USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 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= -0.893 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.23 F(o=-0.91,f=-0.23) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.0277 F(o=-1.2,f=-0.028) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -106:sc= 0.226 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -163:sc= -0.133 (180deg=-0.701) USER MOD Single : A 47 HIS : no HD1:sc= -0.645 X(o=-0.65,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.819 0.303 -1.955 1.00 0.78 N ATOM 181 CA SER A 13 4.696 -1.073 -2.518 1.00 1.07 C ATOM 182 C SER A 13 4.483 -0.995 -4.059 1.00 0.86 C ATOM 183 O SER A 13 3.450 -0.531 -4.499 1.00 0.65 O ATOM 184 CB SER A 13 3.480 -1.749 -1.885 1.00 1.25 C ATOM 185 OG SER A 13 2.856 -2.425 -2.967 1.00 2.28 O ATOM 0 HA SER A 13 5.603 -1.639 -2.307 1.00 1.07 H new ATOM 0 HB2 SER A 13 3.775 -2.443 -1.098 1.00 1.25 H new ATOM 0 HB3 SER A 13 2.810 -1.019 -1.431 1.00 1.25 H new ATOM 0 HG SER A 13 2.057 -2.892 -2.644 1.00 2.28 H new ATOM 191 N PRO A 14 5.455 -1.444 -4.867 1.00 0.95 N ATOM 192 CA PRO A 14 5.300 -1.386 -6.328 1.00 0.80 C ATOM 193 C PRO A 14 4.088 -2.212 -6.776 1.00 0.71 C ATOM 194 O PRO A 14 3.661 -2.128 -7.910 1.00 0.90 O ATOM 195 CB PRO A 14 6.594 -1.973 -6.902 1.00 0.98 C ATOM 196 CG PRO A 14 7.516 -2.333 -5.702 1.00 1.17 C ATOM 197 CD PRO A 14 6.736 -2.027 -4.411 1.00 1.25 C ATOM 0 HA PRO A 14 5.131 -0.367 -6.675 1.00 0.80 H new ATOM 0 HB2 PRO A 14 6.381 -2.858 -7.501 1.00 0.98 H new ATOM 0 HB3 PRO A 14 7.083 -1.254 -7.559 1.00 0.98 H new ATOM 0 HG2 PRO A 14 7.799 -3.385 -5.738 1.00 1.17 H new ATOM 0 HG3 PRO A 14 8.438 -1.753 -5.739 1.00 1.17 H new ATOM 0 HD2 PRO A 14 6.572 -2.931 -3.825 1.00 1.25 H new ATOM 0 HD3 PRO A 14 7.283 -1.330 -3.775 1.00 1.25 H new ATOM 205 N ALA A 15 3.561 -2.992 -5.869 1.00 0.68 N ATOM 206 CA ALA A 15 2.374 -3.828 -6.216 1.00 0.78 C ATOM 207 C ALA A 15 1.093 -3.143 -5.731 1.00 0.63 C ATOM 208 O ALA A 15 -0.001 -3.564 -6.051 1.00 0.81 O ATOM 209 CB ALA A 15 2.510 -5.193 -5.542 1.00 1.11 C ATOM 0 H ALA A 15 3.898 -3.086 -4.911 1.00 0.68 H new ATOM 0 HA ALA A 15 2.322 -3.953 -7.298 1.00 0.78 H new ATOM 0 HB1 ALA A 15 1.646 -5.809 -5.791 1.00 1.11 H new ATOM 0 HB2 ALA A 15 3.418 -5.683 -5.892 1.00 1.11 H new ATOM 0 HB3 ALA A 15 2.562 -5.062 -4.461 1.00 1.11 H new ATOM 215 N ILE A 16 1.259 -2.097 -4.967 1.00 0.41 N ATOM 216 CA ILE A 16 0.066 -1.368 -4.448 1.00 0.29 C ATOM 217 C ILE A 16 -0.910 -1.068 -5.591 1.00 0.37 C ATOM 218 O ILE A 16 -2.111 -1.078 -5.403 1.00 0.42 O ATOM 219 CB ILE A 16 0.524 -0.055 -3.810 1.00 0.20 C ATOM 220 CG1 ILE A 16 -0.656 0.588 -3.076 1.00 0.16 C ATOM 221 CG2 ILE A 16 1.018 0.892 -4.903 1.00 0.25 C ATOM 222 CD1 ILE A 16 -0.197 1.908 -2.451 1.00 0.33 C ATOM 0 H ILE A 16 2.162 -1.718 -4.681 1.00 0.41 H new ATOM 0 HA ILE A 16 -0.440 -1.987 -3.707 1.00 0.29 H new ATOM 0 HB ILE A 16 1.331 -0.251 -3.104 1.00 0.20 H new ATOM 0 HG12 ILE A 16 -1.478 0.766 -3.769 1.00 0.16 H new ATOM 0 HG13 ILE A 16 -1.030 -0.084 -2.304 1.00 0.16 H new ATOM 0 HG21 ILE A 16 1.345 1.829 -4.452 1.00 0.25 H new ATOM 0 HG22 ILE A 16 1.853 0.433 -5.432 1.00 0.25 H new ATOM 0 HG23 ILE A 16 0.209 1.091 -5.605 1.00 0.25 H new ATOM 0 HD11 ILE A 16 -1.032 2.372 -1.926 1.00 0.33 H new ATOM 0 HD12 ILE A 16 0.612 1.715 -1.746 1.00 0.33 H new ATOM 0 HD13 ILE A 16 0.156 2.578 -3.235 1.00 0.33 H new ATOM 234 N ARG A 17 -0.372 -0.808 -6.752 1.00 0.48 N ATOM 235 CA ARG A 17 -1.255 -0.507 -7.917 1.00 0.69 C ATOM 236 C ARG A 17 -1.878 -1.797 -8.456 1.00 0.78 C ATOM 237 O ARG A 17 -3.062 -1.856 -8.723 1.00 0.89 O ATOM 238 CB ARG A 17 -0.425 0.154 -9.018 1.00 0.79 C ATOM 239 CG ARG A 17 -0.173 1.617 -8.650 1.00 0.93 C ATOM 240 CD ARG A 17 1.249 2.000 -9.067 1.00 1.04 C ATOM 241 NE ARG A 17 1.472 3.441 -8.761 1.00 1.99 N ATOM 242 CZ ARG A 17 1.811 3.795 -7.551 1.00 3.26 C ATOM 243 NH1 ARG A 17 0.870 4.066 -6.688 1.00 4.23 N ATOM 244 NH2 ARG A 17 3.078 3.864 -7.245 1.00 4.08 N ATOM 0 H ARG A 17 0.630 -0.791 -6.944 1.00 0.48 H new ATOM 0 HA ARG A 17 -2.052 0.164 -7.597 1.00 0.69 H new ATOM 0 HB2 ARG A 17 0.522 -0.371 -9.140 1.00 0.79 H new ATOM 0 HB3 ARG A 17 -0.949 0.092 -9.972 1.00 0.79 H new ATOM 0 HG2 ARG A 17 -0.898 2.261 -9.149 1.00 0.93 H new ATOM 0 HG3 ARG A 17 -0.303 1.763 -7.578 1.00 0.93 H new ATOM 0 HD2 ARG A 17 1.976 1.385 -8.536 1.00 1.04 H new ATOM 0 HD3 ARG A 17 1.392 1.814 -10.132 1.00 1.04 H new ATOM 0 HE ARG A 17 1.361 4.145 -9.491 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -0.110 3.999 -6.964 1.00 4.23 H new ATOM 0 HH12 ARG A 17 1.114 4.344 -5.738 1.00 4.23 H new ATOM 0 HH21 ARG A 17 3.785 3.643 -7.946 1.00 4.08 H new ATOM 0 HH22 ARG A 17 3.361 4.139 -6.304 1.00 4.08 H new ATOM 258 N ARG A 18 -1.064 -2.806 -8.605 1.00 0.76 N ATOM 259 CA ARG A 18 -1.591 -4.101 -9.127 1.00 0.90 C ATOM 260 C ARG A 18 -2.281 -4.880 -8.001 1.00 0.80 C ATOM 261 O ARG A 18 -2.854 -5.927 -8.229 1.00 0.96 O ATOM 262 CB ARG A 18 -0.431 -4.927 -9.686 1.00 1.01 C ATOM 263 CG ARG A 18 0.241 -4.152 -10.831 1.00 1.10 C ATOM 264 CD ARG A 18 -0.519 -4.397 -12.143 1.00 2.43 C ATOM 265 NE ARG A 18 0.209 -5.424 -12.940 1.00 2.15 N ATOM 266 CZ ARG A 18 0.433 -6.599 -12.418 1.00 1.96 C ATOM 267 NH1 ARG A 18 -0.578 -7.299 -11.985 1.00 3.04 N ATOM 268 NH2 ARG A 18 1.661 -7.033 -12.348 1.00 1.48 N ATOM 0 H ARG A 18 -0.067 -2.792 -8.391 1.00 0.76 H new ATOM 0 HA ARG A 18 -2.317 -3.903 -9.916 1.00 0.90 H new ATOM 0 HB2 ARG A 18 0.294 -5.136 -8.899 1.00 1.01 H new ATOM 0 HB3 ARG A 18 -0.796 -5.889 -10.047 1.00 1.01 H new ATOM 0 HG2 ARG A 18 0.255 -3.086 -10.602 1.00 1.10 H new ATOM 0 HG3 ARG A 18 1.279 -4.469 -10.937 1.00 1.10 H new ATOM 0 HD2 ARG A 18 -1.534 -4.733 -11.933 1.00 2.43 H new ATOM 0 HD3 ARG A 18 -0.601 -3.469 -12.709 1.00 2.43 H new ATOM 0 HE ARG A 18 0.529 -5.211 -13.885 1.00 2.15 H new ATOM 0 HH11 ARG A 18 -1.525 -6.926 -12.057 1.00 3.04 H new ATOM 0 HH12 ARG A 18 -0.422 -8.219 -11.574 1.00 3.04 H new ATOM 0 HH21 ARG A 18 2.426 -6.457 -12.698 1.00 1.48 H new ATOM 0 HH22 ARG A 18 1.856 -7.949 -11.943 1.00 1.48 H new ATOM 282 N LEU A 19 -2.209 -4.352 -6.810 1.00 0.55 N ATOM 283 CA LEU A 19 -2.859 -5.048 -5.660 1.00 0.45 C ATOM 284 C LEU A 19 -4.359 -5.203 -5.922 1.00 0.43 C ATOM 285 O LEU A 19 -4.966 -6.175 -5.519 1.00 0.36 O ATOM 286 CB LEU A 19 -2.645 -4.224 -4.391 1.00 0.46 C ATOM 287 CG LEU A 19 -2.964 -5.089 -3.170 1.00 0.39 C ATOM 288 CD1 LEU A 19 -1.670 -5.714 -2.643 1.00 0.36 C ATOM 289 CD2 LEU A 19 -3.582 -4.214 -2.079 1.00 0.49 C ATOM 0 H LEU A 19 -1.734 -3.478 -6.583 1.00 0.55 H new ATOM 0 HA LEU A 19 -2.416 -6.037 -5.539 1.00 0.45 H new ATOM 0 HB2 LEU A 19 -1.615 -3.870 -4.342 1.00 0.46 H new ATOM 0 HB3 LEU A 19 -3.285 -3.342 -4.404 1.00 0.46 H new ATOM 0 HG LEU A 19 -3.665 -5.876 -3.450 1.00 0.39 H new ATOM 0 HD11 LEU A 19 -1.892 -6.331 -1.773 1.00 0.36 H new ATOM 0 HD12 LEU A 19 -1.221 -6.332 -3.421 1.00 0.36 H new ATOM 0 HD13 LEU A 19 -0.974 -4.925 -2.360 1.00 0.36 H new ATOM 0 HD21 LEU A 19 -3.811 -4.827 -1.207 1.00 0.49 H new ATOM 0 HD22 LEU A 19 -2.877 -3.431 -1.798 1.00 0.49 H new ATOM 0 HD23 LEU A 19 -4.499 -3.759 -2.453 1.00 0.49 H new ATOM 301 N LEU A 20 -4.925 -4.238 -6.595 1.00 0.50 N ATOM 302 CA LEU A 20 -6.384 -4.313 -6.896 1.00 0.51 C ATOM 303 C LEU A 20 -6.655 -5.436 -7.902 1.00 0.44 C ATOM 304 O LEU A 20 -7.778 -5.870 -8.065 1.00 0.59 O ATOM 305 CB LEU A 20 -6.843 -2.979 -7.485 1.00 0.64 C ATOM 306 CG LEU A 20 -6.306 -1.836 -6.619 1.00 0.68 C ATOM 307 CD1 LEU A 20 -6.846 -0.507 -7.150 1.00 1.09 C ATOM 308 CD2 LEU A 20 -6.780 -2.031 -5.176 1.00 0.86 C ATOM 0 H LEU A 20 -4.446 -3.409 -6.947 1.00 0.50 H new ATOM 0 HA LEU A 20 -6.932 -4.521 -5.977 1.00 0.51 H new ATOM 0 HB2 LEU A 20 -6.483 -2.876 -8.509 1.00 0.64 H new ATOM 0 HB3 LEU A 20 -7.932 -2.941 -7.525 1.00 0.64 H new ATOM 0 HG LEU A 20 -5.216 -1.831 -6.651 1.00 0.68 H new ATOM 0 HD11 LEU A 20 -6.467 0.311 -6.537 1.00 1.09 H new ATOM 0 HD12 LEU A 20 -6.521 -0.368 -8.181 1.00 1.09 H new ATOM 0 HD13 LEU A 20 -7.935 -0.515 -7.111 1.00 1.09 H new ATOM 0 HD21 LEU A 20 -6.400 -1.219 -4.555 1.00 0.86 H new ATOM 0 HD22 LEU A 20 -7.870 -2.030 -5.148 1.00 0.86 H new ATOM 0 HD23 LEU A 20 -6.408 -2.983 -4.796 1.00 0.86 H new ATOM 320 N ALA A 21 -5.616 -5.883 -8.555 1.00 0.36 N ATOM 321 CA ALA A 21 -5.793 -6.978 -9.553 1.00 0.41 C ATOM 322 C ALA A 21 -5.493 -8.335 -8.906 1.00 0.38 C ATOM 323 O ALA A 21 -5.997 -9.354 -9.333 1.00 0.50 O ATOM 324 CB ALA A 21 -4.837 -6.748 -10.722 1.00 0.44 C ATOM 0 H ALA A 21 -4.661 -5.542 -8.443 1.00 0.36 H new ATOM 0 HA ALA A 21 -6.823 -6.977 -9.910 1.00 0.41 H new ATOM 0 HB1 ALA A 21 -4.961 -7.545 -11.455 1.00 0.44 H new ATOM 0 HB2 ALA A 21 -5.057 -5.788 -11.189 1.00 0.44 H new ATOM 0 HB3 ALA A 21 -3.810 -6.747 -10.357 1.00 0.44 H new ATOM 330 N GLU A 22 -4.676 -8.315 -7.888 1.00 0.28 N ATOM 331 CA GLU A 22 -4.333 -9.595 -7.199 1.00 0.34 C ATOM 332 C GLU A 22 -5.561 -10.138 -6.460 1.00 0.34 C ATOM 333 O GLU A 22 -5.850 -11.317 -6.514 1.00 0.35 O ATOM 334 CB GLU A 22 -3.206 -9.339 -6.199 1.00 0.32 C ATOM 335 CG GLU A 22 -2.549 -10.670 -5.830 1.00 0.45 C ATOM 336 CD GLU A 22 -1.479 -10.428 -4.763 1.00 1.41 C ATOM 337 OE1 GLU A 22 -0.792 -9.429 -4.903 1.00 1.99 O ATOM 338 OE2 GLU A 22 -1.409 -11.255 -3.869 1.00 2.12 O ATOM 0 H GLU A 22 -4.235 -7.479 -7.506 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.012 -10.329 -7.938 1.00 0.34 H new ATOM 0 HB2 GLU A 22 -2.468 -8.663 -6.630 1.00 0.32 H new ATOM 0 HB3 GLU A 22 -3.600 -8.854 -5.306 1.00 0.32 H new ATOM 0 HG2 GLU A 22 -3.299 -11.368 -5.457 1.00 0.45 H new ATOM 0 HG3 GLU A 22 -2.101 -11.125 -6.714 1.00 0.45 H new ATOM 345 N HIS A 23 -6.258 -9.261 -5.786 1.00 0.33 N ATOM 346 CA HIS A 23 -7.472 -9.702 -5.037 1.00 0.33 C ATOM 347 C HIS A 23 -8.733 -9.373 -5.844 1.00 0.38 C ATOM 348 O HIS A 23 -9.785 -9.934 -5.613 1.00 0.61 O ATOM 349 CB HIS A 23 -7.521 -8.974 -3.696 1.00 0.23 C ATOM 350 CG HIS A 23 -6.150 -9.065 -3.021 1.00 0.26 C ATOM 351 ND1 HIS A 23 -5.329 -8.058 -2.550 1.00 0.29 N flip ATOM 352 CD2 HIS A 23 -5.535 -10.132 -2.787 1.00 0.32 C flip ATOM 353 CE1 HIS A 23 -4.203 -8.607 -2.029 1.00 0.36 C flip ATOM 354 NE2 HIS A 23 -4.418 -9.906 -2.221 1.00 0.39 N flip ATOM 0 H HIS A 23 -6.042 -8.266 -5.722 1.00 0.33 H new ATOM 0 HA HIS A 23 -7.427 -10.779 -4.874 1.00 0.33 H new ATOM 0 HB2 HIS A 23 -7.797 -7.930 -3.846 1.00 0.23 H new ATOM 0 HB3 HIS A 23 -8.284 -9.417 -3.056 1.00 0.23 H new ATOM 0 HD2 HIS A 23 -5.905 -11.116 -3.034 1.00 0.32 H new ATOM 0 HE1 HIS A 23 -3.353 -8.117 -1.576 1.00 0.36 H new ATOM 0 HE2 HIS A 23 -3.762 -10.637 -1.946 1.00 0.39 H new ATOM 362 N ASN A 24 -8.594 -8.464 -6.773 1.00 0.27 N ATOM 363 CA ASN A 24 -9.767 -8.080 -7.616 1.00 0.29 C ATOM 364 C ASN A 24 -10.725 -7.176 -6.831 1.00 0.14 C ATOM 365 O ASN A 24 -11.928 -7.333 -6.906 1.00 0.38 O ATOM 366 CB ASN A 24 -10.504 -9.344 -8.058 1.00 0.43 C ATOM 367 CG ASN A 24 -11.084 -9.131 -9.458 1.00 0.64 C ATOM 368 OD1 ASN A 24 -11.374 -7.918 -9.844 1.00 1.14 O flip ATOM 369 ND2 ASN A 24 -11.278 -10.064 -10.211 1.00 1.80 N flip ATOM 0 H ASN A 24 -7.725 -7.973 -6.985 1.00 0.27 H new ATOM 0 HA ASN A 24 -9.410 -7.532 -8.488 1.00 0.29 H new ATOM 0 HB2 ASN A 24 -9.822 -10.194 -8.061 1.00 0.43 H new ATOM 0 HB3 ASN A 24 -11.302 -9.578 -7.353 1.00 0.43 H new ATOM 0 HD21 ASN A 24 -11.053 -11.014 -9.915 1.00 1.80 H new ATOM 0 HD22 ASN A 24 -11.666 -9.898 -11.140 1.00 1.80 H new ATOM 376 N LEU A 25 -10.171 -6.248 -6.094 1.00 0.44 N ATOM 377 CA LEU A 25 -11.036 -5.320 -5.303 1.00 0.36 C ATOM 378 C LEU A 25 -11.183 -3.983 -6.037 1.00 0.47 C ATOM 379 O LEU A 25 -10.229 -3.460 -6.576 1.00 0.62 O ATOM 380 CB LEU A 25 -10.401 -5.080 -3.932 1.00 0.35 C ATOM 381 CG LEU A 25 -10.919 -6.127 -2.937 1.00 0.42 C ATOM 382 CD1 LEU A 25 -9.877 -6.335 -1.836 1.00 0.39 C ATOM 383 CD2 LEU A 25 -12.222 -5.627 -2.303 1.00 0.79 C ATOM 0 H LEU A 25 -9.167 -6.093 -6.005 1.00 0.44 H new ATOM 0 HA LEU A 25 -12.022 -5.769 -5.180 1.00 0.36 H new ATOM 0 HB2 LEU A 25 -9.315 -5.140 -4.007 1.00 0.35 H new ATOM 0 HB3 LEU A 25 -10.641 -4.077 -3.579 1.00 0.35 H new ATOM 0 HG LEU A 25 -11.100 -7.067 -3.459 1.00 0.42 H new ATOM 0 HD11 LEU A 25 -10.241 -7.078 -1.127 1.00 0.39 H new ATOM 0 HD12 LEU A 25 -8.944 -6.683 -2.279 1.00 0.39 H new ATOM 0 HD13 LEU A 25 -9.703 -5.392 -1.317 1.00 0.39 H new ATOM 0 HD21 LEU A 25 -12.591 -6.370 -1.596 1.00 0.79 H new ATOM 0 HD22 LEU A 25 -12.036 -4.689 -1.780 1.00 0.79 H new ATOM 0 HD23 LEU A 25 -12.967 -5.466 -3.082 1.00 0.79 H new ATOM 395 N ASP A 26 -12.379 -3.459 -6.041 1.00 0.45 N ATOM 396 CA ASP A 26 -12.606 -2.156 -6.735 1.00 0.61 C ATOM 397 C ASP A 26 -12.531 -1.001 -5.730 1.00 0.49 C ATOM 398 O ASP A 26 -13.344 -0.902 -4.832 1.00 0.45 O ATOM 399 CB ASP A 26 -13.988 -2.173 -7.388 1.00 0.81 C ATOM 400 CG ASP A 26 -14.213 -3.530 -8.058 1.00 1.28 C ATOM 401 OD1 ASP A 26 -14.242 -4.501 -7.320 1.00 2.07 O ATOM 402 OD2 ASP A 26 -14.343 -3.518 -9.272 1.00 1.70 O ATOM 0 H ASP A 26 -13.201 -3.870 -5.599 1.00 0.45 H new ATOM 0 HA ASP A 26 -11.836 -2.014 -7.494 1.00 0.61 H new ATOM 0 HB2 ASP A 26 -14.759 -1.992 -6.639 1.00 0.81 H new ATOM 0 HB3 ASP A 26 -14.065 -1.373 -8.125 1.00 0.81 H new ATOM 407 N ALA A 27 -11.554 -0.152 -5.902 1.00 0.49 N ATOM 408 CA ALA A 27 -11.412 1.002 -4.967 1.00 0.39 C ATOM 409 C ALA A 27 -12.739 1.759 -4.855 1.00 0.29 C ATOM 410 O ALA A 27 -13.034 2.353 -3.837 1.00 0.26 O ATOM 411 CB ALA A 27 -10.331 1.943 -5.494 1.00 0.46 C ATOM 0 H ALA A 27 -10.854 -0.206 -6.642 1.00 0.49 H new ATOM 0 HA ALA A 27 -11.134 0.632 -3.980 1.00 0.39 H new ATOM 0 HB1 ALA A 27 -10.222 2.789 -4.815 1.00 0.46 H new ATOM 0 HB2 ALA A 27 -9.384 1.408 -5.561 1.00 0.46 H new ATOM 0 HB3 ALA A 27 -10.614 2.305 -6.482 1.00 0.46 H new ATOM 417 N SER A 28 -13.513 1.720 -5.906 1.00 0.41 N ATOM 418 CA SER A 28 -14.823 2.433 -5.878 1.00 0.41 C ATOM 419 C SER A 28 -15.595 2.068 -4.605 1.00 0.52 C ATOM 420 O SER A 28 -16.369 2.855 -4.097 1.00 0.57 O ATOM 421 CB SER A 28 -15.640 2.027 -7.102 1.00 0.52 C ATOM 422 OG SER A 28 -14.871 2.493 -8.202 1.00 1.49 O ATOM 0 H SER A 28 -13.298 1.231 -6.775 1.00 0.41 H new ATOM 0 HA SER A 28 -14.647 3.509 -5.889 1.00 0.41 H new ATOM 0 HB2 SER A 28 -15.784 0.947 -7.145 1.00 0.52 H new ATOM 0 HB3 SER A 28 -16.631 2.480 -7.088 1.00 0.52 H new ATOM 0 HG SER A 28 -15.329 2.269 -9.039 1.00 1.49 H new ATOM 428 N ALA A 29 -15.365 0.880 -4.118 1.00 0.61 N ATOM 429 CA ALA A 29 -16.078 0.445 -2.881 1.00 0.74 C ATOM 430 C ALA A 29 -15.394 1.035 -1.643 1.00 0.56 C ATOM 431 O ALA A 29 -16.038 1.331 -0.656 1.00 0.59 O ATOM 432 CB ALA A 29 -16.052 -1.079 -2.799 1.00 0.91 C ATOM 0 H ALA A 29 -14.721 0.197 -4.517 1.00 0.61 H new ATOM 0 HA ALA A 29 -17.109 0.798 -2.917 1.00 0.74 H new ATOM 0 HB1 ALA A 29 -16.571 -1.404 -1.897 1.00 0.91 H new ATOM 0 HB2 ALA A 29 -16.547 -1.499 -3.674 1.00 0.91 H new ATOM 0 HB3 ALA A 29 -15.019 -1.424 -2.767 1.00 0.91 H new ATOM 438 N ILE A 30 -14.102 1.194 -1.723 1.00 0.41 N ATOM 439 CA ILE A 30 -13.359 1.764 -0.560 1.00 0.27 C ATOM 440 C ILE A 30 -13.498 3.289 -0.545 1.00 0.41 C ATOM 441 O ILE A 30 -13.581 3.918 -1.582 1.00 0.62 O ATOM 442 CB ILE A 30 -11.876 1.387 -0.680 1.00 0.27 C ATOM 443 CG1 ILE A 30 -11.755 -0.115 -1.009 1.00 0.48 C ATOM 444 CG2 ILE A 30 -11.144 1.705 0.640 1.00 0.28 C ATOM 445 CD1 ILE A 30 -12.649 -0.935 -0.069 1.00 0.52 C ATOM 0 H ILE A 30 -13.531 0.957 -2.534 1.00 0.41 H new ATOM 0 HA ILE A 30 -13.772 1.362 0.365 1.00 0.27 H new ATOM 0 HB ILE A 30 -11.417 1.967 -1.481 1.00 0.27 H new ATOM 0 HG12 ILE A 30 -12.044 -0.293 -2.045 1.00 0.48 H new ATOM 0 HG13 ILE A 30 -10.718 -0.435 -0.908 1.00 0.48 H new ATOM 0 HG21 ILE A 30 -10.092 1.435 0.547 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -11.227 2.770 0.855 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -11.595 1.135 1.452 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -12.556 -1.994 -0.310 1.00 0.52 H new ATOM 0 HD12 ILE A 30 -12.340 -0.769 0.963 1.00 0.52 H new ATOM 0 HD13 ILE A 30 -13.687 -0.625 -0.191 1.00 0.52 H new ATOM 457 N LYS A 31 -13.524 3.852 0.631 1.00 0.37 N ATOM 458 CA LYS A 31 -13.659 5.335 0.731 1.00 0.62 C ATOM 459 C LYS A 31 -12.278 5.987 0.859 1.00 0.69 C ATOM 460 O LYS A 31 -11.898 6.438 1.921 1.00 1.40 O ATOM 461 CB LYS A 31 -14.500 5.677 1.959 1.00 0.74 C ATOM 462 CG LYS A 31 -14.257 4.626 3.044 1.00 1.55 C ATOM 463 CD LYS A 31 -14.665 5.202 4.401 1.00 1.89 C ATOM 464 CE LYS A 31 -13.437 5.817 5.075 1.00 3.22 C ATOM 465 NZ LYS A 31 -13.851 6.742 6.168 1.00 3.86 N ATOM 0 H LYS A 31 -13.458 3.356 1.520 1.00 0.37 H new ATOM 0 HA LYS A 31 -14.143 5.713 -0.170 1.00 0.62 H new ATOM 0 HB2 LYS A 31 -14.237 6.668 2.330 1.00 0.74 H new ATOM 0 HB3 LYS A 31 -15.557 5.706 1.694 1.00 0.74 H new ATOM 0 HG2 LYS A 31 -14.832 3.725 2.830 1.00 1.55 H new ATOM 0 HG3 LYS A 31 -13.206 4.337 3.059 1.00 1.55 H new ATOM 0 HD2 LYS A 31 -15.440 5.957 4.271 1.00 1.89 H new ATOM 0 HD3 LYS A 31 -15.086 4.418 5.031 1.00 1.89 H new ATOM 0 HE2 LYS A 31 -12.803 5.028 5.479 1.00 3.22 H new ATOM 0 HE3 LYS A 31 -12.843 6.358 4.338 1.00 3.22 H new ATOM 0 HZ1 LYS A 31 -13.006 7.151 6.615 1.00 3.86 H new ATOM 0 HZ2 LYS A 31 -14.438 7.505 5.774 1.00 3.86 H new ATOM 0 HZ3 LYS A 31 -14.399 6.216 6.879 1.00 3.86 H new ATOM 479 N GLY A 32 -11.556 6.020 -0.228 1.00 0.89 N ATOM 480 CA GLY A 32 -10.201 6.640 -0.186 1.00 0.82 C ATOM 481 C GLY A 32 -10.280 8.053 0.397 1.00 0.99 C ATOM 482 O GLY A 32 -10.420 9.018 -0.326 1.00 1.22 O ATOM 0 H GLY A 32 -11.842 5.649 -1.134 1.00 0.89 H new ATOM 0 HA2 GLY A 32 -9.532 6.027 0.418 1.00 0.82 H new ATOM 0 HA3 GLY A 32 -9.779 6.677 -1.191 1.00 0.82 H new ATOM 486 N THR A 33 -10.189 8.142 1.696 1.00 1.10 N ATOM 487 CA THR A 33 -10.260 9.485 2.345 1.00 1.33 C ATOM 488 C THR A 33 -9.005 10.300 2.014 1.00 1.62 C ATOM 489 O THR A 33 -9.044 11.197 1.194 1.00 2.77 O ATOM 490 CB THR A 33 -10.365 9.302 3.861 1.00 1.03 C ATOM 491 OG1 THR A 33 -9.599 8.134 4.141 1.00 0.95 O ATOM 492 CG2 THR A 33 -11.791 8.963 4.286 1.00 1.03 C ATOM 0 H THR A 33 -10.070 7.353 2.331 1.00 1.10 H new ATOM 0 HA THR A 33 -11.134 10.019 1.973 1.00 1.33 H new ATOM 0 HB THR A 33 -10.042 10.211 4.369 1.00 1.03 H new ATOM 0 HG1 THR A 33 -10.202 7.388 4.344 1.00 0.95 H new ATOM 0 HG21 THR A 33 -11.829 8.840 5.368 1.00 1.03 H new ATOM 0 HG22 THR A 33 -12.461 9.770 3.989 1.00 1.03 H new ATOM 0 HG23 THR A 33 -12.104 8.036 3.805 1.00 1.03 H new ATOM 500 N GLY A 34 -7.920 9.972 2.659 1.00 1.08 N ATOM 501 CA GLY A 34 -6.660 10.720 2.395 1.00 1.23 C ATOM 502 C GLY A 34 -6.918 12.227 2.435 1.00 1.54 C ATOM 503 O GLY A 34 -7.910 12.674 2.976 1.00 1.60 O ATOM 0 H GLY A 34 -7.851 9.226 3.351 1.00 1.08 H new ATOM 0 HA2 GLY A 34 -5.908 10.453 3.138 1.00 1.23 H new ATOM 0 HA3 GLY A 34 -6.259 10.439 1.421 1.00 1.23 H new ATOM 507 N VAL A 35 -6.021 12.981 1.862 1.00 1.86 N ATOM 508 CA VAL A 35 -6.202 14.462 1.859 1.00 2.18 C ATOM 509 C VAL A 35 -6.961 14.899 0.603 1.00 2.26 C ATOM 510 O VAL A 35 -6.371 15.136 -0.433 1.00 2.22 O ATOM 511 CB VAL A 35 -4.831 15.134 1.885 1.00 2.28 C ATOM 512 CG1 VAL A 35 -4.988 16.580 2.361 1.00 2.50 C ATOM 513 CG2 VAL A 35 -3.917 14.382 2.857 1.00 2.00 C ATOM 0 H VAL A 35 -5.178 12.641 1.400 1.00 1.86 H new ATOM 0 HA VAL A 35 -6.776 14.755 2.738 1.00 2.18 H new ATOM 0 HB VAL A 35 -4.397 15.119 0.885 1.00 2.28 H new ATOM 0 HG11 VAL A 35 -4.012 17.064 2.381 1.00 2.50 H new ATOM 0 HG12 VAL A 35 -5.646 17.118 1.679 1.00 2.50 H new ATOM 0 HG13 VAL A 35 -5.418 16.589 3.362 1.00 2.50 H new ATOM 0 HG21 VAL A 35 -2.937 14.859 2.878 1.00 2.00 H new ATOM 0 HG22 VAL A 35 -4.352 14.403 3.856 1.00 2.00 H new ATOM 0 HG23 VAL A 35 -3.810 13.348 2.530 1.00 2.00 H new ATOM 523 N GLY A 36 -8.258 14.998 0.721 1.00 2.63 N ATOM 524 CA GLY A 36 -9.070 15.417 -0.455 1.00 2.72 C ATOM 525 C GLY A 36 -9.608 14.191 -1.197 1.00 2.30 C ATOM 526 O GLY A 36 -10.524 14.294 -1.987 1.00 2.67 O ATOM 0 H GLY A 36 -8.786 14.809 1.573 1.00 2.63 H new ATOM 0 HA2 GLY A 36 -9.899 16.044 -0.127 1.00 2.72 H new ATOM 0 HA3 GLY A 36 -8.461 16.020 -1.129 1.00 2.72 H new ATOM 530 N GLY A 37 -9.024 13.055 -0.925 1.00 1.58 N ATOM 531 CA GLY A 37 -9.487 11.812 -1.605 1.00 1.26 C ATOM 532 C GLY A 37 -8.304 10.884 -1.893 1.00 0.61 C ATOM 533 O GLY A 37 -8.483 9.764 -2.328 1.00 0.80 O ATOM 0 H GLY A 37 -8.253 12.934 -0.268 1.00 1.58 H new ATOM 0 HA2 GLY A 37 -10.216 11.298 -0.978 1.00 1.26 H new ATOM 0 HA3 GLY A 37 -9.992 12.067 -2.537 1.00 1.26 H new ATOM 537 N ARG A 38 -7.118 11.368 -1.642 1.00 0.81 N ATOM 538 CA ARG A 38 -5.914 10.522 -1.898 1.00 0.76 C ATOM 539 C ARG A 38 -6.128 9.112 -1.335 1.00 0.70 C ATOM 540 O ARG A 38 -6.793 8.936 -0.333 1.00 0.95 O ATOM 541 CB ARG A 38 -4.698 11.159 -1.223 1.00 1.32 C ATOM 542 CG ARG A 38 -3.612 11.424 -2.275 1.00 0.95 C ATOM 543 CD ARG A 38 -4.080 12.507 -3.265 1.00 1.78 C ATOM 544 NE ARG A 38 -5.473 12.929 -2.940 1.00 3.51 N ATOM 545 CZ ARG A 38 -6.312 13.167 -3.910 1.00 4.65 C ATOM 546 NH1 ARG A 38 -6.380 12.327 -4.907 1.00 4.81 N ATOM 547 NH2 ARG A 38 -7.055 14.239 -3.852 1.00 5.89 N ATOM 0 H ARG A 38 -6.930 12.301 -1.275 1.00 0.81 H new ATOM 0 HA ARG A 38 -5.749 10.453 -2.973 1.00 0.76 H new ATOM 0 HB2 ARG A 38 -4.985 12.092 -0.737 1.00 1.32 H new ATOM 0 HB3 ARG A 38 -4.313 10.500 -0.445 1.00 1.32 H new ATOM 0 HG2 ARG A 38 -2.692 11.742 -1.785 1.00 0.95 H new ATOM 0 HG3 ARG A 38 -3.385 10.504 -2.813 1.00 0.95 H new ATOM 0 HD2 ARG A 38 -3.411 13.366 -3.219 1.00 1.78 H new ATOM 0 HD3 ARG A 38 -4.036 12.123 -4.284 1.00 1.78 H new ATOM 0 HE ARG A 38 -5.767 13.031 -1.969 1.00 3.51 H new ATOM 0 HH11 ARG A 38 -5.783 11.500 -4.919 1.00 4.81 H new ATOM 0 HH12 ARG A 38 -7.030 12.497 -5.674 1.00 4.81 H new ATOM 0 HH21 ARG A 38 -6.974 14.874 -3.058 1.00 5.89 H new ATOM 0 HH22 ARG A 38 -7.717 14.442 -4.601 1.00 5.89 H new ATOM 561 N LEU A 39 -5.557 8.139 -1.993 1.00 0.93 N ATOM 562 CA LEU A 39 -5.712 6.732 -1.513 1.00 0.88 C ATOM 563 C LEU A 39 -4.479 6.318 -0.702 1.00 1.04 C ATOM 564 O LEU A 39 -3.388 6.802 -0.937 1.00 1.75 O ATOM 565 CB LEU A 39 -5.868 5.806 -2.728 1.00 1.14 C ATOM 566 CG LEU A 39 -6.116 4.362 -2.258 1.00 1.09 C ATOM 567 CD1 LEU A 39 -7.432 4.288 -1.477 1.00 0.82 C ATOM 568 CD2 LEU A 39 -6.212 3.448 -3.482 1.00 1.36 C ATOM 0 H LEU A 39 -4.994 8.254 -2.836 1.00 0.93 H new ATOM 0 HA LEU A 39 -6.593 6.657 -0.876 1.00 0.88 H new ATOM 0 HB2 LEU A 39 -6.698 6.143 -3.349 1.00 1.14 H new ATOM 0 HB3 LEU A 39 -4.971 5.848 -3.345 1.00 1.14 H new ATOM 0 HG LEU A 39 -5.295 4.046 -1.615 1.00 1.09 H new ATOM 0 HD11 LEU A 39 -7.602 3.263 -1.147 1.00 0.82 H new ATOM 0 HD12 LEU A 39 -7.377 4.945 -0.609 1.00 0.82 H new ATOM 0 HD13 LEU A 39 -8.254 4.604 -2.119 1.00 0.82 H new ATOM 0 HD21 LEU A 39 -6.388 2.422 -3.157 1.00 1.36 H new ATOM 0 HD22 LEU A 39 -7.036 3.774 -4.116 1.00 1.36 H new ATOM 0 HD23 LEU A 39 -5.280 3.496 -4.046 1.00 1.36 H new ATOM 580 N THR A 40 -4.678 5.432 0.236 1.00 0.44 N ATOM 581 CA THR A 40 -3.528 4.973 1.071 1.00 0.69 C ATOM 582 C THR A 40 -3.663 3.478 1.381 1.00 0.75 C ATOM 583 O THR A 40 -4.722 2.902 1.227 1.00 1.03 O ATOM 584 CB THR A 40 -3.510 5.766 2.381 1.00 0.78 C ATOM 585 OG1 THR A 40 -4.337 5.019 3.269 1.00 0.69 O ATOM 586 CG2 THR A 40 -4.203 7.117 2.228 1.00 0.95 C ATOM 0 H THR A 40 -5.578 5.008 0.460 1.00 0.44 H new ATOM 0 HA THR A 40 -2.600 5.138 0.524 1.00 0.69 H new ATOM 0 HB THR A 40 -2.482 5.920 2.708 1.00 0.78 H new ATOM 0 HG1 THR A 40 -4.373 5.469 4.139 1.00 0.69 H new ATOM 0 HG21 THR A 40 -4.171 7.652 3.177 1.00 0.95 H new ATOM 0 HG22 THR A 40 -3.693 7.703 1.464 1.00 0.95 H new ATOM 0 HG23 THR A 40 -5.241 6.962 1.934 1.00 0.95 H new ATOM 594 N ARG A 41 -2.584 2.881 1.811 1.00 0.53 N ATOM 595 CA ARG A 41 -2.630 1.425 2.135 1.00 0.55 C ATOM 596 C ARG A 41 -3.411 1.197 3.434 1.00 0.52 C ATOM 597 O ARG A 41 -4.012 0.158 3.626 1.00 0.50 O ATOM 598 CB ARG A 41 -1.204 0.903 2.298 1.00 0.65 C ATOM 599 CG ARG A 41 -1.235 -0.622 2.421 1.00 0.73 C ATOM 600 CD ARG A 41 -0.602 -1.241 1.173 1.00 0.91 C ATOM 601 NE ARG A 41 -0.726 -2.724 1.250 1.00 1.57 N ATOM 602 CZ ARG A 41 -0.057 -3.377 2.160 1.00 1.47 C ATOM 603 NH1 ARG A 41 -0.498 -3.378 3.388 1.00 1.97 N ATOM 604 NH2 ARG A 41 1.032 -4.009 1.811 1.00 1.86 N ATOM 0 H ARG A 41 -1.680 3.333 1.951 1.00 0.53 H new ATOM 0 HA ARG A 41 -3.130 0.892 1.326 1.00 0.55 H new ATOM 0 HB2 ARG A 41 -0.596 1.198 1.443 1.00 0.65 H new ATOM 0 HB3 ARG A 41 -0.743 1.341 3.183 1.00 0.65 H new ATOM 0 HG2 ARG A 41 -0.693 -0.938 3.313 1.00 0.73 H new ATOM 0 HG3 ARG A 41 -2.262 -0.969 2.532 1.00 0.73 H new ATOM 0 HD2 ARG A 41 -1.096 -0.868 0.276 1.00 0.91 H new ATOM 0 HD3 ARG A 41 0.447 -0.954 1.101 1.00 0.91 H new ATOM 0 HE ARG A 41 -1.329 -3.224 0.597 1.00 1.57 H new ATOM 0 HH11 ARG A 41 -1.353 -2.874 3.623 1.00 1.97 H new ATOM 0 HH12 ARG A 41 0.012 -3.883 4.113 1.00 1.97 H new ATOM 0 HH21 ARG A 41 1.346 -3.986 0.841 1.00 1.86 H new ATOM 0 HH22 ARG A 41 1.568 -4.525 2.509 1.00 1.86 H new ATOM 618 N GLU A 42 -3.385 2.173 4.299 1.00 0.56 N ATOM 619 CA GLU A 42 -4.121 2.028 5.590 1.00 0.56 C ATOM 620 C GLU A 42 -5.626 2.216 5.366 1.00 0.59 C ATOM 621 O GLU A 42 -6.340 2.633 6.257 1.00 1.02 O ATOM 622 CB GLU A 42 -3.617 3.079 6.577 1.00 0.59 C ATOM 623 CG GLU A 42 -3.358 2.413 7.929 1.00 1.40 C ATOM 624 CD GLU A 42 -2.961 3.479 8.952 1.00 1.82 C ATOM 625 OE1 GLU A 42 -1.824 3.916 8.864 1.00 1.81 O ATOM 626 OE2 GLU A 42 -3.814 3.796 9.763 1.00 2.79 O ATOM 0 H GLU A 42 -2.892 3.057 4.172 1.00 0.56 H new ATOM 0 HA GLU A 42 -3.946 1.030 5.991 1.00 0.56 H new ATOM 0 HB2 GLU A 42 -2.702 3.538 6.203 1.00 0.59 H new ATOM 0 HB3 GLU A 42 -4.352 3.876 6.685 1.00 0.59 H new ATOM 0 HG2 GLU A 42 -4.251 1.886 8.264 1.00 1.40 H new ATOM 0 HG3 GLU A 42 -2.566 1.670 7.835 1.00 1.40 H new ATOM 633 N ASP A 43 -6.070 1.901 4.175 1.00 0.33 N ATOM 634 CA ASP A 43 -7.525 2.048 3.858 1.00 0.27 C ATOM 635 C ASP A 43 -8.055 0.755 3.230 1.00 0.24 C ATOM 636 O ASP A 43 -9.165 0.339 3.500 1.00 0.28 O ATOM 637 CB ASP A 43 -7.706 3.204 2.876 1.00 0.33 C ATOM 638 CG ASP A 43 -7.887 4.507 3.657 1.00 0.38 C ATOM 639 OD1 ASP A 43 -7.420 4.532 4.784 1.00 1.24 O ATOM 640 OD2 ASP A 43 -8.483 5.404 3.083 1.00 1.26 O ATOM 0 H ASP A 43 -5.492 1.550 3.411 1.00 0.33 H new ATOM 0 HA ASP A 43 -8.079 2.250 4.775 1.00 0.27 H new ATOM 0 HB2 ASP A 43 -6.839 3.278 2.219 1.00 0.33 H new ATOM 0 HB3 ASP A 43 -8.573 3.024 2.240 1.00 0.33 H new ATOM 645 N VAL A 44 -7.248 0.147 2.403 1.00 0.27 N ATOM 646 CA VAL A 44 -7.684 -1.121 1.749 1.00 0.23 C ATOM 647 C VAL A 44 -7.276 -2.322 2.609 1.00 0.19 C ATOM 648 O VAL A 44 -7.808 -3.405 2.463 1.00 0.18 O ATOM 649 CB VAL A 44 -7.023 -1.229 0.375 1.00 0.21 C ATOM 650 CG1 VAL A 44 -7.553 -2.471 -0.345 1.00 0.18 C ATOM 651 CG2 VAL A 44 -7.366 0.015 -0.449 1.00 0.30 C ATOM 0 H VAL A 44 -6.313 0.470 2.153 1.00 0.27 H new ATOM 0 HA VAL A 44 -8.768 -1.116 1.639 1.00 0.23 H new ATOM 0 HB VAL A 44 -5.942 -1.306 0.493 1.00 0.21 H new ATOM 0 HG11 VAL A 44 -7.084 -2.551 -1.325 1.00 0.18 H new ATOM 0 HG12 VAL A 44 -7.320 -3.359 0.242 1.00 0.18 H new ATOM 0 HG13 VAL A 44 -8.633 -2.389 -0.466 1.00 0.18 H new ATOM 0 HG21 VAL A 44 -6.897 -0.058 -1.430 1.00 0.30 H new ATOM 0 HG22 VAL A 44 -8.447 0.086 -0.568 1.00 0.30 H new ATOM 0 HG23 VAL A 44 -6.999 0.904 0.064 1.00 0.30 H new ATOM 661 N GLU A 45 -6.338 -2.103 3.491 1.00 0.24 N ATOM 662 CA GLU A 45 -5.880 -3.219 4.370 1.00 0.21 C ATOM 663 C GLU A 45 -7.041 -3.726 5.234 1.00 0.17 C ATOM 664 O GLU A 45 -7.373 -4.894 5.208 1.00 0.17 O ATOM 665 CB GLU A 45 -4.755 -2.714 5.272 1.00 0.29 C ATOM 666 CG GLU A 45 -4.324 -3.840 6.214 1.00 0.74 C ATOM 667 CD GLU A 45 -4.973 -3.629 7.582 1.00 1.89 C ATOM 668 OE1 GLU A 45 -4.451 -2.796 8.305 1.00 2.22 O ATOM 669 OE2 GLU A 45 -5.953 -4.312 7.828 1.00 3.08 O ATOM 0 H GLU A 45 -5.872 -1.208 3.641 1.00 0.24 H new ATOM 0 HA GLU A 45 -5.520 -4.040 3.750 1.00 0.21 H new ATOM 0 HB2 GLU A 45 -3.909 -2.384 4.669 1.00 0.29 H new ATOM 0 HB3 GLU A 45 -5.092 -1.852 5.847 1.00 0.29 H new ATOM 0 HG2 GLU A 45 -4.619 -4.806 5.804 1.00 0.74 H new ATOM 0 HG3 GLU A 45 -3.238 -3.853 6.312 1.00 0.74 H new ATOM 676 N LYS A 46 -7.633 -2.834 5.981 1.00 0.39 N ATOM 677 CA LYS A 46 -8.773 -3.248 6.851 1.00 0.42 C ATOM 678 C LYS A 46 -9.903 -3.834 5.998 1.00 0.36 C ATOM 679 O LYS A 46 -10.850 -4.391 6.515 1.00 0.69 O ATOM 680 CB LYS A 46 -9.288 -2.027 7.612 1.00 0.53 C ATOM 681 CG LYS A 46 -10.101 -2.496 8.823 1.00 1.52 C ATOM 682 CD LYS A 46 -9.209 -2.469 10.064 1.00 2.18 C ATOM 683 CE LYS A 46 -9.929 -3.173 11.216 1.00 3.17 C ATOM 684 NZ LYS A 46 -11.388 -2.872 11.181 1.00 3.29 N ATOM 0 H LYS A 46 -7.381 -1.847 6.028 1.00 0.39 H new ATOM 0 HA LYS A 46 -8.433 -4.008 7.554 1.00 0.42 H new ATOM 0 HB2 LYS A 46 -8.453 -1.407 7.937 1.00 0.53 H new ATOM 0 HB3 LYS A 46 -9.907 -1.411 6.960 1.00 0.53 H new ATOM 0 HG2 LYS A 46 -10.967 -1.850 8.968 1.00 1.52 H new ATOM 0 HG3 LYS A 46 -10.480 -3.504 8.654 1.00 1.52 H new ATOM 0 HD2 LYS A 46 -8.260 -2.964 9.856 1.00 2.18 H new ATOM 0 HD3 LYS A 46 -8.978 -1.440 10.338 1.00 2.18 H new ATOM 0 HE2 LYS A 46 -9.772 -4.249 11.147 1.00 3.17 H new ATOM 0 HE3 LYS A 46 -9.508 -2.850 12.168 1.00 3.17 H new ATOM 0 HZ1 LYS A 46 -11.813 -3.104 12.102 1.00 3.29 H new ATOM 0 HZ2 LYS A 46 -11.529 -1.862 10.979 1.00 3.29 H new ATOM 0 HZ3 LYS A 46 -11.842 -3.440 10.437 1.00 3.29 H new ATOM 698 N HIS A 47 -9.775 -3.698 4.707 1.00 0.19 N ATOM 699 CA HIS A 47 -10.835 -4.241 3.807 1.00 0.23 C ATOM 700 C HIS A 47 -10.448 -5.639 3.315 1.00 0.38 C ATOM 701 O HIS A 47 -11.276 -6.374 2.816 1.00 0.68 O ATOM 702 CB HIS A 47 -11.001 -3.306 2.610 1.00 0.35 C ATOM 703 CG HIS A 47 -12.436 -3.407 2.087 1.00 0.50 C ATOM 704 ND1 HIS A 47 -13.402 -2.728 2.508 1.00 0.71 N ATOM 705 CD2 HIS A 47 -12.962 -4.215 1.096 1.00 0.51 C ATOM 706 CE1 HIS A 47 -14.474 -3.021 1.892 1.00 0.82 C ATOM 707 NE2 HIS A 47 -14.288 -3.962 0.971 1.00 0.71 N ATOM 0 H HIS A 47 -8.993 -3.240 4.239 1.00 0.19 H new ATOM 0 HA HIS A 47 -11.773 -4.310 4.358 1.00 0.23 H new ATOM 0 HB2 HIS A 47 -10.779 -2.279 2.902 1.00 0.35 H new ATOM 0 HB3 HIS A 47 -10.295 -3.574 1.824 1.00 0.35 H new ATOM 0 HD2 HIS A 47 -12.405 -4.934 0.514 1.00 0.51 H new ATOM 0 HE1 HIS A 47 -15.429 -2.558 2.094 1.00 0.82 H new ATOM 0 HE2 HIS A 47 -14.966 -4.383 0.336 1.00 0.71 H new ATOM 715 N LEU A 48 -9.196 -5.977 3.467 1.00 0.33 N ATOM 716 CA LEU A 48 -8.742 -7.324 3.011 1.00 0.42 C ATOM 717 C LEU A 48 -9.320 -8.411 3.923 1.00 0.35 C ATOM 718 O LEU A 48 -8.752 -8.732 4.948 1.00 0.72 O ATOM 719 CB LEU A 48 -7.213 -7.383 3.053 1.00 0.57 C ATOM 720 CG LEU A 48 -6.646 -6.881 1.716 1.00 0.89 C ATOM 721 CD1 LEU A 48 -5.135 -6.683 1.858 1.00 1.11 C ATOM 722 CD2 LEU A 48 -6.912 -7.912 0.609 1.00 0.82 C ATOM 0 H LEU A 48 -8.475 -5.387 3.882 1.00 0.33 H new ATOM 0 HA LEU A 48 -9.091 -7.493 1.992 1.00 0.42 H new ATOM 0 HB2 LEU A 48 -6.837 -6.771 3.873 1.00 0.57 H new ATOM 0 HB3 LEU A 48 -6.882 -8.405 3.240 1.00 0.57 H new ATOM 0 HG LEU A 48 -7.128 -5.939 1.453 1.00 0.89 H new ATOM 0 HD11 LEU A 48 -4.724 -6.327 0.913 1.00 1.11 H new ATOM 0 HD12 LEU A 48 -4.936 -5.950 2.640 1.00 1.11 H new ATOM 0 HD13 LEU A 48 -4.667 -7.631 2.122 1.00 1.11 H new ATOM 0 HD21 LEU A 48 -6.506 -7.546 -0.334 1.00 0.82 H new ATOM 0 HD22 LEU A 48 -6.433 -8.856 0.868 1.00 0.82 H new ATOM 0 HD23 LEU A 48 -7.986 -8.066 0.506 1.00 0.82 H new