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 30:sc= 0.812 USER MOD Single : A 23 HIS :FLIP no HE2:sc= -0.413 F(o=-1.3,f=-0.41) USER MOD Single : A 24 ASN : amide:sc= -1.47! C(o=-1.5!,f=-6.9!) 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 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -64:sc= 0.24 USER MOD Single : A 46 LYS NZ :NH3+ -159:sc= -0.164 (180deg=-0.921) USER MOD Single : A 47 HIS : no HD1:sc= -0.924 K(o=-0.92,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.627 0.545 -2.674 1.00 0.77 N ATOM 181 CA SER A 13 5.009 1.248 -3.941 1.00 1.79 C ATOM 182 C SER A 13 3.752 1.525 -4.789 1.00 1.99 C ATOM 183 O SER A 13 2.710 0.957 -4.548 1.00 1.19 O ATOM 184 CB SER A 13 5.968 0.348 -4.721 1.00 3.30 C ATOM 185 OG SER A 13 6.080 -0.817 -3.918 1.00 2.58 O ATOM 0 HA SER A 13 5.489 2.199 -3.709 1.00 1.79 H new ATOM 0 HB2 SER A 13 5.578 0.113 -5.711 1.00 3.30 H new ATOM 0 HB3 SER A 13 6.936 0.827 -4.865 1.00 3.30 H new ATOM 0 HG SER A 13 5.245 -0.955 -3.424 1.00 2.58 H new ATOM 191 N PRO A 14 3.880 2.402 -5.776 1.00 3.40 N ATOM 192 CA PRO A 14 2.748 2.738 -6.649 1.00 4.13 C ATOM 193 C PRO A 14 2.133 1.468 -7.251 1.00 3.70 C ATOM 194 O PRO A 14 0.986 1.462 -7.652 1.00 3.86 O ATOM 195 CB PRO A 14 3.335 3.633 -7.747 1.00 5.62 C ATOM 196 CG PRO A 14 4.833 3.879 -7.395 1.00 5.86 C ATOM 197 CD PRO A 14 5.137 3.104 -6.098 1.00 4.47 C ATOM 0 HA PRO A 14 1.949 3.240 -6.103 1.00 4.13 H new ATOM 0 HB2 PRO A 14 3.243 3.155 -8.722 1.00 5.62 H new ATOM 0 HB3 PRO A 14 2.794 4.577 -7.803 1.00 5.62 H new ATOM 0 HG2 PRO A 14 5.478 3.539 -8.205 1.00 5.86 H new ATOM 0 HG3 PRO A 14 5.025 4.943 -7.260 1.00 5.86 H new ATOM 0 HD2 PRO A 14 5.958 2.401 -6.240 1.00 4.47 H new ATOM 0 HD3 PRO A 14 5.431 3.778 -5.294 1.00 4.47 H new ATOM 205 N ALA A 15 2.911 0.420 -7.302 1.00 3.46 N ATOM 206 CA ALA A 15 2.380 -0.855 -7.864 1.00 3.33 C ATOM 207 C ALA A 15 1.254 -1.384 -6.971 1.00 2.19 C ATOM 208 O ALA A 15 0.614 -2.367 -7.285 1.00 2.03 O ATOM 209 CB ALA A 15 3.508 -1.884 -7.928 1.00 3.94 C ATOM 0 H ALA A 15 3.879 0.391 -6.983 1.00 3.46 H new ATOM 0 HA ALA A 15 1.988 -0.676 -8.865 1.00 3.33 H new ATOM 0 HB1 ALA A 15 3.125 -2.818 -8.338 1.00 3.94 H new ATOM 0 HB2 ALA A 15 4.308 -1.508 -8.566 1.00 3.94 H new ATOM 0 HB3 ALA A 15 3.897 -2.060 -6.925 1.00 3.94 H new ATOM 215 N ILE A 16 1.040 -0.712 -5.872 1.00 1.55 N ATOM 216 CA ILE A 16 -0.037 -1.148 -4.938 1.00 0.55 C ATOM 217 C ILE A 16 -1.359 -1.299 -5.697 1.00 0.79 C ATOM 218 O ILE A 16 -2.277 -1.946 -5.230 1.00 1.03 O ATOM 219 CB ILE A 16 -0.191 -0.100 -3.834 1.00 0.78 C ATOM 220 CG1 ILE A 16 -1.017 -0.690 -2.687 1.00 1.37 C ATOM 221 CG2 ILE A 16 -0.912 1.125 -4.398 1.00 1.89 C ATOM 222 CD1 ILE A 16 -1.276 0.400 -1.644 1.00 1.97 C ATOM 0 H ILE A 16 1.561 0.115 -5.582 1.00 1.55 H new ATOM 0 HA ILE A 16 0.227 -2.110 -4.500 1.00 0.55 H new ATOM 0 HB ILE A 16 0.793 0.191 -3.465 1.00 0.78 H new ATOM 0 HG12 ILE A 16 -1.962 -1.080 -3.066 1.00 1.37 H new ATOM 0 HG13 ILE A 16 -0.486 -1.527 -2.233 1.00 1.37 H new ATOM 0 HG21 ILE A 16 -1.024 1.874 -3.614 1.00 1.89 H new ATOM 0 HG22 ILE A 16 -0.330 1.543 -5.220 1.00 1.89 H new ATOM 0 HG23 ILE A 16 -1.896 0.832 -4.763 1.00 1.89 H new ATOM 0 HD11 ILE A 16 -1.864 -0.013 -0.824 1.00 1.97 H new ATOM 0 HD12 ILE A 16 -0.325 0.769 -1.259 1.00 1.97 H new ATOM 0 HD13 ILE A 16 -1.824 1.222 -2.105 1.00 1.97 H new ATOM 234 N ARG A 17 -1.430 -0.697 -6.852 1.00 1.46 N ATOM 235 CA ARG A 17 -2.682 -0.799 -7.656 1.00 1.89 C ATOM 236 C ARG A 17 -2.909 -2.253 -8.084 1.00 1.57 C ATOM 237 O ARG A 17 -4.012 -2.756 -8.022 1.00 1.68 O ATOM 238 CB ARG A 17 -2.555 0.084 -8.896 1.00 2.62 C ATOM 239 CG ARG A 17 -2.292 1.528 -8.461 1.00 2.75 C ATOM 240 CD ARG A 17 -2.985 2.479 -9.438 1.00 3.74 C ATOM 241 NE ARG A 17 -2.567 3.877 -9.131 1.00 3.81 N ATOM 242 CZ ARG A 17 -1.599 4.420 -9.816 1.00 3.06 C ATOM 243 NH1 ARG A 17 -0.516 3.728 -10.039 1.00 1.77 N ATOM 244 NH2 ARG A 17 -1.746 5.641 -10.256 1.00 3.82 N ATOM 0 H ARG A 17 -0.683 -0.143 -7.272 1.00 1.46 H new ATOM 0 HA ARG A 17 -3.528 -0.469 -7.053 1.00 1.89 H new ATOM 0 HB2 ARG A 17 -1.742 -0.272 -9.529 1.00 2.62 H new ATOM 0 HB3 ARG A 17 -3.467 0.031 -9.490 1.00 2.62 H new ATOM 0 HG2 ARG A 17 -2.665 1.690 -7.450 1.00 2.75 H new ATOM 0 HG3 ARG A 17 -1.220 1.725 -8.441 1.00 2.75 H new ATOM 0 HD2 ARG A 17 -2.721 2.223 -10.464 1.00 3.74 H new ATOM 0 HD3 ARG A 17 -4.067 2.382 -9.354 1.00 3.74 H new ATOM 0 HE ARG A 17 -3.034 4.404 -8.392 1.00 3.81 H new ATOM 0 HH11 ARG A 17 -0.435 2.777 -9.679 1.00 1.77 H new ATOM 0 HH12 ARG A 17 0.250 4.138 -10.573 1.00 1.77 H new ATOM 0 HH21 ARG A 17 -2.607 6.153 -10.062 1.00 3.82 H new ATOM 0 HH22 ARG A 17 -1.000 6.083 -10.794 1.00 3.82 H new ATOM 258 N ARG A 18 -1.854 -2.894 -8.510 1.00 1.36 N ATOM 259 CA ARG A 18 -1.986 -4.317 -8.941 1.00 1.05 C ATOM 260 C ARG A 18 -2.380 -5.189 -7.746 1.00 0.65 C ATOM 261 O ARG A 18 -3.049 -6.193 -7.898 1.00 0.87 O ATOM 262 CB ARG A 18 -0.648 -4.795 -9.504 1.00 1.15 C ATOM 263 CG ARG A 18 -0.558 -4.406 -10.982 1.00 1.62 C ATOM 264 CD ARG A 18 -0.702 -2.887 -11.110 1.00 3.27 C ATOM 265 NE ARG A 18 -0.347 -2.482 -12.499 1.00 3.94 N ATOM 266 CZ ARG A 18 -0.831 -1.373 -12.986 1.00 5.60 C ATOM 267 NH1 ARG A 18 -2.072 -1.062 -12.731 1.00 6.70 N ATOM 268 NH2 ARG A 18 -0.058 -0.613 -13.713 1.00 6.36 N ATOM 0 H ARG A 18 -0.916 -2.500 -8.578 1.00 1.36 H new ATOM 0 HA ARG A 18 -2.758 -4.395 -9.707 1.00 1.05 H new ATOM 0 HB2 ARG A 18 0.175 -4.348 -8.947 1.00 1.15 H new ATOM 0 HB3 ARG A 18 -0.558 -5.876 -9.394 1.00 1.15 H new ATOM 0 HG2 ARG A 18 0.396 -4.730 -11.399 1.00 1.62 H new ATOM 0 HG3 ARG A 18 -1.341 -4.907 -11.551 1.00 1.62 H new ATOM 0 HD2 ARG A 18 -1.723 -2.585 -10.879 1.00 3.27 H new ATOM 0 HD3 ARG A 18 -0.051 -2.385 -10.394 1.00 3.27 H new ATOM 0 HE ARG A 18 0.269 -3.067 -13.064 1.00 3.94 H new ATOM 0 HH11 ARG A 18 -2.646 -1.682 -12.160 1.00 6.70 H new ATOM 0 HH12 ARG A 18 -2.468 -0.199 -13.103 1.00 6.70 H new ATOM 0 HH21 ARG A 18 0.907 -0.890 -13.892 1.00 6.36 H new ATOM 0 HH22 ARG A 18 -0.419 0.258 -14.102 1.00 6.36 H new ATOM 282 N LEU A 19 -1.954 -4.787 -6.580 1.00 0.15 N ATOM 283 CA LEU A 19 -2.297 -5.576 -5.361 1.00 0.41 C ATOM 284 C LEU A 19 -3.808 -5.826 -5.307 1.00 0.67 C ATOM 285 O LEU A 19 -4.251 -6.901 -4.958 1.00 0.88 O ATOM 286 CB LEU A 19 -1.861 -4.792 -4.121 1.00 0.57 C ATOM 287 CG LEU A 19 -1.951 -5.698 -2.889 1.00 0.89 C ATOM 288 CD1 LEU A 19 -0.579 -6.317 -2.618 1.00 0.98 C ATOM 289 CD2 LEU A 19 -2.372 -4.860 -1.678 1.00 1.05 C ATOM 0 H LEU A 19 -1.388 -3.954 -6.418 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.782 -6.536 -5.392 1.00 0.41 H new ATOM 0 HB2 LEU A 19 -0.841 -4.430 -4.246 1.00 0.57 H new ATOM 0 HB3 LEU A 19 -2.496 -3.916 -3.989 1.00 0.57 H new ATOM 0 HG LEU A 19 -2.683 -6.486 -3.065 1.00 0.89 H new ATOM 0 HD11 LEU A 19 -0.638 -6.963 -1.742 1.00 0.98 H new ATOM 0 HD12 LEU A 19 -0.268 -6.905 -3.482 1.00 0.98 H new ATOM 0 HD13 LEU A 19 0.148 -5.525 -2.437 1.00 0.98 H new ATOM 0 HD21 LEU A 19 -2.438 -5.500 -0.798 1.00 1.05 H new ATOM 0 HD22 LEU A 19 -1.634 -4.077 -1.503 1.00 1.05 H new ATOM 0 HD23 LEU A 19 -3.344 -4.406 -1.870 1.00 1.05 H new ATOM 301 N LEU A 20 -4.567 -4.823 -5.657 1.00 0.81 N ATOM 302 CA LEU A 20 -6.050 -4.983 -5.632 1.00 1.17 C ATOM 303 C LEU A 20 -6.503 -5.884 -6.786 1.00 1.02 C ATOM 304 O LEU A 20 -7.209 -6.852 -6.580 1.00 1.46 O ATOM 305 CB LEU A 20 -6.703 -3.609 -5.769 1.00 1.51 C ATOM 306 CG LEU A 20 -6.307 -2.745 -4.568 1.00 1.60 C ATOM 307 CD1 LEU A 20 -6.172 -1.288 -5.018 1.00 1.61 C ATOM 308 CD2 LEU A 20 -7.394 -2.844 -3.497 1.00 2.04 C ATOM 0 H LEU A 20 -4.229 -3.908 -5.956 1.00 0.81 H new ATOM 0 HA LEU A 20 -6.347 -5.442 -4.689 1.00 1.17 H new ATOM 0 HB2 LEU A 20 -6.385 -3.132 -6.696 1.00 1.51 H new ATOM 0 HB3 LEU A 20 -7.787 -3.711 -5.818 1.00 1.51 H new ATOM 0 HG LEU A 20 -5.358 -3.093 -4.161 1.00 1.60 H new ATOM 0 HD11 LEU A 20 -5.890 -0.669 -4.166 1.00 1.61 H new ATOM 0 HD12 LEU A 20 -5.405 -1.215 -5.789 1.00 1.61 H new ATOM 0 HD13 LEU A 20 -7.124 -0.941 -5.419 1.00 1.61 H new ATOM 0 HD21 LEU A 20 -7.117 -2.231 -2.640 1.00 2.04 H new ATOM 0 HD22 LEU A 20 -8.341 -2.490 -3.906 1.00 2.04 H new ATOM 0 HD23 LEU A 20 -7.500 -3.882 -3.181 1.00 2.04 H new ATOM 320 N ALA A 21 -6.088 -5.545 -7.975 1.00 0.82 N ATOM 321 CA ALA A 21 -6.484 -6.372 -9.152 1.00 0.89 C ATOM 322 C ALA A 21 -6.158 -7.846 -8.893 1.00 0.71 C ATOM 323 O ALA A 21 -6.824 -8.730 -9.396 1.00 0.96 O ATOM 324 CB ALA A 21 -5.717 -5.891 -10.382 1.00 1.08 C ATOM 0 H ALA A 21 -5.498 -4.740 -8.183 1.00 0.82 H new ATOM 0 HA ALA A 21 -7.556 -6.270 -9.319 1.00 0.89 H new ATOM 0 HB1 ALA A 21 -6.002 -6.491 -11.246 1.00 1.08 H new ATOM 0 HB2 ALA A 21 -5.955 -4.845 -10.573 1.00 1.08 H new ATOM 0 HB3 ALA A 21 -4.646 -5.993 -10.206 1.00 1.08 H new ATOM 330 N GLU A 22 -5.138 -8.080 -8.112 1.00 0.37 N ATOM 331 CA GLU A 22 -4.755 -9.489 -7.809 1.00 0.46 C ATOM 332 C GLU A 22 -5.784 -10.126 -6.870 1.00 0.32 C ATOM 333 O GLU A 22 -6.080 -11.301 -6.974 1.00 0.41 O ATOM 334 CB GLU A 22 -3.379 -9.499 -7.140 1.00 0.68 C ATOM 335 CG GLU A 22 -2.855 -10.937 -7.085 1.00 0.97 C ATOM 336 CD GLU A 22 -2.493 -11.404 -8.497 1.00 2.59 C ATOM 337 OE1 GLU A 22 -2.121 -10.541 -9.275 1.00 3.38 O ATOM 338 OE2 GLU A 22 -2.608 -12.599 -8.719 1.00 3.29 O ATOM 0 H GLU A 22 -4.558 -7.364 -7.674 1.00 0.37 H new ATOM 0 HA GLU A 22 -4.723 -10.061 -8.736 1.00 0.46 H new ATOM 0 HB2 GLU A 22 -2.686 -8.868 -7.697 1.00 0.68 H new ATOM 0 HB3 GLU A 22 -3.448 -9.086 -6.134 1.00 0.68 H new ATOM 0 HG2 GLU A 22 -1.980 -10.992 -6.437 1.00 0.97 H new ATOM 0 HG3 GLU A 22 -3.611 -11.594 -6.656 1.00 0.97 H new ATOM 345 N HIS A 23 -6.308 -9.337 -5.973 1.00 0.30 N ATOM 346 CA HIS A 23 -7.319 -9.880 -5.020 1.00 0.54 C ATOM 347 C HIS A 23 -8.736 -9.611 -5.539 1.00 0.72 C ATOM 348 O HIS A 23 -9.708 -9.828 -4.843 1.00 0.87 O ATOM 349 CB HIS A 23 -7.137 -9.208 -3.660 1.00 0.59 C ATOM 350 CG HIS A 23 -5.704 -9.431 -3.172 1.00 0.63 C ATOM 351 ND1 HIS A 23 -4.752 -8.510 -2.775 1.00 0.66 N flip ATOM 352 CD2 HIS A 23 -5.151 -10.551 -3.052 1.00 0.65 C flip ATOM 353 CE1 HIS A 23 -3.618 -9.164 -2.420 1.00 0.70 C flip ATOM 354 NE2 HIS A 23 -3.961 -10.434 -2.624 1.00 0.70 N flip ATOM 0 H HIS A 23 -6.083 -8.349 -5.858 1.00 0.30 H new ATOM 0 HA HIS A 23 -7.179 -10.957 -4.924 1.00 0.54 H new ATOM 0 HB2 HIS A 23 -7.344 -8.141 -3.738 1.00 0.59 H new ATOM 0 HB3 HIS A 23 -7.846 -9.619 -2.941 1.00 0.59 H new ATOM 0 HD1 HIS A 23 -4.882 -7.499 -2.753 1.00 0.66 H new ATOM 0 HD2 HIS A 23 -5.626 -11.493 -3.283 1.00 0.65 H new ATOM 0 HE1 HIS A 23 -2.682 -8.760 -2.065 1.00 0.70 H new ATOM 362 N ASN A 24 -8.821 -9.145 -6.756 1.00 0.88 N ATOM 363 CA ASN A 24 -10.165 -8.857 -7.338 1.00 1.13 C ATOM 364 C ASN A 24 -10.946 -7.903 -6.427 1.00 0.89 C ATOM 365 O ASN A 24 -12.134 -8.062 -6.231 1.00 0.68 O ATOM 366 CB ASN A 24 -10.937 -10.168 -7.487 1.00 1.48 C ATOM 367 CG ASN A 24 -10.037 -11.211 -8.152 1.00 2.30 C ATOM 368 OD1 ASN A 24 -8.856 -10.998 -8.342 1.00 2.74 O ATOM 369 ND2 ASN A 24 -10.555 -12.351 -8.522 1.00 3.29 N ATOM 0 H ASN A 24 -8.028 -8.953 -7.367 1.00 0.88 H new ATOM 0 HA ASN A 24 -10.040 -8.386 -8.313 1.00 1.13 H new ATOM 0 HB2 ASN A 24 -11.265 -10.523 -6.510 1.00 1.48 H new ATOM 0 HB3 ASN A 24 -11.834 -10.009 -8.086 1.00 1.48 H new ATOM 0 HD21 ASN A 24 -9.969 -13.057 -8.968 1.00 3.29 H new ATOM 0 HD22 ASN A 24 -11.546 -12.536 -8.365 1.00 3.29 H new ATOM 376 N LEU A 25 -10.254 -6.930 -5.893 1.00 1.02 N ATOM 377 CA LEU A 25 -10.931 -5.948 -4.991 1.00 0.92 C ATOM 378 C LEU A 25 -11.167 -4.628 -5.733 1.00 0.91 C ATOM 379 O LEU A 25 -10.260 -4.071 -6.318 1.00 0.98 O ATOM 380 CB LEU A 25 -10.038 -5.696 -3.774 1.00 0.96 C ATOM 381 CG LEU A 25 -9.945 -6.982 -2.936 1.00 1.23 C ATOM 382 CD1 LEU A 25 -8.916 -6.779 -1.822 1.00 1.14 C ATOM 383 CD2 LEU A 25 -11.311 -7.303 -2.309 1.00 1.39 C ATOM 0 H LEU A 25 -9.257 -6.773 -6.040 1.00 1.02 H new ATOM 0 HA LEU A 25 -11.893 -6.351 -4.673 1.00 0.92 H new ATOM 0 HB2 LEU A 25 -9.044 -5.386 -4.096 1.00 0.96 H new ATOM 0 HB3 LEU A 25 -10.446 -4.884 -3.171 1.00 0.96 H new ATOM 0 HG LEU A 25 -9.644 -7.809 -3.579 1.00 1.23 H new ATOM 0 HD11 LEU A 25 -8.844 -7.687 -1.223 1.00 1.14 H new ATOM 0 HD12 LEU A 25 -7.944 -6.556 -2.261 1.00 1.14 H new ATOM 0 HD13 LEU A 25 -9.226 -5.949 -1.187 1.00 1.14 H new ATOM 0 HD21 LEU A 25 -11.235 -8.215 -1.718 1.00 1.39 H new ATOM 0 HD22 LEU A 25 -11.619 -6.479 -1.666 1.00 1.39 H new ATOM 0 HD23 LEU A 25 -12.050 -7.443 -3.098 1.00 1.39 H new ATOM 395 N ASP A 26 -12.384 -4.157 -5.692 1.00 0.85 N ATOM 396 CA ASP A 26 -12.699 -2.876 -6.392 1.00 0.87 C ATOM 397 C ASP A 26 -12.284 -1.681 -5.525 1.00 0.90 C ATOM 398 O ASP A 26 -12.943 -1.353 -4.559 1.00 0.75 O ATOM 399 CB ASP A 26 -14.201 -2.811 -6.662 1.00 0.80 C ATOM 400 CG ASP A 26 -14.448 -2.087 -7.988 1.00 0.76 C ATOM 401 OD1 ASP A 26 -13.724 -1.135 -8.227 1.00 2.01 O ATOM 402 OD2 ASP A 26 -15.347 -2.526 -8.685 1.00 1.01 O ATOM 0 H ASP A 26 -13.167 -4.597 -5.210 1.00 0.85 H new ATOM 0 HA ASP A 26 -12.149 -2.837 -7.332 1.00 0.87 H new ATOM 0 HB2 ASP A 26 -14.619 -3.817 -6.701 1.00 0.80 H new ATOM 0 HB3 ASP A 26 -14.705 -2.288 -5.850 1.00 0.80 H new ATOM 407 N ALA A 27 -11.198 -1.059 -5.892 1.00 1.15 N ATOM 408 CA ALA A 27 -10.724 0.115 -5.100 1.00 1.27 C ATOM 409 C ALA A 27 -11.688 1.293 -5.274 1.00 1.44 C ATOM 410 O ALA A 27 -11.794 2.143 -4.413 1.00 1.45 O ATOM 411 CB ALA A 27 -9.335 0.518 -5.588 1.00 1.64 C ATOM 0 H ALA A 27 -10.622 -1.308 -6.697 1.00 1.15 H new ATOM 0 HA ALA A 27 -10.684 -0.155 -4.045 1.00 1.27 H new ATOM 0 HB1 ALA A 27 -8.982 1.375 -5.014 1.00 1.64 H new ATOM 0 HB2 ALA A 27 -8.646 -0.316 -5.455 1.00 1.64 H new ATOM 0 HB3 ALA A 27 -9.383 0.784 -6.644 1.00 1.64 H new ATOM 417 N SER A 28 -12.369 1.318 -6.387 1.00 1.64 N ATOM 418 CA SER A 28 -13.330 2.433 -6.632 1.00 1.93 C ATOM 419 C SER A 28 -14.187 2.673 -5.384 1.00 1.89 C ATOM 420 O SER A 28 -14.702 3.753 -5.180 1.00 2.18 O ATOM 421 CB SER A 28 -14.233 2.067 -7.808 1.00 1.93 C ATOM 422 OG SER A 28 -14.598 3.319 -8.368 1.00 2.06 O ATOM 0 H SER A 28 -12.304 0.623 -7.131 1.00 1.64 H new ATOM 0 HA SER A 28 -12.775 3.343 -6.860 1.00 1.93 H new ATOM 0 HB2 SER A 28 -13.710 1.443 -8.533 1.00 1.93 H new ATOM 0 HB3 SER A 28 -15.108 1.507 -7.479 1.00 1.93 H new ATOM 0 HG SER A 28 -15.184 3.174 -9.140 1.00 2.06 H new ATOM 428 N ALA A 29 -14.319 1.656 -4.578 1.00 1.58 N ATOM 429 CA ALA A 29 -15.137 1.805 -3.340 1.00 1.66 C ATOM 430 C ALA A 29 -14.260 2.309 -2.188 1.00 1.75 C ATOM 431 O ALA A 29 -14.726 3.003 -1.307 1.00 2.06 O ATOM 432 CB ALA A 29 -15.737 0.450 -2.969 1.00 1.38 C ATOM 0 H ALA A 29 -13.901 0.737 -4.720 1.00 1.58 H new ATOM 0 HA ALA A 29 -15.934 2.526 -3.520 1.00 1.66 H new ATOM 0 HB1 ALA A 29 -16.336 0.553 -2.064 1.00 1.38 H new ATOM 0 HB2 ALA A 29 -16.368 0.096 -3.784 1.00 1.38 H new ATOM 0 HB3 ALA A 29 -14.935 -0.267 -2.793 1.00 1.38 H new ATOM 438 N ILE A 30 -13.006 1.946 -2.222 1.00 1.52 N ATOM 439 CA ILE A 30 -12.084 2.395 -1.137 1.00 1.58 C ATOM 440 C ILE A 30 -11.584 3.813 -1.430 1.00 2.00 C ATOM 441 O ILE A 30 -11.032 4.075 -2.480 1.00 2.36 O ATOM 442 CB ILE A 30 -10.888 1.433 -1.065 1.00 1.23 C ATOM 443 CG1 ILE A 30 -11.400 -0.019 -0.941 1.00 0.78 C ATOM 444 CG2 ILE A 30 -10.003 1.789 0.146 1.00 1.29 C ATOM 445 CD1 ILE A 30 -12.364 -0.140 0.249 1.00 0.91 C ATOM 0 H ILE A 30 -12.583 1.364 -2.945 1.00 1.52 H new ATOM 0 HA ILE A 30 -12.616 2.396 -0.186 1.00 1.58 H new ATOM 0 HB ILE A 30 -10.293 1.525 -1.974 1.00 1.23 H new ATOM 0 HG12 ILE A 30 -11.906 -0.314 -1.860 1.00 0.78 H new ATOM 0 HG13 ILE A 30 -10.559 -0.699 -0.808 1.00 0.78 H new ATOM 0 HG21 ILE A 30 -9.157 1.104 0.192 1.00 1.29 H new ATOM 0 HG22 ILE A 30 -9.637 2.811 0.042 1.00 1.29 H new ATOM 0 HG23 ILE A 30 -10.588 1.705 1.062 1.00 1.29 H new ATOM 0 HD11 ILE A 30 -12.719 -1.168 0.327 1.00 0.91 H new ATOM 0 HD12 ILE A 30 -11.845 0.135 1.167 1.00 0.91 H new ATOM 0 HD13 ILE A 30 -13.213 0.526 0.098 1.00 0.91 H new ATOM 457 N LYS A 31 -11.790 4.698 -0.493 1.00 2.04 N ATOM 458 CA LYS A 31 -11.337 6.104 -0.700 1.00 2.43 C ATOM 459 C LYS A 31 -9.967 6.322 -0.050 1.00 2.03 C ATOM 460 O LYS A 31 -9.757 5.971 1.095 1.00 1.51 O ATOM 461 CB LYS A 31 -12.354 7.053 -0.070 1.00 2.80 C ATOM 462 CG LYS A 31 -13.047 7.854 -1.174 1.00 4.18 C ATOM 463 CD LYS A 31 -14.044 8.824 -0.538 1.00 4.54 C ATOM 464 CE LYS A 31 -14.706 9.658 -1.638 1.00 5.98 C ATOM 465 NZ LYS A 31 -16.094 10.029 -1.248 1.00 5.70 N ATOM 0 H LYS A 31 -12.248 4.512 0.399 1.00 2.04 H new ATOM 0 HA LYS A 31 -11.254 6.300 -1.769 1.00 2.43 H new ATOM 0 HB2 LYS A 31 -13.090 6.488 0.503 1.00 2.80 H new ATOM 0 HB3 LYS A 31 -11.857 7.727 0.627 1.00 2.80 H new ATOM 0 HG2 LYS A 31 -12.310 8.403 -1.760 1.00 4.18 H new ATOM 0 HG3 LYS A 31 -13.562 7.181 -1.860 1.00 4.18 H new ATOM 0 HD2 LYS A 31 -14.800 8.273 0.022 1.00 4.54 H new ATOM 0 HD3 LYS A 31 -13.534 9.475 0.172 1.00 4.54 H new ATOM 0 HE2 LYS A 31 -14.121 10.559 -1.821 1.00 5.98 H new ATOM 0 HE3 LYS A 31 -14.723 9.093 -2.570 1.00 5.98 H new ATOM 0 HZ1 LYS A 31 -16.528 10.594 -2.005 1.00 5.70 H new ATOM 0 HZ2 LYS A 31 -16.654 9.166 -1.096 1.00 5.70 H new ATOM 0 HZ3 LYS A 31 -16.071 10.586 -0.370 1.00 5.70 H new ATOM 479 N GLY A 32 -9.064 6.898 -0.795 1.00 2.38 N ATOM 480 CA GLY A 32 -7.707 7.150 -0.238 1.00 2.16 C ATOM 481 C GLY A 32 -7.618 8.573 0.317 1.00 2.26 C ATOM 482 O GLY A 32 -7.810 9.533 -0.405 1.00 2.59 O ATOM 0 H GLY A 32 -9.206 7.203 -1.758 1.00 2.38 H new ATOM 0 HA2 GLY A 32 -7.491 6.430 0.551 1.00 2.16 H new ATOM 0 HA3 GLY A 32 -6.955 7.007 -1.014 1.00 2.16 H new ATOM 486 N THR A 33 -7.331 8.675 1.590 1.00 2.00 N ATOM 487 CA THR A 33 -7.224 10.027 2.224 1.00 2.10 C ATOM 488 C THR A 33 -5.919 10.134 3.018 1.00 1.82 C ATOM 489 O THR A 33 -5.904 10.625 4.130 1.00 1.73 O ATOM 490 CB THR A 33 -8.413 10.231 3.167 1.00 1.88 C ATOM 491 OG1 THR A 33 -8.421 9.073 3.997 1.00 1.19 O ATOM 492 CG2 THR A 33 -9.739 10.196 2.413 1.00 2.68 C ATOM 0 H THR A 33 -7.167 7.886 2.216 1.00 2.00 H new ATOM 0 HA THR A 33 -7.229 10.792 1.447 1.00 2.10 H new ATOM 0 HB THR A 33 -8.316 11.185 3.686 1.00 1.88 H new ATOM 0 HG1 THR A 33 -9.162 9.133 4.635 1.00 1.19 H new ATOM 0 HG21 THR A 33 -10.560 10.344 3.114 1.00 2.68 H new ATOM 0 HG22 THR A 33 -9.753 10.989 1.665 1.00 2.68 H new ATOM 0 HG23 THR A 33 -9.852 9.230 1.921 1.00 2.68 H new ATOM 500 N GLY A 34 -4.850 9.673 2.429 1.00 2.04 N ATOM 501 CA GLY A 34 -3.539 9.743 3.134 1.00 2.18 C ATOM 502 C GLY A 34 -3.037 11.187 3.182 1.00 2.60 C ATOM 503 O GLY A 34 -3.787 12.116 2.954 1.00 2.66 O ATOM 0 H GLY A 34 -4.827 9.255 1.499 1.00 2.04 H new ATOM 0 HA2 GLY A 34 -3.642 9.353 4.147 1.00 2.18 H new ATOM 0 HA3 GLY A 34 -2.810 9.114 2.623 1.00 2.18 H new ATOM 507 N VAL A 35 -1.776 11.346 3.478 1.00 2.98 N ATOM 508 CA VAL A 35 -1.207 12.724 3.545 1.00 3.39 C ATOM 509 C VAL A 35 -0.966 13.264 2.132 1.00 4.17 C ATOM 510 O VAL A 35 0.160 13.486 1.734 1.00 5.08 O ATOM 511 CB VAL A 35 0.115 12.681 4.307 1.00 3.85 C ATOM 512 CG1 VAL A 35 0.489 14.099 4.744 1.00 4.24 C ATOM 513 CG2 VAL A 35 -0.047 11.799 5.546 1.00 3.49 C ATOM 0 H VAL A 35 -1.120 10.590 3.675 1.00 2.98 H new ATOM 0 HA VAL A 35 -1.910 13.380 4.058 1.00 3.39 H new ATOM 0 HB VAL A 35 0.897 12.274 3.666 1.00 3.85 H new ATOM 0 HG11 VAL A 35 1.433 14.075 5.289 1.00 4.24 H new ATOM 0 HG12 VAL A 35 0.594 14.735 3.865 1.00 4.24 H new ATOM 0 HG13 VAL A 35 -0.293 14.499 5.390 1.00 4.24 H new ATOM 0 HG21 VAL A 35 0.895 11.765 6.094 1.00 3.49 H new ATOM 0 HG22 VAL A 35 -0.825 12.212 6.187 1.00 3.49 H new ATOM 0 HG23 VAL A 35 -0.326 10.790 5.241 1.00 3.49 H new ATOM 523 N GLY A 36 -2.032 13.464 1.405 1.00 3.83 N ATOM 524 CA GLY A 36 -1.887 13.988 0.016 1.00 4.63 C ATOM 525 C GLY A 36 -2.918 13.338 -0.909 1.00 4.49 C ATOM 526 O GLY A 36 -3.055 13.717 -2.055 1.00 4.87 O ATOM 0 H GLY A 36 -2.990 13.289 1.709 1.00 3.83 H new ATOM 0 HA2 GLY A 36 -2.017 15.070 0.013 1.00 4.63 H new ATOM 0 HA3 GLY A 36 -0.881 13.787 -0.352 1.00 4.63 H new ATOM 530 N GLY A 37 -3.622 12.368 -0.389 1.00 3.97 N ATOM 531 CA GLY A 37 -4.649 11.679 -1.223 1.00 3.82 C ATOM 532 C GLY A 37 -4.078 10.390 -1.816 1.00 3.72 C ATOM 533 O GLY A 37 -4.601 9.861 -2.776 1.00 3.68 O ATOM 0 H GLY A 37 -3.532 12.026 0.568 1.00 3.97 H new ATOM 0 HA2 GLY A 37 -5.525 11.451 -0.617 1.00 3.82 H new ATOM 0 HA3 GLY A 37 -4.979 12.340 -2.024 1.00 3.82 H new ATOM 537 N ARG A 38 -3.014 9.912 -1.231 1.00 3.72 N ATOM 538 CA ARG A 38 -2.395 8.657 -1.749 1.00 3.68 C ATOM 539 C ARG A 38 -3.094 7.434 -1.144 1.00 3.14 C ATOM 540 O ARG A 38 -3.147 7.278 0.059 1.00 3.14 O ATOM 541 CB ARG A 38 -0.914 8.636 -1.372 1.00 3.96 C ATOM 542 CG ARG A 38 -0.104 9.326 -2.472 1.00 4.13 C ATOM 543 CD ARG A 38 -0.603 10.763 -2.639 1.00 2.45 C ATOM 544 NE ARG A 38 0.372 11.521 -3.473 1.00 2.94 N ATOM 545 CZ ARG A 38 -0.067 12.305 -4.419 1.00 2.55 C ATOM 546 NH1 ARG A 38 -0.972 13.199 -4.127 1.00 2.10 N ATOM 547 NH2 ARG A 38 0.413 12.170 -5.625 1.00 3.36 N ATOM 0 H ARG A 38 -2.550 10.330 -0.425 1.00 3.72 H new ATOM 0 HA ARG A 38 -2.503 8.625 -2.833 1.00 3.68 H new ATOM 0 HB2 ARG A 38 -0.762 9.143 -0.419 1.00 3.96 H new ATOM 0 HB3 ARG A 38 -0.574 7.608 -1.244 1.00 3.96 H new ATOM 0 HG2 ARG A 38 0.955 9.324 -2.216 1.00 4.13 H new ATOM 0 HG3 ARG A 38 -0.206 8.782 -3.411 1.00 4.13 H new ATOM 0 HD2 ARG A 38 -1.586 10.768 -3.111 1.00 2.45 H new ATOM 0 HD3 ARG A 38 -0.715 11.238 -1.665 1.00 2.45 H new ATOM 0 HE ARG A 38 1.374 11.428 -3.306 1.00 2.94 H new ATOM 0 HH11 ARG A 38 -1.324 13.276 -3.173 1.00 2.10 H new ATOM 0 HH12 ARG A 38 -1.327 13.821 -4.853 1.00 2.10 H new ATOM 0 HH21 ARG A 38 1.120 11.460 -5.816 1.00 3.36 H new ATOM 0 HH22 ARG A 38 0.081 12.774 -6.377 1.00 3.36 H new ATOM 561 N LEU A 39 -3.615 6.591 -1.995 1.00 2.68 N ATOM 562 CA LEU A 39 -4.314 5.374 -1.486 1.00 2.13 C ATOM 563 C LEU A 39 -3.303 4.425 -0.832 1.00 2.08 C ATOM 564 O LEU A 39 -2.542 3.763 -1.510 1.00 2.40 O ATOM 565 CB LEU A 39 -5.005 4.671 -2.664 1.00 1.93 C ATOM 566 CG LEU A 39 -5.504 3.282 -2.231 1.00 1.68 C ATOM 567 CD1 LEU A 39 -6.302 3.404 -0.930 1.00 1.93 C ATOM 568 CD2 LEU A 39 -6.415 2.718 -3.323 1.00 1.07 C ATOM 0 H LEU A 39 -3.588 6.690 -3.010 1.00 2.68 H new ATOM 0 HA LEU A 39 -5.056 5.660 -0.740 1.00 2.13 H new ATOM 0 HB2 LEU A 39 -5.842 5.273 -3.017 1.00 1.93 H new ATOM 0 HB3 LEU A 39 -4.310 4.573 -3.498 1.00 1.93 H new ATOM 0 HG LEU A 39 -4.651 2.621 -2.074 1.00 1.68 H new ATOM 0 HD11 LEU A 39 -6.654 2.418 -0.626 1.00 1.93 H new ATOM 0 HD12 LEU A 39 -5.664 3.818 -0.149 1.00 1.93 H new ATOM 0 HD13 LEU A 39 -7.157 4.062 -1.088 1.00 1.93 H new ATOM 0 HD21 LEU A 39 -6.774 1.733 -3.025 1.00 1.07 H new ATOM 0 HD22 LEU A 39 -7.265 3.385 -3.468 1.00 1.07 H new ATOM 0 HD23 LEU A 39 -5.856 2.634 -4.255 1.00 1.07 H new ATOM 580 N THR A 40 -3.321 4.380 0.473 1.00 1.85 N ATOM 581 CA THR A 40 -2.370 3.480 1.191 1.00 1.90 C ATOM 582 C THR A 40 -3.069 2.173 1.579 1.00 1.52 C ATOM 583 O THR A 40 -4.272 2.051 1.462 1.00 1.37 O ATOM 584 CB THR A 40 -1.870 4.185 2.454 1.00 2.02 C ATOM 585 OG1 THR A 40 -2.964 4.120 3.363 1.00 1.73 O ATOM 586 CG2 THR A 40 -1.636 5.673 2.209 1.00 2.30 C ATOM 0 H THR A 40 -3.947 4.922 1.069 1.00 1.85 H new ATOM 0 HA THR A 40 -1.530 3.249 0.536 1.00 1.90 H new ATOM 0 HB THR A 40 -0.943 3.724 2.796 1.00 2.02 H new ATOM 0 HG1 THR A 40 -3.719 4.631 3.003 1.00 1.73 H new ATOM 0 HG21 THR A 40 -1.282 6.142 3.127 1.00 2.30 H new ATOM 0 HG22 THR A 40 -0.889 5.800 1.425 1.00 2.30 H new ATOM 0 HG23 THR A 40 -2.570 6.142 1.899 1.00 2.30 H new ATOM 594 N ARG A 41 -2.298 1.224 2.035 1.00 1.68 N ATOM 595 CA ARG A 41 -2.900 -0.081 2.435 1.00 1.55 C ATOM 596 C ARG A 41 -3.772 0.098 3.684 1.00 1.17 C ATOM 597 O ARG A 41 -4.630 -0.715 3.967 1.00 1.21 O ATOM 598 CB ARG A 41 -1.781 -1.075 2.733 1.00 2.13 C ATOM 599 CG ARG A 41 -2.369 -2.308 3.422 1.00 2.51 C ATOM 600 CD ARG A 41 -1.481 -3.517 3.124 1.00 2.82 C ATOM 601 NE ARG A 41 -1.716 -4.561 4.162 1.00 3.81 N ATOM 602 CZ ARG A 41 -0.797 -5.460 4.385 1.00 3.90 C ATOM 603 NH1 ARG A 41 0.027 -5.773 3.422 1.00 3.37 N ATOM 604 NH2 ARG A 41 -0.733 -6.017 5.564 1.00 4.82 N ATOM 0 H ARG A 41 -1.287 1.293 2.148 1.00 1.68 H new ATOM 0 HA ARG A 41 -3.523 -0.454 1.622 1.00 1.55 H new ATOM 0 HB2 ARG A 41 -1.281 -1.365 1.809 1.00 2.13 H new ATOM 0 HB3 ARG A 41 -1.028 -0.612 3.371 1.00 2.13 H new ATOM 0 HG2 ARG A 41 -2.432 -2.144 4.498 1.00 2.51 H new ATOM 0 HG3 ARG A 41 -3.383 -2.490 3.067 1.00 2.51 H new ATOM 0 HD2 ARG A 41 -1.705 -3.914 2.134 1.00 2.82 H new ATOM 0 HD3 ARG A 41 -0.432 -3.221 3.119 1.00 2.82 H new ATOM 0 HE ARG A 41 -2.587 -4.572 4.693 1.00 3.81 H new ATOM 0 HH11 ARG A 41 -0.054 -5.317 2.513 1.00 3.37 H new ATOM 0 HH12 ARG A 41 0.752 -6.474 3.578 1.00 3.37 H new ATOM 0 HH21 ARG A 41 -1.395 -5.747 6.292 1.00 4.82 H new ATOM 0 HH22 ARG A 41 -0.021 -6.722 5.757 1.00 4.82 H new ATOM 618 N GLU A 42 -3.531 1.159 4.403 1.00 0.97 N ATOM 619 CA GLU A 42 -4.336 1.408 5.636 1.00 0.65 C ATOM 620 C GLU A 42 -5.819 1.549 5.278 1.00 0.41 C ATOM 621 O GLU A 42 -6.679 1.040 5.968 1.00 0.74 O ATOM 622 CB GLU A 42 -3.851 2.695 6.301 1.00 0.35 C ATOM 623 CG GLU A 42 -2.327 2.644 6.442 1.00 0.54 C ATOM 624 CD GLU A 42 -1.938 1.433 7.292 1.00 1.66 C ATOM 625 OE1 GLU A 42 -2.689 1.154 8.213 1.00 2.12 O ATOM 626 OE2 GLU A 42 -0.912 0.856 6.973 1.00 2.71 O ATOM 0 H GLU A 42 -2.819 1.859 4.195 1.00 0.97 H new ATOM 0 HA GLU A 42 -4.214 0.567 6.319 1.00 0.65 H new ATOM 0 HB2 GLU A 42 -4.145 3.559 5.705 1.00 0.35 H new ATOM 0 HB3 GLU A 42 -4.315 2.810 7.280 1.00 0.35 H new ATOM 0 HG2 GLU A 42 -1.861 2.577 5.459 1.00 0.54 H new ATOM 0 HG3 GLU A 42 -1.962 3.561 6.906 1.00 0.54 H new ATOM 633 N ASP A 43 -6.084 2.239 4.203 1.00 0.51 N ATOM 634 CA ASP A 43 -7.503 2.426 3.781 1.00 0.54 C ATOM 635 C ASP A 43 -8.072 1.114 3.235 1.00 0.55 C ATOM 636 O ASP A 43 -9.271 0.919 3.204 1.00 0.89 O ATOM 637 CB ASP A 43 -7.563 3.498 2.696 1.00 0.58 C ATOM 638 CG ASP A 43 -7.007 4.812 3.250 1.00 0.89 C ATOM 639 OD1 ASP A 43 -7.807 5.547 3.803 1.00 0.79 O ATOM 640 OD2 ASP A 43 -5.814 5.006 3.087 1.00 1.72 O ATOM 0 H ASP A 43 -5.387 2.679 3.602 1.00 0.51 H new ATOM 0 HA ASP A 43 -8.096 2.734 4.642 1.00 0.54 H new ATOM 0 HB2 ASP A 43 -6.986 3.184 1.826 1.00 0.58 H new ATOM 0 HB3 ASP A 43 -8.591 3.637 2.363 1.00 0.58 H new ATOM 645 N VAL A 44 -7.198 0.240 2.816 1.00 0.69 N ATOM 646 CA VAL A 44 -7.671 -1.065 2.266 1.00 0.74 C ATOM 647 C VAL A 44 -7.645 -2.142 3.357 1.00 0.96 C ATOM 648 O VAL A 44 -8.308 -3.154 3.249 1.00 0.92 O ATOM 649 CB VAL A 44 -6.759 -1.483 1.114 1.00 0.92 C ATOM 650 CG1 VAL A 44 -7.303 -2.763 0.479 1.00 0.98 C ATOM 651 CG2 VAL A 44 -6.730 -0.370 0.063 1.00 0.88 C ATOM 0 H VAL A 44 -6.186 0.369 2.830 1.00 0.69 H new ATOM 0 HA VAL A 44 -8.694 -0.953 1.908 1.00 0.74 H new ATOM 0 HB VAL A 44 -5.751 -1.659 1.489 1.00 0.92 H new ATOM 0 HG11 VAL A 44 -6.655 -3.065 -0.344 1.00 0.98 H new ATOM 0 HG12 VAL A 44 -7.333 -3.556 1.227 1.00 0.98 H new ATOM 0 HG13 VAL A 44 -8.309 -2.582 0.101 1.00 0.98 H new ATOM 0 HG21 VAL A 44 -6.080 -0.664 -0.761 1.00 0.88 H new ATOM 0 HG22 VAL A 44 -7.738 -0.199 -0.314 1.00 0.88 H new ATOM 0 HG23 VAL A 44 -6.351 0.547 0.514 1.00 0.88 H new ATOM 661 N GLU A 45 -6.878 -1.899 4.385 1.00 1.24 N ATOM 662 CA GLU A 45 -6.796 -2.899 5.490 1.00 1.55 C ATOM 663 C GLU A 45 -8.199 -3.392 5.861 1.00 1.33 C ATOM 664 O GLU A 45 -8.538 -4.536 5.632 1.00 1.21 O ATOM 665 CB GLU A 45 -6.147 -2.246 6.709 1.00 2.20 C ATOM 666 CG GLU A 45 -6.026 -3.282 7.829 1.00 2.90 C ATOM 667 CD GLU A 45 -5.058 -2.765 8.895 1.00 3.09 C ATOM 668 OE1 GLU A 45 -3.978 -2.364 8.496 1.00 2.42 O ATOM 669 OE2 GLU A 45 -5.455 -2.799 10.048 1.00 4.16 O ATOM 0 H GLU A 45 -6.310 -1.061 4.508 1.00 1.24 H new ATOM 0 HA GLU A 45 -6.198 -3.749 5.162 1.00 1.55 H new ATOM 0 HB2 GLU A 45 -5.162 -1.858 6.448 1.00 2.20 H new ATOM 0 HB3 GLU A 45 -6.745 -1.398 7.044 1.00 2.20 H new ATOM 0 HG2 GLU A 45 -7.004 -3.472 8.271 1.00 2.90 H new ATOM 0 HG3 GLU A 45 -5.669 -4.230 7.426 1.00 2.90 H new ATOM 676 N LYS A 46 -8.984 -2.516 6.426 1.00 1.45 N ATOM 677 CA LYS A 46 -10.366 -2.917 6.819 1.00 1.51 C ATOM 678 C LYS A 46 -11.032 -3.700 5.682 1.00 1.02 C ATOM 679 O LYS A 46 -11.964 -4.448 5.904 1.00 1.23 O ATOM 680 CB LYS A 46 -11.184 -1.661 7.120 1.00 1.88 C ATOM 681 CG LYS A 46 -12.474 -2.062 7.841 1.00 3.36 C ATOM 682 CD LYS A 46 -13.651 -1.305 7.222 1.00 4.54 C ATOM 683 CE LYS A 46 -14.928 -1.647 7.993 1.00 5.69 C ATOM 684 NZ LYS A 46 -14.997 -3.110 8.265 1.00 6.33 N ATOM 0 H LYS A 46 -8.732 -1.549 6.631 1.00 1.45 H new ATOM 0 HA LYS A 46 -10.319 -3.552 7.704 1.00 1.51 H new ATOM 0 HB2 LYS A 46 -10.605 -0.975 7.739 1.00 1.88 H new ATOM 0 HB3 LYS A 46 -11.419 -1.135 6.195 1.00 1.88 H new ATOM 0 HG2 LYS A 46 -12.633 -3.137 7.757 1.00 3.36 H new ATOM 0 HG3 LYS A 46 -12.397 -1.833 8.904 1.00 3.36 H new ATOM 0 HD2 LYS A 46 -13.467 -0.231 7.256 1.00 4.54 H new ATOM 0 HD3 LYS A 46 -13.762 -1.576 6.172 1.00 4.54 H new ATOM 0 HE2 LYS A 46 -14.951 -1.095 8.933 1.00 5.69 H new ATOM 0 HE3 LYS A 46 -15.801 -1.336 7.419 1.00 5.69 H new ATOM 0 HZ1 LYS A 46 -15.983 -3.382 8.455 1.00 6.33 H new ATOM 0 HZ2 LYS A 46 -14.646 -3.634 7.438 1.00 6.33 H new ATOM 0 HZ3 LYS A 46 -14.410 -3.337 9.093 1.00 6.33 H new ATOM 698 N HIS A 47 -10.539 -3.512 4.489 1.00 0.74 N ATOM 699 CA HIS A 47 -11.134 -4.238 3.327 1.00 0.57 C ATOM 700 C HIS A 47 -10.553 -5.653 3.236 1.00 0.38 C ATOM 701 O HIS A 47 -11.279 -6.614 3.075 1.00 0.41 O ATOM 702 CB HIS A 47 -10.815 -3.472 2.044 1.00 0.63 C ATOM 703 CG HIS A 47 -11.941 -3.693 1.032 1.00 1.07 C ATOM 704 ND1 HIS A 47 -13.154 -3.456 1.243 1.00 1.13 N ATOM 705 CD2 HIS A 47 -11.883 -4.169 -0.265 1.00 1.56 C ATOM 706 CE1 HIS A 47 -13.862 -3.729 0.224 1.00 1.52 C ATOM 707 NE2 HIS A 47 -13.134 -4.192 -0.789 1.00 1.81 N ATOM 0 H HIS A 47 -9.758 -2.894 4.267 1.00 0.74 H new ATOM 0 HA HIS A 47 -12.214 -4.308 3.460 1.00 0.57 H new ATOM 0 HB2 HIS A 47 -10.706 -2.409 2.259 1.00 0.63 H new ATOM 0 HB3 HIS A 47 -9.866 -3.812 1.630 1.00 0.63 H new ATOM 0 HD2 HIS A 47 -10.984 -4.474 -0.779 1.00 1.56 H new ATOM 0 HE1 HIS A 47 -14.934 -3.600 0.184 1.00 1.52 H new ATOM 0 HE2 HIS A 47 -13.437 -4.487 -1.717 1.00 1.81 H new ATOM 715 N LEU A 48 -9.255 -5.749 3.342 1.00 0.48 N ATOM 716 CA LEU A 48 -8.612 -7.094 3.264 1.00 0.67 C ATOM 717 C LEU A 48 -8.943 -7.911 4.518 1.00 0.69 C ATOM 718 O LEU A 48 -8.440 -9.001 4.702 1.00 0.98 O ATOM 719 CB LEU A 48 -7.097 -6.920 3.156 1.00 0.98 C ATOM 720 CG LEU A 48 -6.703 -6.836 1.679 1.00 0.85 C ATOM 721 CD1 LEU A 48 -5.366 -6.102 1.555 1.00 1.00 C ATOM 722 CD2 LEU A 48 -6.553 -8.251 1.114 1.00 1.19 C ATOM 0 H LEU A 48 -8.617 -4.964 3.478 1.00 0.48 H new ATOM 0 HA LEU A 48 -8.989 -7.622 2.388 1.00 0.67 H new ATOM 0 HB2 LEU A 48 -6.785 -6.017 3.680 1.00 0.98 H new ATOM 0 HB3 LEU A 48 -6.588 -7.757 3.633 1.00 0.98 H new ATOM 0 HG LEU A 48 -7.472 -6.298 1.125 1.00 0.85 H new ATOM 0 HD11 LEU A 48 -5.081 -6.040 0.505 1.00 1.00 H new ATOM 0 HD12 LEU A 48 -5.463 -5.097 1.965 1.00 1.00 H new ATOM 0 HD13 LEU A 48 -4.600 -6.646 2.107 1.00 1.00 H new ATOM 0 HD21 LEU A 48 -6.272 -8.195 0.062 1.00 1.19 H new ATOM 0 HD22 LEU A 48 -5.780 -8.784 1.668 1.00 1.19 H new ATOM 0 HD23 LEU A 48 -7.500 -8.783 1.209 1.00 1.19 H new