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= -0.366 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 24 ASN : amide:sc= -0.123 X(o=-0.12,f=-0.028) USER MOD Single : A 28 SER OG : rot 180:sc= 0.106 USER MOD Single : A 31 LYS NZ :NH3+ -158:sc= -0.025 (180deg=-0.78) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.337 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0877 USER MOD Single : A 46 LYS NZ :NH3+ -102:sc= -0.558 (180deg=-1.67!) USER MOD Single : A 47 HIS :FLIP no HD1:sc= -0.332 F(o=-1.1,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.873 0.997 -1.806 1.00 0.58 N ATOM 181 CA SER A 13 4.478 -0.225 -2.415 1.00 0.58 C ATOM 182 C SER A 13 4.320 -0.184 -3.954 1.00 0.28 C ATOM 183 O SER A 13 3.436 0.476 -4.461 1.00 0.39 O ATOM 184 CB SER A 13 3.764 -1.459 -1.863 1.00 0.88 C ATOM 185 OG SER A 13 4.808 -2.244 -1.304 1.00 0.90 O ATOM 0 HA SER A 13 5.539 -0.266 -2.169 1.00 0.58 H new ATOM 0 HB2 SER A 13 3.023 -1.187 -1.111 1.00 0.88 H new ATOM 0 HB3 SER A 13 3.237 -1.999 -2.649 1.00 0.88 H new ATOM 0 HG SER A 13 4.432 -3.064 -0.922 1.00 0.90 H new ATOM 191 N PRO A 14 5.188 -0.892 -4.673 1.00 0.51 N ATOM 192 CA PRO A 14 5.110 -0.931 -6.144 1.00 0.33 C ATOM 193 C PRO A 14 3.807 -1.598 -6.603 1.00 0.31 C ATOM 194 O PRO A 14 3.128 -1.105 -7.482 1.00 0.53 O ATOM 195 CB PRO A 14 6.307 -1.778 -6.589 1.00 0.80 C ATOM 196 CG PRO A 14 6.960 -2.366 -5.304 1.00 1.33 C ATOM 197 CD PRO A 14 6.293 -1.682 -4.097 1.00 1.10 C ATOM 0 HA PRO A 14 5.126 0.072 -6.570 1.00 0.33 H new ATOM 0 HB2 PRO A 14 5.985 -2.577 -7.257 1.00 0.80 H new ATOM 0 HB3 PRO A 14 7.024 -1.170 -7.141 1.00 0.80 H new ATOM 0 HG2 PRO A 14 6.818 -3.446 -5.261 1.00 1.33 H new ATOM 0 HG3 PRO A 14 8.035 -2.186 -5.302 1.00 1.33 H new ATOM 0 HD2 PRO A 14 5.923 -2.416 -3.381 1.00 1.10 H new ATOM 0 HD3 PRO A 14 6.999 -1.045 -3.564 1.00 1.10 H new ATOM 205 N ALA A 15 3.490 -2.709 -5.992 1.00 0.60 N ATOM 206 CA ALA A 15 2.247 -3.437 -6.382 1.00 0.87 C ATOM 207 C ALA A 15 1.001 -2.670 -5.927 1.00 0.82 C ATOM 208 O ALA A 15 -0.107 -3.028 -6.274 1.00 1.14 O ATOM 209 CB ALA A 15 2.257 -4.820 -5.733 1.00 1.25 C ATOM 0 H ALA A 15 4.034 -3.141 -5.245 1.00 0.60 H new ATOM 0 HA ALA A 15 2.218 -3.529 -7.468 1.00 0.87 H new ATOM 0 HB1 ALA A 15 1.352 -5.360 -6.012 1.00 1.25 H new ATOM 0 HB2 ALA A 15 3.131 -5.376 -6.074 1.00 1.25 H new ATOM 0 HB3 ALA A 15 2.295 -4.713 -4.649 1.00 1.25 H new ATOM 215 N ILE A 16 1.205 -1.633 -5.160 1.00 0.47 N ATOM 216 CA ILE A 16 0.032 -0.838 -4.683 1.00 0.54 C ATOM 217 C ILE A 16 -0.931 -0.582 -5.847 1.00 0.70 C ATOM 218 O ILE A 16 -2.092 -0.288 -5.643 1.00 0.93 O ATOM 219 CB ILE A 16 0.522 0.496 -4.114 1.00 0.45 C ATOM 220 CG1 ILE A 16 -0.636 1.190 -3.392 1.00 0.69 C ATOM 221 CG2 ILE A 16 1.012 1.389 -5.256 1.00 0.45 C ATOM 222 CD1 ILE A 16 -0.149 2.529 -2.831 1.00 0.74 C ATOM 0 H ILE A 16 2.118 -1.304 -4.846 1.00 0.47 H new ATOM 0 HA ILE A 16 -0.491 -1.395 -3.906 1.00 0.54 H new ATOM 0 HB ILE A 16 1.339 0.317 -3.415 1.00 0.45 H new ATOM 0 HG12 ILE A 16 -1.466 1.351 -4.081 1.00 0.69 H new ATOM 0 HG13 ILE A 16 -1.009 0.558 -2.586 1.00 0.69 H new ATOM 0 HG21 ILE A 16 1.361 2.339 -4.851 1.00 0.45 H new ATOM 0 HG22 ILE A 16 1.831 0.895 -5.779 1.00 0.45 H new ATOM 0 HG23 ILE A 16 0.194 1.570 -5.953 1.00 0.45 H new ATOM 0 HD11 ILE A 16 -0.970 3.028 -2.316 1.00 0.74 H new ATOM 0 HD12 ILE A 16 0.667 2.355 -2.130 1.00 0.74 H new ATOM 0 HD13 ILE A 16 0.203 3.159 -3.648 1.00 0.74 H new ATOM 234 N ARG A 17 -0.423 -0.702 -7.043 1.00 0.62 N ATOM 235 CA ARG A 17 -1.290 -0.474 -8.236 1.00 0.75 C ATOM 236 C ARG A 17 -1.989 -1.779 -8.633 1.00 0.89 C ATOM 237 O ARG A 17 -3.171 -1.792 -8.913 1.00 1.02 O ATOM 238 CB ARG A 17 -0.422 0.011 -9.396 1.00 0.71 C ATOM 239 CG ARG A 17 -0.080 1.486 -9.185 1.00 0.82 C ATOM 240 CD ARG A 17 -1.028 2.345 -10.025 1.00 1.89 C ATOM 241 NE ARG A 17 -2.419 1.841 -9.852 1.00 3.10 N ATOM 242 CZ ARG A 17 -3.168 1.653 -10.905 1.00 3.99 C ATOM 243 NH1 ARG A 17 -3.652 2.692 -11.527 1.00 4.51 N ATOM 244 NH2 ARG A 17 -3.406 0.432 -11.299 1.00 4.70 N ATOM 0 H ARG A 17 0.546 -0.946 -7.246 1.00 0.62 H new ATOM 0 HA ARG A 17 -2.045 0.275 -7.997 1.00 0.75 H new ATOM 0 HB2 ARG A 17 0.491 -0.582 -9.455 1.00 0.71 H new ATOM 0 HB3 ARG A 17 -0.950 -0.121 -10.341 1.00 0.71 H new ATOM 0 HG2 ARG A 17 -0.172 1.746 -8.130 1.00 0.82 H new ATOM 0 HG3 ARG A 17 0.954 1.677 -9.472 1.00 0.82 H new ATOM 0 HD2 ARG A 17 -0.964 3.388 -9.716 1.00 1.89 H new ATOM 0 HD3 ARG A 17 -0.741 2.305 -11.076 1.00 1.89 H new ATOM 0 HE ARG A 17 -2.783 1.645 -8.920 1.00 3.10 H new ATOM 0 HH11 ARG A 17 -3.443 3.632 -11.189 1.00 4.51 H new ATOM 0 HH12 ARG A 17 -4.239 2.565 -12.351 1.00 4.51 H new ATOM 0 HH21 ARG A 17 -3.009 -0.356 -10.787 1.00 4.70 H new ATOM 0 HH22 ARG A 17 -3.989 0.265 -12.119 1.00 4.70 H new ATOM 258 N ARG A 18 -1.241 -2.849 -8.645 1.00 0.87 N ATOM 259 CA ARG A 18 -1.845 -4.160 -9.018 1.00 1.01 C ATOM 260 C ARG A 18 -2.326 -4.892 -7.761 1.00 0.74 C ATOM 261 O ARG A 18 -2.767 -6.022 -7.827 1.00 0.68 O ATOM 262 CB ARG A 18 -0.797 -5.013 -9.738 1.00 1.25 C ATOM 263 CG ARG A 18 -0.350 -4.300 -11.025 1.00 1.51 C ATOM 264 CD ARG A 18 0.914 -3.478 -10.747 1.00 2.03 C ATOM 265 NE ARG A 18 0.972 -2.343 -11.712 1.00 3.42 N ATOM 266 CZ ARG A 18 2.098 -1.708 -11.888 1.00 4.25 C ATOM 267 NH1 ARG A 18 2.683 -1.166 -10.854 1.00 5.23 N ATOM 268 NH2 ARG A 18 2.600 -1.634 -13.090 1.00 4.48 N ATOM 0 H ARG A 18 -0.248 -2.873 -8.415 1.00 0.87 H new ATOM 0 HA ARG A 18 -2.696 -3.989 -9.677 1.00 1.01 H new ATOM 0 HB2 ARG A 18 0.060 -5.181 -9.086 1.00 1.25 H new ATOM 0 HB3 ARG A 18 -1.212 -5.992 -9.978 1.00 1.25 H new ATOM 0 HG2 ARG A 18 -0.155 -5.032 -11.809 1.00 1.51 H new ATOM 0 HG3 ARG A 18 -1.146 -3.650 -11.387 1.00 1.51 H new ATOM 0 HD2 ARG A 18 0.903 -3.103 -9.724 1.00 2.03 H new ATOM 0 HD3 ARG A 18 1.801 -4.104 -10.847 1.00 2.03 H new ATOM 0 HE ARG A 18 0.138 -2.065 -12.230 1.00 3.42 H new ATOM 0 HH11 ARG A 18 2.259 -1.243 -9.930 1.00 5.23 H new ATOM 0 HH12 ARG A 18 3.564 -0.665 -10.971 1.00 5.23 H new ATOM 0 HH21 ARG A 18 2.113 -2.069 -13.874 1.00 4.48 H new ATOM 0 HH22 ARG A 18 3.479 -1.141 -13.246 1.00 4.48 H new ATOM 282 N LEU A 19 -2.230 -4.228 -6.640 1.00 0.61 N ATOM 283 CA LEU A 19 -2.680 -4.868 -5.369 1.00 0.41 C ATOM 284 C LEU A 19 -4.205 -5.015 -5.372 1.00 0.44 C ATOM 285 O LEU A 19 -4.749 -5.899 -4.740 1.00 0.64 O ATOM 286 CB LEU A 19 -2.255 -3.993 -4.191 1.00 0.39 C ATOM 287 CG LEU A 19 -2.417 -4.785 -2.893 1.00 0.43 C ATOM 288 CD1 LEU A 19 -1.089 -5.461 -2.545 1.00 0.54 C ATOM 289 CD2 LEU A 19 -2.805 -3.828 -1.764 1.00 0.49 C ATOM 0 H LEU A 19 -1.864 -3.280 -6.549 1.00 0.61 H new ATOM 0 HA LEU A 19 -2.227 -5.855 -5.279 1.00 0.41 H new ATOM 0 HB2 LEU A 19 -1.219 -3.678 -4.312 1.00 0.39 H new ATOM 0 HB3 LEU A 19 -2.862 -3.088 -4.157 1.00 0.39 H new ATOM 0 HG LEU A 19 -3.193 -5.541 -3.018 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -1.200 -6.027 -1.620 1.00 0.54 H new ATOM 0 HD12 LEU A 19 -0.802 -6.136 -3.351 1.00 0.54 H new ATOM 0 HD13 LEU A 19 -0.317 -4.702 -2.416 1.00 0.54 H new ATOM 0 HD21 LEU A 19 -2.922 -4.388 -0.836 1.00 0.49 H new ATOM 0 HD22 LEU A 19 -2.025 -3.077 -1.639 1.00 0.49 H new ATOM 0 HD23 LEU A 19 -3.746 -3.336 -2.011 1.00 0.49 H new ATOM 301 N LEU A 20 -4.860 -4.143 -6.089 1.00 0.41 N ATOM 302 CA LEU A 20 -6.348 -4.215 -6.152 1.00 0.55 C ATOM 303 C LEU A 20 -6.781 -5.215 -7.227 1.00 0.60 C ATOM 304 O LEU A 20 -7.841 -5.804 -7.142 1.00 0.67 O ATOM 305 CB LEU A 20 -6.900 -2.829 -6.489 1.00 0.79 C ATOM 306 CG LEU A 20 -6.659 -1.893 -5.303 1.00 0.73 C ATOM 307 CD1 LEU A 20 -6.380 -0.482 -5.825 1.00 0.73 C ATOM 308 CD2 LEU A 20 -7.909 -1.865 -4.421 1.00 0.91 C ATOM 0 H LEU A 20 -4.434 -3.390 -6.630 1.00 0.41 H new ATOM 0 HA LEU A 20 -6.736 -4.545 -5.188 1.00 0.55 H new ATOM 0 HB2 LEU A 20 -6.413 -2.437 -7.382 1.00 0.79 H new ATOM 0 HB3 LEU A 20 -7.966 -2.892 -6.708 1.00 0.79 H new ATOM 0 HG LEU A 20 -5.807 -2.247 -4.722 1.00 0.73 H new ATOM 0 HD11 LEU A 20 -6.207 0.190 -4.984 1.00 0.73 H new ATOM 0 HD12 LEU A 20 -5.497 -0.498 -6.463 1.00 0.73 H new ATOM 0 HD13 LEU A 20 -7.237 -0.131 -6.400 1.00 0.73 H new ATOM 0 HD21 LEU A 20 -7.742 -1.199 -3.574 1.00 0.91 H new ATOM 0 HD22 LEU A 20 -8.757 -1.506 -5.003 1.00 0.91 H new ATOM 0 HD23 LEU A 20 -8.119 -2.870 -4.056 1.00 0.91 H new ATOM 320 N ALA A 21 -5.951 -5.388 -8.219 1.00 0.60 N ATOM 321 CA ALA A 21 -6.297 -6.350 -9.305 1.00 0.68 C ATOM 322 C ALA A 21 -5.939 -7.777 -8.876 1.00 0.53 C ATOM 323 O ALA A 21 -6.673 -8.709 -9.142 1.00 0.91 O ATOM 324 CB ALA A 21 -5.514 -5.985 -10.565 1.00 0.82 C ATOM 0 H ALA A 21 -5.056 -4.910 -8.325 1.00 0.60 H new ATOM 0 HA ALA A 21 -7.367 -6.298 -9.506 1.00 0.68 H new ATOM 0 HB1 ALA A 21 -5.762 -6.685 -11.363 1.00 0.82 H new ATOM 0 HB2 ALA A 21 -5.775 -4.973 -10.875 1.00 0.82 H new ATOM 0 HB3 ALA A 21 -4.445 -6.036 -10.357 1.00 0.82 H new ATOM 330 N GLU A 22 -4.819 -7.916 -8.222 1.00 0.29 N ATOM 331 CA GLU A 22 -4.400 -9.274 -7.767 1.00 0.39 C ATOM 332 C GLU A 22 -5.502 -9.902 -6.908 1.00 0.34 C ATOM 333 O GLU A 22 -5.839 -11.058 -7.073 1.00 0.46 O ATOM 334 CB GLU A 22 -3.115 -9.156 -6.949 1.00 0.53 C ATOM 335 CG GLU A 22 -2.408 -10.512 -6.929 1.00 0.91 C ATOM 336 CD GLU A 22 -1.149 -10.412 -6.064 1.00 0.93 C ATOM 337 OE1 GLU A 22 -0.561 -9.344 -6.086 1.00 2.03 O ATOM 338 OE2 GLU A 22 -0.847 -11.410 -5.430 1.00 1.03 O ATOM 0 H GLU A 22 -4.180 -7.157 -7.984 1.00 0.29 H new ATOM 0 HA GLU A 22 -4.225 -9.908 -8.636 1.00 0.39 H new ATOM 0 HB2 GLU A 22 -2.462 -8.398 -7.382 1.00 0.53 H new ATOM 0 HB3 GLU A 22 -3.344 -8.837 -5.932 1.00 0.53 H new ATOM 0 HG2 GLU A 22 -3.075 -11.277 -6.533 1.00 0.91 H new ATOM 0 HG3 GLU A 22 -2.144 -10.813 -7.943 1.00 0.91 H new ATOM 345 N HIS A 23 -6.043 -9.125 -6.009 1.00 0.36 N ATOM 346 CA HIS A 23 -7.127 -9.661 -5.135 1.00 0.51 C ATOM 347 C HIS A 23 -8.493 -9.334 -5.745 1.00 0.51 C ATOM 348 O HIS A 23 -9.517 -9.748 -5.239 1.00 0.64 O ATOM 349 CB HIS A 23 -7.020 -9.022 -3.750 1.00 0.57 C ATOM 350 CG HIS A 23 -5.602 -9.223 -3.208 1.00 0.59 C ATOM 351 ND1 HIS A 23 -5.028 -10.331 -3.095 1.00 0.63 N ATOM 352 CD2 HIS A 23 -4.694 -8.290 -2.743 1.00 0.59 C ATOM 353 CE1 HIS A 23 -3.859 -10.198 -2.612 1.00 0.65 C ATOM 354 NE2 HIS A 23 -3.560 -8.926 -2.356 1.00 0.62 N ATOM 0 H HIS A 23 -5.785 -8.152 -5.842 1.00 0.36 H new ATOM 0 HA HIS A 23 -7.023 -10.743 -5.049 1.00 0.51 H new ATOM 0 HB2 HIS A 23 -7.252 -7.959 -3.809 1.00 0.57 H new ATOM 0 HB3 HIS A 23 -7.747 -9.470 -3.073 1.00 0.57 H new ATOM 0 HD2 HIS A 23 -4.861 -7.224 -2.695 1.00 0.59 H new ATOM 0 HE1 HIS A 23 -3.186 -11.023 -2.430 1.00 0.65 H new ATOM 0 HE2 HIS A 23 -2.702 -8.532 -1.970 1.00 0.62 H new ATOM 362 N ASN A 24 -8.474 -8.597 -6.822 1.00 0.40 N ATOM 363 CA ASN A 24 -9.760 -8.231 -7.484 1.00 0.47 C ATOM 364 C ASN A 24 -10.622 -7.392 -6.535 1.00 0.45 C ATOM 365 O ASN A 24 -11.825 -7.556 -6.479 1.00 0.13 O ATOM 366 CB ASN A 24 -10.508 -9.507 -7.864 1.00 0.67 C ATOM 367 CG ASN A 24 -11.468 -9.204 -9.015 1.00 1.00 C ATOM 368 OD1 ASN A 24 -12.666 -9.371 -8.899 1.00 2.08 O ATOM 369 ND2 ASN A 24 -10.986 -8.758 -10.143 1.00 1.03 N ATOM 0 H ASN A 24 -7.632 -8.235 -7.270 1.00 0.40 H new ATOM 0 HA ASN A 24 -9.551 -7.645 -8.379 1.00 0.47 H new ATOM 0 HB2 ASN A 24 -9.801 -10.283 -8.159 1.00 0.67 H new ATOM 0 HB3 ASN A 24 -11.060 -9.888 -7.005 1.00 0.67 H new ATOM 0 HD21 ASN A 24 -11.614 -8.552 -10.920 1.00 1.03 H new ATOM 0 HD22 ASN A 24 -9.981 -8.615 -10.247 1.00 1.03 H new ATOM 376 N LEU A 25 -9.984 -6.510 -5.813 1.00 0.85 N ATOM 377 CA LEU A 25 -10.741 -5.644 -4.859 1.00 0.93 C ATOM 378 C LEU A 25 -10.911 -4.237 -5.445 1.00 0.98 C ATOM 379 O LEU A 25 -9.980 -3.457 -5.472 1.00 1.32 O ATOM 380 CB LEU A 25 -9.966 -5.556 -3.543 1.00 1.03 C ATOM 381 CG LEU A 25 -9.935 -6.940 -2.876 1.00 1.23 C ATOM 382 CD1 LEU A 25 -9.028 -6.880 -1.645 1.00 1.17 C ATOM 383 CD2 LEU A 25 -11.351 -7.346 -2.438 1.00 1.37 C ATOM 0 H LEU A 25 -8.977 -6.351 -5.841 1.00 0.85 H new ATOM 0 HA LEU A 25 -11.726 -6.076 -4.684 1.00 0.93 H new ATOM 0 HB2 LEU A 25 -8.950 -5.207 -3.729 1.00 1.03 H new ATOM 0 HB3 LEU A 25 -10.436 -4.830 -2.879 1.00 1.03 H new ATOM 0 HG LEU A 25 -9.556 -7.674 -3.588 1.00 1.23 H new ATOM 0 HD11 LEU A 25 -9.000 -7.858 -1.165 1.00 1.17 H new ATOM 0 HD12 LEU A 25 -8.020 -6.596 -1.949 1.00 1.17 H new ATOM 0 HD13 LEU A 25 -9.416 -6.143 -0.943 1.00 1.17 H new ATOM 0 HD21 LEU A 25 -11.318 -8.328 -1.966 1.00 1.37 H new ATOM 0 HD22 LEU A 25 -11.736 -6.615 -1.727 1.00 1.37 H new ATOM 0 HD23 LEU A 25 -12.005 -7.383 -3.309 1.00 1.37 H new ATOM 395 N ASP A 26 -12.099 -3.946 -5.901 1.00 0.86 N ATOM 396 CA ASP A 26 -12.348 -2.596 -6.487 1.00 0.92 C ATOM 397 C ASP A 26 -12.199 -1.517 -5.410 1.00 0.85 C ATOM 398 O ASP A 26 -12.889 -1.534 -4.409 1.00 0.89 O ATOM 399 CB ASP A 26 -13.764 -2.554 -7.060 1.00 0.95 C ATOM 400 CG ASP A 26 -14.755 -3.024 -5.994 1.00 1.61 C ATOM 401 OD1 ASP A 26 -14.274 -3.435 -4.951 1.00 3.01 O ATOM 402 OD2 ASP A 26 -15.938 -2.947 -6.283 1.00 1.76 O ATOM 0 H ASP A 26 -12.901 -4.576 -5.894 1.00 0.86 H new ATOM 0 HA ASP A 26 -11.622 -2.407 -7.277 1.00 0.92 H new ATOM 0 HB2 ASP A 26 -14.009 -1.541 -7.380 1.00 0.95 H new ATOM 0 HB3 ASP A 26 -13.831 -3.192 -7.942 1.00 0.95 H new ATOM 407 N ALA A 27 -11.298 -0.599 -5.637 1.00 0.76 N ATOM 408 CA ALA A 27 -11.091 0.488 -4.635 1.00 0.69 C ATOM 409 C ALA A 27 -12.179 1.556 -4.779 1.00 0.74 C ATOM 410 O ALA A 27 -12.473 2.274 -3.844 1.00 0.59 O ATOM 411 CB ALA A 27 -9.719 1.122 -4.866 1.00 0.97 C ATOM 0 H ALA A 27 -10.702 -0.554 -6.463 1.00 0.76 H new ATOM 0 HA ALA A 27 -11.144 0.067 -3.631 1.00 0.69 H new ATOM 0 HB1 ALA A 27 -9.559 1.918 -4.138 1.00 0.97 H new ATOM 0 HB2 ALA A 27 -8.944 0.364 -4.752 1.00 0.97 H new ATOM 0 HB3 ALA A 27 -9.675 1.537 -5.873 1.00 0.97 H new ATOM 417 N SER A 28 -12.754 1.635 -5.946 1.00 1.04 N ATOM 418 CA SER A 28 -13.823 2.652 -6.168 1.00 1.26 C ATOM 419 C SER A 28 -14.855 2.593 -5.034 1.00 1.15 C ATOM 420 O SER A 28 -15.656 3.493 -4.875 1.00 1.30 O ATOM 421 CB SER A 28 -14.515 2.370 -7.500 1.00 1.51 C ATOM 422 OG SER A 28 -14.225 1.004 -7.760 1.00 2.16 O ATOM 0 H SER A 28 -12.534 1.046 -6.750 1.00 1.04 H new ATOM 0 HA SER A 28 -13.374 3.645 -6.185 1.00 1.26 H new ATOM 0 HB2 SER A 28 -15.589 2.544 -7.436 1.00 1.51 H new ATOM 0 HB3 SER A 28 -14.134 3.016 -8.291 1.00 1.51 H new ATOM 0 HG SER A 28 -14.639 0.737 -8.607 1.00 2.16 H new ATOM 428 N ALA A 29 -14.810 1.533 -4.271 1.00 0.99 N ATOM 429 CA ALA A 29 -15.781 1.397 -3.144 1.00 0.95 C ATOM 430 C ALA A 29 -15.121 1.817 -1.824 1.00 0.76 C ATOM 431 O ALA A 29 -15.705 2.537 -1.038 1.00 1.15 O ATOM 432 CB ALA A 29 -16.232 -0.059 -3.044 1.00 0.87 C ATOM 0 H ALA A 29 -14.150 0.762 -4.377 1.00 0.99 H new ATOM 0 HA ALA A 29 -16.640 2.041 -3.331 1.00 0.95 H new ATOM 0 HB1 ALA A 29 -16.941 -0.165 -2.223 1.00 0.87 H new ATOM 0 HB2 ALA A 29 -16.710 -0.357 -3.977 1.00 0.87 H new ATOM 0 HB3 ALA A 29 -15.367 -0.696 -2.860 1.00 0.87 H new ATOM 438 N ILE A 30 -13.919 1.356 -1.611 1.00 0.35 N ATOM 439 CA ILE A 30 -13.207 1.716 -0.348 1.00 0.18 C ATOM 440 C ILE A 30 -13.075 3.240 -0.234 1.00 0.17 C ATOM 441 O ILE A 30 -13.035 3.937 -1.229 1.00 0.04 O ATOM 442 CB ILE A 30 -11.806 1.086 -0.363 1.00 0.22 C ATOM 443 CG1 ILE A 30 -11.921 -0.421 -0.672 1.00 0.24 C ATOM 444 CG2 ILE A 30 -11.124 1.296 1.002 1.00 0.31 C ATOM 445 CD1 ILE A 30 -12.905 -1.088 0.298 1.00 0.23 C ATOM 0 H ILE A 30 -13.402 0.751 -2.249 1.00 0.35 H new ATOM 0 HA ILE A 30 -13.776 1.343 0.504 1.00 0.18 H new ATOM 0 HB ILE A 30 -11.203 1.564 -1.135 1.00 0.22 H new ATOM 0 HG12 ILE A 30 -12.258 -0.564 -1.699 1.00 0.24 H new ATOM 0 HG13 ILE A 30 -10.942 -0.892 -0.589 1.00 0.24 H new ATOM 0 HG21 ILE A 30 -10.131 0.847 0.985 1.00 0.31 H new ATOM 0 HG22 ILE A 30 -11.036 2.363 1.205 1.00 0.31 H new ATOM 0 HG23 ILE A 30 -11.721 0.826 1.783 1.00 0.31 H new ATOM 0 HD11 ILE A 30 -12.977 -2.151 0.069 1.00 0.23 H new ATOM 0 HD12 ILE A 30 -12.551 -0.960 1.321 1.00 0.23 H new ATOM 0 HD13 ILE A 30 -13.887 -0.627 0.194 1.00 0.23 H new ATOM 457 N LYS A 31 -13.009 3.721 0.977 1.00 0.35 N ATOM 458 CA LYS A 31 -12.877 5.195 1.175 1.00 0.41 C ATOM 459 C LYS A 31 -11.403 5.569 1.369 1.00 0.49 C ATOM 460 O LYS A 31 -10.723 5.007 2.205 1.00 0.68 O ATOM 461 CB LYS A 31 -13.677 5.610 2.409 1.00 0.48 C ATOM 462 CG LYS A 31 -14.793 6.568 1.985 1.00 0.79 C ATOM 463 CD LYS A 31 -15.544 7.049 3.230 1.00 0.89 C ATOM 464 CE LYS A 31 -16.933 7.538 2.817 1.00 1.64 C ATOM 465 NZ LYS A 31 -16.864 8.268 1.519 1.00 2.51 N ATOM 0 H LYS A 31 -13.040 3.165 1.831 1.00 0.35 H new ATOM 0 HA LYS A 31 -13.260 5.712 0.296 1.00 0.41 H new ATOM 0 HB2 LYS A 31 -14.101 4.731 2.895 1.00 0.48 H new ATOM 0 HB3 LYS A 31 -13.023 6.092 3.136 1.00 0.48 H new ATOM 0 HG2 LYS A 31 -14.374 7.418 1.447 1.00 0.79 H new ATOM 0 HG3 LYS A 31 -15.479 6.067 1.303 1.00 0.79 H new ATOM 0 HD2 LYS A 31 -15.630 6.239 3.954 1.00 0.89 H new ATOM 0 HD3 LYS A 31 -14.991 7.853 3.716 1.00 0.89 H new ATOM 0 HE2 LYS A 31 -17.612 6.690 2.729 1.00 1.64 H new ATOM 0 HE3 LYS A 31 -17.339 8.193 3.588 1.00 1.64 H new ATOM 0 HZ1 LYS A 31 -17.687 8.897 1.430 1.00 2.51 H new ATOM 0 HZ2 LYS A 31 -15.991 8.833 1.484 1.00 2.51 H new ATOM 0 HZ3 LYS A 31 -16.865 7.584 0.736 1.00 2.51 H new ATOM 479 N GLY A 32 -10.942 6.510 0.590 1.00 0.36 N ATOM 480 CA GLY A 32 -9.517 6.930 0.713 1.00 0.43 C ATOM 481 C GLY A 32 -9.385 8.102 1.688 1.00 0.63 C ATOM 482 O GLY A 32 -10.344 8.797 1.962 1.00 1.22 O ATOM 0 H GLY A 32 -11.485 7.002 -0.120 1.00 0.36 H new ATOM 0 HA2 GLY A 32 -8.913 6.091 1.060 1.00 0.43 H new ATOM 0 HA3 GLY A 32 -9.131 7.218 -0.265 1.00 0.43 H new ATOM 486 N THR A 33 -8.192 8.293 2.192 1.00 1.02 N ATOM 487 CA THR A 33 -7.966 9.414 3.153 1.00 1.14 C ATOM 488 C THR A 33 -6.641 10.116 2.841 1.00 1.11 C ATOM 489 O THR A 33 -6.622 11.173 2.241 1.00 1.55 O ATOM 490 CB THR A 33 -7.920 8.851 4.577 1.00 1.58 C ATOM 491 OG1 THR A 33 -7.169 7.647 4.465 1.00 1.66 O ATOM 492 CG2 THR A 33 -9.303 8.419 5.062 1.00 1.66 C ATOM 0 H THR A 33 -7.371 7.726 1.982 1.00 1.02 H new ATOM 0 HA THR A 33 -8.779 10.135 3.063 1.00 1.14 H new ATOM 0 HB THR A 33 -7.518 9.601 5.258 1.00 1.58 H new ATOM 0 HG1 THR A 33 -7.094 7.225 5.346 1.00 1.66 H new ATOM 0 HG21 THR A 33 -9.227 8.026 6.076 1.00 1.66 H new ATOM 0 HG22 THR A 33 -9.975 9.277 5.055 1.00 1.66 H new ATOM 0 HG23 THR A 33 -9.695 7.646 4.401 1.00 1.66 H new ATOM 500 N GLY A 34 -5.559 9.513 3.253 1.00 1.55 N ATOM 501 CA GLY A 34 -4.230 10.133 2.990 1.00 1.43 C ATOM 502 C GLY A 34 -4.270 11.629 3.301 1.00 1.48 C ATOM 503 O GLY A 34 -5.115 12.090 4.043 1.00 1.95 O ATOM 0 H GLY A 34 -5.537 8.626 3.756 1.00 1.55 H new ATOM 0 HA2 GLY A 34 -3.468 9.648 3.600 1.00 1.43 H new ATOM 0 HA3 GLY A 34 -3.949 9.979 1.948 1.00 1.43 H new ATOM 507 N VAL A 35 -3.353 12.357 2.727 1.00 1.13 N ATOM 508 CA VAL A 35 -3.323 13.828 2.974 1.00 1.14 C ATOM 509 C VAL A 35 -4.738 14.407 2.881 1.00 1.60 C ATOM 510 O VAL A 35 -5.071 15.355 3.565 1.00 2.82 O ATOM 511 CB VAL A 35 -2.430 14.490 1.926 1.00 0.81 C ATOM 512 CG1 VAL A 35 -2.609 16.008 1.997 1.00 0.74 C ATOM 513 CG2 VAL A 35 -0.969 14.141 2.219 1.00 1.86 C ATOM 0 H VAL A 35 -2.628 12.002 2.103 1.00 1.13 H new ATOM 0 HA VAL A 35 -2.930 14.019 3.972 1.00 1.14 H new ATOM 0 HB VAL A 35 -2.702 14.134 0.932 1.00 0.81 H new ATOM 0 HG11 VAL A 35 -1.973 16.485 1.251 1.00 0.74 H new ATOM 0 HG12 VAL A 35 -3.651 16.261 1.801 1.00 0.74 H new ATOM 0 HG13 VAL A 35 -2.330 16.361 2.990 1.00 0.74 H new ATOM 0 HG21 VAL A 35 -0.326 14.611 1.474 1.00 1.86 H new ATOM 0 HG22 VAL A 35 -0.700 14.504 3.211 1.00 1.86 H new ATOM 0 HG23 VAL A 35 -0.839 13.060 2.181 1.00 1.86 H new ATOM 523 N GLY A 36 -5.543 13.821 2.037 1.00 1.27 N ATOM 524 CA GLY A 36 -6.937 14.322 1.885 1.00 2.17 C ATOM 525 C GLY A 36 -7.449 14.062 0.466 1.00 1.26 C ATOM 526 O GLY A 36 -7.713 14.987 -0.277 1.00 1.58 O ATOM 0 H GLY A 36 -5.298 13.023 1.451 1.00 1.27 H new ATOM 0 HA2 GLY A 36 -7.587 13.830 2.608 1.00 2.17 H new ATOM 0 HA3 GLY A 36 -6.971 15.390 2.100 1.00 2.17 H new ATOM 530 N GLY A 37 -7.574 12.803 0.123 1.00 0.51 N ATOM 531 CA GLY A 37 -8.065 12.449 -1.245 1.00 0.65 C ATOM 532 C GLY A 37 -7.152 11.401 -1.881 1.00 0.73 C ATOM 533 O GLY A 37 -7.478 10.827 -2.901 1.00 0.90 O ATOM 0 H GLY A 37 -7.359 12.010 0.727 1.00 0.51 H new ATOM 0 HA2 GLY A 37 -9.084 12.066 -1.185 1.00 0.65 H new ATOM 0 HA3 GLY A 37 -8.096 13.342 -1.870 1.00 0.65 H new ATOM 537 N ARG A 38 -6.025 11.173 -1.267 1.00 0.74 N ATOM 538 CA ARG A 38 -5.075 10.165 -1.824 1.00 0.94 C ATOM 539 C ARG A 38 -5.433 8.763 -1.318 1.00 0.72 C ATOM 540 O ARG A 38 -5.537 8.538 -0.129 1.00 0.64 O ATOM 541 CB ARG A 38 -3.652 10.521 -1.381 1.00 1.14 C ATOM 542 CG ARG A 38 -2.637 9.748 -2.240 1.00 1.71 C ATOM 543 CD ARG A 38 -2.651 10.283 -3.681 1.00 1.21 C ATOM 544 NE ARG A 38 -1.252 10.561 -4.106 1.00 1.70 N ATOM 545 CZ ARG A 38 -0.988 11.668 -4.741 1.00 1.86 C ATOM 546 NH1 ARG A 38 -1.898 12.177 -5.526 1.00 2.21 N ATOM 547 NH2 ARG A 38 0.176 12.229 -4.570 1.00 2.61 N ATOM 0 H ARG A 38 -5.720 11.636 -0.411 1.00 0.74 H new ATOM 0 HA ARG A 38 -5.139 10.173 -2.912 1.00 0.94 H new ATOM 0 HB2 ARG A 38 -3.487 11.594 -1.481 1.00 1.14 H new ATOM 0 HB3 ARG A 38 -3.515 10.274 -0.328 1.00 1.14 H new ATOM 0 HG2 ARG A 38 -1.638 9.849 -1.816 1.00 1.71 H new ATOM 0 HG3 ARG A 38 -2.879 8.685 -2.236 1.00 1.71 H new ATOM 0 HD2 ARG A 38 -3.110 9.554 -4.349 1.00 1.21 H new ATOM 0 HD3 ARG A 38 -3.250 11.191 -3.740 1.00 1.21 H new ATOM 0 HE ARG A 38 -0.509 9.893 -3.903 1.00 1.70 H new ATOM 0 HH11 ARG A 38 -2.798 11.709 -5.634 1.00 2.21 H new ATOM 0 HH12 ARG A 38 -1.709 13.043 -6.031 1.00 2.21 H new ATOM 0 HH21 ARG A 38 0.862 11.801 -3.948 1.00 2.61 H new ATOM 0 HH22 ARG A 38 0.401 13.096 -5.058 1.00 2.61 H new ATOM 561 N LEU A 39 -5.613 7.852 -2.236 1.00 0.65 N ATOM 562 CA LEU A 39 -5.963 6.460 -1.830 1.00 0.48 C ATOM 563 C LEU A 39 -4.694 5.697 -1.433 1.00 0.33 C ATOM 564 O LEU A 39 -3.885 5.356 -2.273 1.00 0.41 O ATOM 565 CB LEU A 39 -6.653 5.758 -3.007 1.00 0.59 C ATOM 566 CG LEU A 39 -6.783 4.252 -2.722 1.00 0.65 C ATOM 567 CD1 LEU A 39 -7.395 4.040 -1.335 1.00 0.75 C ATOM 568 CD2 LEU A 39 -7.704 3.625 -3.771 1.00 0.85 C ATOM 0 H LEU A 39 -5.534 8.009 -3.241 1.00 0.65 H new ATOM 0 HA LEU A 39 -6.636 6.484 -0.973 1.00 0.48 H new ATOM 0 HB2 LEU A 39 -7.640 6.191 -3.171 1.00 0.59 H new ATOM 0 HB3 LEU A 39 -6.080 5.915 -3.921 1.00 0.59 H new ATOM 0 HG LEU A 39 -5.797 3.789 -2.760 1.00 0.65 H new ATOM 0 HD11 LEU A 39 -7.486 2.972 -1.137 1.00 0.75 H new ATOM 0 HD12 LEU A 39 -6.754 4.496 -0.581 1.00 0.75 H new ATOM 0 HD13 LEU A 39 -8.382 4.501 -1.299 1.00 0.75 H new ATOM 0 HD21 LEU A 39 -7.802 2.557 -3.577 1.00 0.85 H new ATOM 0 HD22 LEU A 39 -8.686 4.095 -3.720 1.00 0.85 H new ATOM 0 HD23 LEU A 39 -7.280 3.776 -4.764 1.00 0.85 H new ATOM 580 N THR A 40 -4.550 5.445 -0.161 1.00 0.39 N ATOM 581 CA THR A 40 -3.340 4.710 0.309 1.00 0.29 C ATOM 582 C THR A 40 -3.649 3.216 0.452 1.00 0.23 C ATOM 583 O THR A 40 -4.744 2.775 0.167 1.00 0.26 O ATOM 584 CB THR A 40 -2.909 5.275 1.665 1.00 0.42 C ATOM 585 OG1 THR A 40 -3.952 4.902 2.562 1.00 0.31 O ATOM 586 CG2 THR A 40 -2.906 6.800 1.661 1.00 0.61 C ATOM 0 H THR A 40 -5.211 5.713 0.568 1.00 0.39 H new ATOM 0 HA THR A 40 -2.538 4.834 -0.419 1.00 0.29 H new ATOM 0 HB THR A 40 -1.914 4.912 1.920 1.00 0.42 H new ATOM 0 HG1 THR A 40 -3.744 5.231 3.461 1.00 0.31 H new ATOM 0 HG21 THR A 40 -2.595 7.166 2.640 1.00 0.61 H new ATOM 0 HG22 THR A 40 -2.212 7.160 0.902 1.00 0.61 H new ATOM 0 HG23 THR A 40 -3.909 7.165 1.439 1.00 0.61 H new ATOM 594 N ARG A 41 -2.674 2.470 0.893 1.00 0.53 N ATOM 595 CA ARG A 41 -2.889 1.004 1.062 1.00 0.64 C ATOM 596 C ARG A 41 -3.378 0.702 2.482 1.00 0.56 C ATOM 597 O ARG A 41 -3.924 -0.352 2.744 1.00 0.53 O ATOM 598 CB ARG A 41 -1.571 0.274 0.809 1.00 1.02 C ATOM 599 CG ARG A 41 -1.836 -1.232 0.735 1.00 1.18 C ATOM 600 CD ARG A 41 -0.532 -1.954 0.393 1.00 1.79 C ATOM 601 NE ARG A 41 -0.575 -3.330 0.962 1.00 2.09 N ATOM 602 CZ ARG A 41 0.365 -3.714 1.783 1.00 1.76 C ATOM 603 NH1 ARG A 41 0.208 -3.509 3.062 1.00 1.20 N ATOM 604 NH2 ARG A 41 1.430 -4.290 1.297 1.00 2.49 N ATOM 0 H ARG A 41 -1.744 2.808 1.142 1.00 0.53 H new ATOM 0 HA ARG A 41 -3.643 0.666 0.351 1.00 0.64 H new ATOM 0 HB2 ARG A 41 -1.121 0.622 -0.121 1.00 1.02 H new ATOM 0 HB3 ARG A 41 -0.862 0.492 1.607 1.00 1.02 H new ATOM 0 HG2 ARG A 41 -2.227 -1.592 1.687 1.00 1.18 H new ATOM 0 HG3 ARG A 41 -2.592 -1.444 -0.021 1.00 1.18 H new ATOM 0 HD2 ARG A 41 -0.398 -1.998 -0.688 1.00 1.79 H new ATOM 0 HD3 ARG A 41 0.319 -1.406 0.797 1.00 1.79 H new ATOM 0 HE ARG A 41 -1.332 -3.967 0.713 1.00 2.09 H new ATOM 0 HH11 ARG A 41 -0.639 -3.055 3.406 1.00 1.20 H new ATOM 0 HH12 ARG A 41 0.932 -3.802 3.718 1.00 1.20 H new ATOM 0 HH21 ARG A 41 1.518 -4.434 0.291 1.00 2.49 H new ATOM 0 HH22 ARG A 41 2.175 -4.597 1.923 1.00 2.49 H new ATOM 618 N GLU A 42 -3.169 1.635 3.370 1.00 0.61 N ATOM 619 CA GLU A 42 -3.616 1.420 4.778 1.00 0.68 C ATOM 620 C GLU A 42 -5.135 1.588 4.879 1.00 0.53 C ATOM 621 O GLU A 42 -5.702 1.503 5.952 1.00 0.64 O ATOM 622 CB GLU A 42 -2.927 2.442 5.683 1.00 0.91 C ATOM 623 CG GLU A 42 -1.413 2.328 5.505 1.00 1.85 C ATOM 624 CD GLU A 42 -0.712 3.085 6.636 1.00 1.90 C ATOM 625 OE1 GLU A 42 -0.885 4.292 6.668 1.00 2.14 O ATOM 626 OE2 GLU A 42 -0.044 2.413 7.404 1.00 2.35 O ATOM 0 H GLU A 42 -2.713 2.529 3.186 1.00 0.61 H new ATOM 0 HA GLU A 42 -3.351 0.410 5.091 1.00 0.68 H new ATOM 0 HB2 GLU A 42 -3.260 3.450 5.434 1.00 0.91 H new ATOM 0 HB3 GLU A 42 -3.198 2.265 6.724 1.00 0.91 H new ATOM 0 HG2 GLU A 42 -1.112 1.280 5.512 1.00 1.85 H new ATOM 0 HG3 GLU A 42 -1.117 2.738 4.539 1.00 1.85 H new ATOM 633 N ASP A 43 -5.762 1.822 3.759 1.00 0.36 N ATOM 634 CA ASP A 43 -7.244 1.995 3.770 1.00 0.36 C ATOM 635 C ASP A 43 -7.933 0.654 3.498 1.00 0.46 C ATOM 636 O ASP A 43 -8.888 0.299 4.158 1.00 0.77 O ATOM 637 CB ASP A 43 -7.636 2.997 2.686 1.00 0.26 C ATOM 638 CG ASP A 43 -7.588 4.413 3.265 1.00 0.20 C ATOM 639 OD1 ASP A 43 -6.481 4.855 3.522 1.00 1.45 O ATOM 640 OD2 ASP A 43 -8.662 4.971 3.416 1.00 1.21 O ATOM 0 H ASP A 43 -5.318 1.901 2.844 1.00 0.36 H new ATOM 0 HA ASP A 43 -7.557 2.361 4.748 1.00 0.36 H new ATOM 0 HB2 ASP A 43 -6.957 2.916 1.837 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -8.637 2.777 2.316 1.00 0.26 H new ATOM 645 N VAL A 44 -7.428 -0.061 2.531 1.00 0.40 N ATOM 646 CA VAL A 44 -8.038 -1.382 2.200 1.00 0.73 C ATOM 647 C VAL A 44 -7.744 -2.392 3.314 1.00 0.92 C ATOM 648 O VAL A 44 -8.306 -3.469 3.345 1.00 0.97 O ATOM 649 CB VAL A 44 -7.446 -1.885 0.883 1.00 0.91 C ATOM 650 CG1 VAL A 44 -8.184 -3.153 0.445 1.00 1.24 C ATOM 651 CG2 VAL A 44 -7.619 -0.807 -0.189 1.00 0.82 C ATOM 0 H VAL A 44 -6.627 0.208 1.960 1.00 0.40 H new ATOM 0 HA VAL A 44 -9.118 -1.270 2.104 1.00 0.73 H new ATOM 0 HB VAL A 44 -6.387 -2.106 1.018 1.00 0.91 H new ATOM 0 HG11 VAL A 44 -7.763 -3.513 -0.494 1.00 1.24 H new ATOM 0 HG12 VAL A 44 -8.073 -3.921 1.210 1.00 1.24 H new ATOM 0 HG13 VAL A 44 -9.242 -2.929 0.306 1.00 1.24 H new ATOM 0 HG21 VAL A 44 -7.199 -1.160 -1.131 1.00 0.82 H new ATOM 0 HG22 VAL A 44 -8.680 -0.593 -0.322 1.00 0.82 H new ATOM 0 HG23 VAL A 44 -7.102 0.101 0.121 1.00 0.82 H new ATOM 661 N GLU A 45 -6.869 -2.020 4.208 1.00 1.05 N ATOM 662 CA GLU A 45 -6.523 -2.945 5.328 1.00 1.28 C ATOM 663 C GLU A 45 -7.798 -3.539 5.937 1.00 1.06 C ATOM 664 O GLU A 45 -7.882 -4.729 6.168 1.00 0.98 O ATOM 665 CB GLU A 45 -5.763 -2.165 6.401 1.00 1.77 C ATOM 666 CG GLU A 45 -5.082 -3.153 7.351 1.00 2.02 C ATOM 667 CD GLU A 45 -5.211 -2.642 8.788 1.00 3.11 C ATOM 668 OE1 GLU A 45 -5.059 -1.443 8.953 1.00 3.56 O ATOM 669 OE2 GLU A 45 -5.454 -3.481 9.640 1.00 3.70 O ATOM 0 H GLU A 45 -6.382 -1.124 4.213 1.00 1.05 H new ATOM 0 HA GLU A 45 -5.904 -3.757 4.946 1.00 1.28 H new ATOM 0 HB2 GLU A 45 -5.020 -1.515 5.938 1.00 1.77 H new ATOM 0 HB3 GLU A 45 -6.448 -1.522 6.954 1.00 1.77 H new ATOM 0 HG2 GLU A 45 -5.541 -4.138 7.260 1.00 2.02 H new ATOM 0 HG3 GLU A 45 -4.031 -3.265 7.085 1.00 2.02 H new ATOM 676 N LYS A 46 -8.764 -2.698 6.184 1.00 1.13 N ATOM 677 CA LYS A 46 -10.038 -3.198 6.780 1.00 1.20 C ATOM 678 C LYS A 46 -10.897 -3.874 5.705 1.00 0.92 C ATOM 679 O LYS A 46 -12.090 -3.656 5.632 1.00 1.26 O ATOM 680 CB LYS A 46 -10.806 -2.021 7.377 1.00 1.54 C ATOM 681 CG LYS A 46 -11.927 -2.555 8.272 1.00 2.95 C ATOM 682 CD LYS A 46 -13.208 -1.766 7.996 1.00 4.00 C ATOM 683 CE LYS A 46 -12.945 -0.278 8.239 1.00 3.62 C ATOM 684 NZ LYS A 46 -12.838 0.452 6.943 1.00 4.59 N ATOM 0 H LYS A 46 -8.729 -1.695 6.002 1.00 1.13 H new ATOM 0 HA LYS A 46 -9.808 -3.927 7.557 1.00 1.20 H new ATOM 0 HB2 LYS A 46 -10.133 -1.388 7.955 1.00 1.54 H new ATOM 0 HB3 LYS A 46 -11.222 -1.402 6.582 1.00 1.54 H new ATOM 0 HG2 LYS A 46 -12.090 -3.615 8.078 1.00 2.95 H new ATOM 0 HG3 LYS A 46 -11.647 -2.462 9.321 1.00 2.95 H new ATOM 0 HD2 LYS A 46 -13.534 -1.927 6.968 1.00 4.00 H new ATOM 0 HD3 LYS A 46 -14.012 -2.116 8.644 1.00 4.00 H new ATOM 0 HE2 LYS A 46 -13.751 0.147 8.837 1.00 3.62 H new ATOM 0 HE3 LYS A 46 -12.025 -0.154 8.810 1.00 3.62 H new ATOM 0 HZ1 LYS A 46 -11.837 0.632 6.727 1.00 4.59 H new ATOM 0 HZ2 LYS A 46 -13.258 -0.123 6.185 1.00 4.59 H new ATOM 0 HZ3 LYS A 46 -13.345 1.357 7.012 1.00 4.59 H new ATOM 698 N HIS A 47 -10.269 -4.681 4.893 1.00 0.96 N ATOM 699 CA HIS A 47 -11.037 -5.378 3.819 1.00 0.96 C ATOM 700 C HIS A 47 -10.461 -6.779 3.583 1.00 0.95 C ATOM 701 O HIS A 47 -11.189 -7.721 3.342 1.00 1.15 O ATOM 702 CB HIS A 47 -10.944 -4.565 2.529 1.00 0.95 C ATOM 703 CG HIS A 47 -12.217 -4.776 1.706 1.00 0.95 C ATOM 704 ND1 HIS A 47 -12.380 -5.357 0.463 1.00 1.05 N flip ATOM 705 CD2 HIS A 47 -13.368 -4.431 2.063 1.00 0.93 C flip ATOM 706 CE1 HIS A 47 -13.692 -5.326 0.123 1.00 1.06 C flip ATOM 707 NE2 HIS A 47 -14.234 -4.730 1.182 1.00 1.02 N flip ATOM 0 H HIS A 47 -9.270 -4.887 4.924 1.00 0.96 H new ATOM 0 HA HIS A 47 -12.079 -5.471 4.125 1.00 0.96 H new ATOM 0 HB2 HIS A 47 -10.818 -3.507 2.760 1.00 0.95 H new ATOM 0 HB3 HIS A 47 -10.070 -4.872 1.954 1.00 0.95 H new ATOM 0 HD2 HIS A 47 -13.595 -3.942 2.999 1.00 0.93 H new ATOM 0 HE1 HIS A 47 -14.172 -5.690 -0.773 1.00 1.06 H new ATOM 0 HE2 HIS A 47 -15.231 -4.535 1.276 1.00 1.02 H new ATOM 715 N LEU A 48 -9.162 -6.884 3.658 1.00 0.80 N ATOM 716 CA LEU A 48 -8.521 -8.215 3.441 1.00 0.91 C ATOM 717 C LEU A 48 -8.940 -9.191 4.545 1.00 0.91 C ATOM 718 O LEU A 48 -9.053 -10.379 4.317 1.00 1.60 O ATOM 719 CB LEU A 48 -7.003 -8.046 3.459 1.00 0.99 C ATOM 720 CG LEU A 48 -6.512 -7.760 2.039 1.00 1.21 C ATOM 721 CD1 LEU A 48 -5.178 -7.014 2.109 1.00 1.26 C ATOM 722 CD2 LEU A 48 -6.309 -9.084 1.298 1.00 1.67 C ATOM 0 H LEU A 48 -8.522 -6.116 3.858 1.00 0.80 H new ATOM 0 HA LEU A 48 -8.840 -8.615 2.479 1.00 0.91 H new ATOM 0 HB2 LEU A 48 -6.724 -7.229 4.125 1.00 0.99 H new ATOM 0 HB3 LEU A 48 -6.529 -8.948 3.846 1.00 0.99 H new ATOM 0 HG LEU A 48 -7.248 -7.153 1.512 1.00 1.21 H new ATOM 0 HD11 LEU A 48 -4.823 -6.807 1.099 1.00 1.26 H new ATOM 0 HD12 LEU A 48 -5.314 -6.075 2.645 1.00 1.26 H new ATOM 0 HD13 LEU A 48 -4.445 -7.628 2.633 1.00 1.26 H new ATOM 0 HD21 LEU A 48 -5.959 -8.884 0.285 1.00 1.67 H new ATOM 0 HD22 LEU A 48 -5.569 -9.686 1.825 1.00 1.67 H new ATOM 0 HD23 LEU A 48 -7.254 -9.626 1.255 1.00 1.67 H new