.510 1.00 0.35 H new ATOM 0 HB2 ARG A 18 1.216 -5.322 -7.863 1.00 0.59 H new ATOM 0 HB3 ARG A 18 0.469 -6.641 -8.742 1.00 0.59 H new ATOM 0 HG2 ARG A 18 0.686 -4.323 -10.501 1.00 0.57 H new ATOM 0 HG3 ARG A 18 2.250 -4.645 -9.781 1.00 0.57 H new ATOM 0 HD2 ARG A 18 0.508 -6.768 -11.140 1.00 0.85 H new ATOM 0 HD3 ARG A 18 1.858 -5.960 -11.911 1.00 0.85 H new ATOM 0 HE ARG A 18 3.094 -6.940 -9.633 1.00 2.05 H new ATOM 0 HH11 ARG A 18 3.627 -8.286 -12.190 1.00 2.80 H new ATOM 0 HH12 ARG A 18 3.007 -9.922 -11.941 1.00 2.80 H new ATOM 0 HH21 ARG A 18 1.058 -8.955 -9.155 1.00 3.96 H new ATOM 0 HH22 ARG A 18 1.526 -10.307 -10.191 1.00 3.96 H new ATOM 282 N LEU A 19 -1.929 -4.584 -6.514 1.00 0.15 N ATOM 283 CA LEU A 19 -2.677 -5.065 -5.316 1.00 0.25 C ATOM 284 C LEU A 19 -4.159 -5.257 -5.659 1.00 0.13 C ATOM 285 O LEU A 19 -4.724 -6.305 -5.415 1.00 0.15 O ATOM 286 CB LEU A 19 -2.542 -4.034 -4.196 1.00 0.45 C ATOM 287 CG LEU A 19 -3.029 -4.652 -2.883 1.00 0.63 C ATOM 288 CD1 LEU A 19 -1.832 -5.219 -2.118 1.00 0.82 C ATOM 289 CD2 LEU A 19 -3.700 -3.568 -2.035 1.00 0.84 C ATOM 0 H LEU A 19 -1.776 -3.577 -6.561 1.00 0.15 H new ATOM 0 HA LEU A 19 -2.264 -6.021 -4.994 1.00 0.25 H new ATOM 0 HB2 LEU A 19 -1.503 -3.717 -4.100 1.00 0.45 H new ATOM 0 HB3 LEU A 19 -3.126 -3.144 -4.432 1.00 0.45 H new ATOM 0 HG LEU A 19 -3.742 -5.449 -3.094 1.00 0.63 H new ATOM 0 HD11 LEU A 19 -2.174 -5.660 -1.182 1.00 0.82 H new ATOM 0 HD12 LEU A 19 -1.343 -5.983 -2.722 1.00 0.82 H new ATOM 0 HD13 LEU A 19 -1.124 -4.418 -1.904 1.00 0.82 H new ATOM 0 HD21 LEU A 19 -4.049 -4.003 -1.098 1.00 0.84 H new ATOM 0 HD22 LEU A 19 -2.982 -2.776 -1.822 1.00 0.84 H new ATOM 0 HD23 LEU A 19 -4.548 -3.152 -2.580 1.00 0.84 H new ATOM 301 N LEU A 20 -4.757 -4.240 -6.217 1.00 0.23 N ATOM 302 CA LEU A 20 -6.199 -4.348 -6.583 1.00 0.22 C ATOM 303 C LEU A 20 -6.409 -5.493 -7.580 1.00 0.19 C ATOM 304 O LEU A 20 -7.525 -5.883 -7.856 1.00 0.27 O ATOM 305 CB LEU A 20 -6.656 -3.034 -7.215 1.00 0.35 C ATOM 306 CG LEU A 20 -6.583 -1.920 -6.168 1.00 0.35 C ATOM 307 CD1 LEU A 20 -6.243 -0.599 -6.861 1.00 0.48 C ATOM 308 CD2 LEU A 20 -7.941 -1.791 -5.475 1.00 0.39 C ATOM 0 H LEU A 20 -4.315 -3.347 -6.434 1.00 0.23 H new ATOM 0 HA LEU A 20 -6.781 -4.551 -5.684 1.00 0.22 H new ATOM 0 HB2 LEU A 20 -6.025 -2.789 -8.069 1.00 0.35 H new ATOM 0 HB3 LEU A 20 -7.675 -3.132 -7.589 1.00 0.35 H new ATOM 0 HG LEU A 20 -5.815 -2.157 -5.431 1.00 0.35 H new ATOM 0 HD11 LEU A 20 -6.190 0.198 -6.119 1.00 0.48 H new ATOM 0 HD12 LEU A 20 -5.281 -0.690 -7.366 1.00 0.48 H new ATOM 0 HD13 LEU A 20 -7.016 -0.363 -7.593 1.00 0.48 H new ATOM 0 HD21 LEU A 20 -7.894 -0.999 -4.728 1.00 0.39 H new ATOM 0 HD22 LEU A 20 -8.705 -1.549 -6.214 1.00 0.39 H new ATOM 0 HD23 LEU A 20 -8.192 -2.734 -4.989 1.00 0.39 H new ATOM 320 N ALA A 21 -5.326 -6.008 -8.097 1.00 0.58 N ATOM 321 CA ALA A 21 -5.441 -7.127 -9.077 1.00 0.76 C ATOM 322 C ALA A 21 -5.363 -8.476 -8.354 1.00 0.84 C ATOM 323 O ALA A 21 -5.735 -9.497 -8.897 1.00 0.89 O ATOM 324 CB ALA A 21 -4.300 -7.026 -10.089 1.00 1.05 C ATOM 0 H ALA A 21 -4.375 -5.706 -7.886 1.00 0.58 H new ATOM 0 HA ALA A 21 -6.401 -7.057 -9.589 1.00 0.76 H new ATOM 0 HB1 ALA A 21 -4.378 -7.841 -10.808 1.00 1.05 H new ATOM 0 HB2 ALA A 21 -4.362 -6.072 -10.613 1.00 1.05 H new ATOM 0 HB3 ALA A 21 -3.345 -7.092 -9.568 1.00 1.05 H new ATOM 330 N GLU A 22 -4.880 -8.450 -7.142 1.00 0.92 N ATOM 331 CA GLU A 22 -4.770 -9.722 -6.369 1.00 1.12 C ATOM 332 C GLU A 22 -6.076 -9.997 -5.612 1.00 1.10 C ATOM 333 O GLU A 22 -6.497 -11.130 -5.491 1.00 1.26 O ATOM 334 CB GLU A 22 -3.618 -9.602 -5.372 1.00 1.19 C ATOM 335 CG GLU A 22 -3.544 -10.880 -4.533 1.00 1.77 C ATOM 336 CD GLU A 22 -2.079 -11.275 -4.343 1.00 1.72 C ATOM 337 OE1 GLU A 22 -1.410 -11.382 -5.358 1.00 0.73 O ATOM 338 OE2 GLU A 22 -1.710 -11.448 -3.193 1.00 2.82 O ATOM 0 H GLU A 22 -4.559 -7.612 -6.656 1.00 0.92 H new ATOM 0 HA GLU A 22 -4.582 -10.546 -7.057 1.00 1.12 H new ATOM 0 HB2 GLU A 22 -2.678 -9.445 -5.901 1.00 1.19 H new ATOM 0 HB3 GLU A 22 -3.769 -8.737 -4.726 1.00 1.19 H new ATOM 0 HG2 GLU A 22 -4.018 -10.721 -3.565 1.00 1.77 H new ATOM 0 HG3 GLU A 22 -4.089 -11.685 -5.027 1.00 1.77 H new ATOM 345 N HIS A 23 -6.685 -8.950 -5.122 1.00 0.93 N ATOM 346 CA HIS A 23 -7.964 -9.127 -4.370 1.00 0.99 C ATOM 347 C HIS A 23 -9.160 -8.821 -5.279 1.00 0.75 C ATOM 348 O HIS A 23 -10.282 -9.169 -4.971 1.00 0.69 O ATOM 349 CB HIS A 23 -7.976 -8.176 -3.175 1.00 1.03 C ATOM 350 CG HIS A 23 -6.622 -8.239 -2.467 1.00 1.20 C ATOM 351 ND1 HIS A 23 -6.085 -9.287 -2.038 1.00 1.38 N ATOM 352 CD2 HIS A 23 -5.739 -7.223 -2.156 1.00 1.22 C ATOM 353 CE1 HIS A 23 -4.963 -9.042 -1.493 1.00 1.49 C ATOM 354 NE2 HIS A 23 -4.660 -7.746 -1.522 1.00 1.40 N ATOM 0 H HIS A 23 -6.357 -7.988 -5.208 1.00 0.93 H new ATOM 0 HA HIS A 23 -8.039 -10.159 -4.026 1.00 0.99 H new ATOM 0 HB2 HIS A 23 -8.179 -7.158 -3.508 1.00 1.03 H new ATOM 0 HB3 HIS A 23 -8.774 -8.451 -2.485 1.00 1.03 H new ATOM 0 HD2 HIS A 23 -5.885 -6.177 -2.382 1.00 1.22 H new ATOM 0 HE1 HIS A 23 -4.328 -9.799 -1.056 1.00 1.49 H new ATOM 0 HE2 HIS A 23 -3.833 -7.271 -1.162 1.00 1.40 H new ATOM 362 N ASN A 24 -8.891 -8.172 -6.379 1.00 0.63 N ATOM 363 CA ASN A 24 -9.999 -7.836 -7.322 1.00 0.41 C ATOM 364 C ASN A 24 -11.103 -7.063 -6.590 1.00 0.34 C ATOM 365 O ASN A 24 -12.187 -7.573 -6.383 1.00 0.36 O ATOM 366 CB ASN A 24 -10.575 -9.129 -7.894 1.00 0.44 C ATOM 367 CG ASN A 24 -11.345 -8.813 -9.177 1.00 0.95 C ATOM 368 OD1 ASN A 24 -12.528 -8.537 -9.152 1.00 2.05 O ATOM 369 ND2 ASN A 24 -10.711 -8.838 -10.317 1.00 0.91 N ATOM 0 H ASN A 24 -7.962 -7.862 -6.665 1.00 0.63 H new ATOM 0 HA ASN A 24 -9.609 -7.213 -8.127 1.00 0.41 H new ATOM 0 HB2 ASN A 24 -9.773 -9.837 -8.102 1.00 0.44 H new ATOM 0 HB3 ASN A 24 -11.236 -9.600 -7.166 1.00 0.44 H new ATOM 0 HD21 ASN A 24 -11.208 -8.626 -11.182 1.00 0.91 H new ATOM 0 HD22 ASN A 24 -9.718 -9.069 -10.343 1.00 0.91 H new ATOM 376 N LEU A 25 -10.803 -5.845 -6.222 1.00 0.38 N ATOM 377 CA LEU A 25 -11.820 -5.020 -5.500 1.00 0.51 C ATOM 378 C LEU A 25 -11.750 -3.564 -5.975 1.00 0.35 C ATOM 379 O LEU A 25 -10.747 -2.901 -5.804 1.00 0.78 O ATOM 380 CB LEU A 25 -11.540 -5.081 -3.999 1.00 0.82 C ATOM 381 CG LEU A 25 -12.314 -6.254 -3.389 1.00 1.41 C ATOM 382 CD1 LEU A 25 -11.613 -6.706 -2.106 1.00 1.73 C ATOM 383 CD2 LEU A 25 -13.740 -5.803 -3.058 1.00 1.66 C ATOM 0 H LEU A 25 -9.906 -5.388 -6.388 1.00 0.38 H new ATOM 0 HA LEU A 25 -12.816 -5.412 -5.708 1.00 0.51 H new ATOM 0 HB2 LEU A 25 -10.472 -5.203 -3.821 1.00 0.82 H new ATOM 0 HB3 LEU A 25 -11.838 -4.147 -3.523 1.00 0.82 H new ATOM 0 HG LEU A 25 -12.349 -7.081 -4.099 1.00 1.41 H new ATOM 0 HD11 LEU A 25 -12.160 -7.541 -1.667 1.00 1.73 H new ATOM 0 HD12 LEU A 25 -10.596 -7.021 -2.339 1.00 1.73 H new ATOM 0 HD13 LEU A 25 -11.584 -5.879 -1.397 1.00 1.73 H new ATOM 0 HD21 LEU A 25 -14.293 -6.636 -2.624 1.00 1.66 H new ATOM 0 HD22 LEU A 25 -13.705 -4.979 -2.345 1.00 1.66 H new ATOM 0 HD23 LEU A 25 -14.238 -5.473 -3.970 1.00 1.66 H new ATOM 395 N ASP A 26 -12.820 -3.100 -6.560 1.00 0.74 N ATOM 396 CA ASP A 26 -12.833 -1.691 -7.052 1.00 0.81 C ATOM 397 C ASP A 26 -12.601 -0.721 -5.888 1.00 0.65 C ATOM 398 O ASP A 26 -13.446 -0.566 -5.028 1.00 0.71 O ATOM 399 CB ASP A 26 -14.186 -1.400 -7.697 1.00 1.20 C ATOM 400 CG ASP A 26 -14.013 -0.333 -8.779 1.00 2.68 C ATOM 401 OD1 ASP A 26 -13.763 0.796 -8.390 1.00 3.79 O ATOM 402 OD2 ASP A 26 -14.140 -0.707 -9.934 1.00 3.04 O ATOM 0 H ASP A 26 -13.678 -3.628 -6.718 1.00 0.74 H new ATOM 0 HA ASP A 26 -12.036 -1.559 -7.784 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -14.598 -2.311 -8.131 1.00 1.20 H new ATOM 0 HB3 ASP A 26 -14.895 -1.058 -6.943 1.00 1.20 H new ATOM 407 N ALA A 27 -11.459 -0.090 -5.887 1.00 0.57 N ATOM 408 CA ALA A 27 -11.153 0.874 -4.790 1.00 0.52 C ATOM 409 C ALA A 27 -12.252 1.939 -4.695 1.00 0.63 C ATOM 410 O ALA A 27 -12.535 2.449 -3.629 1.00 0.45 O ATOM 411 CB ALA A 27 -9.813 1.550 -5.081 1.00 0.68 C ATOM 0 H ALA A 27 -10.729 -0.198 -6.592 1.00 0.57 H new ATOM 0 HA ALA A 27 -11.103 0.336 -3.843 1.00 0.52 H new ATOM 0 HB1 ALA A 27 -9.581 2.257 -4.284 1.00 0.68 H new ATOM 0 HB2 ALA A 27 -9.029 0.795 -5.136 1.00 0.68 H new ATOM 0 HB3 ALA A 27 -9.872 2.081 -6.031 1.00 0.68 H new ATOM 417 N SER A 28 -12.848 2.250 -5.813 1.00 1.04 N ATOM 418 CA SER A 28 -13.929 3.279 -5.806 1.00 1.21 C ATOM 419 C SER A 28 -14.996 2.922 -4.765 1.00 0.99 C ATOM 420 O SER A 28 -15.748 3.769 -4.328 1.00 0.91 O ATOM 421 CB SER A 28 -14.570 3.340 -7.191 1.00 1.68 C ATOM 422 OG SER A 28 -13.466 3.331 -8.085 1.00 2.77 O ATOM 0 H SER A 28 -12.637 1.841 -6.724 1.00 1.04 H new ATOM 0 HA SER A 28 -13.499 4.248 -5.551 1.00 1.21 H new ATOM 0 HB2 SER A 28 -15.229 2.489 -7.363 1.00 1.68 H new ATOM 0 HB3 SER A 28 -15.173 4.240 -7.312 1.00 1.68 H new ATOM 0 HG SER A 28 -13.331 2.423 -8.429 1.00 2.77 H new ATOM 428 N ALA A 29 -15.036 1.672 -4.390 1.00 0.97 N ATOM 429 CA ALA A 29 -16.048 1.242 -3.381 1.00 1.00 C ATOM 430 C ALA A 29 -15.454 1.321 -1.970 1.00 0.72 C ATOM 431 O ALA A 29 -16.173 1.436 -0.997 1.00 0.85 O ATOM 432 CB ALA A 29 -16.470 -0.195 -3.677 1.00 1.36 C ATOM 0 H ALA A 29 -14.419 0.936 -4.734 1.00 0.97 H new ATOM 0 HA ALA A 29 -16.914 1.902 -3.436 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -17.210 -0.516 -2.943 1.00 1.36 H new ATOM 0 HB2 ALA A 29 -16.903 -0.249 -4.676 1.00 1.36 H new ATOM 0 HB3 ALA A 29 -15.599 -0.848 -3.624 1.00 1.36 H new ATOM 438 N ILE A 30 -14.153 1.258 -1.890 1.00 0.51 N ATOM 439 CA ILE A 30 -13.497 1.328 -0.550 1.00 0.61 C ATOM 440 C ILE A 30 -13.228 2.789 -0.172 1.00 0.59 C ATOM 441 O ILE A 30 -12.814 3.580 -0.997 1.00 0.51 O ATOM 442 CB ILE A 30 -12.167 0.560 -0.602 1.00 0.70 C ATOM 443 CG1 ILE A 30 -12.410 -0.855 -1.169 1.00 0.80 C ATOM 444 CG2 ILE A 30 -11.563 0.467 0.812 1.00 1.09 C ATOM 445 CD1 ILE A 30 -13.527 -1.556 -0.382 1.00 1.23 C ATOM 0 H ILE A 30 -13.520 1.162 -2.684 1.00 0.51 H new ATOM 0 HA ILE A 30 -14.154 0.884 0.198 1.00 0.61 H new ATOM 0 HB ILE A 30 -11.468 1.089 -1.250 1.00 0.70 H new ATOM 0 HG12 ILE A 30 -12.682 -0.791 -2.223 1.00 0.80 H new ATOM 0 HG13 ILE A 30 -11.492 -1.440 -1.112 1.00 0.80 H new ATOM 0 HG21 ILE A 30 -10.620 -0.078 0.770 1.00 1.09 H new ATOM 0 HG22 ILE A 30 -11.385 1.471 1.198 1.00 1.09 H new ATOM 0 HG23 ILE A 30 -12.256 -0.057 1.470 1.00 1.09 H new ATOM 0 HD11 ILE A 30 -13.690 -2.553 -0.791 1.00 1.23 H new ATOM 0 HD12 ILE A 30 -13.238 -1.636 0.666 1.00 1.23 H new ATOM 0 HD13 ILE A 30 -14.447 -0.977 -0.462 1.00 1.23 H new ATOM 457 N LYS A 31 -13.469 3.113 1.069 1.00 0.92 N ATOM 458 CA LYS A 31 -13.233 4.518 1.518 1.00 1.11 C ATOM 459 C LYS A 31 -11.737 4.847 1.461 1.00 1.06 C ATOM 460 O LYS A 31 -10.918 3.985 1.213 1.00 1.49 O ATOM 461 CB LYS A 31 -13.735 4.673 2.952 1.00 1.52 C ATOM 462 CG LYS A 31 -15.058 5.443 2.941 1.00 1.01 C ATOM 463 CD LYS A 31 -15.613 5.509 4.364 1.00 1.60 C ATOM 464 CE LYS A 31 -17.060 6.003 4.316 1.00 1.65 C ATOM 465 NZ LYS A 31 -17.448 6.612 5.618 1.00 2.64 N ATOM 0 H LYS A 31 -13.815 2.475 1.786 1.00 0.92 H new ATOM 0 HA LYS A 31 -13.769 5.202 0.860 1.00 1.11 H new ATOM 0 HB2 LYS A 31 -13.874 3.693 3.409 1.00 1.52 H new ATOM 0 HB3 LYS A 31 -12.997 5.203 3.553 1.00 1.52 H new ATOM 0 HG2 LYS A 31 -14.904 6.449 2.551 1.00 1.01 H new ATOM 0 HG3 LYS A 31 -15.773 4.952 2.281 1.00 1.01 H new ATOM 0 HD2 LYS A 31 -15.567 4.525 4.831 1.00 1.60 H new ATOM 0 HD3 LYS A 31 -15.007 6.180 4.973 1.00 1.60 H new ATOM 0 HE2 LYS A 31 -17.174 6.736 3.517 1.00 1.65 H new ATOM 0 HE3 LYS A 31 -17.726 5.172 4.084 1.00 1.65 H new ATOM 0 HZ1 LYS A 31 -18.433 6.942 5.567 1.00 2.64 H new ATOM 0 HZ2 LYS A 31 -17.359 5.903 6.373 1.00 2.64 H new ATOM 0 HZ3 LYS A 31 -16.823 7.418 5.824 1.00 2.64 H new ATOM 479 N GLY A 32 -11.415 6.091 1.694 1.00 1.50 N ATOM 480 CA GLY A 32 -9.980 6.493 1.659 1.00 1.40 C ATOM 481 C GLY A 32 -9.714 7.610 2.669 1.00 1.65 C ATOM 482 O GLY A 32 -9.737 8.777 2.329 1.00 1.57 O ATOM 0 H GLY A 32 -12.076 6.839 1.905 1.00 1.50 H new ATOM 0 HA2 GLY A 32 -9.349 5.633 1.884 1.00 1.40 H new ATOM 0 HA3 GLY A 32 -9.714 6.829 0.657 1.00 1.40 H new ATOM 486 N THR A 33 -9.466 7.229 3.892 1.00 2.04 N ATOM 487 CA THR A 33 -9.196 8.258 4.940 1.00 2.30 C ATOM 488 C THR A 33 -7.687 8.489 5.077 1.00 2.59 C ATOM 489 O THR A 33 -7.216 8.941 6.102 1.00 3.19 O ATOM 490 CB THR A 33 -9.761 7.772 6.277 1.00 2.42 C ATOM 491 OG1 THR A 33 -9.261 6.447 6.424 1.00 2.52 O ATOM 492 CG2 THR A 33 -11.280 7.626 6.223 1.00 2.19 C ATOM 0 H THR A 33 -9.438 6.260 4.211 1.00 2.04 H new ATOM 0 HA THR A 33 -9.672 9.196 4.654 1.00 2.30 H new ATOM 0 HB THR A 33 -9.491 8.470 7.070 1.00 2.42 H new ATOM 0 HG1 THR A 33 -9.584 6.067 7.268 1.00 2.52 H new ATOM 0 HG21 THR A 33 -11.647 7.279 7.189 1.00 2.19 H new ATOM 0 HG22 THR A 33 -11.730 8.591 5.989 1.00 2.19 H new ATOM 0 HG23 THR A 33 -11.549 6.904 5.452 1.00 2.19 H new ATOM 500 N GLY A 34 -6.962 8.174 4.039 1.00 2.21 N ATOM 501 CA GLY A 34 -5.484 8.369 4.090 1.00 2.48 C ATOM 502 C GLY A 34 -5.148 9.838 4.353 1.00 2.64 C ATOM 503 O GLY A 34 -6.020 10.636 4.632 1.00 2.62 O ATOM 0 H GLY A 34 -7.324 7.793 3.165 1.00 2.21 H new ATOM 0 HA2 GLY A 34 -5.056 7.745 4.875 1.00 2.48 H new ATOM 0 HA3 GLY A 34 -5.036 8.050 3.149 1.00 2.48 H new ATOM 507 N VAL A 35 -3.888 10.163 4.259 1.00 2.83 N ATOM 508 CA VAL A 35 -3.476 11.577 4.501 1.00 3.03 C ATOM 509 C VAL A 35 -4.125 12.499 3.464 1.00 2.82 C ATOM 510 O VAL A 35 -3.799 12.449 2.294 1.00 2.58 O ATOM 511 CB VAL A 35 -1.956 11.680 4.395 1.00 3.24 C ATOM 512 CG1 VAL A 35 -1.504 13.033 4.950 1.00 3.72 C ATOM 513 CG2 VAL A 35 -1.316 10.560 5.218 1.00 3.53 C ATOM 0 H VAL A 35 -3.132 9.519 4.028 1.00 2.83 H new ATOM 0 HA VAL A 35 -3.800 11.882 5.496 1.00 3.03 H new ATOM 0 HB VAL A 35 -1.653 11.589 3.352 1.00 3.24 H new ATOM 0 HG11 VAL A 35 -0.419 13.112 4.877 1.00 3.72 H new ATOM 0 HG12 VAL A 35 -1.966 13.835 4.374 1.00 3.72 H new ATOM 0 HG13 VAL A 35 -1.804 13.117 5.994 1.00 3.72 H new ATOM 0 HG21 VAL A 35 -0.231 10.630 5.145 1.00 3.53 H new ATOM 0 HG22 VAL A 35 -1.617 10.658 6.261 1.00 3.53 H new ATOM 0 HG23 VAL A 35 -1.644 9.594 4.835 1.00 3.53 H new ATOM 523 N GLY A 36 -5.031 13.324 3.916 1.00 3.27 N ATOM 524 CA GLY A 36 -5.710 14.252 2.971 1.00 3.27 C ATOM 525 C GLY A 36 -7.019 13.638 2.470 1.00 3.28 C ATOM 526 O GLY A 36 -7.720 14.228 1.673 1.00 3.28 O ATOM 0 H GLY A 36 -5.327 13.394 4.890 1.00 3.27 H new ATOM 0 HA2 GLY A 36 -5.912 15.202 3.466 1.00 3.27 H new ATOM 0 HA3 GLY A 36 -5.054 14.466 2.127 1.00 3.27 H new ATOM 530 N GLY A 37 -7.320 12.461 2.950 1.00 3.36 N ATOM 531 CA GLY A 37 -8.578 11.792 2.513 1.00 3.45 C ATOM 532 C GLY A 37 -8.348 11.025 1.208 1.00 2.96 C ATOM 533 O GLY A 37 -9.266 10.819 0.439 1.00 3.15 O ATOM 0 H GLY A 37 -6.755 11.939 3.619 1.00 3.36 H new ATOM 0 HA2 GLY A 37 -8.922 11.108 3.289 1.00 3.45 H new ATOM 0 HA3 GLY A 37 -9.363 12.535 2.372 1.00 3.45 H new ATOM 537 N ARG A 38 -7.124 10.619 0.989 1.00 2.45 N ATOM 538 CA ARG A 38 -6.809 9.865 -0.263 1.00 2.07 C ATOM 539 C ARG A 38 -6.702 8.364 0.030 1.00 1.66 C ATOM 540 O ARG A 38 -6.420 7.964 1.141 1.00 1.55 O ATOM 541 CB ARG A 38 -5.478 10.367 -0.820 1.00 1.63 C ATOM 542 CG ARG A 38 -5.617 11.842 -1.199 1.00 2.50 C ATOM 543 CD ARG A 38 -4.319 12.315 -1.855 1.00 2.05 C ATOM 544 NE ARG A 38 -4.382 13.792 -2.045 1.00 3.47 N ATOM 545 CZ ARG A 38 -5.276 14.297 -2.850 1.00 4.41 C ATOM 546 NH1 ARG A 38 -5.302 13.897 -4.093 1.00 4.28 N ATOM 547 NH2 ARG A 38 -6.113 15.185 -2.387 1.00 5.76 N ATOM 0 H ARG A 38 -6.335 10.775 1.616 1.00 2.45 H new ATOM 0 HA ARG A 38 -7.607 10.025 -0.988 1.00 2.07 H new ATOM 0 HB2 ARG A 38 -4.689 10.242 -0.078 1.00 1.63 H new ATOM 0 HB3 ARG A 38 -5.191 9.780 -1.692 1.00 1.63 H new ATOM 0 HG2 ARG A 38 -6.455 11.977 -1.883 1.00 2.50 H new ATOM 0 HG3 ARG A 38 -5.830 12.440 -0.313 1.00 2.50 H new ATOM 0 HD2 ARG A 38 -3.464 12.052 -1.232 1.00 2.05 H new ATOM 0 HD3 ARG A 38 -4.179 11.817 -2.815 1.00 2.05 H new ATOM 0 HE ARG A 38 -3.732 14.403 -1.550 1.00 3.47 H new ATOM 0 HH11 ARG A 38 -4.631 13.202 -4.419 1.00 4.28 H new ATOM 0 HH12 ARG A 38 -5.993 14.280 -4.738 1.00 4.28 H new ATOM 0 HH21 ARG A 38 -6.062 15.474 -1.410 1.00 5.76 H new ATOM 0 HH22 ARG A 38 -6.818 15.590 -3.002 1.00 5.76 H new ATOM 561 N LEU A 39 -6.933 7.567 -0.979 1.00 1.53 N ATOM 562 CA LEU A 39 -6.845 6.090 -0.781 1.00 1.12 C ATOM 563 C LEU A 39 -5.386 5.678 -0.557 1.00 0.83 C ATOM 564 O LEU A 39 -4.483 6.241 -1.145 1.00 1.14 O ATOM 565 CB LEU A 39 -7.390 5.387 -2.024 1.00 0.99 C ATOM 566 CG LEU A 39 -7.620 3.906 -1.705 1.00 0.81 C ATOM 567 CD1 LEU A 39 -9.070 3.705 -1.262 1.00 0.96 C ATOM 568 CD2 LEU A 39 -7.359 3.074 -2.963 1.00 0.42 C ATOM 0 H LEU A 39 -7.176 7.870 -1.922 1.00 1.53 H new ATOM 0 HA LEU A 39 -7.431 5.805 0.093 1.00 1.12 H new ATOM 0 HB2 LEU A 39 -8.324 5.853 -2.340 1.00 0.99 H new ATOM 0 HB3 LEU A 39 -6.687 5.488 -2.851 1.00 0.99 H new ATOM 0 HG LEU A 39 -6.945 3.592 -0.909 1.00 0.81 H new ATOM 0 HD11 LEU A 39 -9.238 2.652 -1.034 1.00 0.96 H new ATOM 0 HD12 LEU A 39 -9.265 4.305 -0.373 1.00 0.96 H new ATOM 0 HD13 LEU A 39 -9.741 4.014 -2.063 1.00 0.96 H new ATOM 0 HD21 LEU A 39 -7.521 2.019 -2.742 1.00 0.42 H new ATOM 0 HD22 LEU A 39 -8.040 3.388 -3.754 1.00 0.42 H new ATOM 0 HD23 LEU A 39 -6.330 3.222 -3.290 1.00 0.42 H new ATOM 580 N THR A 40 -5.187 4.703 0.290 1.00 0.73 N ATOM 581 CA THR A 40 -3.792 4.245 0.566 1.00 0.52 C ATOM 582 C THR A 40 -3.762 2.724 0.753 1.00 0.51 C ATOM 583 O THR A 40 -4.791 2.079 0.792 1.00 0.78 O ATOM 584 CB THR A 40 -3.284 4.925 1.840 1.00 0.49 C ATOM 585 OG1 THR A 40 -4.374 4.845 2.754 1.00 0.24 O ATOM 586 CG2 THR A 40 -3.049 6.417 1.623 1.00 0.64 C ATOM 0 H THR A 40 -5.920 4.208 0.798 1.00 0.73 H new ATOM 0 HA THR A 40 -3.154 4.510 -0.277 1.00 0.52 H new ATOM 0 HB THR A 40 -2.356 4.455 2.167 1.00 0.49 H new ATOM 0 HG1 THR A 40 -4.120 5.263 3.603 1.00 0.24 H new ATOM 0 HG21 THR A 40 -2.689 6.867 2.548 1.00 0.64 H new ATOM 0 HG22 THR A 40 -2.306 6.558 0.838 1.00 0.64 H new ATOM 0 HG23 THR A 40 -3.984 6.893 1.328 1.00 0.64 H new ATOM 594 N ARG A 41 -2.578 2.184 0.863 1.00 0.74 N ATOM 595 CA ARG A 41 -2.460 0.708 1.048 1.00 0.87 C ATOM 596 C ARG A 41 -2.917 0.315 2.458 1.00 1.00 C ATOM 597 O ARG A 41 -2.975 -0.851 2.792 1.00 1.31 O ATOM 598 CB ARG A 41 -1.001 0.296 0.853 1.00 1.03 C ATOM 599 CG ARG A 41 -0.951 -1.138 0.319 1.00 1.52 C ATOM 600 CD ARG A 41 0.463 -1.694 0.504 1.00 1.73 C ATOM 601 NE ARG A 41 1.413 -0.888 -0.314 1.00 3.02 N ATOM 602 CZ ARG A 41 2.663 -0.803 0.051 1.00 3.61 C ATOM 603 NH1 ARG A 41 2.948 -0.278 1.212 1.00 3.30 N ATOM 604 NH2 ARG A 41 3.588 -1.247 -0.756 1.00 4.76 N ATOM 0 H ARG A 41 -1.695 2.694 0.833 1.00 0.74 H new ATOM 0 HA ARG A 41 -3.091 0.202 0.318 1.00 0.87 H new ATOM 0 HB2 ARG A 41 -0.509 0.974 0.156 1.00 1.03 H new ATOM 0 HB3 ARG A 41 -0.462 0.364 1.798 1.00 1.03 H new ATOM 0 HG2 ARG A 41 -1.672 -1.761 0.848 1.00 1.52 H new ATOM 0 HG3 ARG A 41 -1.227 -1.156 -0.735 1.00 1.52 H new ATOM 0 HD2 ARG A 41 0.747 -1.657 1.556 1.00 1.73 H new ATOM 0 HD3 ARG A 41 0.499 -2.740 0.200 1.00 1.73 H new ATOM 0 HE ARG A 41 1.089 -0.407 -1.153 1.00 3.02 H new ATOM 0 HH11 ARG A 41 2.199 0.058 1.818 1.00 3.30 H new ATOM 0 HH12 ARG A 41 3.920 -0.204 1.513 1.00 3.30 H new ATOM 0 HH21 ARG A 41 3.329 -1.652 -1.655 1.00 4.76 H new ATOM 0 HH22 ARG A 41 4.570 -1.189 -0.487 1.00 4.76 H new ATOM 618 N GLU A 42 -3.231 1.301 3.253 1.00 0.87 N ATOM 619 CA GLU A 42 -3.686 1.004 4.642 1.00 0.97 C ATOM 620 C GLU A 42 -5.216 0.972 4.703 1.00 0.93 C ATOM 621 O GLU A 42 -5.792 0.553 5.687 1.00 1.26 O ATOM 622 CB GLU A 42 -3.162 2.091 5.580 1.00 1.01 C ATOM 623 CG GLU A 42 -1.678 1.840 5.856 1.00 1.62 C ATOM 624 CD GLU A 42 -1.103 3.023 6.639 1.00 1.53 C ATOM 625 OE1 GLU A 42 -1.542 3.192 7.763 1.00 0.78 O ATOM 626 OE2 GLU A 42 -0.254 3.688 6.067 1.00 2.68 O ATOM 0 H GLU A 42 -3.193 2.290 3.005 1.00 0.87 H new ATOM 0 HA GLU A 42 -3.302 0.030 4.946 1.00 0.97 H new ATOM 0 HB2 GLU A 42 -3.300 3.074 5.130 1.00 1.01 H new ATOM 0 HB3 GLU A 42 -3.725 2.086 6.514 1.00 1.01 H new ATOM 0 HG2 GLU A 42 -1.553 0.918 6.423 1.00 1.62 H new ATOM 0 HG3 GLU A 42 -1.138 1.713 4.918 1.00 1.62 H new ATOM 633 N ASP A 43 -5.841 1.415 3.647 1.00 0.57 N ATOM 634 CA ASP A 43 -7.334 1.417 3.629 1.00 0.55 C ATOM 635 C ASP A 43 -7.856 0.106 3.032 1.00 0.53 C ATOM 636 O ASP A 43 -8.636 -0.592 3.649 1.00 0.83 O ATOM 637 CB ASP A 43 -7.821 2.593 2.783 1.00 0.45 C ATOM 638 CG ASP A 43 -7.994 3.822 3.678 1.00 0.65 C ATOM 639 OD1 ASP A 43 -8.678 3.673 4.677 1.00 1.67 O ATOM 640 OD2 ASP A 43 -7.434 4.841 3.310 1.00 0.22 O ATOM 0 H ASP A 43 -5.391 1.772 2.804 1.00 0.57 H new ATOM 0 HA ASP A 43 -7.707 1.513 4.649 1.00 0.55 H new ATOM 0 HB2 ASP A 43 -7.106 2.805 1.988 1.00 0.45 H new ATOM 0 HB3 ASP A 43 -8.767 2.343 2.302 1.00 0.45 H new ATOM 645 N VAL A 44 -7.413 -0.200 1.843 1.00 0.42 N ATOM 646 CA VAL A 44 -7.873 -1.462 1.193 1.00 0.45 C ATOM 647 C VAL A 44 -7.643 -2.655 2.129 1.00 0.51 C ATOM 648 O VAL A 44 -8.467 -3.544 2.219 1.00 0.55 O ATOM 649 CB VAL A 44 -7.089 -1.671 -0.103 1.00 0.45 C ATOM 650 CG1 VAL A 44 -7.562 -2.961 -0.777 1.00 0.48 C ATOM 651 CG2 VAL A 44 -7.343 -0.491 -1.043 1.00 0.52 C ATOM 0 H VAL A 44 -6.759 0.362 1.298 1.00 0.42 H new ATOM 0 HA VAL A 44 -8.938 -1.386 0.975 1.00 0.45 H new ATOM 0 HB VAL A 44 -6.024 -1.741 0.120 1.00 0.45 H new ATOM 0 HG11 VAL A 44 -7.005 -3.114 -1.702 1.00 0.48 H new ATOM 0 HG12 VAL A 44 -7.392 -3.804 -0.108 1.00 0.48 H new ATOM 0 HG13 VAL A 44 -8.626 -2.885 -1.002 1.00 0.48 H new ATOM 0 HG21 VAL A 44 -6.786 -0.636 -1.968 1.00 0.52 H new ATOM 0 HG22 VAL A 44 -8.408 -0.427 -1.267 1.00 0.52 H new ATOM 0 HG23 VAL A 44 -7.017 0.432 -0.564 1.00 0.52 H new ATOM 661 N GLU A 45 -6.527 -2.648 2.805 1.00 0.67 N ATOM 662 CA GLU A 45 -6.228 -3.776 3.737 1.00 0.74 C ATOM 663 C GLU A 45 -7.273 -3.828 4.857 1.00 0.35 C ATOM 664 O GLU A 45 -7.666 -4.892 5.293 1.00 0.30 O ATOM 665 CB GLU A 45 -4.841 -3.570 4.343 1.00 1.05 C ATOM 666 CG GLU A 45 -3.886 -4.623 3.777 1.00 2.12 C ATOM 667 CD GLU A 45 -4.274 -6.001 4.317 1.00 3.22 C ATOM 668 OE1 GLU A 45 -4.418 -6.087 5.525 1.00 2.78 O ATOM 669 OE2 GLU A 45 -4.403 -6.890 3.491 1.00 4.76 O ATOM 0 H GLU A 45 -5.815 -1.919 2.755 1.00 0.67 H new ATOM 0 HA GLU A 45 -6.256 -4.715 3.185 1.00 0.74 H new ATOM 0 HB2 GLU A 45 -4.475 -2.569 4.114 1.00 1.05 H new ATOM 0 HB3 GLU A 45 -4.889 -3.651 5.429 1.00 1.05 H new ATOM 0 HG2 GLU A 45 -3.929 -4.621 2.688 1.00 2.12 H new ATOM 0 HG3 GLU A 45 -2.859 -4.386 4.056 1.00 2.12 H new ATOM 676 N LYS A 46 -7.700 -2.677 5.298 1.00 0.35 N ATOM 677 CA LYS A 46 -8.719 -2.643 6.387 1.00 0.40 C ATOM 678 C LYS A 46 -10.003 -3.342 5.929 1.00 0.26 C ATOM 679 O LYS A 46 -10.859 -3.663 6.730 1.00 0.49 O ATOM 680 CB LYS A 46 -9.027 -1.187 6.739 1.00 0.75 C ATOM 681 CG LYS A 46 -9.443 -1.095 8.211 1.00 0.51 C ATOM 682 CD LYS A 46 -8.194 -0.894 9.075 1.00 1.29 C ATOM 683 CE LYS A 46 -8.608 -0.823 10.546 1.00 1.44 C ATOM 684 NZ LYS A 46 -8.016 0.379 11.197 1.00 2.09 N ATOM 0 H LYS A 46 -7.392 -1.767 4.956 1.00 0.35 H new ATOM 0 HA LYS A 46 -8.328 -3.161 7.263 1.00 0.40 H new ATOM 0 HB2 LYS A 46 -8.151 -0.565 6.558 1.00 0.75 H new ATOM 0 HB3 LYS A 46 -9.825 -0.808 6.100 1.00 0.75 H new ATOM 0 HG2 LYS A 46 -10.136 -0.266 8.354 1.00 0.51 H new ATOM 0 HG3 LYS A 46 -9.965 -2.003 8.511 1.00 0.51 H new ATOM 0 HD2 LYS A 46 -7.494 -1.715 8.921 1.00 1.29 H new ATOM 0 HD3 LYS A 46 -7.680 0.022 8.785 1.00 1.29 H new ATOM 0 HE2 LYS A 46 -9.695 -0.787 10.623 1.00 1.44 H new ATOM 0 HE3 LYS A 46 -8.281 -1.724 11.066 1.00 1.44 H new ATOM 0 HZ1 LYS A 46 -8.307 0.412 12.195 1.00 2.09 H new ATOM 0 HZ2 LYS A 46 -6.979 0.329 11.140 1.00 2.09 H new ATOM 0 HZ3 LYS A 46 -8.348 1.236 10.711 1.00 2.09 H new ATOM 698 N HIS A 47 -10.108 -3.562 4.647 1.00 0.35 N ATOM 699 CA HIS A 47 -11.328 -4.240 4.117 1.00 0.48 C ATOM 700 C HIS A 47 -11.155 -5.762 4.181 1.00 0.82 C ATOM 701 O HIS A 47 -12.049 -6.473 4.595 1.00 1.31 O ATOM 702 CB HIS A 47 -11.545 -3.811 2.667 1.00 0.48 C ATOM 703 CG HIS A 47 -13.040 -3.862 2.343 1.00 0.72 C ATOM 704 ND1 HIS A 47 -13.907 -3.099 2.830 1.00 0.74 N ATOM 705 CD2 HIS A 47 -13.731 -4.705 1.494 1.00 1.12 C ATOM 706 CE1 HIS A 47 -15.065 -3.368 2.381 1.00 1.08 C ATOM 707 NE2 HIS A 47 -15.049 -4.382 1.519 1.00 1.29 N ATOM 0 H HIS A 47 -9.410 -3.305 3.949 1.00 0.35 H new ATOM 0 HA HIS A 47 -12.190 -3.958 4.721 1.00 0.48 H new ATOM 0 HB2 HIS A 47 -11.162 -2.802 2.513 1.00 0.48 H new ATOM 0 HB3 HIS A 47 -10.993 -4.468 1.995 1.00 0.48 H new ATOM 0 HD2 HIS A 47 -13.292 -5.496 0.904 1.00 1.12 H new ATOM 0 HE1 HIS A 47 -15.960 -2.835 2.666 1.00 1.08 H new ATOM 0 HE2 HIS A 47 -15.825 -4.806 1.010 1.00 1.29 H new ATOM 715 N LEU A 48 -10.007 -6.228 3.769 1.00 0.65 N ATOM 716 CA LEU A 48 -9.759 -7.700 3.800 1.00 0.97 C ATOM 717 C LEU A 48 -9.781 -8.208 5.245 1.00 1.09 C ATOM 718 O LEU A 48 -10.092 -9.355 5.498 1.00 1.15 O ATOM 719 CB LEU A 48 -8.392 -7.990 3.178 1.00 0.90 C ATOM 720 CG LEU A 48 -8.275 -7.247 1.844 1.00 0.95 C ATOM 721 CD1 LEU A 48 -6.919 -7.565 1.211 1.00 1.18 C ATOM 722 CD2 LEU A 48 -9.390 -7.716 0.907 1.00 1.93 C ATOM 0 H LEU A 48 -9.237 -5.661 3.415 1.00 0.65 H new ATOM 0 HA LEU A 48 -10.540 -8.209 3.235 1.00 0.97 H new ATOM 0 HB2 LEU A 48 -7.598 -7.674 3.854 1.00 0.90 H new ATOM 0 HB3 LEU A 48 -8.271 -9.062 3.022 1.00 0.90 H new ATOM 0 HG LEU A 48 -8.362 -6.173 2.011 1.00 0.95 H new ATOM 0 HD11 LEU A 48 -6.829 -7.039 0.261 1.00 1.18 H new ATOM 0 HD12 LEU A 48 -6.121 -7.244 1.880 1.00 1.18 H new ATOM 0 HD13 LEU A 48 -6.840 -8.639 1.041 1.00 1.18 H new ATOM 0 HD21 LEU A 48 -9.311 -7.190 -0.044 1.00 1.93 H new ATOM 0 HD22 LEU A 48 -9.296 -8.789 0.737 1.00 1.93 H new ATOM 0 HD23 LEU A 48 -10.359 -7.504 1.360 1.00 1.93 H new