USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -0.428 K(o=-0.43,f=-1.3) USER MOD Single : A 24 ASN : amide:sc= -0.483 X(o=-0.48,f=-0.074) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 139:sc= -0.0389 (180deg=-0.485) USER MOD Single : A 33 THR OG1 : rot -99:sc= 0.067 USER MOD Single : A 40 THR OG1 : rot -105:sc= 0.652 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS :FLIP no HD1:sc= -1.11 F(o=-2.5!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.093 1.044 -1.137 1.00 0.98 N ATOM 181 CA SER A 13 4.407 -0.302 -1.696 1.00 1.18 C ATOM 182 C SER A 13 4.298 -0.269 -3.250 1.00 0.88 C ATOM 183 O SER A 13 3.330 0.247 -3.775 1.00 0.65 O ATOM 184 CB SER A 13 3.398 -1.308 -1.144 1.00 1.53 C ATOM 185 OG SER A 13 3.740 -2.530 -1.784 1.00 1.34 O ATOM 0 HA SER A 13 5.420 -0.588 -1.415 1.00 1.18 H new ATOM 0 HB2 SER A 13 3.471 -1.392 -0.060 1.00 1.53 H new ATOM 0 HB3 SER A 13 2.374 -1.012 -1.372 1.00 1.53 H new ATOM 0 HG SER A 13 3.135 -3.239 -1.481 1.00 1.34 H new ATOM 191 N PRO A 14 5.288 -0.816 -3.971 1.00 0.99 N ATOM 192 CA PRO A 14 5.235 -0.821 -5.442 1.00 0.81 C ATOM 193 C PRO A 14 4.012 -1.604 -5.937 1.00 0.52 C ATOM 194 O PRO A 14 3.500 -1.347 -7.009 1.00 0.34 O ATOM 195 CB PRO A 14 6.524 -1.516 -5.896 1.00 1.09 C ATOM 196 CG PRO A 14 7.282 -1.974 -4.616 1.00 1.43 C ATOM 197 CD PRO A 14 6.498 -1.448 -3.402 1.00 1.37 C ATOM 0 HA PRO A 14 5.151 0.189 -5.842 1.00 0.81 H new ATOM 0 HB2 PRO A 14 6.295 -2.370 -6.533 1.00 1.09 H new ATOM 0 HB3 PRO A 14 7.140 -0.836 -6.484 1.00 1.09 H new ATOM 0 HG2 PRO A 14 7.356 -3.061 -4.583 1.00 1.43 H new ATOM 0 HG3 PRO A 14 8.300 -1.584 -4.613 1.00 1.43 H new ATOM 0 HD2 PRO A 14 6.237 -2.257 -2.720 1.00 1.37 H new ATOM 0 HD3 PRO A 14 7.088 -0.730 -2.833 1.00 1.37 H new ATOM 205 N ALA A 15 3.573 -2.542 -5.145 1.00 0.66 N ATOM 206 CA ALA A 15 2.391 -3.357 -5.553 1.00 0.63 C ATOM 207 C ALA A 15 1.101 -2.543 -5.406 1.00 0.65 C ATOM 208 O ALA A 15 0.041 -2.979 -5.810 1.00 0.87 O ATOM 209 CB ALA A 15 2.312 -4.599 -4.667 1.00 1.02 C ATOM 0 H ALA A 15 3.977 -2.780 -4.239 1.00 0.66 H new ATOM 0 HA ALA A 15 2.503 -3.648 -6.598 1.00 0.63 H new ATOM 0 HB1 ALA A 15 1.451 -5.200 -4.959 1.00 1.02 H new ATOM 0 HB2 ALA A 15 3.222 -5.188 -4.784 1.00 1.02 H new ATOM 0 HB3 ALA A 15 2.207 -4.297 -3.625 1.00 1.02 H new ATOM 215 N ILE A 16 1.216 -1.377 -4.830 1.00 0.59 N ATOM 216 CA ILE A 16 0.000 -0.530 -4.653 1.00 0.81 C ATOM 217 C ILE A 16 -0.811 -0.501 -5.954 1.00 0.75 C ATOM 218 O ILE A 16 -1.996 -0.232 -5.945 1.00 1.01 O ATOM 219 CB ILE A 16 0.428 0.892 -4.276 1.00 0.88 C ATOM 220 CG1 ILE A 16 -0.817 1.722 -3.946 1.00 1.41 C ATOM 221 CG2 ILE A 16 1.166 1.530 -5.453 1.00 0.72 C ATOM 222 CD1 ILE A 16 -0.387 3.142 -3.573 1.00 1.56 C ATOM 0 H ILE A 16 2.086 -0.978 -4.478 1.00 0.59 H new ATOM 0 HA ILE A 16 -0.621 -0.947 -3.860 1.00 0.81 H new ATOM 0 HB ILE A 16 1.088 0.859 -3.409 1.00 0.88 H new ATOM 0 HG12 ILE A 16 -1.491 1.746 -4.802 1.00 1.41 H new ATOM 0 HG13 ILE A 16 -1.365 1.266 -3.121 1.00 1.41 H new ATOM 0 HG21 ILE A 16 1.471 2.542 -5.186 1.00 0.72 H new ATOM 0 HG22 ILE A 16 2.048 0.937 -5.694 1.00 0.72 H new ATOM 0 HG23 ILE A 16 0.506 1.567 -6.320 1.00 0.72 H new ATOM 0 HD11 ILE A 16 -1.268 3.739 -3.337 1.00 1.56 H new ATOM 0 HD12 ILE A 16 0.271 3.107 -2.705 1.00 1.56 H new ATOM 0 HD13 ILE A 16 0.143 3.594 -4.412 1.00 1.56 H new ATOM 234 N ARG A 17 -0.155 -0.785 -7.047 1.00 0.43 N ATOM 235 CA ARG A 17 -0.873 -0.783 -8.356 1.00 0.42 C ATOM 236 C ARG A 17 -1.438 -2.177 -8.652 1.00 0.32 C ATOM 237 O ARG A 17 -2.563 -2.313 -9.091 1.00 0.43 O ATOM 238 CB ARG A 17 0.103 -0.384 -9.464 1.00 0.37 C ATOM 239 CG ARG A 17 1.133 0.596 -8.899 1.00 0.83 C ATOM 240 CD ARG A 17 1.903 1.236 -10.055 1.00 1.37 C ATOM 241 NE ARG A 17 1.302 2.565 -10.359 1.00 0.94 N ATOM 242 CZ ARG A 17 2.000 3.647 -10.148 1.00 1.77 C ATOM 243 NH1 ARG A 17 2.251 4.006 -8.919 1.00 2.47 N ATOM 244 NH2 ARG A 17 2.422 4.335 -11.174 1.00 2.49 N ATOM 0 H ARG A 17 0.837 -1.016 -7.092 1.00 0.43 H new ATOM 0 HA ARG A 17 -1.696 -0.070 -8.311 1.00 0.42 H new ATOM 0 HB2 ARG A 17 0.603 -1.268 -9.860 1.00 0.37 H new ATOM 0 HB3 ARG A 17 -0.437 0.075 -10.293 1.00 0.37 H new ATOM 0 HG2 ARG A 17 0.635 1.365 -8.308 1.00 0.83 H new ATOM 0 HG3 ARG A 17 1.820 0.076 -8.232 1.00 0.83 H new ATOM 0 HD2 ARG A 17 2.954 1.350 -9.790 1.00 1.37 H new ATOM 0 HD3 ARG A 17 1.863 0.594 -10.935 1.00 1.37 H new ATOM 0 HE ARG A 17 0.353 2.628 -10.729 1.00 0.94 H new ATOM 0 HH11 ARG A 17 1.903 3.444 -8.142 1.00 2.47 H new ATOM 0 HH12 ARG A 17 2.795 4.849 -8.735 1.00 2.47 H new ATOM 0 HH21 ARG A 17 2.205 4.024 -12.121 1.00 2.49 H new ATOM 0 HH22 ARG A 17 2.969 5.184 -11.029 1.00 2.49 H new ATOM 258 N ARG A 18 -0.642 -3.182 -8.404 1.00 0.18 N ATOM 259 CA ARG A 18 -1.116 -4.575 -8.666 1.00 0.18 C ATOM 260 C ARG A 18 -1.915 -5.097 -7.467 1.00 0.33 C ATOM 261 O ARG A 18 -2.336 -6.237 -7.447 1.00 0.31 O ATOM 262 CB ARG A 18 0.095 -5.478 -8.901 1.00 0.24 C ATOM 263 CG ARG A 18 0.801 -5.049 -10.193 1.00 0.17 C ATOM 264 CD ARG A 18 0.162 -5.766 -11.390 1.00 1.27 C ATOM 265 NE ARG A 18 0.932 -7.011 -11.679 1.00 1.57 N ATOM 266 CZ ARG A 18 1.212 -7.833 -10.706 1.00 2.33 C ATOM 267 NH1 ARG A 18 0.274 -8.620 -10.254 1.00 3.53 N ATOM 268 NH2 ARG A 18 2.421 -7.841 -10.215 1.00 2.48 N ATOM 0 H ARG A 18 0.306 -3.103 -8.035 1.00 0.18 H new ATOM 0 HA ARG A 18 -1.759 -4.576 -9.546 1.00 0.18 H new ATOM 0 HB2 ARG A 18 0.782 -5.412 -8.058 1.00 0.24 H new ATOM 0 HB3 ARG A 18 -0.221 -6.519 -8.973 1.00 0.24 H new ATOM 0 HG2 ARG A 18 0.725 -3.969 -10.320 1.00 0.17 H new ATOM 0 HG3 ARG A 18 1.863 -5.289 -10.136 1.00 0.17 H new ATOM 0 HD2 ARG A 18 -0.878 -6.009 -11.172 1.00 1.27 H new ATOM 0 HD3 ARG A 18 0.161 -5.113 -12.263 1.00 1.27 H new ATOM 0 HE ARG A 18 1.237 -7.218 -12.630 1.00 1.57 H new ATOM 0 HH11 ARG A 18 -0.661 -8.586 -10.661 1.00 3.53 H new ATOM 0 HH12 ARG A 18 0.475 -9.269 -9.493 1.00 3.53 H new ATOM 0 HH21 ARG A 18 3.129 -7.211 -10.592 1.00 2.48 H new ATOM 0 HH22 ARG A 18 2.658 -8.477 -9.454 1.00 2.48 H new ATOM 282 N LEU A 19 -2.105 -4.252 -6.492 1.00 0.52 N ATOM 283 CA LEU A 19 -2.872 -4.683 -5.287 1.00 0.67 C ATOM 284 C LEU A 19 -4.360 -4.821 -5.625 1.00 0.58 C ATOM 285 O LEU A 19 -5.079 -5.563 -4.985 1.00 0.82 O ATOM 286 CB LEU A 19 -2.695 -3.642 -4.184 1.00 0.86 C ATOM 287 CG LEU A 19 -3.129 -4.248 -2.848 1.00 1.03 C ATOM 288 CD1 LEU A 19 -1.910 -4.856 -2.150 1.00 1.15 C ATOM 289 CD2 LEU A 19 -3.717 -3.147 -1.963 1.00 1.18 C ATOM 0 H LEU A 19 -1.766 -3.290 -6.475 1.00 0.52 H new ATOM 0 HA LEU A 19 -2.497 -5.650 -4.951 1.00 0.67 H new ATOM 0 HB2 LEU A 19 -1.654 -3.323 -4.132 1.00 0.86 H new ATOM 0 HB3 LEU A 19 -3.289 -2.755 -4.405 1.00 0.86 H new ATOM 0 HG LEU A 19 -3.878 -5.021 -3.021 1.00 1.03 H new ATOM 0 HD11 LEU A 19 -2.215 -5.289 -1.197 1.00 1.15 H new ATOM 0 HD12 LEU A 19 -1.480 -5.634 -2.781 1.00 1.15 H new ATOM 0 HD13 LEU A 19 -1.166 -4.079 -1.974 1.00 1.15 H new ATOM 0 HD21 LEU A 19 -4.028 -3.574 -1.009 1.00 1.18 H new ATOM 0 HD22 LEU A 19 -2.963 -2.379 -1.788 1.00 1.18 H new ATOM 0 HD23 LEU A 19 -4.579 -2.702 -2.460 1.00 1.18 H new ATOM 301 N LEU A 20 -4.791 -4.102 -6.625 1.00 0.47 N ATOM 302 CA LEU A 20 -6.229 -4.180 -7.017 1.00 0.52 C ATOM 303 C LEU A 20 -6.487 -5.444 -7.843 1.00 0.30 C ATOM 304 O LEU A 20 -7.543 -6.040 -7.758 1.00 0.28 O ATOM 305 CB LEU A 20 -6.588 -2.948 -7.846 1.00 0.81 C ATOM 306 CG LEU A 20 -6.672 -1.728 -6.925 1.00 1.06 C ATOM 307 CD1 LEU A 20 -6.282 -0.475 -7.713 1.00 1.30 C ATOM 308 CD2 LEU A 20 -8.107 -1.577 -6.418 1.00 1.27 C ATOM 0 H LEU A 20 -4.217 -3.470 -7.183 1.00 0.47 H new ATOM 0 HA LEU A 20 -6.844 -4.217 -6.118 1.00 0.52 H new ATOM 0 HB2 LEU A 20 -5.837 -2.784 -8.619 1.00 0.81 H new ATOM 0 HB3 LEU A 20 -7.540 -3.101 -8.354 1.00 0.81 H new ATOM 0 HG LEU A 20 -5.995 -1.858 -6.080 1.00 1.06 H new ATOM 0 HD11 LEU A 20 -6.340 0.397 -7.062 1.00 1.30 H new ATOM 0 HD12 LEU A 20 -5.263 -0.582 -8.086 1.00 1.30 H new ATOM 0 HD13 LEU A 20 -6.964 -0.347 -8.553 1.00 1.30 H new ATOM 0 HD21 LEU A 20 -8.172 -0.709 -5.762 1.00 1.27 H new ATOM 0 HD22 LEU A 20 -8.780 -1.442 -7.265 1.00 1.27 H new ATOM 0 HD23 LEU A 20 -8.394 -2.472 -5.866 1.00 1.27 H new ATOM 320 N ALA A 21 -5.515 -5.826 -8.625 1.00 0.29 N ATOM 321 CA ALA A 21 -5.687 -7.049 -9.465 1.00 0.48 C ATOM 322 C ALA A 21 -5.421 -8.307 -8.632 1.00 0.51 C ATOM 323 O ALA A 21 -5.740 -9.405 -9.042 1.00 0.73 O ATOM 324 CB ALA A 21 -4.704 -6.994 -10.634 1.00 0.69 C ATOM 0 H ALA A 21 -4.617 -5.351 -8.720 1.00 0.29 H new ATOM 0 HA ALA A 21 -6.710 -7.086 -9.840 1.00 0.48 H new ATOM 0 HB1 ALA A 21 -4.824 -7.884 -11.252 1.00 0.69 H new ATOM 0 HB2 ALA A 21 -4.902 -6.106 -11.234 1.00 0.69 H new ATOM 0 HB3 ALA A 21 -3.685 -6.953 -10.250 1.00 0.69 H new ATOM 330 N GLU A 22 -4.842 -8.119 -7.477 1.00 0.51 N ATOM 331 CA GLU A 22 -4.548 -9.296 -6.605 1.00 0.82 C ATOM 332 C GLU A 22 -5.804 -9.707 -5.829 1.00 0.85 C ATOM 333 O GLU A 22 -5.875 -10.798 -5.297 1.00 1.38 O ATOM 334 CB GLU A 22 -3.441 -8.924 -5.621 1.00 0.96 C ATOM 335 CG GLU A 22 -2.695 -10.192 -5.202 1.00 1.08 C ATOM 336 CD GLU A 22 -1.969 -9.939 -3.879 1.00 2.34 C ATOM 337 OE1 GLU A 22 -1.663 -8.783 -3.643 1.00 3.26 O ATOM 338 OE2 GLU A 22 -1.763 -10.917 -3.179 1.00 2.78 O ATOM 0 H GLU A 22 -4.562 -7.213 -7.101 1.00 0.51 H new ATOM 0 HA GLU A 22 -4.229 -10.133 -7.227 1.00 0.82 H new ATOM 0 HB2 GLU A 22 -2.751 -8.217 -6.081 1.00 0.96 H new ATOM 0 HB3 GLU A 22 -3.866 -8.431 -4.746 1.00 0.96 H new ATOM 0 HG2 GLU A 22 -3.395 -11.020 -5.093 1.00 1.08 H new ATOM 0 HG3 GLU A 22 -1.980 -10.478 -5.973 1.00 1.08 H new ATOM 345 N HIS A 23 -6.765 -8.821 -5.784 1.00 0.48 N ATOM 346 CA HIS A 23 -8.030 -9.136 -5.048 1.00 0.57 C ATOM 347 C HIS A 23 -9.248 -8.720 -5.882 1.00 0.50 C ATOM 348 O HIS A 23 -10.377 -8.924 -5.481 1.00 0.62 O ATOM 349 CB HIS A 23 -8.037 -8.376 -3.724 1.00 0.68 C ATOM 350 CG HIS A 23 -6.684 -8.557 -3.031 1.00 0.73 C ATOM 351 ND1 HIS A 23 -6.193 -9.658 -2.692 1.00 0.81 N ATOM 352 CD2 HIS A 23 -5.757 -7.608 -2.643 1.00 0.73 C ATOM 353 CE1 HIS A 23 -5.060 -9.508 -2.136 1.00 0.86 C ATOM 354 NE2 HIS A 23 -4.700 -8.229 -2.061 1.00 0.81 N ATOM 0 H HIS A 23 -6.732 -7.900 -6.221 1.00 0.48 H new ATOM 0 HA HIS A 23 -8.081 -10.209 -4.864 1.00 0.57 H new ATOM 0 HB2 HIS A 23 -8.230 -7.318 -3.900 1.00 0.68 H new ATOM 0 HB3 HIS A 23 -8.839 -8.744 -3.084 1.00 0.68 H new ATOM 0 HD2 HIS A 23 -5.858 -6.542 -2.781 1.00 0.73 H new ATOM 0 HE1 HIS A 23 -4.458 -10.325 -1.767 1.00 0.86 H new ATOM 0 HE2 HIS A 23 -3.851 -7.822 -1.669 1.00 0.81 H new ATOM 362 N ASN A 24 -8.991 -8.144 -7.024 1.00 0.34 N ATOM 363 CA ASN A 24 -10.120 -7.711 -7.900 1.00 0.33 C ATOM 364 C ASN A 24 -11.142 -6.899 -7.095 1.00 0.46 C ATOM 365 O ASN A 24 -12.334 -7.039 -7.284 1.00 0.96 O ATOM 366 CB ASN A 24 -10.801 -8.946 -8.486 1.00 0.31 C ATOM 367 CG ASN A 24 -11.420 -8.588 -9.838 1.00 1.28 C ATOM 368 OD1 ASN A 24 -11.329 -9.334 -10.792 1.00 1.41 O ATOM 369 ND2 ASN A 24 -12.057 -7.455 -9.962 1.00 2.61 N ATOM 0 H ASN A 24 -8.057 -7.955 -7.388 1.00 0.34 H new ATOM 0 HA ASN A 24 -9.728 -7.085 -8.701 1.00 0.33 H new ATOM 0 HB2 ASN A 24 -10.077 -9.752 -8.606 1.00 0.31 H new ATOM 0 HB3 ASN A 24 -11.571 -9.308 -7.805 1.00 0.31 H new ATOM 0 HD21 ASN A 24 -12.475 -7.200 -10.857 1.00 2.61 H new ATOM 0 HD22 ASN A 24 -12.137 -6.825 -9.164 1.00 2.61 H new ATOM 376 N LEU A 25 -10.651 -6.067 -6.217 1.00 0.19 N ATOM 377 CA LEU A 25 -11.580 -5.233 -5.393 1.00 0.21 C ATOM 378 C LEU A 25 -11.689 -3.824 -5.984 1.00 0.08 C ATOM 379 O LEU A 25 -10.741 -3.064 -5.961 1.00 0.57 O ATOM 380 CB LEU A 25 -11.047 -5.144 -3.963 1.00 0.34 C ATOM 381 CG LEU A 25 -11.629 -6.294 -3.132 1.00 0.74 C ATOM 382 CD1 LEU A 25 -10.744 -6.523 -1.904 1.00 0.90 C ATOM 383 CD2 LEU A 25 -13.044 -5.928 -2.668 1.00 0.92 C ATOM 0 H LEU A 25 -9.657 -5.927 -6.034 1.00 0.19 H new ATOM 0 HA LEU A 25 -12.567 -5.695 -5.392 1.00 0.21 H new ATOM 0 HB2 LEU A 25 -9.958 -5.196 -3.965 1.00 0.34 H new ATOM 0 HB3 LEU A 25 -11.320 -4.186 -3.520 1.00 0.34 H new ATOM 0 HG LEU A 25 -11.667 -7.199 -3.739 1.00 0.74 H new ATOM 0 HD11 LEU A 25 -11.152 -7.340 -1.308 1.00 0.90 H new ATOM 0 HD12 LEU A 25 -9.734 -6.778 -2.226 1.00 0.90 H new ATOM 0 HD13 LEU A 25 -10.715 -5.615 -1.302 1.00 0.90 H new ATOM 0 HD21 LEU A 25 -13.456 -6.746 -2.078 1.00 0.92 H new ATOM 0 HD22 LEU A 25 -13.005 -5.025 -2.059 1.00 0.92 H new ATOM 0 HD23 LEU A 25 -13.678 -5.752 -3.537 1.00 0.92 H new ATOM 395 N ASP A 26 -12.844 -3.506 -6.502 1.00 0.59 N ATOM 396 CA ASP A 26 -13.032 -2.151 -7.097 1.00 0.66 C ATOM 397 C ASP A 26 -12.877 -1.075 -6.017 1.00 0.60 C ATOM 398 O ASP A 26 -13.765 -0.867 -5.214 1.00 0.79 O ATOM 399 CB ASP A 26 -14.428 -2.063 -7.709 1.00 0.89 C ATOM 400 CG ASP A 26 -14.377 -1.191 -8.965 1.00 2.03 C ATOM 401 OD1 ASP A 26 -13.557 -1.509 -9.811 1.00 2.70 O ATOM 402 OD2 ASP A 26 -15.160 -0.256 -9.008 1.00 2.69 O ATOM 0 H ASP A 26 -13.659 -4.119 -6.539 1.00 0.59 H new ATOM 0 HA ASP A 26 -12.279 -1.988 -7.868 1.00 0.66 H new ATOM 0 HB2 ASP A 26 -14.791 -3.060 -7.959 1.00 0.89 H new ATOM 0 HB3 ASP A 26 -15.128 -1.641 -6.988 1.00 0.89 H new ATOM 407 N ALA A 27 -11.751 -0.415 -6.021 1.00 0.46 N ATOM 408 CA ALA A 27 -11.523 0.650 -5.000 1.00 0.39 C ATOM 409 C ALA A 27 -12.712 1.616 -4.969 1.00 0.44 C ATOM 410 O ALA A 27 -12.951 2.278 -3.979 1.00 0.41 O ATOM 411 CB ALA A 27 -10.251 1.418 -5.354 1.00 0.35 C ATOM 0 H ALA A 27 -10.986 -0.564 -6.679 1.00 0.46 H new ATOM 0 HA ALA A 27 -11.418 0.189 -4.018 1.00 0.39 H new ATOM 0 HB1 ALA A 27 -10.078 2.198 -4.612 1.00 0.35 H new ATOM 0 HB2 ALA A 27 -9.403 0.733 -5.364 1.00 0.35 H new ATOM 0 HB3 ALA A 27 -10.362 1.872 -6.339 1.00 0.35 H new ATOM 417 N SER A 28 -13.430 1.676 -6.056 1.00 0.58 N ATOM 418 CA SER A 28 -14.606 2.593 -6.108 1.00 0.66 C ATOM 419 C SER A 28 -15.487 2.393 -4.869 1.00 0.66 C ATOM 420 O SER A 28 -16.294 3.238 -4.536 1.00 0.78 O ATOM 421 CB SER A 28 -15.419 2.292 -7.366 1.00 0.77 C ATOM 422 OG SER A 28 -16.458 3.260 -7.349 1.00 1.20 O ATOM 0 H SER A 28 -13.257 1.136 -6.904 1.00 0.58 H new ATOM 0 HA SER A 28 -14.257 3.625 -6.129 1.00 0.66 H new ATOM 0 HB2 SER A 28 -14.809 2.379 -8.265 1.00 0.77 H new ATOM 0 HB3 SER A 28 -15.819 1.278 -7.349 1.00 0.77 H new ATOM 0 HG SER A 28 -17.033 3.137 -8.133 1.00 1.20 H new ATOM 428 N ALA A 29 -15.310 1.280 -4.213 1.00 0.58 N ATOM 429 CA ALA A 29 -16.129 1.008 -2.994 1.00 0.57 C ATOM 430 C ALA A 29 -15.361 1.431 -1.737 1.00 0.49 C ATOM 431 O ALA A 29 -15.883 2.134 -0.894 1.00 0.77 O ATOM 432 CB ALA A 29 -16.438 -0.486 -2.924 1.00 0.59 C ATOM 0 H ALA A 29 -14.641 0.552 -4.463 1.00 0.58 H new ATOM 0 HA ALA A 29 -17.057 1.578 -3.049 1.00 0.57 H new ATOM 0 HB1 ALA A 29 -17.036 -0.693 -2.036 1.00 0.59 H new ATOM 0 HB2 ALA A 29 -16.993 -0.785 -3.813 1.00 0.59 H new ATOM 0 HB3 ALA A 29 -15.506 -1.048 -2.872 1.00 0.59 H new ATOM 438 N ILE A 30 -14.136 0.992 -1.638 1.00 0.51 N ATOM 439 CA ILE A 30 -13.318 1.360 -0.444 1.00 0.51 C ATOM 440 C ILE A 30 -13.265 2.886 -0.298 1.00 0.48 C ATOM 441 O ILE A 30 -13.827 3.607 -1.099 1.00 0.86 O ATOM 442 CB ILE A 30 -11.896 0.810 -0.625 1.00 0.43 C ATOM 443 CG1 ILE A 30 -11.968 -0.681 -1.019 1.00 0.53 C ATOM 444 CG2 ILE A 30 -11.092 0.978 0.683 1.00 0.48 C ATOM 445 CD1 ILE A 30 -12.821 -1.455 -0.004 1.00 0.70 C ATOM 0 H ILE A 30 -13.668 0.400 -2.324 1.00 0.51 H new ATOM 0 HA ILE A 30 -13.768 0.934 0.453 1.00 0.51 H new ATOM 0 HB ILE A 30 -11.392 1.366 -1.416 1.00 0.43 H new ATOM 0 HG12 ILE A 30 -12.396 -0.781 -2.017 1.00 0.53 H new ATOM 0 HG13 ILE A 30 -10.964 -1.103 -1.059 1.00 0.53 H new ATOM 0 HG21 ILE A 30 -10.085 0.585 0.544 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -11.036 2.035 0.943 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -11.587 0.433 1.487 1.00 0.48 H new ATOM 0 HD11 ILE A 30 -12.865 -2.505 -0.292 1.00 0.70 H new ATOM 0 HD12 ILE A 30 -12.375 -1.368 0.987 1.00 0.70 H new ATOM 0 HD13 ILE A 30 -13.829 -1.041 0.014 1.00 0.70 H new ATOM 457 N LYS A 31 -12.591 3.343 0.723 1.00 0.84 N ATOM 458 CA LYS A 31 -12.490 4.818 0.936 1.00 0.81 C ATOM 459 C LYS A 31 -11.099 5.182 1.465 1.00 0.94 C ATOM 460 O LYS A 31 -10.619 4.593 2.413 1.00 1.12 O ATOM 461 CB LYS A 31 -13.549 5.250 1.948 1.00 0.68 C ATOM 462 CG LYS A 31 -13.425 6.755 2.193 1.00 1.51 C ATOM 463 CD LYS A 31 -14.812 7.394 2.099 1.00 1.54 C ATOM 464 CE LYS A 31 -14.707 8.876 2.462 1.00 2.98 C ATOM 465 NZ LYS A 31 -13.745 9.567 1.558 1.00 4.34 N ATOM 0 H LYS A 31 -12.110 2.766 1.413 1.00 0.84 H new ATOM 0 HA LYS A 31 -12.651 5.330 -0.013 1.00 0.81 H new ATOM 0 HB2 LYS A 31 -14.545 5.011 1.575 1.00 0.68 H new ATOM 0 HB3 LYS A 31 -13.420 4.705 2.883 1.00 0.68 H new ATOM 0 HG2 LYS A 31 -12.991 6.941 3.175 1.00 1.51 H new ATOM 0 HG3 LYS A 31 -12.755 7.202 1.458 1.00 1.51 H new ATOM 0 HD2 LYS A 31 -15.210 7.281 1.091 1.00 1.54 H new ATOM 0 HD3 LYS A 31 -15.504 6.890 2.773 1.00 1.54 H new ATOM 0 HE2 LYS A 31 -15.688 9.345 2.386 1.00 2.98 H new ATOM 0 HE3 LYS A 31 -14.382 8.981 3.497 1.00 2.98 H new ATOM 0 HZ1 LYS A 31 -14.124 10.499 1.295 1.00 4.34 H new ATOM 0 HZ2 LYS A 31 -12.835 9.689 2.047 1.00 4.34 H new ATOM 0 HZ3 LYS A 31 -13.603 8.996 0.700 1.00 4.34 H new ATOM 479 N GLY A 32 -10.480 6.144 0.838 1.00 0.97 N ATOM 480 CA GLY A 32 -9.122 6.558 1.290 1.00 1.21 C ATOM 481 C GLY A 32 -9.225 7.572 2.430 1.00 1.52 C ATOM 482 O GLY A 32 -10.282 8.113 2.689 1.00 2.14 O ATOM 0 H GLY A 32 -10.852 6.658 0.039 1.00 0.97 H new ATOM 0 HA2 GLY A 32 -8.560 5.685 1.621 1.00 1.21 H new ATOM 0 HA3 GLY A 32 -8.571 6.994 0.456 1.00 1.21 H new ATOM 486 N THR A 33 -8.118 7.807 3.088 1.00 1.51 N ATOM 487 CA THR A 33 -8.121 8.785 4.220 1.00 1.72 C ATOM 488 C THR A 33 -6.878 9.678 4.148 1.00 1.49 C ATOM 489 O THR A 33 -6.501 10.299 5.121 1.00 2.00 O ATOM 490 CB THR A 33 -8.121 8.017 5.545 1.00 2.14 C ATOM 491 OG1 THR A 33 -7.153 6.986 5.367 1.00 2.10 O ATOM 492 CG2 THR A 33 -9.444 7.292 5.776 1.00 2.41 C ATOM 0 H THR A 33 -7.218 7.368 2.893 1.00 1.51 H new ATOM 0 HA THR A 33 -9.011 9.411 4.153 1.00 1.72 H new ATOM 0 HB THR A 33 -7.936 8.704 6.371 1.00 2.14 H new ATOM 0 HG1 THR A 33 -7.607 6.146 5.147 1.00 2.10 H new ATOM 0 HG21 THR A 33 -9.406 6.759 6.726 1.00 2.41 H new ATOM 0 HG22 THR A 33 -10.257 8.017 5.800 1.00 2.41 H new ATOM 0 HG23 THR A 33 -9.615 6.581 4.967 1.00 2.41 H new ATOM 500 N GLY A 34 -6.269 9.723 2.994 1.00 0.81 N ATOM 501 CA GLY A 34 -5.053 10.569 2.842 1.00 0.73 C ATOM 502 C GLY A 34 -5.441 11.993 2.438 1.00 0.34 C ATOM 503 O GLY A 34 -6.593 12.370 2.514 1.00 0.24 O ATOM 0 H GLY A 34 -6.558 9.215 2.158 1.00 0.81 H new ATOM 0 HA2 GLY A 34 -4.497 10.589 3.779 1.00 0.73 H new ATOM 0 HA3 GLY A 34 -4.394 10.137 2.089 1.00 0.73 H new ATOM 507 N VAL A 35 -4.469 12.753 2.014 1.00 0.66 N ATOM 508 CA VAL A 35 -4.766 14.155 1.600 1.00 1.08 C ATOM 509 C VAL A 35 -5.604 14.161 0.317 1.00 1.19 C ATOM 510 O VAL A 35 -5.427 13.326 -0.547 1.00 1.94 O ATOM 511 CB VAL A 35 -3.449 14.891 1.352 1.00 1.43 C ATOM 512 CG1 VAL A 35 -3.747 16.277 0.775 1.00 2.07 C ATOM 513 CG2 VAL A 35 -2.703 15.047 2.678 1.00 1.82 C ATOM 0 H VAL A 35 -3.492 12.469 1.936 1.00 0.66 H new ATOM 0 HA VAL A 35 -5.328 14.653 2.390 1.00 1.08 H new ATOM 0 HB VAL A 35 -2.837 14.325 0.650 1.00 1.43 H new ATOM 0 HG11 VAL A 35 -2.811 16.806 0.596 1.00 2.07 H new ATOM 0 HG12 VAL A 35 -4.289 16.171 -0.165 1.00 2.07 H new ATOM 0 HG13 VAL A 35 -4.354 16.843 1.482 1.00 2.07 H new ATOM 0 HG21 VAL A 35 -1.763 15.571 2.507 1.00 1.82 H new ATOM 0 HG22 VAL A 35 -3.316 15.619 3.375 1.00 1.82 H new ATOM 0 HG23 VAL A 35 -2.498 14.062 3.098 1.00 1.82 H new ATOM 523 N GLY A 36 -6.501 15.105 0.223 1.00 1.29 N ATOM 524 CA GLY A 36 -7.357 15.180 -0.993 1.00 1.29 C ATOM 525 C GLY A 36 -8.295 13.972 -1.060 1.00 0.97 C ATOM 526 O GLY A 36 -9.141 13.887 -1.928 1.00 1.32 O ATOM 0 H GLY A 36 -6.676 15.820 0.929 1.00 1.29 H new ATOM 0 HA2 GLY A 36 -7.940 16.101 -0.979 1.00 1.29 H new ATOM 0 HA3 GLY A 36 -6.731 15.212 -1.885 1.00 1.29 H new ATOM 530 N GLY A 37 -8.125 13.063 -0.140 1.00 0.63 N ATOM 531 CA GLY A 37 -8.997 11.855 -0.134 1.00 0.98 C ATOM 532 C GLY A 37 -8.492 10.828 -1.150 1.00 0.94 C ATOM 533 O GLY A 37 -9.259 10.275 -1.912 1.00 1.22 O ATOM 0 H GLY A 37 -7.426 13.103 0.602 1.00 0.63 H new ATOM 0 HA2 GLY A 37 -9.011 11.414 0.863 1.00 0.98 H new ATOM 0 HA3 GLY A 37 -10.022 12.138 -0.372 1.00 0.98 H new ATOM 537 N ARG A 38 -7.208 10.596 -1.140 1.00 0.66 N ATOM 538 CA ARG A 38 -6.634 9.608 -2.101 1.00 0.77 C ATOM 539 C ARG A 38 -6.596 8.214 -1.464 1.00 0.59 C ATOM 540 O ARG A 38 -6.619 8.079 -0.257 1.00 0.58 O ATOM 541 CB ARG A 38 -5.216 10.038 -2.473 1.00 0.85 C ATOM 542 CG ARG A 38 -5.289 11.226 -3.434 1.00 1.58 C ATOM 543 CD ARG A 38 -5.115 10.724 -4.869 1.00 2.91 C ATOM 544 NE ARG A 38 -6.066 9.602 -5.107 1.00 4.35 N ATOM 545 CZ ARG A 38 -6.682 9.516 -6.254 1.00 5.70 C ATOM 546 NH1 ARG A 38 -6.033 9.050 -7.286 1.00 6.13 N ATOM 547 NH2 ARG A 38 -7.927 9.900 -6.332 1.00 6.75 N ATOM 0 H ARG A 38 -6.536 11.042 -0.515 1.00 0.66 H new ATOM 0 HA ARG A 38 -7.257 9.571 -2.995 1.00 0.77 H new ATOM 0 HB2 ARG A 38 -4.659 10.313 -1.577 1.00 0.85 H new ATOM 0 HB3 ARG A 38 -4.682 9.210 -2.939 1.00 0.85 H new ATOM 0 HG2 ARG A 38 -6.246 11.736 -3.328 1.00 1.58 H new ATOM 0 HG3 ARG A 38 -4.512 11.952 -3.193 1.00 1.58 H new ATOM 0 HD2 ARG A 38 -5.301 11.532 -5.576 1.00 2.91 H new ATOM 0 HD3 ARG A 38 -4.090 10.390 -5.030 1.00 2.91 H new ATOM 0 HE ARG A 38 -6.234 8.907 -4.380 1.00 4.35 H new ATOM 0 HH11 ARG A 38 -5.060 8.760 -7.188 1.00 6.13 H new ATOM 0 HH12 ARG A 38 -6.499 8.976 -8.190 1.00 6.13 H new ATOM 0 HH21 ARG A 38 -8.402 10.260 -5.505 1.00 6.75 H new ATOM 0 HH22 ARG A 38 -8.424 9.840 -7.220 1.00 6.75 H new ATOM 561 N LEU A 39 -6.538 7.206 -2.292 1.00 0.48 N ATOM 562 CA LEU A 39 -6.500 5.815 -1.752 1.00 0.36 C ATOM 563 C LEU A 39 -5.074 5.451 -1.326 1.00 0.19 C ATOM 564 O LEU A 39 -4.164 5.446 -2.131 1.00 0.22 O ATOM 565 CB LEU A 39 -6.970 4.847 -2.836 1.00 0.40 C ATOM 566 CG LEU A 39 -7.245 3.480 -2.205 1.00 0.42 C ATOM 567 CD1 LEU A 39 -8.731 3.376 -1.856 1.00 0.91 C ATOM 568 CD2 LEU A 39 -6.885 2.381 -3.206 1.00 0.81 C ATOM 0 H LEU A 39 -6.515 7.283 -3.309 1.00 0.48 H new ATOM 0 HA LEU A 39 -7.155 5.749 -0.883 1.00 0.36 H new ATOM 0 HB2 LEU A 39 -7.872 5.228 -3.314 1.00 0.40 H new ATOM 0 HB3 LEU A 39 -6.211 4.756 -3.613 1.00 0.40 H new ATOM 0 HG LEU A 39 -6.646 3.365 -1.302 1.00 0.42 H new ATOM 0 HD11 LEU A 39 -8.932 2.404 -1.406 1.00 0.91 H new ATOM 0 HD12 LEU A 39 -8.995 4.164 -1.150 1.00 0.91 H new ATOM 0 HD13 LEU A 39 -9.326 3.486 -2.762 1.00 0.91 H new ATOM 0 HD21 LEU A 39 -7.079 1.405 -2.761 1.00 0.81 H new ATOM 0 HD22 LEU A 39 -7.489 2.496 -4.106 1.00 0.81 H new ATOM 0 HD23 LEU A 39 -5.829 2.457 -3.466 1.00 0.81 H new ATOM 580 N THR A 40 -4.911 5.153 -0.066 1.00 0.09 N ATOM 581 CA THR A 40 -3.551 4.787 0.431 1.00 0.10 C ATOM 582 C THR A 40 -3.386 3.263 0.444 1.00 0.39 C ATOM 583 O THR A 40 -3.821 2.584 -0.465 1.00 1.04 O ATOM 584 CB THR A 40 -3.372 5.334 1.850 1.00 0.16 C ATOM 585 OG1 THR A 40 -4.142 4.464 2.675 1.00 0.53 O ATOM 586 CG2 THR A 40 -4.012 6.711 2.005 1.00 0.64 C ATOM 0 H THR A 40 -5.651 5.146 0.636 1.00 0.09 H new ATOM 0 HA THR A 40 -2.798 5.217 -0.230 1.00 0.10 H new ATOM 0 HB THR A 40 -2.311 5.399 2.093 1.00 0.16 H new ATOM 0 HG1 THR A 40 -4.971 4.914 2.940 1.00 0.53 H new ATOM 0 HG21 THR A 40 -3.865 7.068 3.024 1.00 0.64 H new ATOM 0 HG22 THR A 40 -3.549 7.408 1.306 1.00 0.64 H new ATOM 0 HG23 THR A 40 -5.079 6.642 1.795 1.00 0.64 H new ATOM 594 N ARG A 41 -2.759 2.763 1.482 1.00 0.14 N ATOM 595 CA ARG A 41 -2.546 1.284 1.586 1.00 0.26 C ATOM 596 C ARG A 41 -3.111 0.761 2.912 1.00 0.42 C ATOM 597 O ARG A 41 -3.433 -0.404 3.036 1.00 0.64 O ATOM 598 CB ARG A 41 -1.048 0.989 1.521 1.00 0.45 C ATOM 599 CG ARG A 41 -0.825 -0.518 1.657 1.00 0.62 C ATOM 600 CD ARG A 41 -0.294 -0.823 3.059 1.00 1.13 C ATOM 601 NE ARG A 41 1.110 -0.335 3.164 1.00 2.02 N ATOM 602 CZ ARG A 41 2.061 -1.178 3.456 1.00 1.87 C ATOM 603 NH1 ARG A 41 1.997 -1.837 4.581 1.00 2.07 N ATOM 604 NH2 ARG A 41 3.047 -1.334 2.616 1.00 2.20 N ATOM 0 H ARG A 41 -2.387 3.311 2.258 1.00 0.14 H new ATOM 0 HA ARG A 41 -3.060 0.788 0.762 1.00 0.26 H new ATOM 0 HB2 ARG A 41 -0.636 1.346 0.577 1.00 0.45 H new ATOM 0 HB3 ARG A 41 -0.526 1.519 2.318 1.00 0.45 H new ATOM 0 HG2 ARG A 41 -1.759 -1.053 1.484 1.00 0.62 H new ATOM 0 HG3 ARG A 41 -0.116 -0.862 0.904 1.00 0.62 H new ATOM 0 HD2 ARG A 41 -0.918 -0.340 3.811 1.00 1.13 H new ATOM 0 HD3 ARG A 41 -0.335 -1.895 3.252 1.00 1.13 H new ATOM 0 HE ARG A 41 1.325 0.650 3.009 1.00 2.02 H new ATOM 0 HH11 ARG A 41 1.212 -1.688 5.215 1.00 2.07 H new ATOM 0 HH12 ARG A 41 2.732 -2.501 4.826 1.00 2.07 H new ATOM 0 HH21 ARG A 41 3.066 -0.801 1.747 1.00 2.20 H new ATOM 0 HH22 ARG A 41 3.799 -1.989 2.829 1.00 2.20 H new ATOM 618 N GLU A 42 -3.219 1.636 3.874 1.00 0.39 N ATOM 619 CA GLU A 42 -3.760 1.207 5.198 1.00 0.64 C ATOM 620 C GLU A 42 -5.290 1.154 5.153 1.00 0.71 C ATOM 621 O GLU A 42 -5.932 0.833 6.133 1.00 0.95 O ATOM 622 CB GLU A 42 -3.316 2.204 6.267 1.00 0.76 C ATOM 623 CG GLU A 42 -3.299 1.504 7.629 1.00 1.58 C ATOM 624 CD GLU A 42 -3.443 2.550 8.736 1.00 1.81 C ATOM 625 OE1 GLU A 42 -4.564 2.995 8.920 1.00 2.56 O ATOM 626 OE2 GLU A 42 -2.423 2.844 9.338 1.00 1.84 O ATOM 0 H GLU A 42 -2.959 2.620 3.804 1.00 0.39 H new ATOM 0 HA GLU A 42 -3.380 0.213 5.435 1.00 0.64 H new ATOM 0 HB2 GLU A 42 -2.325 2.592 6.031 1.00 0.76 H new ATOM 0 HB3 GLU A 42 -3.995 3.057 6.291 1.00 0.76 H new ATOM 0 HG2 GLU A 42 -4.112 0.780 7.689 1.00 1.58 H new ATOM 0 HG3 GLU A 42 -2.369 0.950 7.755 1.00 1.58 H new ATOM 633 N ASP A 43 -5.842 1.474 4.014 1.00 0.51 N ATOM 634 CA ASP A 43 -7.329 1.449 3.887 1.00 0.58 C ATOM 635 C ASP A 43 -7.788 0.113 3.292 1.00 0.60 C ATOM 636 O ASP A 43 -8.583 -0.591 3.882 1.00 0.94 O ATOM 637 CB ASP A 43 -7.772 2.592 2.975 1.00 0.54 C ATOM 638 CG ASP A 43 -7.623 3.920 3.721 1.00 0.56 C ATOM 639 OD1 ASP A 43 -6.520 4.441 3.681 1.00 1.02 O ATOM 640 OD2 ASP A 43 -8.620 4.338 4.286 1.00 1.03 O ATOM 0 H ASP A 43 -5.334 1.749 3.173 1.00 0.51 H new ATOM 0 HA ASP A 43 -7.775 1.566 4.874 1.00 0.58 H new ATOM 0 HB2 ASP A 43 -7.170 2.602 2.067 1.00 0.54 H new ATOM 0 HB3 ASP A 43 -8.808 2.448 2.669 1.00 0.54 H new ATOM 645 N VAL A 44 -7.275 -0.207 2.136 1.00 0.27 N ATOM 646 CA VAL A 44 -7.672 -1.492 1.488 1.00 0.28 C ATOM 647 C VAL A 44 -7.317 -2.676 2.395 1.00 0.31 C ATOM 648 O VAL A 44 -8.070 -3.622 2.508 1.00 0.25 O ATOM 649 CB VAL A 44 -6.932 -1.630 0.158 1.00 0.26 C ATOM 650 CG1 VAL A 44 -7.613 -2.710 -0.687 1.00 0.26 C ATOM 651 CG2 VAL A 44 -6.987 -0.297 -0.590 1.00 0.29 C ATOM 0 H VAL A 44 -6.605 0.358 1.615 1.00 0.27 H new ATOM 0 HA VAL A 44 -8.749 -1.490 1.318 1.00 0.28 H new ATOM 0 HB VAL A 44 -5.894 -1.906 0.342 1.00 0.26 H new ATOM 0 HG11 VAL A 44 -7.089 -2.813 -1.637 1.00 0.26 H new ATOM 0 HG12 VAL A 44 -7.586 -3.660 -0.153 1.00 0.26 H new ATOM 0 HG13 VAL A 44 -8.649 -2.427 -0.873 1.00 0.26 H new ATOM 0 HG21 VAL A 44 -6.460 -0.391 -1.540 1.00 0.29 H new ATOM 0 HG22 VAL A 44 -8.026 -0.027 -0.777 1.00 0.29 H new ATOM 0 HG23 VAL A 44 -6.514 0.478 0.013 1.00 0.29 H new ATOM 661 N GLU A 45 -6.177 -2.594 3.022 1.00 0.54 N ATOM 662 CA GLU A 45 -5.755 -3.705 3.925 1.00 0.59 C ATOM 663 C GLU A 45 -6.774 -3.885 5.056 1.00 0.44 C ATOM 664 O GLU A 45 -7.233 -4.981 5.313 1.00 0.26 O ATOM 665 CB GLU A 45 -4.387 -3.373 4.520 1.00 0.91 C ATOM 666 CG GLU A 45 -4.173 -4.210 5.782 1.00 0.73 C ATOM 667 CD GLU A 45 -2.673 -4.328 6.061 1.00 1.25 C ATOM 668 OE1 GLU A 45 -2.018 -3.307 5.935 1.00 1.43 O ATOM 669 OE2 GLU A 45 -2.268 -5.432 6.385 1.00 2.11 O ATOM 0 H GLU A 45 -5.523 -1.814 2.951 1.00 0.54 H new ATOM 0 HA GLU A 45 -5.698 -4.631 3.352 1.00 0.59 H new ATOM 0 HB2 GLU A 45 -3.601 -3.580 3.794 1.00 0.91 H new ATOM 0 HB3 GLU A 45 -4.329 -2.311 4.759 1.00 0.91 H new ATOM 0 HG2 GLU A 45 -4.677 -3.746 6.630 1.00 0.73 H new ATOM 0 HG3 GLU A 45 -4.610 -5.200 5.654 1.00 0.73 H new ATOM 676 N LYS A 46 -7.104 -2.804 5.708 1.00 0.68 N ATOM 677 CA LYS A 46 -8.089 -2.895 6.827 1.00 0.84 C ATOM 678 C LYS A 46 -9.418 -3.465 6.321 1.00 0.81 C ATOM 679 O LYS A 46 -10.262 -3.864 7.099 1.00 1.12 O ATOM 680 CB LYS A 46 -8.320 -1.499 7.403 1.00 1.03 C ATOM 681 CG LYS A 46 -9.545 -1.530 8.319 1.00 0.42 C ATOM 682 CD LYS A 46 -9.506 -0.319 9.252 1.00 0.60 C ATOM 683 CE LYS A 46 -9.507 0.961 8.413 1.00 1.85 C ATOM 684 NZ LYS A 46 -9.918 2.128 9.242 1.00 2.69 N ATOM 0 H LYS A 46 -6.740 -1.870 5.519 1.00 0.68 H new ATOM 0 HA LYS A 46 -7.695 -3.557 7.598 1.00 0.84 H new ATOM 0 HB2 LYS A 46 -7.442 -1.173 7.961 1.00 1.03 H new ATOM 0 HB3 LYS A 46 -8.471 -0.780 6.597 1.00 1.03 H new ATOM 0 HG2 LYS A 46 -10.459 -1.517 7.725 1.00 0.42 H new ATOM 0 HG3 LYS A 46 -9.556 -2.452 8.900 1.00 0.42 H new ATOM 0 HD2 LYS A 46 -10.367 -0.331 9.920 1.00 0.60 H new ATOM 0 HD3 LYS A 46 -8.615 -0.356 9.879 1.00 0.60 H new ATOM 0 HE2 LYS A 46 -8.513 1.133 8.000 1.00 1.85 H new ATOM 0 HE3 LYS A 46 -10.188 0.849 7.569 1.00 1.85 H new ATOM 0 HZ1 LYS A 46 -9.913 2.988 8.657 1.00 2.69 H new ATOM 0 HZ2 LYS A 46 -10.875 1.969 9.616 1.00 2.69 H new ATOM 0 HZ3 LYS A 46 -9.253 2.243 10.033 1.00 2.69 H new ATOM 698 N HIS A 47 -9.576 -3.490 5.025 1.00 0.61 N ATOM 699 CA HIS A 47 -10.845 -4.030 4.453 1.00 0.73 C ATOM 700 C HIS A 47 -10.670 -5.504 4.069 1.00 0.64 C ATOM 701 O HIS A 47 -11.631 -6.196 3.803 1.00 0.59 O ATOM 702 CB HIS A 47 -11.216 -3.222 3.211 1.00 0.76 C ATOM 703 CG HIS A 47 -12.083 -4.080 2.290 1.00 0.51 C ATOM 704 ND1 HIS A 47 -11.711 -5.030 1.357 1.00 0.65 N flip ATOM 705 CD2 HIS A 47 -13.336 -4.046 2.243 1.00 1.19 C flip ATOM 706 CE1 HIS A 47 -12.822 -5.542 0.771 1.00 1.26 C flip ATOM 707 NE2 HIS A 47 -13.790 -4.867 1.386 1.00 1.55 N flip ATOM 0 H HIS A 47 -8.891 -3.164 4.344 1.00 0.61 H new ATOM 0 HA HIS A 47 -11.636 -3.952 5.199 1.00 0.73 H new ATOM 0 HB2 HIS A 47 -11.754 -2.319 3.498 1.00 0.76 H new ATOM 0 HB3 HIS A 47 -10.314 -2.903 2.688 1.00 0.76 H new ATOM 0 HD2 HIS A 47 -13.951 -3.401 2.853 1.00 1.19 H new ATOM 0 HE1 HIS A 47 -12.900 -6.300 0.005 1.00 1.26 H new ATOM 0 HE2 HIS A 47 -14.783 -4.994 1.192 1.00 1.55 H new ATOM 715 N LEU A 48 -9.444 -5.949 4.050 1.00 0.67 N ATOM 716 CA LEU A 48 -9.189 -7.374 3.684 1.00 0.60 C ATOM 717 C LEU A 48 -9.324 -8.271 4.921 1.00 0.67 C ATOM 718 O LEU A 48 -10.414 -8.664 5.289 1.00 1.18 O ATOM 719 CB LEU A 48 -7.777 -7.500 3.115 1.00 0.37 C ATOM 720 CG LEU A 48 -7.808 -7.174 1.622 1.00 0.43 C ATOM 721 CD1 LEU A 48 -6.434 -6.654 1.191 1.00 0.38 C ATOM 722 CD2 LEU A 48 -8.133 -8.445 0.836 1.00 0.61 C ATOM 0 H LEU A 48 -8.615 -5.396 4.269 1.00 0.67 H new ATOM 0 HA LEU A 48 -9.919 -7.689 2.939 1.00 0.60 H new ATOM 0 HB2 LEU A 48 -7.101 -6.821 3.634 1.00 0.37 H new ATOM 0 HB3 LEU A 48 -7.397 -8.510 3.272 1.00 0.37 H new ATOM 0 HG LEU A 48 -8.567 -6.416 1.427 1.00 0.43 H new ATOM 0 HD11 LEU A 48 -6.451 -6.420 0.127 1.00 0.38 H new ATOM 0 HD12 LEU A 48 -6.192 -5.754 1.756 1.00 0.38 H new ATOM 0 HD13 LEU A 48 -5.680 -7.417 1.383 1.00 0.38 H new ATOM 0 HD21 LEU A 48 -8.156 -8.218 -0.230 1.00 0.61 H new ATOM 0 HD22 LEU A 48 -7.369 -9.198 1.030 1.00 0.61 H new ATOM 0 HD23 LEU A 48 -9.106 -8.826 1.147 1.00 0.61 H new