USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 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= -0.356 USER MOD Single : A 23 HIS : no HE2:sc= -1.84 K(o=-1.8,f=-3.1!) USER MOD Single : A 24 ASN : amide:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.509 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.176 USER MOD Single : A 40 THR OG1 : rot -100:sc= 0.66 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.013 X(o=-0.013,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.254 -0.703 -1.766 1.00 1.89 N ATOM 181 CA SER A 13 5.806 -1.266 -3.033 1.00 1.52 C ATOM 182 C SER A 13 4.926 -0.842 -4.228 1.00 0.80 C ATOM 183 O SER A 13 3.810 -0.404 -4.049 1.00 0.67 O ATOM 184 CB SER A 13 5.831 -2.792 -2.924 1.00 2.23 C ATOM 185 OG SER A 13 5.037 -3.232 -4.017 1.00 2.71 O ATOM 0 HA SER A 13 6.816 -0.888 -3.193 1.00 1.52 H new ATOM 0 HB2 SER A 13 6.848 -3.179 -2.989 1.00 2.23 H new ATOM 0 HB3 SER A 13 5.421 -3.130 -1.972 1.00 2.23 H new ATOM 0 HG SER A 13 5.001 -4.211 -4.022 1.00 2.71 H new ATOM 191 N PRO A 14 5.455 -0.979 -5.437 1.00 0.73 N ATOM 192 CA PRO A 14 4.703 -0.615 -6.647 1.00 0.61 C ATOM 193 C PRO A 14 3.423 -1.454 -6.770 1.00 0.74 C ATOM 194 O PRO A 14 2.367 -0.940 -7.084 1.00 1.22 O ATOM 195 CB PRO A 14 5.647 -0.922 -7.816 1.00 1.20 C ATOM 196 CG PRO A 14 6.940 -1.554 -7.217 1.00 1.50 C ATOM 197 CD PRO A 14 6.815 -1.493 -5.685 1.00 1.31 C ATOM 0 HA PRO A 14 4.395 0.430 -6.627 1.00 0.61 H new ATOM 0 HB2 PRO A 14 5.176 -1.607 -8.520 1.00 1.20 H new ATOM 0 HB3 PRO A 14 5.884 -0.012 -8.367 1.00 1.20 H new ATOM 0 HG2 PRO A 14 7.054 -2.585 -7.552 1.00 1.50 H new ATOM 0 HG3 PRO A 14 7.823 -1.011 -7.552 1.00 1.50 H new ATOM 0 HD2 PRO A 14 6.953 -2.477 -5.238 1.00 1.31 H new ATOM 0 HD3 PRO A 14 7.571 -0.837 -5.252 1.00 1.31 H new ATOM 205 N ALA A 15 3.548 -2.727 -6.516 1.00 0.96 N ATOM 206 CA ALA A 15 2.356 -3.620 -6.620 1.00 0.98 C ATOM 207 C ALA A 15 1.148 -2.984 -5.924 1.00 0.66 C ATOM 208 O ALA A 15 0.017 -3.259 -6.267 1.00 0.97 O ATOM 209 CB ALA A 15 2.676 -4.960 -5.960 1.00 1.16 C ATOM 0 H ALA A 15 4.417 -3.187 -6.243 1.00 0.96 H new ATOM 0 HA ALA A 15 2.114 -3.770 -7.672 1.00 0.98 H new ATOM 0 HB1 ALA A 15 1.810 -5.617 -6.032 1.00 1.16 H new ATOM 0 HB2 ALA A 15 3.524 -5.421 -6.465 1.00 1.16 H new ATOM 0 HB3 ALA A 15 2.923 -4.799 -4.911 1.00 1.16 H new ATOM 215 N ILE A 16 1.414 -2.146 -4.960 1.00 0.35 N ATOM 216 CA ILE A 16 0.286 -1.489 -4.234 1.00 0.38 C ATOM 217 C ILE A 16 -0.756 -0.974 -5.233 1.00 0.55 C ATOM 218 O ILE A 16 -1.890 -0.723 -4.877 1.00 0.83 O ATOM 219 CB ILE A 16 0.829 -0.320 -3.411 1.00 0.72 C ATOM 220 CG1 ILE A 16 -0.201 0.061 -2.345 1.00 1.09 C ATOM 221 CG2 ILE A 16 1.073 0.878 -4.331 1.00 0.75 C ATOM 222 CD1 ILE A 16 0.215 1.380 -1.692 1.00 1.27 C ATOM 0 H ILE A 16 2.350 -1.889 -4.645 1.00 0.35 H new ATOM 0 HA ILE A 16 -0.188 -2.216 -3.574 1.00 0.38 H new ATOM 0 HB ILE A 16 1.765 -0.608 -2.933 1.00 0.72 H new ATOM 0 HG12 ILE A 16 -1.189 0.160 -2.796 1.00 1.09 H new ATOM 0 HG13 ILE A 16 -0.271 -0.725 -1.593 1.00 1.09 H new ATOM 0 HG21 ILE A 16 1.460 1.713 -3.747 1.00 0.75 H new ATOM 0 HG22 ILE A 16 1.797 0.606 -5.099 1.00 0.75 H new ATOM 0 HG23 ILE A 16 0.136 1.170 -4.804 1.00 0.75 H new ATOM 0 HD11 ILE A 16 -0.516 1.656 -0.932 1.00 1.27 H new ATOM 0 HD12 ILE A 16 1.195 1.263 -1.229 1.00 1.27 H new ATOM 0 HD13 ILE A 16 0.263 2.162 -2.450 1.00 1.27 H new ATOM 234 N ARG A 17 -0.348 -0.829 -6.463 1.00 0.58 N ATOM 235 CA ARG A 17 -1.304 -0.335 -7.499 1.00 1.00 C ATOM 236 C ARG A 17 -2.001 -1.519 -8.176 1.00 1.10 C ATOM 237 O ARG A 17 -3.198 -1.502 -8.384 1.00 1.30 O ATOM 238 CB ARG A 17 -0.537 0.472 -8.545 1.00 1.26 C ATOM 239 CG ARG A 17 -0.033 1.768 -7.905 1.00 1.35 C ATOM 240 CD ARG A 17 -1.022 2.896 -8.207 1.00 2.62 C ATOM 241 NE ARG A 17 -0.764 3.413 -9.580 1.00 2.02 N ATOM 242 CZ ARG A 17 -0.148 4.552 -9.730 1.00 2.33 C ATOM 243 NH1 ARG A 17 0.903 4.803 -8.997 1.00 2.50 N ATOM 244 NH2 ARG A 17 -0.602 5.405 -10.607 1.00 3.09 N ATOM 0 H ARG A 17 0.595 -1.028 -6.796 1.00 0.58 H new ATOM 0 HA ARG A 17 -2.056 0.295 -7.025 1.00 1.00 H new ATOM 0 HB2 ARG A 17 0.302 -0.109 -8.928 1.00 1.26 H new ATOM 0 HB3 ARG A 17 -1.183 0.698 -9.394 1.00 1.26 H new ATOM 0 HG2 ARG A 17 0.072 1.639 -6.828 1.00 1.35 H new ATOM 0 HG3 ARG A 17 0.954 2.020 -8.293 1.00 1.35 H new ATOM 0 HD2 ARG A 17 -2.046 2.530 -8.129 1.00 2.62 H new ATOM 0 HD3 ARG A 17 -0.913 3.698 -7.476 1.00 2.62 H new ATOM 0 HE ARG A 17 -1.067 2.880 -10.396 1.00 2.02 H new ATOM 0 HH11 ARG A 17 1.230 4.113 -8.320 1.00 2.50 H new ATOM 0 HH12 ARG A 17 1.397 5.689 -9.101 1.00 2.50 H new ATOM 0 HH21 ARG A 17 -1.427 5.176 -11.162 1.00 3.09 H new ATOM 0 HH22 ARG A 17 -0.132 6.301 -10.737 1.00 3.09 H new ATOM 258 N ARG A 18 -1.235 -2.523 -8.506 1.00 1.06 N ATOM 259 CA ARG A 18 -1.836 -3.718 -9.166 1.00 1.33 C ATOM 260 C ARG A 18 -2.450 -4.645 -8.113 1.00 1.10 C ATOM 261 O ARG A 18 -3.075 -5.634 -8.441 1.00 1.38 O ATOM 262 CB ARG A 18 -0.748 -4.467 -9.934 1.00 1.61 C ATOM 263 CG ARG A 18 -0.204 -3.564 -11.043 1.00 1.86 C ATOM 264 CD ARG A 18 -0.957 -3.857 -12.343 1.00 3.11 C ATOM 265 NE ARG A 18 -0.626 -5.238 -12.793 1.00 2.74 N ATOM 266 CZ ARG A 18 -1.060 -5.656 -13.951 1.00 3.91 C ATOM 267 NH1 ARG A 18 -1.637 -4.803 -14.753 1.00 5.02 N ATOM 268 NH2 ARG A 18 -0.903 -6.912 -14.268 1.00 4.29 N ATOM 0 H ARG A 18 -0.228 -2.569 -8.349 1.00 1.06 H new ATOM 0 HA ARG A 18 -2.618 -3.396 -9.853 1.00 1.33 H new ATOM 0 HB2 ARG A 18 0.056 -4.758 -9.258 1.00 1.61 H new ATOM 0 HB3 ARG A 18 -1.153 -5.384 -10.361 1.00 1.61 H new ATOM 0 HG2 ARG A 18 -0.324 -2.516 -10.767 1.00 1.86 H new ATOM 0 HG3 ARG A 18 0.863 -3.738 -11.180 1.00 1.86 H new ATOM 0 HD2 ARG A 18 -2.031 -3.759 -12.186 1.00 3.11 H new ATOM 0 HD3 ARG A 18 -0.680 -3.134 -13.110 1.00 3.11 H new ATOM 0 HE ARG A 18 -0.065 -5.851 -12.202 1.00 2.74 H new ATOM 0 HH11 ARG A 18 -1.742 -3.828 -14.471 1.00 5.02 H new ATOM 0 HH12 ARG A 18 -1.983 -5.111 -15.662 1.00 5.02 H new ATOM 0 HH21 ARG A 18 -0.447 -7.550 -13.615 1.00 4.29 H new ATOM 0 HH22 ARG A 18 -1.236 -7.256 -15.169 1.00 4.29 H new ATOM 282 N LEU A 19 -2.257 -4.304 -6.869 1.00 0.64 N ATOM 283 CA LEU A 19 -2.821 -5.153 -5.779 1.00 0.48 C ATOM 284 C LEU A 19 -4.347 -5.224 -5.904 1.00 0.40 C ATOM 285 O LEU A 19 -4.985 -6.070 -5.309 1.00 0.33 O ATOM 286 CB LEU A 19 -2.445 -4.543 -4.427 1.00 0.33 C ATOM 287 CG LEU A 19 -2.616 -5.598 -3.332 1.00 0.59 C ATOM 288 CD1 LEU A 19 -1.272 -6.281 -3.074 1.00 0.79 C ATOM 289 CD2 LEU A 19 -3.090 -4.915 -2.047 1.00 0.76 C ATOM 0 H LEU A 19 -1.738 -3.482 -6.560 1.00 0.64 H new ATOM 0 HA LEU A 19 -2.414 -6.161 -5.857 1.00 0.48 H new ATOM 0 HB2 LEU A 19 -1.414 -4.188 -4.449 1.00 0.33 H new ATOM 0 HB3 LEU A 19 -3.075 -3.679 -4.217 1.00 0.33 H new ATOM 0 HG LEU A 19 -3.349 -6.340 -3.647 1.00 0.59 H new ATOM 0 HD11 LEU A 19 -1.390 -7.033 -2.294 1.00 0.79 H new ATOM 0 HD12 LEU A 19 -0.925 -6.759 -3.990 1.00 0.79 H new ATOM 0 HD13 LEU A 19 -0.542 -5.538 -2.754 1.00 0.79 H new ATOM 0 HD21 LEU A 19 -3.214 -5.662 -1.263 1.00 0.76 H new ATOM 0 HD22 LEU A 19 -2.351 -4.178 -1.733 1.00 0.76 H new ATOM 0 HD23 LEU A 19 -4.043 -4.419 -2.229 1.00 0.76 H new ATOM 301 N LEU A 20 -4.900 -4.334 -6.682 1.00 0.54 N ATOM 302 CA LEU A 20 -6.382 -4.334 -6.861 1.00 0.49 C ATOM 303 C LEU A 20 -6.793 -5.413 -7.869 1.00 0.53 C ATOM 304 O LEU A 20 -7.948 -5.778 -7.956 1.00 0.66 O ATOM 305 CB LEU A 20 -6.824 -2.964 -7.374 1.00 0.55 C ATOM 306 CG LEU A 20 -6.536 -1.911 -6.302 1.00 0.42 C ATOM 307 CD1 LEU A 20 -6.219 -0.576 -6.980 1.00 0.57 C ATOM 308 CD2 LEU A 20 -7.771 -1.744 -5.416 1.00 0.25 C ATOM 0 H LEU A 20 -4.396 -3.612 -7.198 1.00 0.54 H new ATOM 0 HA LEU A 20 -6.859 -4.545 -5.904 1.00 0.49 H new ATOM 0 HB2 LEU A 20 -6.294 -2.718 -8.294 1.00 0.55 H new ATOM 0 HB3 LEU A 20 -7.888 -2.977 -7.612 1.00 0.55 H new ATOM 0 HG LEU A 20 -5.687 -2.226 -5.695 1.00 0.42 H new ATOM 0 HD11 LEU A 20 -6.013 0.178 -6.220 1.00 0.57 H new ATOM 0 HD12 LEU A 20 -5.346 -0.692 -7.622 1.00 0.57 H new ATOM 0 HD13 LEU A 20 -7.072 -0.262 -7.581 1.00 0.57 H new ATOM 0 HD21 LEU A 20 -7.571 -0.995 -4.650 1.00 0.25 H new ATOM 0 HD22 LEU A 20 -8.616 -1.423 -6.026 1.00 0.25 H new ATOM 0 HD23 LEU A 20 -8.008 -2.695 -4.939 1.00 0.25 H new ATOM 320 N ALA A 21 -5.834 -5.901 -8.609 1.00 0.52 N ATOM 321 CA ALA A 21 -6.150 -6.956 -9.616 1.00 0.59 C ATOM 322 C ALA A 21 -5.874 -8.345 -9.032 1.00 0.55 C ATOM 323 O ALA A 21 -6.508 -9.313 -9.403 1.00 0.75 O ATOM 324 CB ALA A 21 -5.279 -6.742 -10.853 1.00 0.68 C ATOM 0 H ALA A 21 -4.855 -5.619 -8.562 1.00 0.52 H new ATOM 0 HA ALA A 21 -7.204 -6.891 -9.886 1.00 0.59 H new ATOM 0 HB1 ALA A 21 -5.504 -7.509 -11.594 1.00 0.68 H new ATOM 0 HB2 ALA A 21 -5.483 -5.758 -11.276 1.00 0.68 H new ATOM 0 HB3 ALA A 21 -4.227 -6.805 -10.573 1.00 0.68 H new ATOM 330 N GLU A 22 -4.934 -8.413 -8.131 1.00 0.39 N ATOM 331 CA GLU A 22 -4.604 -9.732 -7.513 1.00 0.35 C ATOM 332 C GLU A 22 -5.799 -10.253 -6.708 1.00 0.35 C ATOM 333 O GLU A 22 -6.171 -11.404 -6.819 1.00 0.42 O ATOM 334 CB GLU A 22 -3.400 -9.564 -6.588 1.00 0.28 C ATOM 335 CG GLU A 22 -3.231 -10.834 -5.751 1.00 0.57 C ATOM 336 CD GLU A 22 -1.807 -10.887 -5.194 1.00 0.83 C ATOM 337 OE1 GLU A 22 -1.496 -9.998 -4.419 1.00 1.89 O ATOM 338 OE2 GLU A 22 -1.112 -11.814 -5.576 1.00 1.08 O ATOM 0 H GLU A 22 -4.383 -7.622 -7.797 1.00 0.39 H new ATOM 0 HA GLU A 22 -4.371 -10.449 -8.300 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -2.500 -9.377 -7.173 1.00 0.28 H new ATOM 0 HB3 GLU A 22 -3.543 -8.701 -5.938 1.00 0.28 H new ATOM 0 HG2 GLU A 22 -3.954 -10.844 -4.935 1.00 0.57 H new ATOM 0 HG3 GLU A 22 -3.428 -11.715 -6.362 1.00 0.57 H new ATOM 345 N HIS A 23 -6.375 -9.393 -5.913 1.00 0.35 N ATOM 346 CA HIS A 23 -7.546 -9.822 -5.094 1.00 0.39 C ATOM 347 C HIS A 23 -8.852 -9.483 -5.820 1.00 0.48 C ATOM 348 O HIS A 23 -9.927 -9.633 -5.272 1.00 0.39 O ATOM 349 CB HIS A 23 -7.510 -9.098 -3.748 1.00 0.31 C ATOM 350 CG HIS A 23 -6.069 -9.056 -3.235 1.00 0.10 C ATOM 351 ND1 HIS A 23 -5.364 -10.064 -2.991 1.00 0.26 N ATOM 352 CD2 HIS A 23 -5.268 -7.970 -2.939 1.00 0.14 C ATOM 353 CE1 HIS A 23 -4.210 -9.730 -2.576 1.00 0.33 C ATOM 354 NE2 HIS A 23 -4.058 -8.410 -2.511 1.00 0.31 N ATOM 0 H HIS A 23 -6.090 -8.421 -5.795 1.00 0.35 H new ATOM 0 HA HIS A 23 -7.498 -10.900 -4.938 1.00 0.39 H new ATOM 0 HB2 HIS A 23 -7.899 -8.086 -3.856 1.00 0.31 H new ATOM 0 HB3 HIS A 23 -8.149 -9.610 -3.029 1.00 0.31 H new ATOM 0 HD1 HIS A 23 -5.676 -11.028 -3.110 1.00 0.26 H new ATOM 0 HD2 HIS A 23 -5.559 -6.934 -3.033 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -3.440 -10.438 -2.307 1.00 0.33 H new ATOM 362 N ASN A 24 -8.730 -9.035 -7.038 1.00 0.74 N ATOM 363 CA ASN A 24 -9.955 -8.680 -7.813 1.00 0.86 C ATOM 364 C ASN A 24 -10.862 -7.769 -6.978 1.00 0.68 C ATOM 365 O ASN A 24 -12.005 -8.094 -6.722 1.00 0.59 O ATOM 366 CB ASN A 24 -10.709 -9.960 -8.171 1.00 0.98 C ATOM 367 CG ASN A 24 -9.973 -10.679 -9.303 1.00 1.54 C ATOM 368 OD1 ASN A 24 -10.419 -10.698 -10.434 1.00 1.64 O ATOM 369 ND2 ASN A 24 -8.846 -11.283 -9.044 1.00 2.51 N ATOM 0 H ASN A 24 -7.846 -8.900 -7.528 1.00 0.74 H new ATOM 0 HA ASN A 24 -9.665 -8.153 -8.722 1.00 0.86 H new ATOM 0 HB2 ASN A 24 -10.782 -10.609 -7.299 1.00 0.98 H new ATOM 0 HB3 ASN A 24 -11.728 -9.722 -8.477 1.00 0.98 H new ATOM 0 HD21 ASN A 24 -8.344 -11.768 -9.788 1.00 2.51 H new ATOM 0 HD22 ASN A 24 -8.467 -11.271 -8.097 1.00 2.51 H new ATOM 376 N LEU A 25 -10.326 -6.646 -6.573 1.00 0.69 N ATOM 377 CA LEU A 25 -11.134 -5.693 -5.753 1.00 0.60 C ATOM 378 C LEU A 25 -10.902 -4.257 -6.234 1.00 0.86 C ATOM 379 O LEU A 25 -9.777 -3.834 -6.411 1.00 1.18 O ATOM 380 CB LEU A 25 -10.714 -5.812 -4.288 1.00 0.75 C ATOM 381 CG LEU A 25 -11.549 -6.902 -3.613 1.00 0.92 C ATOM 382 CD1 LEU A 25 -10.759 -7.488 -2.441 1.00 1.40 C ATOM 383 CD2 LEU A 25 -12.848 -6.289 -3.088 1.00 0.75 C ATOM 0 H LEU A 25 -9.371 -6.349 -6.773 1.00 0.69 H new ATOM 0 HA LEU A 25 -12.191 -5.936 -5.858 1.00 0.60 H new ATOM 0 HB2 LEU A 25 -9.654 -6.055 -4.220 1.00 0.75 H new ATOM 0 HB3 LEU A 25 -10.857 -4.859 -3.778 1.00 0.75 H new ATOM 0 HG LEU A 25 -11.778 -7.688 -4.332 1.00 0.92 H new ATOM 0 HD11 LEU A 25 -11.350 -8.265 -1.956 1.00 1.40 H new ATOM 0 HD12 LEU A 25 -9.827 -7.917 -2.809 1.00 1.40 H new ATOM 0 HD13 LEU A 25 -10.537 -6.700 -1.722 1.00 1.40 H new ATOM 0 HD21 LEU A 25 -13.446 -7.062 -2.606 1.00 0.75 H new ATOM 0 HD22 LEU A 25 -12.615 -5.507 -2.365 1.00 0.75 H new ATOM 0 HD23 LEU A 25 -13.410 -5.860 -3.918 1.00 0.75 H new ATOM 395 N ASP A 26 -11.973 -3.540 -6.435 1.00 0.99 N ATOM 396 CA ASP A 26 -11.833 -2.131 -6.906 1.00 1.39 C ATOM 397 C ASP A 26 -11.737 -1.180 -5.708 1.00 1.21 C ATOM 398 O ASP A 26 -12.417 -1.356 -4.716 1.00 1.25 O ATOM 399 CB ASP A 26 -13.052 -1.764 -7.752 1.00 1.82 C ATOM 400 CG ASP A 26 -12.885 -2.345 -9.156 1.00 2.55 C ATOM 401 OD1 ASP A 26 -12.064 -1.799 -9.875 1.00 3.61 O ATOM 402 OD2 ASP A 26 -13.589 -3.303 -9.433 1.00 2.31 O ATOM 0 H ASP A 26 -12.930 -3.863 -6.296 1.00 0.99 H new ATOM 0 HA ASP A 26 -10.925 -2.039 -7.502 1.00 1.39 H new ATOM 0 HB2 ASP A 26 -13.960 -2.153 -7.291 1.00 1.82 H new ATOM 0 HB3 ASP A 26 -13.160 -0.681 -7.805 1.00 1.82 H new ATOM 407 N ALA A 27 -10.894 -0.192 -5.826 1.00 1.09 N ATOM 408 CA ALA A 27 -10.741 0.779 -4.703 1.00 0.93 C ATOM 409 C ALA A 27 -11.944 1.727 -4.658 1.00 0.92 C ATOM 410 O ALA A 27 -12.162 2.411 -3.677 1.00 0.82 O ATOM 411 CB ALA A 27 -9.463 1.588 -4.914 1.00 1.05 C ATOM 0 H ALA A 27 -10.309 -0.014 -6.642 1.00 1.09 H new ATOM 0 HA ALA A 27 -10.685 0.234 -3.761 1.00 0.93 H new ATOM 0 HB1 ALA A 27 -9.344 2.300 -4.097 1.00 1.05 H new ATOM 0 HB2 ALA A 27 -8.606 0.915 -4.936 1.00 1.05 H new ATOM 0 HB3 ALA A 27 -9.526 2.127 -5.859 1.00 1.05 H new ATOM 417 N SER A 28 -12.700 1.745 -5.722 1.00 1.03 N ATOM 418 CA SER A 28 -13.893 2.641 -5.758 1.00 1.03 C ATOM 419 C SER A 28 -14.820 2.337 -4.577 1.00 0.91 C ATOM 420 O SER A 28 -15.340 3.234 -3.945 1.00 0.98 O ATOM 421 CB SER A 28 -14.646 2.415 -7.068 1.00 1.21 C ATOM 422 OG SER A 28 -15.602 1.414 -6.751 1.00 0.96 O ATOM 0 H SER A 28 -12.547 1.185 -6.560 1.00 1.03 H new ATOM 0 HA SER A 28 -13.566 3.678 -5.690 1.00 1.03 H new ATOM 0 HB2 SER A 28 -15.127 3.330 -7.414 1.00 1.21 H new ATOM 0 HB3 SER A 28 -13.975 2.088 -7.862 1.00 1.21 H new ATOM 0 HG SER A 28 -16.136 1.208 -7.546 1.00 0.96 H new ATOM 428 N ALA A 29 -15.005 1.073 -4.304 1.00 0.85 N ATOM 429 CA ALA A 29 -15.894 0.692 -3.167 1.00 0.88 C ATOM 430 C ALA A 29 -15.239 1.067 -1.833 1.00 0.71 C ATOM 431 O ALA A 29 -15.908 1.454 -0.898 1.00 0.72 O ATOM 432 CB ALA A 29 -16.138 -0.816 -3.208 1.00 1.02 C ATOM 0 H ALA A 29 -14.584 0.295 -4.812 1.00 0.85 H new ATOM 0 HA ALA A 29 -16.840 1.226 -3.257 1.00 0.88 H new ATOM 0 HB1 ALA A 29 -16.787 -1.102 -2.380 1.00 1.02 H new ATOM 0 HB2 ALA A 29 -16.615 -1.082 -4.151 1.00 1.02 H new ATOM 0 HB3 ALA A 29 -15.187 -1.341 -3.122 1.00 1.02 H new ATOM 438 N ILE A 30 -13.940 0.943 -1.778 1.00 0.67 N ATOM 439 CA ILE A 30 -13.226 1.287 -0.513 1.00 0.61 C ATOM 440 C ILE A 30 -13.130 2.809 -0.363 1.00 0.55 C ATOM 441 O ILE A 30 -12.429 3.467 -1.107 1.00 0.80 O ATOM 442 CB ILE A 30 -11.813 0.685 -0.557 1.00 0.55 C ATOM 443 CG1 ILE A 30 -11.900 -0.804 -0.951 1.00 0.61 C ATOM 444 CG2 ILE A 30 -11.138 0.831 0.822 1.00 0.63 C ATOM 445 CD1 ILE A 30 -12.906 -1.528 -0.046 1.00 0.78 C ATOM 0 H ILE A 30 -13.348 0.622 -2.544 1.00 0.67 H new ATOM 0 HA ILE A 30 -13.776 0.882 0.336 1.00 0.61 H new ATOM 0 HB ILE A 30 -11.215 1.216 -1.298 1.00 0.55 H new ATOM 0 HG12 ILE A 30 -12.205 -0.896 -1.994 1.00 0.61 H new ATOM 0 HG13 ILE A 30 -10.918 -1.270 -0.863 1.00 0.61 H new ATOM 0 HG21 ILE A 30 -10.137 0.402 0.784 1.00 0.63 H new ATOM 0 HG22 ILE A 30 -11.071 1.887 1.084 1.00 0.63 H new ATOM 0 HG23 ILE A 30 -11.729 0.307 1.574 1.00 0.63 H new ATOM 0 HD11 ILE A 30 -12.961 -2.579 -0.331 1.00 0.78 H new ATOM 0 HD12 ILE A 30 -12.583 -1.450 0.992 1.00 0.78 H new ATOM 0 HD13 ILE A 30 -13.889 -1.070 -0.156 1.00 0.78 H new ATOM 457 N LYS A 31 -13.838 3.336 0.598 1.00 0.90 N ATOM 458 CA LYS A 31 -13.802 4.813 0.811 1.00 0.95 C ATOM 459 C LYS A 31 -12.398 5.253 1.239 1.00 0.97 C ATOM 460 O LYS A 31 -11.887 4.811 2.249 1.00 1.18 O ATOM 461 CB LYS A 31 -14.807 5.185 1.899 1.00 1.24 C ATOM 462 CG LYS A 31 -15.897 4.113 1.965 1.00 2.14 C ATOM 463 CD LYS A 31 -17.117 4.682 2.691 1.00 2.37 C ATOM 464 CE LYS A 31 -16.686 5.206 4.063 1.00 1.59 C ATOM 465 NZ LYS A 31 -17.832 5.181 5.015 1.00 2.68 N ATOM 0 H LYS A 31 -14.435 2.815 1.240 1.00 0.90 H new ATOM 0 HA LYS A 31 -14.059 5.317 -0.121 1.00 0.95 H new ATOM 0 HB2 LYS A 31 -14.304 5.269 2.862 1.00 1.24 H new ATOM 0 HB3 LYS A 31 -15.249 6.158 1.685 1.00 1.24 H new ATOM 0 HG2 LYS A 31 -16.173 3.795 0.960 1.00 2.14 H new ATOM 0 HG3 LYS A 31 -15.526 3.231 2.488 1.00 2.14 H new ATOM 0 HD2 LYS A 31 -17.562 5.486 2.105 1.00 2.37 H new ATOM 0 HD3 LYS A 31 -17.879 3.911 2.806 1.00 2.37 H new ATOM 0 HE2 LYS A 31 -15.870 4.597 4.451 1.00 1.59 H new ATOM 0 HE3 LYS A 31 -16.307 6.224 3.968 1.00 1.59 H new ATOM 0 HZ1 LYS A 31 -17.522 5.540 5.941 1.00 2.68 H new ATOM 0 HZ2 LYS A 31 -18.599 5.781 4.650 1.00 2.68 H new ATOM 0 HZ3 LYS A 31 -18.175 4.205 5.119 1.00 2.68 H new ATOM 479 N GLY A 32 -11.806 6.118 0.460 1.00 0.83 N ATOM 480 CA GLY A 32 -10.438 6.599 0.804 1.00 0.90 C ATOM 481 C GLY A 32 -10.515 7.936 1.546 1.00 0.97 C ATOM 482 O GLY A 32 -11.210 8.840 1.128 1.00 1.24 O ATOM 0 H GLY A 32 -12.207 6.509 -0.393 1.00 0.83 H new ATOM 0 HA2 GLY A 32 -9.931 5.860 1.424 1.00 0.90 H new ATOM 0 HA3 GLY A 32 -9.846 6.713 -0.104 1.00 0.90 H new ATOM 486 N THR A 33 -9.800 8.030 2.632 1.00 0.79 N ATOM 487 CA THR A 33 -9.820 9.303 3.414 1.00 0.86 C ATOM 488 C THR A 33 -8.893 10.335 2.767 1.00 1.22 C ATOM 489 O THR A 33 -9.342 11.336 2.243 1.00 2.30 O ATOM 490 CB THR A 33 -9.351 9.020 4.843 1.00 0.56 C ATOM 491 OG1 THR A 33 -8.247 8.133 4.695 1.00 0.53 O ATOM 492 CG2 THR A 33 -10.397 8.234 5.631 1.00 1.39 C ATOM 0 H THR A 33 -9.208 7.291 3.011 1.00 0.79 H new ATOM 0 HA THR A 33 -10.835 9.701 3.428 1.00 0.86 H new ATOM 0 HB THR A 33 -9.138 9.958 5.357 1.00 0.56 H new ATOM 0 HG1 THR A 33 -7.889 7.906 5.579 1.00 0.53 H new ATOM 0 HG21 THR A 33 -10.030 8.051 6.641 1.00 1.39 H new ATOM 0 HG22 THR A 33 -11.323 8.808 5.680 1.00 1.39 H new ATOM 0 HG23 THR A 33 -10.586 7.282 5.136 1.00 1.39 H new ATOM 500 N GLY A 34 -7.616 10.072 2.817 1.00 0.87 N ATOM 501 CA GLY A 34 -6.647 11.026 2.209 1.00 1.39 C ATOM 502 C GLY A 34 -6.934 12.453 2.682 1.00 1.66 C ATOM 503 O GLY A 34 -7.728 12.664 3.576 1.00 1.68 O ATOM 0 H GLY A 34 -7.204 9.245 3.249 1.00 0.87 H new ATOM 0 HA2 GLY A 34 -5.630 10.744 2.481 1.00 1.39 H new ATOM 0 HA3 GLY A 34 -6.712 10.977 1.122 1.00 1.39 H new ATOM 507 N VAL A 35 -6.280 13.401 2.070 1.00 2.25 N ATOM 508 CA VAL A 35 -6.504 14.822 2.471 1.00 2.55 C ATOM 509 C VAL A 35 -7.895 15.285 2.027 1.00 3.23 C ATOM 510 O VAL A 35 -8.535 16.065 2.703 1.00 4.48 O ATOM 511 CB VAL A 35 -5.440 15.700 1.814 1.00 3.10 C ATOM 512 CG1 VAL A 35 -5.862 17.167 1.918 1.00 3.58 C ATOM 513 CG2 VAL A 35 -4.108 15.506 2.543 1.00 2.91 C ATOM 0 H VAL A 35 -5.607 13.258 1.317 1.00 2.25 H new ATOM 0 HA VAL A 35 -6.436 14.904 3.556 1.00 2.55 H new ATOM 0 HB VAL A 35 -5.330 15.423 0.766 1.00 3.10 H new ATOM 0 HG11 VAL A 35 -5.106 17.797 1.450 1.00 3.58 H new ATOM 0 HG12 VAL A 35 -6.816 17.308 1.410 1.00 3.58 H new ATOM 0 HG13 VAL A 35 -5.965 17.442 2.968 1.00 3.58 H new ATOM 0 HG21 VAL A 35 -3.345 16.130 2.078 1.00 2.91 H new ATOM 0 HG22 VAL A 35 -4.221 15.790 3.589 1.00 2.91 H new ATOM 0 HG23 VAL A 35 -3.808 14.460 2.481 1.00 2.91 H new ATOM 523 N GLY A 36 -8.327 14.791 0.893 1.00 2.64 N ATOM 524 CA GLY A 36 -9.675 15.183 0.378 1.00 3.31 C ATOM 525 C GLY A 36 -10.462 13.946 -0.066 1.00 3.18 C ATOM 526 O GLY A 36 -11.638 14.030 -0.359 1.00 3.96 O ATOM 0 H GLY A 36 -7.809 14.138 0.305 1.00 2.64 H new ATOM 0 HA2 GLY A 36 -10.227 15.713 1.154 1.00 3.31 H new ATOM 0 HA3 GLY A 36 -9.564 15.871 -0.460 1.00 3.31 H new ATOM 530 N GLY A 37 -9.796 12.822 -0.106 1.00 2.26 N ATOM 531 CA GLY A 37 -10.491 11.572 -0.529 1.00 2.13 C ATOM 532 C GLY A 37 -9.549 10.687 -1.347 1.00 1.87 C ATOM 533 O GLY A 37 -9.946 10.099 -2.334 1.00 1.78 O ATOM 0 H GLY A 37 -8.810 12.716 0.134 1.00 2.26 H new ATOM 0 HA2 GLY A 37 -10.840 11.028 0.349 1.00 2.13 H new ATOM 0 HA3 GLY A 37 -11.372 11.821 -1.121 1.00 2.13 H new ATOM 537 N ARG A 38 -8.318 10.609 -0.919 1.00 1.76 N ATOM 538 CA ARG A 38 -7.334 9.766 -1.661 1.00 1.52 C ATOM 539 C ARG A 38 -7.227 8.383 -1.011 1.00 1.27 C ATOM 540 O ARG A 38 -7.570 8.206 0.141 1.00 1.56 O ATOM 541 CB ARG A 38 -5.968 10.449 -1.633 1.00 1.58 C ATOM 542 CG ARG A 38 -6.161 11.962 -1.771 1.00 2.68 C ATOM 543 CD ARG A 38 -4.987 12.547 -2.559 1.00 2.45 C ATOM 544 NE ARG A 38 -5.237 12.353 -4.014 1.00 3.16 N ATOM 545 CZ ARG A 38 -4.256 12.517 -4.860 1.00 2.92 C ATOM 546 NH1 ARG A 38 -3.726 13.703 -4.989 1.00 3.31 N ATOM 547 NH2 ARG A 38 -3.839 11.490 -5.549 1.00 2.82 N ATOM 0 H ARG A 38 -7.952 11.087 -0.096 1.00 1.76 H new ATOM 0 HA ARG A 38 -7.669 9.647 -2.691 1.00 1.52 H new ATOM 0 HB2 ARG A 38 -5.452 10.219 -0.701 1.00 1.58 H new ATOM 0 HB3 ARG A 38 -5.343 10.074 -2.444 1.00 1.58 H new ATOM 0 HG2 ARG A 38 -7.100 12.176 -2.281 1.00 2.68 H new ATOM 0 HG3 ARG A 38 -6.220 12.425 -0.786 1.00 2.68 H new ATOM 0 HD2 ARG A 38 -4.874 13.608 -2.334 1.00 2.45 H new ATOM 0 HD3 ARG A 38 -4.057 12.058 -2.268 1.00 2.45 H new ATOM 0 HE ARG A 38 -6.166 12.094 -4.347 1.00 3.16 H new ATOM 0 HH11 ARG A 38 -4.079 14.482 -4.434 1.00 3.31 H new ATOM 0 HH12 ARG A 38 -2.959 13.850 -5.645 1.00 3.31 H new ATOM 0 HH21 ARG A 38 -4.278 10.578 -5.422 1.00 2.82 H new ATOM 0 HH22 ARG A 38 -3.074 11.599 -6.215 1.00 2.82 H new ATOM 561 N LEU A 39 -6.751 7.430 -1.767 1.00 0.80 N ATOM 562 CA LEU A 39 -6.613 6.050 -1.211 1.00 0.63 C ATOM 563 C LEU A 39 -5.177 5.814 -0.730 1.00 0.62 C ATOM 564 O LEU A 39 -4.253 6.455 -1.188 1.00 1.20 O ATOM 565 CB LEU A 39 -6.958 5.038 -2.303 1.00 0.58 C ATOM 566 CG LEU A 39 -7.363 3.714 -1.651 1.00 0.73 C ATOM 567 CD1 LEU A 39 -8.875 3.710 -1.418 1.00 0.77 C ATOM 568 CD2 LEU A 39 -6.995 2.559 -2.584 1.00 0.97 C ATOM 0 H LEU A 39 -6.454 7.544 -2.736 1.00 0.80 H new ATOM 0 HA LEU A 39 -7.290 5.932 -0.365 1.00 0.63 H new ATOM 0 HB2 LEU A 39 -7.771 5.416 -2.922 1.00 0.58 H new ATOM 0 HB3 LEU A 39 -6.101 4.887 -2.960 1.00 0.58 H new ATOM 0 HG LEU A 39 -6.843 3.598 -0.700 1.00 0.73 H new ATOM 0 HD11 LEU A 39 -9.169 2.769 -0.954 1.00 0.77 H new ATOM 0 HD12 LEU A 39 -9.144 4.538 -0.762 1.00 0.77 H new ATOM 0 HD13 LEU A 39 -9.390 3.820 -2.372 1.00 0.77 H new ATOM 0 HD21 LEU A 39 -7.282 1.614 -2.123 1.00 0.97 H new ATOM 0 HD22 LEU A 39 -7.521 2.675 -3.532 1.00 0.97 H new ATOM 0 HD23 LEU A 39 -5.920 2.564 -2.763 1.00 0.97 H new ATOM 580 N THR A 40 -5.023 4.897 0.186 1.00 0.47 N ATOM 581 CA THR A 40 -3.655 4.604 0.708 1.00 0.30 C ATOM 582 C THR A 40 -3.511 3.106 0.997 1.00 0.39 C ATOM 583 O THR A 40 -4.192 2.289 0.409 1.00 0.52 O ATOM 584 CB THR A 40 -3.430 5.396 1.999 1.00 0.30 C ATOM 585 OG1 THR A 40 -4.320 4.810 2.946 1.00 0.40 O ATOM 586 CG2 THR A 40 -3.892 6.843 1.855 1.00 0.44 C ATOM 0 H THR A 40 -5.776 4.342 0.593 1.00 0.47 H new ATOM 0 HA THR A 40 -2.916 4.893 -0.039 1.00 0.30 H new ATOM 0 HB THR A 40 -2.374 5.376 2.268 1.00 0.30 H new ATOM 0 HG1 THR A 40 -5.123 5.366 3.028 1.00 0.40 H new ATOM 0 HG21 THR A 40 -3.717 7.375 2.790 1.00 0.44 H new ATOM 0 HG22 THR A 40 -3.333 7.325 1.053 1.00 0.44 H new ATOM 0 HG23 THR A 40 -4.956 6.863 1.619 1.00 0.44 H new ATOM 594 N ARG A 41 -2.625 2.777 1.898 1.00 0.57 N ATOM 595 CA ARG A 41 -2.425 1.337 2.236 1.00 0.71 C ATOM 596 C ARG A 41 -3.269 0.958 3.457 1.00 0.53 C ATOM 597 O ARG A 41 -3.876 -0.094 3.493 1.00 0.31 O ATOM 598 CB ARG A 41 -0.948 1.097 2.544 1.00 1.02 C ATOM 599 CG ARG A 41 -0.743 -0.376 2.906 1.00 1.41 C ATOM 600 CD ARG A 41 -0.549 -0.499 4.418 1.00 2.53 C ATOM 601 NE ARG A 41 0.806 0.006 4.777 1.00 3.21 N ATOM 602 CZ ARG A 41 1.384 -0.427 5.863 1.00 3.70 C ATOM 603 NH1 ARG A 41 2.095 -1.520 5.806 1.00 3.13 N ATOM 604 NH2 ARG A 41 1.235 0.248 6.970 1.00 4.90 N ATOM 0 H ARG A 41 -2.037 3.434 2.410 1.00 0.57 H new ATOM 0 HA ARG A 41 -2.734 0.723 1.390 1.00 0.71 H new ATOM 0 HB2 ARG A 41 -0.337 1.360 1.681 1.00 1.02 H new ATOM 0 HB3 ARG A 41 -0.628 1.735 3.368 1.00 1.02 H new ATOM 0 HG2 ARG A 41 -1.604 -0.964 2.589 1.00 1.41 H new ATOM 0 HG3 ARG A 41 0.126 -0.774 2.382 1.00 1.41 H new ATOM 0 HD2 ARG A 41 -1.315 0.072 4.943 1.00 2.53 H new ATOM 0 HD3 ARG A 41 -0.658 -1.538 4.728 1.00 2.53 H new ATOM 0 HE ARG A 41 1.277 0.684 4.179 1.00 3.21 H new ATOM 0 HH11 ARG A 41 2.191 -2.020 4.922 1.00 3.13 H new ATOM 0 HH12 ARG A 41 2.554 -1.874 6.645 1.00 3.13 H new ATOM 0 HH21 ARG A 41 0.674 1.100 6.976 1.00 4.90 H new ATOM 0 HH22 ARG A 41 1.680 -0.076 7.829 1.00 4.90 H new ATOM 618 N GLU A 42 -3.290 1.827 4.431 1.00 0.66 N ATOM 619 CA GLU A 42 -4.089 1.534 5.657 1.00 0.57 C ATOM 620 C GLU A 42 -5.580 1.462 5.313 1.00 0.44 C ATOM 621 O GLU A 42 -6.344 0.800 5.988 1.00 0.88 O ATOM 622 CB GLU A 42 -3.856 2.644 6.682 1.00 0.70 C ATOM 623 CG GLU A 42 -2.351 2.836 6.880 1.00 0.55 C ATOM 624 CD GLU A 42 -1.833 3.855 5.863 1.00 1.77 C ATOM 625 OE1 GLU A 42 -2.283 4.985 5.952 1.00 2.44 O ATOM 626 OE2 GLU A 42 -1.016 3.446 5.055 1.00 2.80 O ATOM 0 H GLU A 42 -2.794 2.718 4.433 1.00 0.66 H new ATOM 0 HA GLU A 42 -3.776 0.574 6.069 1.00 0.57 H new ATOM 0 HB2 GLU A 42 -4.312 3.573 6.340 1.00 0.70 H new ATOM 0 HB3 GLU A 42 -4.330 2.386 7.629 1.00 0.70 H new ATOM 0 HG2 GLU A 42 -2.147 3.181 7.894 1.00 0.55 H new ATOM 0 HG3 GLU A 42 -1.832 1.885 6.756 1.00 0.55 H new ATOM 633 N ASP A 43 -5.961 2.145 4.270 1.00 0.52 N ATOM 634 CA ASP A 43 -7.398 2.128 3.868 1.00 0.36 C ATOM 635 C ASP A 43 -7.776 0.749 3.317 1.00 0.41 C ATOM 636 O ASP A 43 -8.634 0.077 3.853 1.00 0.59 O ATOM 637 CB ASP A 43 -7.629 3.188 2.792 1.00 0.34 C ATOM 638 CG ASP A 43 -7.561 4.577 3.429 1.00 0.32 C ATOM 639 OD1 ASP A 43 -6.558 4.828 4.076 1.00 1.42 O ATOM 640 OD2 ASP A 43 -8.517 5.310 3.232 1.00 1.21 O ATOM 0 H ASP A 43 -5.348 2.710 3.682 1.00 0.52 H new ATOM 0 HA ASP A 43 -8.018 2.342 4.739 1.00 0.36 H new ATOM 0 HB2 ASP A 43 -6.877 3.097 2.008 1.00 0.34 H new ATOM 0 HB3 ASP A 43 -8.600 3.039 2.320 1.00 0.34 H new ATOM 645 N VAL A 44 -7.125 0.357 2.256 1.00 0.38 N ATOM 646 CA VAL A 44 -7.432 -0.976 1.660 1.00 0.41 C ATOM 647 C VAL A 44 -7.238 -2.077 2.707 1.00 0.41 C ATOM 648 O VAL A 44 -7.827 -3.136 2.614 1.00 0.36 O ATOM 649 CB VAL A 44 -6.495 -1.221 0.478 1.00 0.60 C ATOM 650 CG1 VAL A 44 -6.737 -2.627 -0.073 1.00 0.89 C ATOM 651 CG2 VAL A 44 -6.786 -0.195 -0.618 1.00 0.47 C ATOM 0 H VAL A 44 -6.401 0.895 1.780 1.00 0.38 H new ATOM 0 HA VAL A 44 -8.468 -0.992 1.321 1.00 0.41 H new ATOM 0 HB VAL A 44 -5.459 -1.126 0.805 1.00 0.60 H new ATOM 0 HG11 VAL A 44 -6.071 -2.807 -0.917 1.00 0.89 H new ATOM 0 HG12 VAL A 44 -6.541 -3.362 0.707 1.00 0.89 H new ATOM 0 HG13 VAL A 44 -7.772 -2.715 -0.403 1.00 0.89 H new ATOM 0 HG21 VAL A 44 -6.119 -0.366 -1.463 1.00 0.47 H new ATOM 0 HG22 VAL A 44 -7.821 -0.296 -0.946 1.00 0.47 H new ATOM 0 HG23 VAL A 44 -6.626 0.810 -0.228 1.00 0.47 H new ATOM 661 N GLU A 45 -6.413 -1.803 3.681 1.00 0.55 N ATOM 662 CA GLU A 45 -6.169 -2.822 4.745 1.00 0.71 C ATOM 663 C GLU A 45 -7.432 -3.013 5.592 1.00 0.84 C ATOM 664 O GLU A 45 -7.686 -4.088 6.098 1.00 1.08 O ATOM 665 CB GLU A 45 -5.024 -2.349 5.638 1.00 0.77 C ATOM 666 CG GLU A 45 -4.378 -3.562 6.310 1.00 0.77 C ATOM 667 CD GLU A 45 -3.288 -3.084 7.273 1.00 1.14 C ATOM 668 OE1 GLU A 45 -3.217 -1.880 7.454 1.00 1.77 O ATOM 669 OE2 GLU A 45 -2.590 -3.950 7.772 1.00 1.52 O ATOM 0 H GLU A 45 -5.901 -0.927 3.787 1.00 0.55 H new ATOM 0 HA GLU A 45 -5.909 -3.773 4.279 1.00 0.71 H new ATOM 0 HB2 GLU A 45 -4.285 -1.809 5.047 1.00 0.77 H new ATOM 0 HB3 GLU A 45 -5.397 -1.656 6.392 1.00 0.77 H new ATOM 0 HG2 GLU A 45 -5.130 -4.137 6.850 1.00 0.77 H new ATOM 0 HG3 GLU A 45 -3.950 -4.224 5.558 1.00 0.77 H new ATOM 676 N LYS A 46 -8.196 -1.963 5.727 1.00 0.84 N ATOM 677 CA LYS A 46 -9.447 -2.064 6.534 1.00 1.07 C ATOM 678 C LYS A 46 -10.527 -2.805 5.741 1.00 0.91 C ATOM 679 O LYS A 46 -11.706 -2.620 5.970 1.00 1.38 O ATOM 680 CB LYS A 46 -9.938 -0.657 6.871 1.00 1.26 C ATOM 681 CG LYS A 46 -8.822 0.109 7.590 1.00 1.75 C ATOM 682 CD LYS A 46 -9.361 0.670 8.913 1.00 1.38 C ATOM 683 CE LYS A 46 -9.720 -0.484 9.858 1.00 0.38 C ATOM 684 NZ LYS A 46 -9.148 -0.243 11.213 1.00 1.29 N ATOM 0 H LYS A 46 -8.011 -1.047 5.318 1.00 0.84 H new ATOM 0 HA LYS A 46 -9.241 -2.616 7.451 1.00 1.07 H new ATOM 0 HB2 LYS A 46 -10.227 -0.132 5.960 1.00 1.26 H new ATOM 0 HB3 LYS A 46 -10.824 -0.710 7.503 1.00 1.26 H new ATOM 0 HG2 LYS A 46 -7.976 -0.552 7.780 1.00 1.75 H new ATOM 0 HG3 LYS A 46 -8.458 0.920 6.960 1.00 1.75 H new ATOM 0 HD2 LYS A 46 -8.614 1.313 9.377 1.00 1.38 H new ATOM 0 HD3 LYS A 46 -10.240 1.286 8.726 1.00 1.38 H new ATOM 0 HE2 LYS A 46 -10.803 -0.583 9.926 1.00 0.38 H new ATOM 0 HE3 LYS A 46 -9.338 -1.423 9.457 1.00 0.38 H new ATOM 0 HZ1 LYS A 46 -9.399 -1.033 11.841 1.00 1.29 H new ATOM 0 HZ2 LYS A 46 -8.113 -0.171 11.145 1.00 1.29 H new ATOM 0 HZ3 LYS A 46 -9.532 0.643 11.599 1.00 1.29 H new ATOM 698 N HIS A 47 -10.100 -3.630 4.823 1.00 0.34 N ATOM 699 CA HIS A 47 -11.087 -4.390 4.001 1.00 0.20 C ATOM 700 C HIS A 47 -10.562 -5.801 3.718 1.00 0.21 C ATOM 701 O HIS A 47 -11.277 -6.772 3.858 1.00 0.53 O ATOM 702 CB HIS A 47 -11.306 -3.654 2.681 1.00 0.22 C ATOM 703 CG HIS A 47 -12.588 -4.166 2.022 1.00 0.32 C ATOM 704 ND1 HIS A 47 -13.734 -3.699 2.225 1.00 0.40 N ATOM 705 CD2 HIS A 47 -12.766 -5.188 1.110 1.00 0.57 C ATOM 706 CE1 HIS A 47 -14.611 -4.316 1.541 1.00 0.57 C ATOM 707 NE2 HIS A 47 -14.083 -5.285 0.798 1.00 0.70 N ATOM 0 H HIS A 47 -9.119 -3.810 4.607 1.00 0.34 H new ATOM 0 HA HIS A 47 -12.028 -4.467 4.546 1.00 0.20 H new ATOM 0 HB2 HIS A 47 -11.378 -2.581 2.858 1.00 0.22 H new ATOM 0 HB3 HIS A 47 -10.455 -3.812 2.018 1.00 0.22 H new ATOM 0 HD2 HIS A 47 -11.981 -5.812 0.709 1.00 0.57 H new ATOM 0 HE1 HIS A 47 -15.665 -4.080 1.561 1.00 0.57 H new ATOM 0 HE2 HIS A 47 -14.547 -5.932 0.160 1.00 0.70 H new ATOM 715 N LEU A 48 -9.319 -5.881 3.325 1.00 0.34 N ATOM 716 CA LEU A 48 -8.731 -7.221 3.030 1.00 0.49 C ATOM 717 C LEU A 48 -8.852 -8.135 4.254 1.00 0.57 C ATOM 718 O LEU A 48 -9.744 -8.955 4.334 1.00 0.50 O ATOM 719 CB LEU A 48 -7.256 -7.050 2.666 1.00 0.73 C ATOM 720 CG LEU A 48 -7.125 -6.851 1.149 1.00 0.56 C ATOM 721 CD1 LEU A 48 -5.719 -6.335 0.833 1.00 0.69 C ATOM 722 CD2 LEU A 48 -7.346 -8.188 0.422 1.00 0.33 C ATOM 0 H LEU A 48 -8.691 -5.087 3.196 1.00 0.34 H new ATOM 0 HA LEU A 48 -9.271 -7.674 2.198 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -6.837 -6.193 3.194 1.00 0.73 H new ATOM 0 HB3 LEU A 48 -6.689 -7.926 2.979 1.00 0.73 H new ATOM 0 HG LEU A 48 -7.873 -6.133 0.814 1.00 0.56 H new ATOM 0 HD11 LEU A 48 -5.618 -6.191 -0.243 1.00 0.69 H new ATOM 0 HD12 LEU A 48 -5.557 -5.386 1.343 1.00 0.69 H new ATOM 0 HD13 LEU A 48 -4.980 -7.061 1.173 1.00 0.69 H new ATOM 0 HD21 LEU A 48 -7.251 -8.037 -0.653 1.00 0.33 H new ATOM 0 HD22 LEU A 48 -6.601 -8.910 0.754 1.00 0.33 H new ATOM 0 HD23 LEU A 48 -8.343 -8.565 0.649 1.00 0.33 H new