USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -0.827 X(o=-0.83,f=-0.63) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) 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 17:sc= 0.213 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.261 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.713 X(o=-0.71,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.163 1.254 -1.970 1.00 0.83 N ATOM 181 CA SER A 13 5.959 0.203 -2.677 1.00 1.04 C ATOM 182 C SER A 13 5.441 0.041 -4.133 1.00 0.90 C ATOM 183 O SER A 13 4.269 0.239 -4.389 1.00 0.77 O ATOM 184 CB SER A 13 5.801 -1.125 -1.933 1.00 1.28 C ATOM 185 OG SER A 13 4.924 -1.882 -2.754 1.00 0.95 O ATOM 0 HA SER A 13 7.009 0.495 -2.701 1.00 1.04 H new ATOM 0 HB2 SER A 13 6.760 -1.627 -1.806 1.00 1.28 H new ATOM 0 HB3 SER A 13 5.385 -0.976 -0.937 1.00 1.28 H new ATOM 0 HG SER A 13 4.769 -2.759 -2.345 1.00 0.95 H new ATOM 191 N PRO A 14 6.323 -0.322 -5.067 1.00 0.93 N ATOM 192 CA PRO A 14 5.917 -0.509 -6.472 1.00 0.83 C ATOM 193 C PRO A 14 4.886 -1.640 -6.606 1.00 0.83 C ATOM 194 O PRO A 14 3.977 -1.563 -7.406 1.00 0.57 O ATOM 195 CB PRO A 14 7.202 -0.887 -7.217 1.00 0.94 C ATOM 196 CG PRO A 14 8.328 -1.045 -6.153 1.00 1.08 C ATOM 197 CD PRO A 14 7.759 -0.558 -4.810 1.00 1.09 C ATOM 0 HA PRO A 14 5.451 0.392 -6.872 1.00 0.83 H new ATOM 0 HB2 PRO A 14 7.065 -1.815 -7.772 1.00 0.94 H new ATOM 0 HB3 PRO A 14 7.465 -0.118 -7.943 1.00 0.94 H new ATOM 0 HG2 PRO A 14 8.646 -2.085 -6.081 1.00 1.08 H new ATOM 0 HG3 PRO A 14 9.206 -0.462 -6.433 1.00 1.08 H new ATOM 0 HD2 PRO A 14 7.903 -1.303 -4.027 1.00 1.09 H new ATOM 0 HD3 PRO A 14 8.256 0.354 -4.478 1.00 1.09 H new ATOM 205 N ALA A 15 5.054 -2.666 -5.815 1.00 1.14 N ATOM 206 CA ALA A 15 4.107 -3.821 -5.895 1.00 1.23 C ATOM 207 C ALA A 15 2.752 -3.457 -5.277 1.00 1.26 C ATOM 208 O ALA A 15 1.945 -4.323 -5.002 1.00 1.61 O ATOM 209 CB ALA A 15 4.706 -5.010 -5.145 1.00 1.52 C ATOM 0 H ALA A 15 5.798 -2.756 -5.123 1.00 1.14 H new ATOM 0 HA ALA A 15 3.951 -4.077 -6.943 1.00 1.23 H new ATOM 0 HB1 ALA A 15 4.021 -5.856 -5.199 1.00 1.52 H new ATOM 0 HB2 ALA A 15 5.658 -5.284 -5.599 1.00 1.52 H new ATOM 0 HB3 ALA A 15 4.866 -4.739 -4.102 1.00 1.52 H new ATOM 215 N ILE A 16 2.530 -2.190 -5.072 1.00 1.03 N ATOM 216 CA ILE A 16 1.227 -1.768 -4.477 1.00 1.04 C ATOM 217 C ILE A 16 0.138 -1.727 -5.558 1.00 0.92 C ATOM 218 O ILE A 16 -1.033 -1.867 -5.269 1.00 1.05 O ATOM 219 CB ILE A 16 1.381 -0.379 -3.855 1.00 0.95 C ATOM 220 CG1 ILE A 16 0.157 -0.088 -2.977 1.00 1.04 C ATOM 221 CG2 ILE A 16 1.469 0.663 -4.968 1.00 0.71 C ATOM 222 CD1 ILE A 16 0.162 1.387 -2.570 1.00 0.79 C ATOM 0 H ILE A 16 3.182 -1.436 -5.286 1.00 1.03 H new ATOM 0 HA ILE A 16 0.936 -2.486 -3.710 1.00 1.04 H new ATOM 0 HB ILE A 16 2.286 -0.340 -3.249 1.00 0.95 H new ATOM 0 HG12 ILE A 16 -0.758 -0.324 -3.520 1.00 1.04 H new ATOM 0 HG13 ILE A 16 0.173 -0.721 -2.090 1.00 1.04 H new ATOM 0 HG21 ILE A 16 1.579 1.655 -4.530 1.00 0.71 H new ATOM 0 HG22 ILE A 16 2.330 0.448 -5.600 1.00 0.71 H new ATOM 0 HG23 ILE A 16 0.561 0.631 -5.569 1.00 0.71 H new ATOM 0 HD11 ILE A 16 -0.707 1.595 -1.946 1.00 0.79 H new ATOM 0 HD12 ILE A 16 1.071 1.607 -2.011 1.00 0.79 H new ATOM 0 HD13 ILE A 16 0.125 2.011 -3.463 1.00 0.79 H new ATOM 234 N ARG A 17 0.550 -1.538 -6.784 1.00 0.71 N ATOM 235 CA ARG A 17 -0.450 -1.484 -7.894 1.00 0.61 C ATOM 236 C ARG A 17 -0.993 -2.887 -8.188 1.00 0.67 C ATOM 237 O ARG A 17 -2.188 -3.088 -8.265 1.00 0.78 O ATOM 238 CB ARG A 17 0.222 -0.926 -9.147 1.00 0.48 C ATOM 239 CG ARG A 17 1.002 0.337 -8.781 1.00 0.85 C ATOM 240 CD ARG A 17 1.613 0.935 -10.047 1.00 1.19 C ATOM 241 NE ARG A 17 2.314 -0.143 -10.799 1.00 2.86 N ATOM 242 CZ ARG A 17 2.689 0.075 -12.029 1.00 3.55 C ATOM 243 NH1 ARG A 17 1.908 0.766 -12.814 1.00 3.36 N ATOM 244 NH2 ARG A 17 3.833 -0.406 -12.434 1.00 4.69 N ATOM 0 H ARG A 17 1.524 -1.420 -7.064 1.00 0.71 H new ATOM 0 HA ARG A 17 -1.279 -0.841 -7.598 1.00 0.61 H new ATOM 0 HB2 ARG A 17 0.893 -1.670 -9.576 1.00 0.48 H new ATOM 0 HB3 ARG A 17 -0.527 -0.698 -9.905 1.00 0.48 H new ATOM 0 HG2 ARG A 17 0.341 1.061 -8.305 1.00 0.85 H new ATOM 0 HG3 ARG A 17 1.786 0.099 -8.062 1.00 0.85 H new ATOM 0 HD2 ARG A 17 0.835 1.382 -10.666 1.00 1.19 H new ATOM 0 HD3 ARG A 17 2.312 1.731 -9.789 1.00 1.19 H new ATOM 0 HE ARG A 17 2.499 -1.043 -10.356 1.00 2.86 H new ATOM 0 HH11 ARG A 17 1.021 1.126 -12.462 1.00 3.36 H new ATOM 0 HH12 ARG A 17 2.185 0.946 -13.779 1.00 3.36 H new ATOM 0 HH21 ARG A 17 4.417 -0.942 -11.792 1.00 4.69 H new ATOM 0 HH22 ARG A 17 4.143 -0.246 -13.392 1.00 4.69 H new ATOM 258 N ARG A 18 -0.100 -3.825 -8.350 1.00 0.67 N ATOM 259 CA ARG A 18 -0.547 -5.219 -8.643 1.00 0.72 C ATOM 260 C ARG A 18 -1.379 -5.765 -7.476 1.00 0.58 C ATOM 261 O ARG A 18 -2.244 -6.596 -7.664 1.00 0.18 O ATOM 262 CB ARG A 18 0.680 -6.103 -8.853 1.00 0.83 C ATOM 263 CG ARG A 18 1.493 -5.561 -10.031 1.00 0.96 C ATOM 264 CD ARG A 18 2.744 -6.422 -10.216 1.00 1.88 C ATOM 265 NE ARG A 18 2.330 -7.796 -10.615 1.00 2.36 N ATOM 266 CZ ARG A 18 3.012 -8.822 -10.184 1.00 3.37 C ATOM 267 NH1 ARG A 18 3.286 -8.907 -8.911 1.00 4.23 N ATOM 268 NH2 ARG A 18 3.400 -9.727 -11.041 1.00 3.76 N ATOM 0 H ARG A 18 0.909 -3.690 -8.293 1.00 0.67 H new ATOM 0 HA ARG A 18 -1.162 -5.218 -9.543 1.00 0.72 H new ATOM 0 HB2 ARG A 18 1.291 -6.119 -7.950 1.00 0.83 H new ATOM 0 HB3 ARG A 18 0.374 -7.131 -9.049 1.00 0.83 H new ATOM 0 HG2 ARG A 18 0.891 -5.572 -10.940 1.00 0.96 H new ATOM 0 HG3 ARG A 18 1.774 -4.524 -9.848 1.00 0.96 H new ATOM 0 HD2 ARG A 18 3.391 -5.987 -10.978 1.00 1.88 H new ATOM 0 HD3 ARG A 18 3.319 -6.455 -9.290 1.00 1.88 H new ATOM 0 HE ARG A 18 1.520 -7.934 -11.220 1.00 2.36 H new ATOM 0 HH11 ARG A 18 2.968 -8.179 -8.271 1.00 4.23 H new ATOM 0 HH12 ARG A 18 3.818 -9.702 -8.556 1.00 4.23 H new ATOM 0 HH21 ARG A 18 3.169 -9.626 -12.029 1.00 3.76 H new ATOM 0 HH22 ARG A 18 3.934 -10.536 -10.722 1.00 3.76 H new ATOM 282 N LEU A 19 -1.096 -5.284 -6.297 1.00 0.99 N ATOM 283 CA LEU A 19 -1.862 -5.765 -5.108 1.00 0.90 C ATOM 284 C LEU A 19 -3.367 -5.646 -5.366 1.00 0.81 C ATOM 285 O LEU A 19 -4.135 -6.507 -4.984 1.00 0.70 O ATOM 286 CB LEU A 19 -1.485 -4.918 -3.894 1.00 0.99 C ATOM 287 CG LEU A 19 -1.933 -5.638 -2.621 1.00 0.92 C ATOM 288 CD1 LEU A 19 -0.763 -6.451 -2.064 1.00 0.96 C ATOM 289 CD2 LEU A 19 -2.367 -4.601 -1.582 1.00 0.93 C ATOM 0 H LEU A 19 -0.377 -4.587 -6.104 1.00 0.99 H new ATOM 0 HA LEU A 19 -1.617 -6.811 -4.922 1.00 0.90 H new ATOM 0 HB2 LEU A 19 -0.408 -4.751 -3.872 1.00 0.99 H new ATOM 0 HB3 LEU A 19 -1.958 -3.938 -3.958 1.00 0.99 H new ATOM 0 HG LEU A 19 -2.767 -6.302 -2.848 1.00 0.92 H new ATOM 0 HD11 LEU A 19 -1.077 -6.966 -1.156 1.00 0.96 H new ATOM 0 HD12 LEU A 19 -0.444 -7.184 -2.805 1.00 0.96 H new ATOM 0 HD13 LEU A 19 0.067 -5.783 -1.833 1.00 0.96 H new ATOM 0 HD21 LEU A 19 -2.687 -5.109 -0.673 1.00 0.93 H new ATOM 0 HD22 LEU A 19 -1.529 -3.942 -1.354 1.00 0.93 H new ATOM 0 HD23 LEU A 19 -3.194 -4.012 -1.979 1.00 0.93 H new ATOM 301 N LEU A 20 -3.756 -4.581 -6.010 1.00 0.88 N ATOM 302 CA LEU A 20 -5.206 -4.388 -6.301 1.00 0.84 C ATOM 303 C LEU A 20 -5.631 -5.267 -7.480 1.00 0.72 C ATOM 304 O LEU A 20 -6.583 -6.018 -7.388 1.00 0.85 O ATOM 305 CB LEU A 20 -5.456 -2.920 -6.643 1.00 1.00 C ATOM 306 CG LEU A 20 -5.367 -2.084 -5.366 1.00 1.12 C ATOM 307 CD1 LEU A 20 -4.787 -0.709 -5.704 1.00 1.44 C ATOM 308 CD2 LEU A 20 -6.770 -1.908 -4.782 1.00 0.99 C ATOM 0 H LEU A 20 -3.139 -3.841 -6.345 1.00 0.88 H new ATOM 0 HA LEU A 20 -5.789 -4.670 -5.424 1.00 0.84 H new ATOM 0 HB2 LEU A 20 -4.722 -2.574 -7.371 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -6.438 -2.803 -7.101 1.00 1.00 H new ATOM 0 HG LEU A 20 -4.726 -2.586 -4.641 1.00 1.12 H new ATOM 0 HD11 LEU A 20 -4.721 -0.109 -4.797 1.00 1.44 H new ATOM 0 HD12 LEU A 20 -3.792 -0.829 -6.132 1.00 1.44 H new ATOM 0 HD13 LEU A 20 -5.434 -0.208 -6.424 1.00 1.44 H new ATOM 0 HD21 LEU A 20 -6.713 -1.312 -3.871 1.00 0.99 H new ATOM 0 HD22 LEU A 20 -7.405 -1.401 -5.508 1.00 0.99 H new ATOM 0 HD23 LEU A 20 -7.193 -2.886 -4.550 1.00 0.99 H new ATOM 320 N ALA A 21 -4.915 -5.156 -8.565 1.00 0.68 N ATOM 321 CA ALA A 21 -5.263 -5.978 -9.760 1.00 0.78 C ATOM 322 C ALA A 21 -5.137 -7.469 -9.432 1.00 0.73 C ATOM 323 O ALA A 21 -5.423 -8.315 -10.255 1.00 1.03 O ATOM 324 CB ALA A 21 -4.312 -5.626 -10.903 1.00 0.86 C ATOM 0 H ALA A 21 -4.111 -4.538 -8.677 1.00 0.68 H new ATOM 0 HA ALA A 21 -6.292 -5.768 -10.053 1.00 0.78 H new ATOM 0 HB1 ALA A 21 -4.561 -6.223 -11.780 1.00 0.86 H new ATOM 0 HB2 ALA A 21 -4.410 -4.568 -11.145 1.00 0.86 H new ATOM 0 HB3 ALA A 21 -3.286 -5.835 -10.600 1.00 0.86 H new ATOM 330 N GLU A 22 -4.712 -7.757 -8.232 1.00 0.42 N ATOM 331 CA GLU A 22 -4.560 -9.186 -7.832 1.00 0.47 C ATOM 332 C GLU A 22 -5.825 -9.672 -7.116 1.00 0.54 C ATOM 333 O GLU A 22 -6.331 -10.740 -7.402 1.00 0.87 O ATOM 334 CB GLU A 22 -3.360 -9.317 -6.894 1.00 0.40 C ATOM 335 CG GLU A 22 -3.439 -10.658 -6.163 1.00 0.57 C ATOM 336 CD GLU A 22 -2.056 -11.015 -5.614 1.00 0.43 C ATOM 337 OE1 GLU A 22 -1.135 -11.000 -6.414 1.00 0.64 O ATOM 338 OE2 GLU A 22 -1.999 -11.284 -4.424 1.00 1.60 O ATOM 0 H GLU A 22 -4.465 -7.073 -7.517 1.00 0.42 H new ATOM 0 HA GLU A 22 -4.404 -9.795 -8.723 1.00 0.47 H new ATOM 0 HB2 GLU A 22 -2.431 -9.252 -7.461 1.00 0.40 H new ATOM 0 HB3 GLU A 22 -3.353 -8.497 -6.176 1.00 0.40 H new ATOM 0 HG2 GLU A 22 -4.162 -10.600 -5.350 1.00 0.57 H new ATOM 0 HG3 GLU A 22 -3.785 -11.436 -6.843 1.00 0.57 H new ATOM 345 N HIS A 23 -6.309 -8.877 -6.201 1.00 0.28 N ATOM 346 CA HIS A 23 -7.539 -9.278 -5.456 1.00 0.30 C ATOM 347 C HIS A 23 -8.777 -8.629 -6.084 1.00 0.43 C ATOM 348 O HIS A 23 -9.888 -8.856 -5.647 1.00 0.50 O ATOM 349 CB HIS A 23 -7.412 -8.824 -4.001 1.00 0.19 C ATOM 350 CG HIS A 23 -6.078 -9.313 -3.431 1.00 0.36 C ATOM 351 ND1 HIS A 23 -5.765 -10.516 -3.264 1.00 0.50 N ATOM 352 CD2 HIS A 23 -4.986 -8.588 -2.993 1.00 0.58 C ATOM 353 CE1 HIS A 23 -4.598 -10.625 -2.772 1.00 0.72 C ATOM 354 NE2 HIS A 23 -4.023 -9.443 -2.564 1.00 0.77 N ATOM 0 H HIS A 23 -5.911 -7.975 -5.938 1.00 0.28 H new ATOM 0 HA HIS A 23 -7.648 -10.362 -5.503 1.00 0.30 H new ATOM 0 HB2 HIS A 23 -7.469 -7.737 -3.941 1.00 0.19 H new ATOM 0 HB3 HIS A 23 -8.239 -9.220 -3.411 1.00 0.19 H new ATOM 0 HD2 HIS A 23 -4.911 -7.511 -2.992 1.00 0.58 H new ATOM 0 HE1 HIS A 23 -4.126 -11.570 -2.548 1.00 0.72 H new ATOM 0 HE2 HIS A 23 -3.100 -9.234 -2.182 1.00 0.77 H new ATOM 362 N ASN A 24 -8.561 -7.837 -7.099 1.00 0.50 N ATOM 363 CA ASN A 24 -9.717 -7.167 -7.762 1.00 0.68 C ATOM 364 C ASN A 24 -10.659 -6.581 -6.704 1.00 0.57 C ATOM 365 O ASN A 24 -11.579 -7.239 -6.259 1.00 0.54 O ATOM 366 CB ASN A 24 -10.474 -8.193 -8.606 1.00 0.87 C ATOM 367 CG ASN A 24 -10.118 -7.993 -10.081 1.00 1.55 C ATOM 368 OD1 ASN A 24 -10.853 -7.379 -10.830 1.00 2.36 O ATOM 369 ND2 ASN A 24 -9.004 -8.495 -10.538 1.00 1.69 N ATOM 0 H ASN A 24 -7.645 -7.626 -7.495 1.00 0.50 H new ATOM 0 HA ASN A 24 -9.352 -6.361 -8.398 1.00 0.68 H new ATOM 0 HB2 ASN A 24 -10.214 -9.204 -8.291 1.00 0.87 H new ATOM 0 HB3 ASN A 24 -11.548 -8.080 -8.460 1.00 0.87 H new ATOM 0 HD21 ASN A 24 -8.754 -8.371 -11.519 1.00 1.69 H new ATOM 0 HD22 ASN A 24 -8.383 -9.011 -9.914 1.00 1.69 H new ATOM 376 N LEU A 25 -10.401 -5.352 -6.328 1.00 0.68 N ATOM 377 CA LEU A 25 -11.259 -4.692 -5.293 1.00 0.59 C ATOM 378 C LEU A 25 -11.908 -3.428 -5.868 1.00 0.55 C ATOM 379 O LEU A 25 -11.336 -2.758 -6.704 1.00 0.77 O ATOM 380 CB LEU A 25 -10.386 -4.315 -4.098 1.00 0.86 C ATOM 381 CG LEU A 25 -9.791 -5.589 -3.491 1.00 1.35 C ATOM 382 CD1 LEU A 25 -8.381 -5.293 -2.978 1.00 2.03 C ATOM 383 CD2 LEU A 25 -10.665 -6.046 -2.324 1.00 1.61 C ATOM 0 H LEU A 25 -9.638 -4.780 -6.690 1.00 0.68 H new ATOM 0 HA LEU A 25 -12.046 -5.380 -4.984 1.00 0.59 H new ATOM 0 HB2 LEU A 25 -9.589 -3.640 -4.412 1.00 0.86 H new ATOM 0 HB3 LEU A 25 -10.978 -3.784 -3.352 1.00 0.86 H new ATOM 0 HG LEU A 25 -9.749 -6.372 -4.248 1.00 1.35 H new ATOM 0 HD11 LEU A 25 -7.954 -6.198 -2.545 1.00 2.03 H new ATOM 0 HD12 LEU A 25 -7.756 -4.957 -3.805 1.00 2.03 H new ATOM 0 HD13 LEU A 25 -8.427 -4.513 -2.218 1.00 2.03 H new ATOM 0 HD21 LEU A 25 -10.245 -6.953 -1.889 1.00 1.61 H new ATOM 0 HD22 LEU A 25 -10.700 -5.263 -1.567 1.00 1.61 H new ATOM 0 HD23 LEU A 25 -11.674 -6.249 -2.683 1.00 1.61 H new ATOM 395 N ASP A 26 -13.094 -3.132 -5.406 1.00 0.67 N ATOM 396 CA ASP A 26 -13.796 -1.916 -5.914 1.00 0.87 C ATOM 397 C ASP A 26 -13.572 -0.738 -4.960 1.00 0.86 C ATOM 398 O ASP A 26 -14.051 -0.740 -3.843 1.00 0.81 O ATOM 399 CB ASP A 26 -15.293 -2.209 -6.020 1.00 1.09 C ATOM 400 CG ASP A 26 -15.705 -3.152 -4.888 1.00 2.84 C ATOM 401 OD1 ASP A 26 -15.285 -2.879 -3.776 1.00 3.97 O ATOM 402 OD2 ASP A 26 -16.417 -4.093 -5.200 1.00 3.32 O ATOM 0 H ASP A 26 -13.603 -3.673 -4.707 1.00 0.67 H new ATOM 0 HA ASP A 26 -13.398 -1.656 -6.895 1.00 0.87 H new ATOM 0 HB2 ASP A 26 -15.862 -1.281 -5.961 1.00 1.09 H new ATOM 0 HB3 ASP A 26 -15.519 -2.661 -6.986 1.00 1.09 H new ATOM 407 N ALA A 27 -12.848 0.244 -5.423 1.00 1.03 N ATOM 408 CA ALA A 27 -12.580 1.431 -4.556 1.00 1.08 C ATOM 409 C ALA A 27 -13.877 2.206 -4.303 1.00 1.14 C ATOM 410 O ALA A 27 -13.893 3.169 -3.562 1.00 1.12 O ATOM 411 CB ALA A 27 -11.576 2.344 -5.258 1.00 1.31 C ATOM 0 H ALA A 27 -12.433 0.278 -6.354 1.00 1.03 H new ATOM 0 HA ALA A 27 -12.177 1.094 -3.601 1.00 1.08 H new ATOM 0 HB1 ALA A 27 -11.375 3.213 -4.632 1.00 1.31 H new ATOM 0 HB2 ALA A 27 -10.648 1.799 -5.431 1.00 1.31 H new ATOM 0 HB3 ALA A 27 -11.988 2.672 -6.212 1.00 1.31 H new ATOM 417 N SER A 28 -14.938 1.768 -4.923 1.00 1.38 N ATOM 418 CA SER A 28 -16.240 2.473 -4.732 1.00 1.56 C ATOM 419 C SER A 28 -16.798 2.195 -3.332 1.00 1.47 C ATOM 420 O SER A 28 -17.590 2.958 -2.814 1.00 1.64 O ATOM 421 CB SER A 28 -17.233 1.981 -5.784 1.00 1.73 C ATOM 422 OG SER A 28 -17.415 3.099 -6.639 1.00 1.84 O ATOM 0 H SER A 28 -14.962 0.962 -5.547 1.00 1.38 H new ATOM 0 HA SER A 28 -16.084 3.546 -4.839 1.00 1.56 H new ATOM 0 HB2 SER A 28 -16.843 1.122 -6.329 1.00 1.73 H new ATOM 0 HB3 SER A 28 -18.174 1.670 -5.329 1.00 1.73 H new ATOM 0 HG SER A 28 -18.045 2.866 -7.353 1.00 1.84 H new ATOM 428 N ALA A 29 -16.372 1.107 -2.750 1.00 1.25 N ATOM 429 CA ALA A 29 -16.870 0.759 -1.384 1.00 1.23 C ATOM 430 C ALA A 29 -15.848 1.181 -0.322 1.00 1.05 C ATOM 431 O ALA A 29 -16.097 1.061 0.862 1.00 1.30 O ATOM 432 CB ALA A 29 -17.092 -0.751 -1.305 1.00 1.20 C ATOM 0 H ALA A 29 -15.707 0.448 -3.155 1.00 1.25 H new ATOM 0 HA ALA A 29 -17.806 1.285 -1.198 1.00 1.23 H new ATOM 0 HB1 ALA A 29 -17.455 -1.014 -0.312 1.00 1.20 H new ATOM 0 HB2 ALA A 29 -17.828 -1.050 -2.051 1.00 1.20 H new ATOM 0 HB3 ALA A 29 -16.151 -1.268 -1.496 1.00 1.20 H new ATOM 438 N ILE A 30 -14.718 1.669 -0.770 1.00 0.86 N ATOM 439 CA ILE A 30 -13.659 2.103 0.195 1.00 0.66 C ATOM 440 C ILE A 30 -13.598 3.633 0.262 1.00 0.76 C ATOM 441 O ILE A 30 -13.942 4.312 -0.685 1.00 1.12 O ATOM 442 CB ILE A 30 -12.302 1.561 -0.277 1.00 0.54 C ATOM 443 CG1 ILE A 30 -12.399 0.036 -0.490 1.00 0.48 C ATOM 444 CG2 ILE A 30 -11.221 1.881 0.771 1.00 0.45 C ATOM 445 CD1 ILE A 30 -12.934 -0.646 0.777 1.00 0.45 C ATOM 0 H ILE A 30 -14.483 1.786 -1.756 1.00 0.86 H new ATOM 0 HA ILE A 30 -13.895 1.715 1.186 1.00 0.66 H new ATOM 0 HB ILE A 30 -12.031 2.035 -1.220 1.00 0.54 H new ATOM 0 HG12 ILE A 30 -13.056 -0.179 -1.332 1.00 0.48 H new ATOM 0 HG13 ILE A 30 -11.417 -0.366 -0.741 1.00 0.48 H new ATOM 0 HG21 ILE A 30 -10.260 1.495 0.432 1.00 0.45 H new ATOM 0 HG22 ILE A 30 -11.152 2.961 0.904 1.00 0.45 H new ATOM 0 HG23 ILE A 30 -11.485 1.415 1.720 1.00 0.45 H new ATOM 0 HD11 ILE A 30 -12.997 -1.722 0.612 1.00 0.45 H new ATOM 0 HD12 ILE A 30 -12.260 -0.445 1.610 1.00 0.45 H new ATOM 0 HD13 ILE A 30 -13.925 -0.256 1.010 1.00 0.45 H new ATOM 457 N LYS A 31 -13.157 4.138 1.384 1.00 0.64 N ATOM 458 CA LYS A 31 -13.060 5.620 1.539 1.00 0.71 C ATOM 459 C LYS A 31 -11.611 6.076 1.329 1.00 0.43 C ATOM 460 O LYS A 31 -10.797 6.004 2.228 1.00 0.83 O ATOM 461 CB LYS A 31 -13.515 6.006 2.946 1.00 0.97 C ATOM 462 CG LYS A 31 -13.702 7.522 3.013 1.00 2.13 C ATOM 463 CD LYS A 31 -15.197 7.846 2.985 1.00 1.63 C ATOM 464 CE LYS A 31 -15.385 9.365 3.026 1.00 3.17 C ATOM 465 NZ LYS A 31 -15.959 9.783 4.336 1.00 3.48 N ATOM 0 H LYS A 31 -12.862 3.594 2.194 1.00 0.64 H new ATOM 0 HA LYS A 31 -13.696 6.103 0.797 1.00 0.71 H new ATOM 0 HB2 LYS A 31 -14.449 5.501 3.191 1.00 0.97 H new ATOM 0 HB3 LYS A 31 -12.777 5.685 3.681 1.00 0.97 H new ATOM 0 HG2 LYS A 31 -13.249 7.916 3.923 1.00 2.13 H new ATOM 0 HG3 LYS A 31 -13.198 8.000 2.173 1.00 2.13 H new ATOM 0 HD2 LYS A 31 -15.653 7.436 2.084 1.00 1.63 H new ATOM 0 HD3 LYS A 31 -15.697 7.383 3.835 1.00 1.63 H new ATOM 0 HE2 LYS A 31 -14.427 9.861 2.867 1.00 3.17 H new ATOM 0 HE3 LYS A 31 -16.044 9.678 2.216 1.00 3.17 H new ATOM 0 HZ1 LYS A 31 -16.080 10.816 4.348 1.00 3.48 H new ATOM 0 HZ2 LYS A 31 -16.882 9.324 4.473 1.00 3.48 H new ATOM 0 HZ3 LYS A 31 -15.315 9.501 5.103 1.00 3.48 H new ATOM 479 N GLY A 32 -11.321 6.536 0.141 1.00 0.25 N ATOM 480 CA GLY A 32 -9.935 7.001 -0.146 1.00 0.56 C ATOM 481 C GLY A 32 -9.538 8.125 0.814 1.00 0.41 C ATOM 482 O GLY A 32 -9.606 9.289 0.472 1.00 0.59 O ATOM 0 H GLY A 32 -11.978 6.609 -0.636 1.00 0.25 H new ATOM 0 HA2 GLY A 32 -9.238 6.168 -0.049 1.00 0.56 H new ATOM 0 HA3 GLY A 32 -9.869 7.353 -1.175 1.00 0.56 H new ATOM 486 N THR A 33 -9.130 7.751 1.997 1.00 0.59 N ATOM 487 CA THR A 33 -8.722 8.785 2.995 1.00 0.78 C ATOM 488 C THR A 33 -7.198 8.941 3.000 1.00 1.19 C ATOM 489 O THR A 33 -6.641 9.607 3.849 1.00 1.41 O ATOM 490 CB THR A 33 -9.195 8.352 4.385 1.00 0.84 C ATOM 491 OG1 THR A 33 -8.737 7.010 4.523 1.00 1.09 O ATOM 492 CG2 THR A 33 -10.718 8.268 4.457 1.00 0.47 C ATOM 0 H THR A 33 -9.061 6.784 2.315 1.00 0.59 H new ATOM 0 HA THR A 33 -9.174 9.741 2.729 1.00 0.78 H new ATOM 0 HB THR A 33 -8.834 9.054 5.136 1.00 0.84 H new ATOM 0 HG1 THR A 33 -8.046 6.829 3.852 1.00 1.09 H new ATOM 0 HG21 THR A 33 -11.018 7.958 5.458 1.00 0.47 H new ATOM 0 HG22 THR A 33 -11.147 9.245 4.236 1.00 0.47 H new ATOM 0 HG23 THR A 33 -11.077 7.541 3.729 1.00 0.47 H new ATOM 500 N GLY A 34 -6.556 8.323 2.046 1.00 1.51 N ATOM 501 CA GLY A 34 -5.070 8.421 1.978 1.00 1.91 C ATOM 502 C GLY A 34 -4.633 9.887 1.939 1.00 2.04 C ATOM 503 O GLY A 34 -5.422 10.780 2.176 1.00 1.82 O ATOM 0 H GLY A 34 -6.992 7.759 1.316 1.00 1.51 H new ATOM 0 HA2 GLY A 34 -4.627 7.926 2.842 1.00 1.91 H new ATOM 0 HA3 GLY A 34 -4.705 7.903 1.091 1.00 1.91 H new ATOM 507 N VAL A 35 -3.381 10.103 1.639 1.00 2.43 N ATOM 508 CA VAL A 35 -2.872 11.506 1.580 1.00 2.64 C ATOM 509 C VAL A 35 -3.501 12.246 0.395 1.00 2.56 C ATOM 510 O VAL A 35 -3.188 11.975 -0.747 1.00 3.35 O ATOM 511 CB VAL A 35 -1.353 11.480 1.417 1.00 3.09 C ATOM 512 CG1 VAL A 35 -0.822 12.914 1.425 1.00 3.31 C ATOM 513 CG2 VAL A 35 -0.735 10.707 2.583 1.00 3.22 C ATOM 0 H VAL A 35 -2.694 9.378 1.434 1.00 2.43 H new ATOM 0 HA VAL A 35 -3.138 12.025 2.501 1.00 2.64 H new ATOM 0 HB VAL A 35 -1.092 10.996 0.476 1.00 3.09 H new ATOM 0 HG11 VAL A 35 0.262 12.901 1.309 1.00 3.31 H new ATOM 0 HG12 VAL A 35 -1.269 13.472 0.602 1.00 3.31 H new ATOM 0 HG13 VAL A 35 -1.080 13.392 2.370 1.00 3.31 H new ATOM 0 HG21 VAL A 35 0.349 10.685 2.471 1.00 3.22 H new ATOM 0 HG22 VAL A 35 -0.994 11.197 3.522 1.00 3.22 H new ATOM 0 HG23 VAL A 35 -1.120 9.687 2.588 1.00 3.22 H new ATOM 523 N GLY A 36 -4.376 13.167 0.694 1.00 1.77 N ATOM 524 CA GLY A 36 -5.033 13.935 -0.402 1.00 1.68 C ATOM 525 C GLY A 36 -6.256 13.177 -0.924 1.00 1.35 C ATOM 526 O GLY A 36 -6.426 13.013 -2.116 1.00 1.92 O ATOM 0 H GLY A 36 -4.662 13.419 1.640 1.00 1.77 H new ATOM 0 HA2 GLY A 36 -5.334 14.917 -0.037 1.00 1.68 H new ATOM 0 HA3 GLY A 36 -4.325 14.100 -1.214 1.00 1.68 H new ATOM 530 N GLY A 37 -7.083 12.731 -0.018 1.00 0.62 N ATOM 531 CA GLY A 37 -8.300 11.984 -0.443 1.00 0.50 C ATOM 532 C GLY A 37 -7.947 10.957 -1.521 1.00 0.27 C ATOM 533 O GLY A 37 -8.767 10.616 -2.350 1.00 0.59 O ATOM 0 H GLY A 37 -6.970 12.850 0.989 1.00 0.62 H new ATOM 0 HA2 GLY A 37 -8.744 11.481 0.416 1.00 0.50 H new ATOM 0 HA3 GLY A 37 -9.046 12.680 -0.826 1.00 0.50 H new ATOM 537 N ARG A 38 -6.730 10.487 -1.487 1.00 0.31 N ATOM 538 CA ARG A 38 -6.305 9.481 -2.505 1.00 0.65 C ATOM 539 C ARG A 38 -6.451 8.063 -1.942 1.00 0.71 C ATOM 540 O ARG A 38 -6.568 7.875 -0.748 1.00 0.76 O ATOM 541 CB ARG A 38 -4.845 9.732 -2.876 1.00 0.98 C ATOM 542 CG ARG A 38 -4.680 9.586 -4.389 1.00 2.12 C ATOM 543 CD ARG A 38 -3.199 9.721 -4.748 1.00 2.33 C ATOM 544 NE ARG A 38 -3.060 10.692 -5.869 1.00 2.88 N ATOM 545 CZ ARG A 38 -2.444 11.823 -5.664 1.00 2.43 C ATOM 546 NH1 ARG A 38 -2.984 12.701 -4.863 1.00 2.20 N ATOM 547 NH2 ARG A 38 -1.306 12.039 -6.265 1.00 3.00 N ATOM 0 H ARG A 38 -6.017 10.752 -0.807 1.00 0.31 H new ATOM 0 HA ARG A 38 -6.936 9.576 -3.388 1.00 0.65 H new ATOM 0 HB2 ARG A 38 -4.543 10.730 -2.560 1.00 0.98 H new ATOM 0 HB3 ARG A 38 -4.198 9.024 -2.357 1.00 0.98 H new ATOM 0 HG2 ARG A 38 -5.059 8.618 -4.717 1.00 2.12 H new ATOM 0 HG3 ARG A 38 -5.263 10.348 -4.906 1.00 2.12 H new ATOM 0 HD2 ARG A 38 -2.631 10.061 -3.882 1.00 2.33 H new ATOM 0 HD3 ARG A 38 -2.791 8.752 -5.036 1.00 2.33 H new ATOM 0 HE ARG A 38 -3.443 10.474 -6.789 1.00 2.88 H new ATOM 0 HH11 ARG A 38 -3.874 12.497 -4.409 1.00 2.20 H new ATOM 0 HH12 ARG A 38 -2.516 13.591 -4.691 1.00 2.20 H new ATOM 0 HH21 ARG A 38 -0.913 11.329 -6.883 1.00 3.00 H new ATOM 0 HH22 ARG A 38 -0.810 12.918 -6.117 1.00 3.00 H new ATOM 561 N LEU A 39 -6.441 7.094 -2.817 1.00 0.72 N ATOM 562 CA LEU A 39 -6.578 5.683 -2.350 1.00 0.79 C ATOM 563 C LEU A 39 -5.192 5.077 -2.097 1.00 1.00 C ATOM 564 O LEU A 39 -4.344 5.082 -2.969 1.00 1.15 O ATOM 565 CB LEU A 39 -7.318 4.872 -3.426 1.00 0.83 C ATOM 566 CG LEU A 39 -7.317 3.378 -3.060 1.00 0.91 C ATOM 567 CD1 LEU A 39 -7.869 3.194 -1.645 1.00 0.75 C ATOM 568 CD2 LEU A 39 -8.213 2.622 -4.043 1.00 1.07 C ATOM 0 H LEU A 39 -6.345 7.215 -3.825 1.00 0.72 H new ATOM 0 HA LEU A 39 -7.143 5.658 -1.418 1.00 0.79 H new ATOM 0 HB2 LEU A 39 -8.343 5.230 -3.521 1.00 0.83 H new ATOM 0 HB3 LEU A 39 -6.839 5.017 -4.394 1.00 0.83 H new ATOM 0 HG LEU A 39 -6.298 2.994 -3.108 1.00 0.91 H new ATOM 0 HD11 LEU A 39 -7.867 2.135 -1.389 1.00 0.75 H new ATOM 0 HD12 LEU A 39 -7.245 3.740 -0.937 1.00 0.75 H new ATOM 0 HD13 LEU A 39 -8.889 3.576 -1.600 1.00 0.75 H new ATOM 0 HD21 LEU A 39 -8.217 1.562 -3.790 1.00 1.07 H new ATOM 0 HD22 LEU A 39 -9.229 3.013 -3.984 1.00 1.07 H new ATOM 0 HD23 LEU A 39 -7.832 2.752 -5.056 1.00 1.07 H new ATOM 580 N THR A 40 -4.997 4.571 -0.905 1.00 1.04 N ATOM 581 CA THR A 40 -3.676 3.955 -0.564 1.00 1.25 C ATOM 582 C THR A 40 -3.887 2.588 0.095 1.00 0.88 C ATOM 583 O THR A 40 -4.989 2.080 0.136 1.00 0.67 O ATOM 584 CB THR A 40 -2.929 4.877 0.404 1.00 1.47 C ATOM 585 OG1 THR A 40 -3.800 5.009 1.524 1.00 1.16 O ATOM 586 CG2 THR A 40 -2.783 6.286 -0.161 1.00 2.02 C ATOM 0 H THR A 40 -5.690 4.557 -0.157 1.00 1.04 H new ATOM 0 HA THR A 40 -3.094 3.822 -1.476 1.00 1.25 H new ATOM 0 HB THR A 40 -1.941 4.469 0.617 1.00 1.47 H new ATOM 0 HG1 THR A 40 -3.385 5.591 2.195 1.00 1.16 H new ATOM 0 HG21 THR A 40 -2.248 6.911 0.554 1.00 2.02 H new ATOM 0 HG22 THR A 40 -2.226 6.247 -1.097 1.00 2.02 H new ATOM 0 HG23 THR A 40 -3.771 6.709 -0.344 1.00 2.02 H new ATOM 594 N ARG A 41 -2.823 2.023 0.598 1.00 1.01 N ATOM 595 CA ARG A 41 -2.945 0.688 1.258 1.00 0.69 C ATOM 596 C ARG A 41 -3.511 0.848 2.673 1.00 0.32 C ATOM 597 O ARG A 41 -4.116 -0.060 3.209 1.00 0.16 O ATOM 598 CB ARG A 41 -1.563 0.038 1.332 1.00 0.81 C ATOM 599 CG ARG A 41 -1.728 -1.457 1.620 1.00 0.79 C ATOM 600 CD ARG A 41 -0.670 -1.893 2.637 1.00 1.00 C ATOM 601 NE ARG A 41 0.684 -1.619 2.080 1.00 0.64 N ATOM 602 CZ ARG A 41 1.733 -1.765 2.843 1.00 1.12 C ATOM 603 NH1 ARG A 41 1.707 -2.668 3.783 1.00 1.14 N ATOM 604 NH2 ARG A 41 2.773 -1.003 2.639 1.00 2.17 N ATOM 0 H ARG A 41 -1.884 2.421 0.582 1.00 1.01 H new ATOM 0 HA ARG A 41 -3.620 0.060 0.677 1.00 0.69 H new ATOM 0 HB2 ARG A 41 -1.028 0.183 0.393 1.00 0.81 H new ATOM 0 HB3 ARG A 41 -0.967 0.508 2.114 1.00 0.81 H new ATOM 0 HG2 ARG A 41 -2.727 -1.657 2.008 1.00 0.79 H new ATOM 0 HG3 ARG A 41 -1.623 -2.031 0.699 1.00 0.79 H new ATOM 0 HD2 ARG A 41 -0.806 -1.355 3.575 1.00 1.00 H new ATOM 0 HD3 ARG A 41 -0.777 -2.955 2.859 1.00 1.00 H new ATOM 0 HE ARG A 41 0.791 -1.320 1.111 1.00 0.64 H new ATOM 0 HH11 ARG A 41 0.876 -3.246 3.912 1.00 1.14 H new ATOM 0 HH12 ARG A 41 2.517 -2.797 4.389 1.00 1.14 H new ATOM 0 HH21 ARG A 41 2.757 -0.307 1.893 1.00 2.17 H new ATOM 0 HH22 ARG A 41 3.601 -1.103 3.226 1.00 2.17 H new ATOM 618 N GLU A 42 -3.302 2.002 3.249 1.00 0.59 N ATOM 619 CA GLU A 42 -3.824 2.238 4.627 1.00 0.76 C ATOM 620 C GLU A 42 -5.340 2.455 4.588 1.00 0.85 C ATOM 621 O GLU A 42 -5.916 2.988 5.515 1.00 1.43 O ATOM 622 CB GLU A 42 -3.146 3.476 5.212 1.00 1.17 C ATOM 623 CG GLU A 42 -1.648 3.203 5.364 1.00 1.83 C ATOM 624 CD GLU A 42 -1.403 2.427 6.659 1.00 1.38 C ATOM 625 OE1 GLU A 42 -2.385 1.934 7.189 1.00 1.20 O ATOM 626 OE2 GLU A 42 -0.248 2.371 7.047 1.00 2.22 O ATOM 0 H GLU A 42 -2.798 2.784 2.831 1.00 0.59 H new ATOM 0 HA GLU A 42 -3.609 1.368 5.247 1.00 0.76 H new ATOM 0 HB2 GLU A 42 -3.307 4.336 4.561 1.00 1.17 H new ATOM 0 HB3 GLU A 42 -3.583 3.722 6.180 1.00 1.17 H new ATOM 0 HG2 GLU A 42 -1.282 2.632 4.510 1.00 1.83 H new ATOM 0 HG3 GLU A 42 -1.095 4.142 5.380 1.00 1.83 H new ATOM 633 N ASP A 43 -5.948 2.035 3.507 1.00 0.41 N ATOM 634 CA ASP A 43 -7.429 2.198 3.372 1.00 0.41 C ATOM 635 C ASP A 43 -8.068 0.871 2.956 1.00 0.30 C ATOM 636 O ASP A 43 -9.124 0.509 3.436 1.00 0.42 O ATOM 637 CB ASP A 43 -7.716 3.254 2.308 1.00 0.47 C ATOM 638 CG ASP A 43 -7.152 4.600 2.766 1.00 0.88 C ATOM 639 OD1 ASP A 43 -5.955 4.635 2.999 1.00 1.60 O ATOM 640 OD2 ASP A 43 -7.951 5.518 2.858 1.00 1.10 O ATOM 0 H ASP A 43 -5.486 1.588 2.715 1.00 0.41 H new ATOM 0 HA ASP A 43 -7.848 2.508 4.329 1.00 0.41 H new ATOM 0 HB2 ASP A 43 -7.266 2.962 1.359 1.00 0.47 H new ATOM 0 HB3 ASP A 43 -8.790 3.335 2.140 1.00 0.47 H new ATOM 645 N VAL A 44 -7.411 0.174 2.070 1.00 0.17 N ATOM 646 CA VAL A 44 -7.963 -1.133 1.608 1.00 0.25 C ATOM 647 C VAL A 44 -7.682 -2.223 2.648 1.00 0.38 C ATOM 648 O VAL A 44 -8.460 -3.141 2.814 1.00 0.67 O ATOM 649 CB VAL A 44 -7.306 -1.511 0.281 1.00 0.31 C ATOM 650 CG1 VAL A 44 -8.033 -2.717 -0.315 1.00 0.53 C ATOM 651 CG2 VAL A 44 -7.410 -0.331 -0.686 1.00 0.21 C ATOM 0 H VAL A 44 -6.524 0.449 1.649 1.00 0.17 H new ATOM 0 HA VAL A 44 -9.041 -1.042 1.476 1.00 0.25 H new ATOM 0 HB VAL A 44 -6.258 -1.759 0.447 1.00 0.31 H new ATOM 0 HG11 VAL A 44 -7.568 -2.991 -1.262 1.00 0.53 H new ATOM 0 HG12 VAL A 44 -7.971 -3.558 0.376 1.00 0.53 H new ATOM 0 HG13 VAL A 44 -9.080 -2.464 -0.485 1.00 0.53 H new ATOM 0 HG21 VAL A 44 -6.943 -0.596 -1.634 1.00 0.21 H new ATOM 0 HG22 VAL A 44 -8.460 -0.089 -0.854 1.00 0.21 H new ATOM 0 HG23 VAL A 44 -6.902 0.534 -0.260 1.00 0.21 H new ATOM 661 N GLU A 45 -6.574 -2.097 3.326 1.00 0.19 N ATOM 662 CA GLU A 45 -6.223 -3.106 4.353 1.00 0.30 C ATOM 663 C GLU A 45 -7.447 -3.435 5.218 1.00 0.39 C ATOM 664 O GLU A 45 -7.512 -4.479 5.835 1.00 0.60 O ATOM 665 CB GLU A 45 -5.102 -2.542 5.220 1.00 0.39 C ATOM 666 CG GLU A 45 -5.686 -1.579 6.259 1.00 2.52 C ATOM 667 CD GLU A 45 -6.087 -2.364 7.512 1.00 3.01 C ATOM 668 OE1 GLU A 45 -5.179 -2.881 8.140 1.00 2.51 O ATOM 669 OE2 GLU A 45 -7.279 -2.402 7.768 1.00 4.22 O ATOM 0 H GLU A 45 -5.901 -1.339 3.210 1.00 0.19 H new ATOM 0 HA GLU A 45 -5.893 -4.026 3.870 1.00 0.30 H new ATOM 0 HB2 GLU A 45 -4.572 -3.353 5.719 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -4.374 -2.022 4.597 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -4.953 -0.814 6.515 1.00 2.52 H new ATOM 0 HG3 GLU A 45 -6.553 -1.064 5.846 1.00 2.52 H new ATOM 676 N LYS A 46 -8.388 -2.532 5.242 1.00 0.75 N ATOM 677 CA LYS A 46 -9.614 -2.772 6.060 1.00 0.91 C ATOM 678 C LYS A 46 -10.704 -3.419 5.195 1.00 0.92 C ATOM 679 O LYS A 46 -11.881 -3.229 5.430 1.00 1.33 O ATOM 680 CB LYS A 46 -10.118 -1.435 6.606 1.00 1.04 C ATOM 681 CG LYS A 46 -10.397 -1.576 8.104 1.00 1.23 C ATOM 682 CD LYS A 46 -10.922 -0.242 8.644 1.00 1.56 C ATOM 683 CE LYS A 46 -11.185 -0.370 10.148 1.00 1.75 C ATOM 684 NZ LYS A 46 -10.947 0.933 10.831 1.00 2.13 N ATOM 0 H LYS A 46 -8.364 -1.646 4.737 1.00 0.75 H new ATOM 0 HA LYS A 46 -9.375 -3.443 6.885 1.00 0.91 H new ATOM 0 HB2 LYS A 46 -9.376 -0.655 6.434 1.00 1.04 H new ATOM 0 HB3 LYS A 46 -11.025 -1.133 6.082 1.00 1.04 H new ATOM 0 HG2 LYS A 46 -11.128 -2.366 8.278 1.00 1.23 H new ATOM 0 HG3 LYS A 46 -9.487 -1.863 8.631 1.00 1.23 H new ATOM 0 HD2 LYS A 46 -10.197 0.550 8.457 1.00 1.56 H new ATOM 0 HD3 LYS A 46 -11.839 0.037 8.126 1.00 1.56 H new ATOM 0 HE2 LYS A 46 -12.212 -0.694 10.318 1.00 1.75 H new ATOM 0 HE3 LYS A 46 -10.535 -1.135 10.573 1.00 1.75 H new ATOM 0 HZ1 LYS A 46 -11.130 0.829 11.850 1.00 2.13 H new ATOM 0 HZ2 LYS A 46 -9.960 1.227 10.684 1.00 2.13 H new ATOM 0 HZ3 LYS A 46 -11.585 1.653 10.436 1.00 2.13 H new ATOM 698 N HIS A 47 -10.280 -4.173 4.214 1.00 0.67 N ATOM 699 CA HIS A 47 -11.270 -4.841 3.316 1.00 0.74 C ATOM 700 C HIS A 47 -10.824 -6.277 3.018 1.00 0.69 C ATOM 701 O HIS A 47 -11.637 -7.175 2.926 1.00 0.75 O ATOM 702 CB HIS A 47 -11.362 -4.057 2.010 1.00 0.75 C ATOM 703 CG HIS A 47 -12.771 -4.196 1.433 1.00 0.70 C ATOM 704 ND1 HIS A 47 -13.815 -3.768 1.980 1.00 0.61 N ATOM 705 CD2 HIS A 47 -13.190 -4.774 0.251 1.00 0.82 C ATOM 706 CE1 HIS A 47 -14.841 -4.012 1.272 1.00 0.61 C ATOM 707 NE2 HIS A 47 -14.537 -4.654 0.146 1.00 0.76 N ATOM 0 H HIS A 47 -9.300 -4.354 3.997 1.00 0.67 H new ATOM 0 HA HIS A 47 -12.243 -4.867 3.806 1.00 0.74 H new ATOM 0 HB2 HIS A 47 -11.131 -3.006 2.187 1.00 0.75 H new ATOM 0 HB3 HIS A 47 -10.627 -4.429 1.297 1.00 0.75 H new ATOM 0 HD2 HIS A 47 -12.546 -5.247 -0.476 1.00 0.82 H new ATOM 0 HE1 HIS A 47 -15.846 -3.731 1.552 1.00 0.61 H new ATOM 0 HE2 HIS A 47 -15.155 -4.972 -0.600 1.00 0.76 H new ATOM 715 N LEU A 48 -9.540 -6.459 2.871 1.00 0.63 N ATOM 716 CA LEU A 48 -9.024 -7.830 2.582 1.00 0.61 C ATOM 717 C LEU A 48 -9.702 -8.851 3.501 1.00 0.95 C ATOM 718 O LEU A 48 -9.714 -10.034 3.219 1.00 1.91 O ATOM 719 CB LEU A 48 -7.514 -7.855 2.816 1.00 0.24 C ATOM 720 CG LEU A 48 -6.803 -7.333 1.567 1.00 0.64 C ATOM 721 CD1 LEU A 48 -5.481 -6.679 1.973 1.00 0.93 C ATOM 722 CD2 LEU A 48 -6.515 -8.505 0.626 1.00 1.10 C ATOM 0 H LEU A 48 -8.832 -5.728 2.937 1.00 0.63 H new ATOM 0 HA LEU A 48 -9.243 -8.088 1.546 1.00 0.61 H new ATOM 0 HB2 LEU A 48 -7.257 -7.240 3.679 1.00 0.24 H new ATOM 0 HB3 LEU A 48 -7.185 -8.870 3.039 1.00 0.24 H new ATOM 0 HG LEU A 48 -7.435 -6.601 1.064 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -4.972 -6.306 1.084 1.00 0.93 H new ATOM 0 HD12 LEU A 48 -5.679 -5.850 2.653 1.00 0.93 H new ATOM 0 HD13 LEU A 48 -4.849 -7.414 2.471 1.00 0.93 H new ATOM 0 HD21 LEU A 48 -6.008 -8.139 -0.267 1.00 1.10 H new ATOM 0 HD22 LEU A 48 -5.879 -9.231 1.133 1.00 1.10 H new ATOM 0 HD23 LEU A 48 -7.453 -8.982 0.341 1.00 1.10 H new