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 USER MOD Single : A 23 HIS : no HD1:sc= -1.73 X(o=-1.7,f=-1.5) 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+ -159:sc= 0 (180deg=-0.273) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0308 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.153 X(o=-0.15,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 3.983 0.320 -0.915 1.00 1.37 N ATOM 181 CA SER A 13 4.487 -0.887 -1.634 1.00 1.44 C ATOM 182 C SER A 13 4.379 -0.674 -3.171 1.00 1.07 C ATOM 183 O SER A 13 3.456 -0.035 -3.632 1.00 0.76 O ATOM 184 CB SER A 13 3.633 -2.090 -1.233 1.00 1.60 C ATOM 185 OG SER A 13 4.528 -2.929 -0.518 1.00 1.93 O ATOM 0 HA SER A 13 5.531 -1.059 -1.370 1.00 1.44 H new ATOM 0 HB2 SER A 13 2.788 -1.790 -0.614 1.00 1.60 H new ATOM 0 HB3 SER A 13 3.224 -2.597 -2.107 1.00 1.60 H new ATOM 0 HG SER A 13 4.054 -3.733 -0.219 1.00 1.93 H new ATOM 191 N PRO A 14 5.328 -1.214 -3.945 1.00 1.20 N ATOM 192 CA PRO A 14 5.283 -1.069 -5.410 1.00 0.94 C ATOM 193 C PRO A 14 4.046 -1.771 -5.987 1.00 0.50 C ATOM 194 O PRO A 14 3.379 -1.249 -6.857 1.00 0.52 O ATOM 195 CB PRO A 14 6.555 -1.752 -5.925 1.00 1.19 C ATOM 196 CG PRO A 14 7.244 -2.429 -4.704 1.00 1.66 C ATOM 197 CD PRO A 14 6.492 -1.975 -3.442 1.00 1.66 C ATOM 0 HA PRO A 14 5.226 -0.021 -5.706 1.00 0.94 H new ATOM 0 HB2 PRO A 14 6.312 -2.492 -6.688 1.00 1.19 H new ATOM 0 HB3 PRO A 14 7.222 -1.024 -6.388 1.00 1.19 H new ATOM 0 HG2 PRO A 14 7.214 -3.514 -4.799 1.00 1.66 H new ATOM 0 HG3 PRO A 14 8.294 -2.143 -4.649 1.00 1.66 H new ATOM 0 HD2 PRO A 14 6.176 -2.828 -2.842 1.00 1.66 H new ATOM 0 HD3 PRO A 14 7.125 -1.355 -2.807 1.00 1.66 H new ATOM 205 N ALA A 15 3.772 -2.945 -5.484 1.00 0.56 N ATOM 206 CA ALA A 15 2.593 -3.710 -5.991 1.00 0.46 C ATOM 207 C ALA A 15 1.286 -2.994 -5.636 1.00 0.38 C ATOM 208 O ALA A 15 0.224 -3.388 -6.074 1.00 0.66 O ATOM 209 CB ALA A 15 2.596 -5.103 -5.361 1.00 0.92 C ATOM 0 H ALA A 15 4.309 -3.406 -4.749 1.00 0.56 H new ATOM 0 HA ALA A 15 2.662 -3.785 -7.076 1.00 0.46 H new ATOM 0 HB1 ALA A 15 1.739 -5.669 -5.725 1.00 0.92 H new ATOM 0 HB2 ALA A 15 3.515 -5.623 -5.631 1.00 0.92 H new ATOM 0 HB3 ALA A 15 2.536 -5.012 -4.276 1.00 0.92 H new ATOM 215 N ILE A 16 1.388 -1.956 -4.853 1.00 0.24 N ATOM 216 CA ILE A 16 0.152 -1.213 -4.464 1.00 0.19 C ATOM 217 C ILE A 16 -0.726 -0.969 -5.697 1.00 0.25 C ATOM 218 O ILE A 16 -1.921 -0.781 -5.582 1.00 0.41 O ATOM 219 CB ILE A 16 0.545 0.127 -3.842 1.00 0.12 C ATOM 220 CG1 ILE A 16 -0.723 0.858 -3.380 1.00 0.38 C ATOM 221 CG2 ILE A 16 1.274 0.978 -4.884 1.00 0.44 C ATOM 222 CD1 ILE A 16 -0.325 2.142 -2.653 1.00 0.29 C ATOM 0 H ILE A 16 2.260 -1.592 -4.469 1.00 0.24 H new ATOM 0 HA ILE A 16 -0.410 -1.804 -3.741 1.00 0.19 H new ATOM 0 HB ILE A 16 1.203 -0.042 -2.989 1.00 0.12 H new ATOM 0 HG12 ILE A 16 -1.355 1.092 -4.237 1.00 0.38 H new ATOM 0 HG13 ILE A 16 -1.306 0.217 -2.719 1.00 0.38 H new ATOM 0 HG21 ILE A 16 1.555 1.934 -4.441 1.00 0.44 H new ATOM 0 HG22 ILE A 16 2.170 0.456 -5.218 1.00 0.44 H new ATOM 0 HG23 ILE A 16 0.617 1.152 -5.736 1.00 0.44 H new ATOM 0 HD11 ILE A 16 -1.222 2.666 -2.322 1.00 0.29 H new ATOM 0 HD12 ILE A 16 0.290 1.895 -1.788 1.00 0.29 H new ATOM 0 HD13 ILE A 16 0.241 2.783 -3.329 1.00 0.29 H new ATOM 234 N ARG A 17 -0.115 -0.978 -6.849 1.00 0.18 N ATOM 235 CA ARG A 17 -0.903 -0.753 -8.097 1.00 0.31 C ATOM 236 C ARG A 17 -1.519 -2.070 -8.577 1.00 0.39 C ATOM 237 O ARG A 17 -2.713 -2.162 -8.787 1.00 0.44 O ATOM 238 CB ARG A 17 0.022 -0.197 -9.181 1.00 0.31 C ATOM 239 CG ARG A 17 0.648 1.108 -8.684 1.00 0.40 C ATOM 240 CD ARG A 17 1.023 1.975 -9.888 1.00 0.70 C ATOM 241 NE ARG A 17 1.424 1.087 -11.016 1.00 1.63 N ATOM 242 CZ ARG A 17 1.401 1.552 -12.235 1.00 2.24 C ATOM 243 NH1 ARG A 17 2.131 2.593 -12.527 1.00 2.60 N ATOM 244 NH2 ARG A 17 0.649 0.959 -13.121 1.00 2.97 N ATOM 0 H ARG A 17 0.885 -1.129 -6.982 1.00 0.18 H new ATOM 0 HA ARG A 17 -1.704 -0.043 -7.893 1.00 0.31 H new ATOM 0 HB2 ARG A 17 0.801 -0.921 -9.418 1.00 0.31 H new ATOM 0 HB3 ARG A 17 -0.538 -0.020 -10.099 1.00 0.31 H new ATOM 0 HG2 ARG A 17 -0.053 1.640 -8.041 1.00 0.40 H new ATOM 0 HG3 ARG A 17 1.533 0.896 -8.084 1.00 0.40 H new ATOM 0 HD2 ARG A 17 0.178 2.599 -10.181 1.00 0.70 H new ATOM 0 HD3 ARG A 17 1.841 2.647 -9.628 1.00 0.70 H new ATOM 0 HE ARG A 17 1.713 0.125 -10.837 1.00 1.63 H new ATOM 0 HH11 ARG A 17 2.707 3.030 -11.808 1.00 2.60 H new ATOM 0 HH12 ARG A 17 2.126 2.970 -13.475 1.00 2.60 H new ATOM 0 HH21 ARG A 17 0.092 0.147 -12.856 1.00 2.97 H new ATOM 0 HH22 ARG A 17 0.618 1.308 -14.079 1.00 2.97 H new ATOM 258 N ARG A 18 -0.691 -3.065 -8.741 1.00 0.46 N ATOM 259 CA ARG A 18 -1.212 -4.385 -9.206 1.00 0.57 C ATOM 260 C ARG A 18 -1.898 -5.116 -8.046 1.00 0.51 C ATOM 261 O ARG A 18 -2.225 -6.282 -8.150 1.00 0.49 O ATOM 262 CB ARG A 18 -0.048 -5.228 -9.724 1.00 0.70 C ATOM 263 CG ARG A 18 0.759 -4.404 -10.731 1.00 0.68 C ATOM 264 CD ARG A 18 1.490 -5.350 -11.685 1.00 0.77 C ATOM 265 NE ARG A 18 2.373 -6.251 -10.893 1.00 1.03 N ATOM 266 CZ ARG A 18 3.422 -6.780 -11.460 1.00 1.55 C ATOM 267 NH1 ARG A 18 3.575 -6.650 -12.750 1.00 1.57 N ATOM 268 NH2 ARG A 18 4.284 -7.420 -10.719 1.00 2.60 N ATOM 0 H ARG A 18 0.315 -3.024 -8.575 1.00 0.46 H new ATOM 0 HA ARG A 18 -1.938 -4.227 -10.004 1.00 0.57 H new ATOM 0 HB2 ARG A 18 0.589 -5.538 -8.896 1.00 0.70 H new ATOM 0 HB3 ARG A 18 -0.422 -6.136 -10.196 1.00 0.70 H new ATOM 0 HG2 ARG A 18 0.098 -3.743 -11.291 1.00 0.68 H new ATOM 0 HG3 ARG A 18 1.475 -3.770 -10.209 1.00 0.68 H new ATOM 0 HD2 ARG A 18 0.771 -5.936 -12.258 1.00 0.77 H new ATOM 0 HD3 ARG A 18 2.080 -4.779 -12.402 1.00 0.77 H new ATOM 0 HE ARG A 18 2.159 -6.453 -9.916 1.00 1.03 H new ATOM 0 HH11 ARG A 18 2.881 -6.141 -13.297 1.00 1.57 H new ATOM 0 HH12 ARG A 18 4.389 -7.057 -13.211 1.00 1.57 H new ATOM 0 HH21 ARG A 18 4.132 -7.500 -9.714 1.00 2.60 H new ATOM 0 HH22 ARG A 18 5.110 -7.840 -11.145 1.00 2.60 H new ATOM 282 N LEU A 19 -2.101 -4.412 -6.966 1.00 0.55 N ATOM 283 CA LEU A 19 -2.766 -5.048 -5.790 1.00 0.49 C ATOM 284 C LEU A 19 -4.270 -5.182 -6.044 1.00 0.47 C ATOM 285 O LEU A 19 -4.855 -6.217 -5.797 1.00 0.53 O ATOM 286 CB LEU A 19 -2.533 -4.179 -4.555 1.00 0.49 C ATOM 287 CG LEU A 19 -2.820 -5.004 -3.299 1.00 0.42 C ATOM 288 CD1 LEU A 19 -1.525 -5.664 -2.823 1.00 0.45 C ATOM 289 CD2 LEU A 19 -3.347 -4.081 -2.199 1.00 0.37 C ATOM 0 H LEU A 19 -1.839 -3.434 -6.846 1.00 0.55 H new ATOM 0 HA LEU A 19 -2.345 -6.041 -5.631 1.00 0.49 H new ATOM 0 HB2 LEU A 19 -1.505 -3.816 -4.539 1.00 0.49 H new ATOM 0 HB3 LEU A 19 -3.180 -3.302 -4.585 1.00 0.49 H new ATOM 0 HG LEU A 19 -3.562 -5.770 -3.524 1.00 0.42 H new ATOM 0 HD11 LEU A 19 -1.725 -6.253 -1.928 1.00 0.45 H new ATOM 0 HD12 LEU A 19 -1.139 -6.315 -3.607 1.00 0.45 H new ATOM 0 HD13 LEU A 19 -0.787 -4.895 -2.594 1.00 0.45 H new ATOM 0 HD21 LEU A 19 -3.553 -4.665 -1.302 1.00 0.37 H new ATOM 0 HD22 LEU A 19 -2.600 -3.320 -1.973 1.00 0.37 H new ATOM 0 HD23 LEU A 19 -4.265 -3.599 -2.537 1.00 0.37 H new ATOM 301 N LEU A 20 -4.864 -4.128 -6.533 1.00 0.45 N ATOM 302 CA LEU A 20 -6.328 -4.175 -6.813 1.00 0.43 C ATOM 303 C LEU A 20 -6.647 -5.347 -7.745 1.00 0.34 C ATOM 304 O LEU A 20 -7.704 -5.940 -7.661 1.00 0.34 O ATOM 305 CB LEU A 20 -6.751 -2.866 -7.477 1.00 0.56 C ATOM 306 CG LEU A 20 -6.565 -1.718 -6.483 1.00 0.63 C ATOM 307 CD1 LEU A 20 -6.228 -0.437 -7.251 1.00 0.84 C ATOM 308 CD2 LEU A 20 -7.865 -1.512 -5.705 1.00 0.62 C ATOM 0 H LEU A 20 -4.404 -3.243 -6.749 1.00 0.45 H new ATOM 0 HA LEU A 20 -6.871 -4.309 -5.877 1.00 0.43 H new ATOM 0 HB2 LEU A 20 -6.155 -2.689 -8.372 1.00 0.56 H new ATOM 0 HB3 LEU A 20 -7.792 -2.924 -7.794 1.00 0.56 H new ATOM 0 HG LEU A 20 -5.756 -1.956 -5.792 1.00 0.63 H new ATOM 0 HD11 LEU A 20 -6.094 0.385 -6.547 1.00 0.84 H new ATOM 0 HD12 LEU A 20 -5.308 -0.583 -7.817 1.00 0.84 H new ATOM 0 HD13 LEU A 20 -7.041 -0.199 -7.936 1.00 0.84 H new ATOM 0 HD21 LEU A 20 -7.738 -0.695 -4.995 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -8.670 -1.268 -6.399 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -8.115 -2.426 -5.166 1.00 0.62 H new ATOM 320 N ALA A 21 -5.724 -5.654 -8.613 1.00 0.32 N ATOM 321 CA ALA A 21 -5.953 -6.787 -9.556 1.00 0.33 C ATOM 322 C ALA A 21 -5.507 -8.103 -8.911 1.00 0.17 C ATOM 323 O ALA A 21 -5.829 -9.173 -9.388 1.00 0.31 O ATOM 324 CB ALA A 21 -5.149 -6.547 -10.832 1.00 0.46 C ATOM 0 H ALA A 21 -4.829 -5.175 -8.711 1.00 0.32 H new ATOM 0 HA ALA A 21 -7.015 -6.850 -9.794 1.00 0.33 H new ATOM 0 HB1 ALA A 21 -5.312 -7.372 -11.525 1.00 0.46 H new ATOM 0 HB2 ALA A 21 -5.471 -5.614 -11.295 1.00 0.46 H new ATOM 0 HB3 ALA A 21 -4.089 -6.483 -10.587 1.00 0.46 H new ATOM 330 N GLU A 22 -4.776 -7.992 -7.835 1.00 0.17 N ATOM 331 CA GLU A 22 -4.299 -9.225 -7.142 1.00 0.40 C ATOM 332 C GLU A 22 -5.437 -9.846 -6.325 1.00 0.44 C ATOM 333 O GLU A 22 -5.366 -10.995 -5.936 1.00 0.97 O ATOM 334 CB GLU A 22 -3.146 -8.859 -6.212 1.00 0.56 C ATOM 335 CG GLU A 22 -2.515 -10.143 -5.668 1.00 0.79 C ATOM 336 CD GLU A 22 -1.251 -9.792 -4.881 1.00 1.73 C ATOM 337 OE1 GLU A 22 -1.419 -9.242 -3.805 1.00 2.73 O ATOM 338 OE2 GLU A 22 -0.189 -10.093 -5.400 1.00 1.84 O ATOM 0 H GLU A 22 -4.490 -7.111 -7.408 1.00 0.17 H new ATOM 0 HA GLU A 22 -3.963 -9.949 -7.885 1.00 0.40 H new ATOM 0 HB2 GLU A 22 -2.401 -8.272 -6.749 1.00 0.56 H new ATOM 0 HB3 GLU A 22 -3.507 -8.240 -5.391 1.00 0.56 H new ATOM 0 HG2 GLU A 22 -3.223 -10.666 -5.026 1.00 0.79 H new ATOM 0 HG3 GLU A 22 -2.271 -10.818 -6.489 1.00 0.79 H new ATOM 345 N HIS A 23 -6.458 -9.067 -6.084 1.00 0.10 N ATOM 346 CA HIS A 23 -7.618 -9.586 -5.295 1.00 0.15 C ATOM 347 C HIS A 23 -8.933 -9.180 -5.968 1.00 0.18 C ATOM 348 O HIS A 23 -10.001 -9.389 -5.428 1.00 0.14 O ATOM 349 CB HIS A 23 -7.566 -8.999 -3.886 1.00 0.19 C ATOM 350 CG HIS A 23 -6.149 -9.145 -3.327 1.00 0.16 C ATOM 351 ND1 HIS A 23 -5.529 -10.230 -3.215 1.00 0.22 N ATOM 352 CD2 HIS A 23 -5.283 -8.180 -2.848 1.00 0.11 C ATOM 353 CE1 HIS A 23 -4.373 -10.053 -2.717 1.00 0.20 C ATOM 354 NE2 HIS A 23 -4.129 -8.772 -2.452 1.00 0.09 N ATOM 0 H HIS A 23 -6.541 -8.100 -6.396 1.00 0.10 H new ATOM 0 HA HIS A 23 -7.565 -10.674 -5.247 1.00 0.15 H new ATOM 0 HB2 HIS A 23 -7.854 -7.948 -3.907 1.00 0.19 H new ATOM 0 HB3 HIS A 23 -8.278 -9.512 -3.240 1.00 0.19 H new ATOM 0 HD2 HIS A 23 -5.492 -7.122 -2.797 1.00 0.11 H new ATOM 0 HE1 HIS A 23 -3.669 -10.851 -2.530 1.00 0.20 H new ATOM 0 HE2 HIS A 23 -3.292 -8.346 -2.054 1.00 0.09 H new ATOM 362 N ASN A 24 -8.824 -8.606 -7.136 1.00 0.38 N ATOM 363 CA ASN A 24 -10.057 -8.178 -7.860 1.00 0.42 C ATOM 364 C ASN A 24 -10.972 -7.384 -6.922 1.00 0.32 C ATOM 365 O ASN A 24 -11.979 -7.888 -6.465 1.00 0.38 O ATOM 366 CB ASN A 24 -10.794 -9.416 -8.366 1.00 0.48 C ATOM 367 CG ASN A 24 -9.801 -10.344 -9.068 1.00 1.32 C ATOM 368 OD1 ASN A 24 -9.160 -9.971 -10.031 1.00 1.72 O ATOM 369 ND2 ASN A 24 -9.642 -11.559 -8.619 1.00 2.57 N ATOM 0 H ASN A 24 -7.945 -8.416 -7.617 1.00 0.38 H new ATOM 0 HA ASN A 24 -9.779 -7.542 -8.701 1.00 0.42 H new ATOM 0 HB2 ASN A 24 -11.269 -9.936 -7.534 1.00 0.48 H new ATOM 0 HB3 ASN A 24 -11.587 -9.125 -9.055 1.00 0.48 H new ATOM 0 HD21 ASN A 24 -8.983 -12.189 -9.076 1.00 2.57 H new ATOM 0 HD22 ASN A 24 -10.177 -11.878 -7.811 1.00 2.57 H new ATOM 376 N LEU A 25 -10.597 -6.157 -6.658 1.00 0.39 N ATOM 377 CA LEU A 25 -11.429 -5.305 -5.751 1.00 0.34 C ATOM 378 C LEU A 25 -11.612 -3.911 -6.360 1.00 0.37 C ATOM 379 O LEU A 25 -10.718 -3.385 -6.993 1.00 0.53 O ATOM 380 CB LEU A 25 -10.725 -5.180 -4.398 1.00 0.34 C ATOM 381 CG LEU A 25 -10.642 -6.564 -3.735 1.00 0.56 C ATOM 382 CD1 LEU A 25 -9.823 -6.453 -2.448 1.00 0.25 C ATOM 383 CD2 LEU A 25 -12.053 -7.065 -3.390 1.00 1.04 C ATOM 0 H LEU A 25 -9.758 -5.710 -7.028 1.00 0.39 H new ATOM 0 HA LEU A 25 -12.408 -5.766 -5.621 1.00 0.34 H new ATOM 0 HB2 LEU A 25 -9.725 -4.769 -4.533 1.00 0.34 H new ATOM 0 HB3 LEU A 25 -11.270 -4.489 -3.755 1.00 0.34 H new ATOM 0 HG LEU A 25 -10.169 -7.265 -4.422 1.00 0.56 H new ATOM 0 HD11 LEU A 25 -9.760 -7.431 -1.972 1.00 0.25 H new ATOM 0 HD12 LEU A 25 -8.820 -6.099 -2.685 1.00 0.25 H new ATOM 0 HD13 LEU A 25 -10.305 -5.750 -1.769 1.00 0.25 H new ATOM 0 HD21 LEU A 25 -11.986 -8.046 -2.920 1.00 1.04 H new ATOM 0 HD22 LEU A 25 -12.529 -6.366 -2.703 1.00 1.04 H new ATOM 0 HD23 LEU A 25 -12.646 -7.139 -4.302 1.00 1.04 H new ATOM 395 N ASP A 26 -12.768 -3.344 -6.154 1.00 0.27 N ATOM 396 CA ASP A 26 -13.029 -1.986 -6.714 1.00 0.33 C ATOM 397 C ASP A 26 -12.699 -0.912 -5.671 1.00 0.35 C ATOM 398 O ASP A 26 -13.367 -0.795 -4.663 1.00 0.34 O ATOM 399 CB ASP A 26 -14.501 -1.880 -7.106 1.00 0.38 C ATOM 400 CG ASP A 26 -15.337 -2.766 -6.179 1.00 1.46 C ATOM 401 OD1 ASP A 26 -15.139 -2.635 -4.982 1.00 2.74 O ATOM 402 OD2 ASP A 26 -16.124 -3.524 -6.719 1.00 1.83 O ATOM 0 H ASP A 26 -13.538 -3.757 -5.627 1.00 0.27 H new ATOM 0 HA ASP A 26 -12.400 -1.832 -7.590 1.00 0.33 H new ATOM 0 HB2 ASP A 26 -14.834 -0.845 -7.036 1.00 0.38 H new ATOM 0 HB3 ASP A 26 -14.636 -2.189 -8.143 1.00 0.38 H new ATOM 407 N ALA A 27 -11.675 -0.152 -5.939 1.00 0.41 N ATOM 408 CA ALA A 27 -11.284 0.920 -4.977 1.00 0.47 C ATOM 409 C ALA A 27 -12.458 1.878 -4.749 1.00 0.43 C ATOM 410 O ALA A 27 -12.467 2.639 -3.802 1.00 0.53 O ATOM 411 CB ALA A 27 -10.099 1.694 -5.549 1.00 0.52 C ATOM 0 H ALA A 27 -11.095 -0.224 -6.775 1.00 0.41 H new ATOM 0 HA ALA A 27 -11.008 0.467 -4.025 1.00 0.47 H new ATOM 0 HB1 ALA A 27 -9.807 2.479 -4.852 1.00 0.52 H new ATOM 0 HB2 ALA A 27 -9.261 1.015 -5.702 1.00 0.52 H new ATOM 0 HB3 ALA A 27 -10.382 2.141 -6.502 1.00 0.52 H new ATOM 417 N SER A 28 -13.423 1.820 -5.625 1.00 0.31 N ATOM 418 CA SER A 28 -14.603 2.722 -5.475 1.00 0.31 C ATOM 419 C SER A 28 -15.403 2.345 -4.224 1.00 0.27 C ATOM 420 O SER A 28 -16.216 3.112 -3.749 1.00 0.22 O ATOM 421 CB SER A 28 -15.494 2.588 -6.709 1.00 0.42 C ATOM 422 OG SER A 28 -14.718 3.146 -7.760 1.00 1.56 O ATOM 0 H SER A 28 -13.448 1.195 -6.430 1.00 0.31 H new ATOM 0 HA SER A 28 -14.258 3.751 -5.375 1.00 0.31 H new ATOM 0 HB2 SER A 28 -15.744 1.546 -6.908 1.00 0.42 H new ATOM 0 HB3 SER A 28 -16.435 3.123 -6.581 1.00 0.42 H new ATOM 0 HG SER A 28 -15.221 3.098 -8.599 1.00 1.56 H new ATOM 428 N ALA A 29 -15.155 1.167 -3.719 1.00 0.43 N ATOM 429 CA ALA A 29 -15.894 0.721 -2.501 1.00 0.48 C ATOM 430 C ALA A 29 -15.100 1.074 -1.238 1.00 0.50 C ATOM 431 O ALA A 29 -15.627 1.048 -0.145 1.00 0.77 O ATOM 432 CB ALA A 29 -16.100 -0.791 -2.569 1.00 0.60 C ATOM 0 H ALA A 29 -14.480 0.499 -4.092 1.00 0.43 H new ATOM 0 HA ALA A 29 -16.858 1.227 -2.461 1.00 0.48 H new ATOM 0 HB1 ALA A 29 -16.639 -1.125 -1.683 1.00 0.60 H new ATOM 0 HB2 ALA A 29 -16.677 -1.040 -3.460 1.00 0.60 H new ATOM 0 HB3 ALA A 29 -15.131 -1.289 -2.613 1.00 0.60 H new ATOM 438 N ILE A 30 -13.849 1.394 -1.419 1.00 0.35 N ATOM 439 CA ILE A 30 -13.007 1.749 -0.238 1.00 0.33 C ATOM 440 C ILE A 30 -12.995 3.269 -0.037 1.00 0.33 C ATOM 441 O ILE A 30 -12.892 4.021 -0.986 1.00 0.32 O ATOM 442 CB ILE A 30 -11.572 1.254 -0.479 1.00 0.38 C ATOM 443 CG1 ILE A 30 -11.600 -0.247 -0.843 1.00 0.52 C ATOM 444 CG2 ILE A 30 -10.722 1.478 0.786 1.00 0.38 C ATOM 445 CD1 ILE A 30 -12.343 -1.043 0.239 1.00 0.57 C ATOM 0 H ILE A 30 -13.376 1.426 -2.322 1.00 0.35 H new ATOM 0 HA ILE A 30 -13.419 1.278 0.654 1.00 0.33 H new ATOM 0 HB ILE A 30 -11.128 1.813 -1.303 1.00 0.38 H new ATOM 0 HG12 ILE A 30 -12.090 -0.385 -1.807 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -10.582 -0.622 -0.946 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -9.706 1.125 0.609 1.00 0.38 H new ATOM 0 HG22 ILE A 30 -10.700 2.541 1.026 1.00 0.38 H new ATOM 0 HG23 ILE A 30 -11.157 0.927 1.619 1.00 0.38 H new ATOM 0 HD11 ILE A 30 -12.355 -2.099 -0.030 1.00 0.57 H new ATOM 0 HD12 ILE A 30 -11.835 -0.918 1.196 1.00 0.57 H new ATOM 0 HD13 ILE A 30 -13.367 -0.678 0.321 1.00 0.57 H new ATOM 457 N LYS A 31 -13.101 3.686 1.194 1.00 0.49 N ATOM 458 CA LYS A 31 -13.095 5.152 1.476 1.00 0.66 C ATOM 459 C LYS A 31 -11.654 5.654 1.620 1.00 0.64 C ATOM 460 O LYS A 31 -11.060 5.550 2.675 1.00 0.98 O ATOM 461 CB LYS A 31 -13.860 5.414 2.772 1.00 0.88 C ATOM 462 CG LYS A 31 -15.292 4.893 2.623 1.00 1.26 C ATOM 463 CD LYS A 31 -16.078 5.214 3.896 1.00 1.57 C ATOM 464 CE LYS A 31 -16.916 3.996 4.289 1.00 2.72 C ATOM 465 NZ LYS A 31 -17.832 3.612 3.178 1.00 3.26 N ATOM 0 H LYS A 31 -13.191 3.083 2.012 1.00 0.49 H new ATOM 0 HA LYS A 31 -13.572 5.681 0.651 1.00 0.66 H new ATOM 0 HB2 LYS A 31 -13.365 4.919 3.607 1.00 0.88 H new ATOM 0 HB3 LYS A 31 -13.869 6.481 2.994 1.00 0.88 H new ATOM 0 HG2 LYS A 31 -15.771 5.354 1.759 1.00 1.26 H new ATOM 0 HG3 LYS A 31 -15.284 3.817 2.447 1.00 1.26 H new ATOM 0 HD2 LYS A 31 -15.395 5.476 4.704 1.00 1.57 H new ATOM 0 HD3 LYS A 31 -16.723 6.077 3.732 1.00 1.57 H new ATOM 0 HE2 LYS A 31 -16.261 3.160 4.533 1.00 2.72 H new ATOM 0 HE3 LYS A 31 -17.495 4.219 5.185 1.00 2.72 H new ATOM 0 HZ1 LYS A 31 -18.618 3.045 3.556 1.00 3.26 H new ATOM 0 HZ2 LYS A 31 -18.209 4.470 2.727 1.00 3.26 H new ATOM 0 HZ3 LYS A 31 -17.309 3.053 2.474 1.00 3.26 H new ATOM 479 N GLY A 32 -11.124 6.190 0.554 1.00 0.48 N ATOM 480 CA GLY A 32 -9.725 6.700 0.609 1.00 0.41 C ATOM 481 C GLY A 32 -9.650 7.978 1.448 1.00 0.41 C ATOM 482 O GLY A 32 -9.737 9.071 0.924 1.00 0.33 O ATOM 0 H GLY A 32 -11.594 6.296 -0.345 1.00 0.48 H new ATOM 0 HA2 GLY A 32 -9.071 5.939 1.036 1.00 0.41 H new ATOM 0 HA3 GLY A 32 -9.365 6.899 -0.400 1.00 0.41 H new ATOM 486 N THR A 33 -9.488 7.809 2.736 1.00 0.80 N ATOM 487 CA THR A 33 -9.402 9.001 3.635 1.00 0.86 C ATOM 488 C THR A 33 -7.951 9.226 4.075 1.00 1.37 C ATOM 489 O THR A 33 -7.695 9.649 5.186 1.00 2.04 O ATOM 490 CB THR A 33 -10.275 8.760 4.869 1.00 1.08 C ATOM 491 OG1 THR A 33 -10.036 7.401 5.223 1.00 1.59 O ATOM 492 CG2 THR A 33 -11.761 8.832 4.527 1.00 0.99 C ATOM 0 H THR A 33 -9.412 6.905 3.202 1.00 0.80 H new ATOM 0 HA THR A 33 -9.750 9.883 3.098 1.00 0.86 H new ATOM 0 HB THR A 33 -10.044 9.497 5.638 1.00 1.08 H new ATOM 0 HG1 THR A 33 -10.566 7.171 6.015 1.00 1.59 H new ATOM 0 HG21 THR A 33 -12.350 8.656 5.427 1.00 0.99 H new ATOM 0 HG22 THR A 33 -11.995 9.819 4.127 1.00 0.99 H new ATOM 0 HG23 THR A 33 -12.000 8.073 3.782 1.00 0.99 H new ATOM 500 N GLY A 34 -7.032 8.937 3.195 1.00 1.08 N ATOM 501 CA GLY A 34 -5.597 9.128 3.546 1.00 1.56 C ATOM 502 C GLY A 34 -5.227 10.612 3.490 1.00 1.48 C ATOM 503 O GLY A 34 -6.076 11.460 3.303 1.00 1.10 O ATOM 0 H GLY A 34 -7.210 8.580 2.256 1.00 1.08 H new ATOM 0 HA2 GLY A 34 -5.405 8.736 4.545 1.00 1.56 H new ATOM 0 HA3 GLY A 34 -4.969 8.564 2.856 1.00 1.56 H new ATOM 507 N VAL A 35 -3.963 10.895 3.655 1.00 1.89 N ATOM 508 CA VAL A 35 -3.520 12.320 3.615 1.00 1.92 C ATOM 509 C VAL A 35 -3.923 12.961 2.282 1.00 1.84 C ATOM 510 O VAL A 35 -3.543 12.492 1.227 1.00 2.30 O ATOM 511 CB VAL A 35 -2.002 12.376 3.769 1.00 2.35 C ATOM 512 CG1 VAL A 35 -1.548 13.836 3.745 1.00 2.42 C ATOM 513 CG2 VAL A 35 -1.609 11.748 5.107 1.00 2.49 C ATOM 0 H VAL A 35 -3.224 10.210 3.814 1.00 1.89 H new ATOM 0 HA VAL A 35 -3.996 12.868 4.428 1.00 1.92 H new ATOM 0 HB VAL A 35 -1.528 11.830 2.953 1.00 2.35 H new ATOM 0 HG11 VAL A 35 -0.465 13.882 3.855 1.00 2.42 H new ATOM 0 HG12 VAL A 35 -1.836 14.291 2.798 1.00 2.42 H new ATOM 0 HG13 VAL A 35 -2.019 14.377 4.566 1.00 2.42 H new ATOM 0 HG21 VAL A 35 -0.526 11.785 5.222 1.00 2.49 H new ATOM 0 HG22 VAL A 35 -2.080 12.300 5.920 1.00 2.49 H new ATOM 0 HG23 VAL A 35 -1.941 10.710 5.133 1.00 2.49 H new ATOM 523 N GLY A 36 -4.681 14.019 2.360 1.00 1.84 N ATOM 524 CA GLY A 36 -5.114 14.701 1.108 1.00 1.84 C ATOM 525 C GLY A 36 -6.427 14.101 0.599 1.00 1.68 C ATOM 526 O GLY A 36 -7.068 14.652 -0.274 1.00 1.64 O ATOM 0 H GLY A 36 -5.017 14.438 3.227 1.00 1.84 H new ATOM 0 HA2 GLY A 36 -5.242 15.768 1.293 1.00 1.84 H new ATOM 0 HA3 GLY A 36 -4.341 14.600 0.346 1.00 1.84 H new ATOM 530 N GLY A 37 -6.801 12.982 1.156 1.00 1.70 N ATOM 531 CA GLY A 37 -8.068 12.334 0.717 1.00 1.71 C ATOM 532 C GLY A 37 -7.790 11.307 -0.383 1.00 1.34 C ATOM 533 O GLY A 37 -8.693 10.854 -1.056 1.00 1.58 O ATOM 0 H GLY A 37 -6.289 12.492 1.890 1.00 1.70 H new ATOM 0 HA2 GLY A 37 -8.547 11.846 1.566 1.00 1.71 H new ATOM 0 HA3 GLY A 37 -8.762 13.090 0.350 1.00 1.71 H new ATOM 537 N ARG A 38 -6.541 10.961 -0.542 1.00 0.89 N ATOM 538 CA ARG A 38 -6.187 9.964 -1.592 1.00 0.63 C ATOM 539 C ARG A 38 -6.428 8.544 -1.073 1.00 0.58 C ATOM 540 O ARG A 38 -6.642 8.340 0.106 1.00 0.70 O ATOM 541 CB ARG A 38 -4.713 10.128 -1.963 1.00 0.28 C ATOM 542 CG ARG A 38 -4.609 10.954 -3.248 1.00 0.87 C ATOM 543 CD ARG A 38 -3.133 11.222 -3.555 1.00 0.67 C ATOM 544 NE ARG A 38 -3.015 11.745 -4.945 1.00 2.06 N ATOM 545 CZ ARG A 38 -4.033 12.352 -5.493 1.00 3.09 C ATOM 546 NH1 ARG A 38 -4.903 11.645 -6.160 1.00 4.07 N ATOM 547 NH2 ARG A 38 -4.145 13.644 -5.356 1.00 3.73 N ATOM 0 H ARG A 38 -5.758 11.321 0.004 1.00 0.89 H new ATOM 0 HA ARG A 38 -6.811 10.130 -2.470 1.00 0.63 H new ATOM 0 HB2 ARG A 38 -4.174 10.621 -1.154 1.00 0.28 H new ATOM 0 HB3 ARG A 38 -4.250 9.151 -2.105 1.00 0.28 H new ATOM 0 HG2 ARG A 38 -5.074 10.420 -4.077 1.00 0.87 H new ATOM 0 HG3 ARG A 38 -5.146 11.896 -3.134 1.00 0.87 H new ATOM 0 HD2 ARG A 38 -2.725 11.942 -2.846 1.00 0.67 H new ATOM 0 HD3 ARG A 38 -2.553 10.305 -3.447 1.00 0.67 H new ATOM 0 HE ARG A 38 -2.145 11.630 -5.465 1.00 2.06 H new ATOM 0 HH11 ARG A 38 -4.781 10.636 -6.246 1.00 4.07 H new ATOM 0 HH12 ARG A 38 -5.705 12.101 -6.595 1.00 4.07 H new ATOM 0 HH21 ARG A 38 -3.444 14.164 -4.828 1.00 3.73 H new ATOM 0 HH22 ARG A 38 -4.934 14.135 -5.777 1.00 3.73 H new ATOM 561 N LEU A 39 -6.389 7.591 -1.966 1.00 0.42 N ATOM 562 CA LEU A 39 -6.616 6.178 -1.543 1.00 0.39 C ATOM 563 C LEU A 39 -5.274 5.468 -1.340 1.00 0.34 C ATOM 564 O LEU A 39 -4.648 5.034 -2.287 1.00 0.84 O ATOM 565 CB LEU A 39 -7.427 5.458 -2.631 1.00 0.66 C ATOM 566 CG LEU A 39 -7.452 3.944 -2.358 1.00 0.39 C ATOM 567 CD1 LEU A 39 -7.862 3.688 -0.904 1.00 0.56 C ATOM 568 CD2 LEU A 39 -8.474 3.288 -3.287 1.00 1.07 C ATOM 0 H LEU A 39 -6.212 7.727 -2.961 1.00 0.42 H new ATOM 0 HA LEU A 39 -7.164 6.162 -0.601 1.00 0.39 H new ATOM 0 HB2 LEU A 39 -8.445 5.848 -2.655 1.00 0.66 H new ATOM 0 HB3 LEU A 39 -6.989 5.652 -3.610 1.00 0.66 H new ATOM 0 HG LEU A 39 -6.461 3.526 -2.535 1.00 0.39 H new ATOM 0 HD11 LEU A 39 -7.879 2.615 -0.714 1.00 0.56 H new ATOM 0 HD12 LEU A 39 -7.145 4.164 -0.235 1.00 0.56 H new ATOM 0 HD13 LEU A 39 -8.854 4.103 -0.727 1.00 0.56 H new ATOM 0 HD21 LEU A 39 -8.499 2.214 -3.101 1.00 1.07 H new ATOM 0 HD22 LEU A 39 -9.461 3.712 -3.100 1.00 1.07 H new ATOM 0 HD23 LEU A 39 -8.192 3.470 -4.324 1.00 1.07 H new ATOM 580 N THR A 40 -4.861 5.365 -0.107 1.00 0.14 N ATOM 581 CA THR A 40 -3.563 4.687 0.176 1.00 0.26 C ATOM 582 C THR A 40 -3.795 3.200 0.460 1.00 0.24 C ATOM 583 O THR A 40 -4.812 2.647 0.094 1.00 0.29 O ATOM 584 CB THR A 40 -2.913 5.344 1.396 1.00 0.51 C ATOM 585 OG1 THR A 40 -3.808 5.078 2.472 1.00 0.47 O ATOM 586 CG2 THR A 40 -2.882 6.863 1.264 1.00 0.73 C ATOM 0 H THR A 40 -5.360 5.717 0.710 1.00 0.14 H new ATOM 0 HA THR A 40 -2.910 4.782 -0.691 1.00 0.26 H new ATOM 0 HB THR A 40 -1.897 4.970 1.522 1.00 0.51 H new ATOM 0 HG1 THR A 40 -3.454 5.471 3.297 1.00 0.47 H new ATOM 0 HG21 THR A 40 -2.414 7.296 2.148 1.00 0.73 H new ATOM 0 HG22 THR A 40 -2.310 7.140 0.378 1.00 0.73 H new ATOM 0 HG23 THR A 40 -3.900 7.241 1.171 1.00 0.73 H new ATOM 594 N ARG A 41 -2.842 2.585 1.104 1.00 0.28 N ATOM 595 CA ARG A 41 -2.990 1.134 1.421 1.00 0.31 C ATOM 596 C ARG A 41 -3.593 0.960 2.819 1.00 0.19 C ATOM 597 O ARG A 41 -4.271 -0.011 3.090 1.00 0.34 O ATOM 598 CB ARG A 41 -1.614 0.470 1.372 1.00 0.48 C ATOM 599 CG ARG A 41 -1.746 -0.994 1.790 1.00 0.44 C ATOM 600 CD ARG A 41 -1.198 -1.160 3.208 1.00 1.53 C ATOM 601 NE ARG A 41 0.288 -1.051 3.169 1.00 1.22 N ATOM 602 CZ ARG A 41 1.004 -1.788 3.971 1.00 1.36 C ATOM 603 NH1 ARG A 41 1.166 -1.402 5.207 1.00 2.48 N ATOM 604 NH2 ARG A 41 1.537 -2.887 3.511 1.00 0.89 N ATOM 0 H ARG A 41 -1.975 3.018 1.422 1.00 0.28 H new ATOM 0 HA ARG A 41 -3.653 0.670 0.690 1.00 0.31 H new ATOM 0 HB2 ARG A 41 -1.200 0.537 0.366 1.00 0.48 H new ATOM 0 HB3 ARG A 41 -0.923 0.989 2.036 1.00 0.48 H new ATOM 0 HG2 ARG A 41 -2.790 -1.303 1.752 1.00 0.44 H new ATOM 0 HG3 ARG A 41 -1.198 -1.634 1.098 1.00 0.44 H new ATOM 0 HD2 ARG A 41 -1.615 -0.396 3.865 1.00 1.53 H new ATOM 0 HD3 ARG A 41 -1.494 -2.127 3.615 1.00 1.53 H new ATOM 0 HE ARG A 41 0.740 -0.406 2.521 1.00 1.22 H new ATOM 0 HH11 ARG A 41 0.735 -0.536 5.531 1.00 2.48 H new ATOM 0 HH12 ARG A 41 1.723 -1.966 5.849 1.00 2.48 H new ATOM 0 HH21 ARG A 41 1.390 -3.157 2.538 1.00 0.89 H new ATOM 0 HH22 ARG A 41 2.100 -3.476 4.124 1.00 0.89 H new ATOM 618 N GLU A 42 -3.333 1.909 3.678 1.00 0.20 N ATOM 619 CA GLU A 42 -3.885 1.815 5.061 1.00 0.25 C ATOM 620 C GLU A 42 -5.409 1.663 5.012 1.00 0.24 C ATOM 621 O GLU A 42 -6.000 1.029 5.862 1.00 0.72 O ATOM 622 CB GLU A 42 -3.525 3.085 5.830 1.00 0.35 C ATOM 623 CG GLU A 42 -3.863 2.889 7.310 1.00 1.25 C ATOM 624 CD GLU A 42 -4.617 4.116 7.824 1.00 2.46 C ATOM 625 OE1 GLU A 42 -5.690 4.354 7.292 1.00 3.42 O ATOM 626 OE2 GLU A 42 -4.080 4.746 8.720 1.00 2.70 O ATOM 0 H GLU A 42 -2.769 2.737 3.486 1.00 0.20 H new ATOM 0 HA GLU A 42 -3.459 0.944 5.560 1.00 0.25 H new ATOM 0 HB2 GLU A 42 -2.464 3.307 5.713 1.00 0.35 H new ATOM 0 HB3 GLU A 42 -4.075 3.936 5.428 1.00 0.35 H new ATOM 0 HG2 GLU A 42 -4.471 1.994 7.440 1.00 1.25 H new ATOM 0 HG3 GLU A 42 -2.950 2.741 7.887 1.00 1.25 H new ATOM 633 N ASP A 43 -6.011 2.249 4.013 1.00 0.42 N ATOM 634 CA ASP A 43 -7.495 2.147 3.890 1.00 0.36 C ATOM 635 C ASP A 43 -7.889 0.746 3.412 1.00 0.42 C ATOM 636 O ASP A 43 -8.808 0.144 3.932 1.00 0.56 O ATOM 637 CB ASP A 43 -7.986 3.187 2.884 1.00 0.28 C ATOM 638 CG ASP A 43 -7.479 4.570 3.298 1.00 0.37 C ATOM 639 OD1 ASP A 43 -7.889 5.000 4.363 1.00 0.97 O ATOM 640 OD2 ASP A 43 -6.711 5.119 2.525 1.00 1.70 O ATOM 0 H ASP A 43 -5.546 2.789 3.283 1.00 0.42 H new ATOM 0 HA ASP A 43 -7.951 2.329 4.863 1.00 0.36 H new ATOM 0 HB2 ASP A 43 -7.628 2.940 1.884 1.00 0.28 H new ATOM 0 HB3 ASP A 43 -9.075 3.184 2.843 1.00 0.28 H new ATOM 645 N VAL A 44 -7.184 0.257 2.429 1.00 0.37 N ATOM 646 CA VAL A 44 -7.501 -1.104 1.904 1.00 0.44 C ATOM 647 C VAL A 44 -7.219 -2.161 2.978 1.00 0.58 C ATOM 648 O VAL A 44 -7.835 -3.208 3.000 1.00 0.62 O ATOM 649 CB VAL A 44 -6.631 -1.380 0.678 1.00 0.59 C ATOM 650 CG1 VAL A 44 -7.181 -2.597 -0.066 1.00 0.53 C ATOM 651 CG2 VAL A 44 -6.667 -0.164 -0.250 1.00 0.70 C ATOM 0 H VAL A 44 -6.409 0.735 1.969 1.00 0.37 H new ATOM 0 HA VAL A 44 -8.555 -1.149 1.631 1.00 0.44 H new ATOM 0 HB VAL A 44 -5.605 -1.573 0.991 1.00 0.59 H new ATOM 0 HG11 VAL A 44 -6.564 -2.798 -0.942 1.00 0.53 H new ATOM 0 HG12 VAL A 44 -7.167 -3.464 0.594 1.00 0.53 H new ATOM 0 HG13 VAL A 44 -8.205 -2.398 -0.382 1.00 0.53 H new ATOM 0 HG21 VAL A 44 -6.048 -0.356 -1.126 1.00 0.70 H new ATOM 0 HG22 VAL A 44 -7.694 0.023 -0.565 1.00 0.70 H new ATOM 0 HG23 VAL A 44 -6.285 0.709 0.279 1.00 0.70 H new ATOM 661 N GLU A 45 -6.291 -1.860 3.845 1.00 0.67 N ATOM 662 CA GLU A 45 -5.950 -2.834 4.926 1.00 0.84 C ATOM 663 C GLU A 45 -7.223 -3.314 5.633 1.00 0.62 C ATOM 664 O GLU A 45 -7.406 -4.495 5.851 1.00 0.60 O ATOM 665 CB GLU A 45 -5.033 -2.151 5.939 1.00 1.13 C ATOM 666 CG GLU A 45 -4.137 -3.203 6.595 1.00 1.09 C ATOM 667 CD GLU A 45 -3.626 -2.665 7.934 1.00 1.87 C ATOM 668 OE1 GLU A 45 -4.476 -2.320 8.739 1.00 2.79 O ATOM 669 OE2 GLU A 45 -2.414 -2.631 8.076 1.00 1.95 O ATOM 0 H GLU A 45 -5.757 -0.991 3.854 1.00 0.67 H new ATOM 0 HA GLU A 45 -5.448 -3.696 4.486 1.00 0.84 H new ATOM 0 HB2 GLU A 45 -4.424 -1.395 5.444 1.00 1.13 H new ATOM 0 HB3 GLU A 45 -5.626 -1.638 6.696 1.00 1.13 H new ATOM 0 HG2 GLU A 45 -4.694 -4.127 6.750 1.00 1.09 H new ATOM 0 HG3 GLU A 45 -3.298 -3.442 5.941 1.00 1.09 H new ATOM 676 N LYS A 46 -8.072 -2.385 5.980 1.00 0.54 N ATOM 677 CA LYS A 46 -9.335 -2.770 6.676 1.00 0.51 C ATOM 678 C LYS A 46 -10.325 -3.387 5.682 1.00 0.36 C ATOM 679 O LYS A 46 -11.513 -3.144 5.752 1.00 0.96 O ATOM 680 CB LYS A 46 -9.957 -1.525 7.307 1.00 0.68 C ATOM 681 CG LYS A 46 -10.777 -1.937 8.530 1.00 1.71 C ATOM 682 CD LYS A 46 -11.483 -0.705 9.099 1.00 2.07 C ATOM 683 CE LYS A 46 -11.571 -0.834 10.621 1.00 2.31 C ATOM 684 NZ LYS A 46 -10.282 -0.435 11.253 1.00 1.46 N ATOM 0 H LYS A 46 -7.949 -1.386 5.814 1.00 0.54 H new ATOM 0 HA LYS A 46 -9.108 -3.506 7.447 1.00 0.51 H new ATOM 0 HB2 LYS A 46 -9.177 -0.822 7.598 1.00 0.68 H new ATOM 0 HB3 LYS A 46 -10.593 -1.015 6.583 1.00 0.68 H new ATOM 0 HG2 LYS A 46 -11.509 -2.695 8.253 1.00 1.71 H new ATOM 0 HG3 LYS A 46 -10.128 -2.381 9.285 1.00 1.71 H new ATOM 0 HD2 LYS A 46 -10.937 0.199 8.830 1.00 2.07 H new ATOM 0 HD3 LYS A 46 -12.481 -0.613 8.671 1.00 2.07 H new ATOM 0 HE2 LYS A 46 -12.378 -0.206 10.999 1.00 2.31 H new ATOM 0 HE3 LYS A 46 -11.813 -1.862 10.892 1.00 2.31 H new ATOM 0 HZ1 LYS A 46 -10.358 -0.528 12.286 1.00 1.46 H new ATOM 0 HZ2 LYS A 46 -9.520 -1.051 10.905 1.00 1.46 H new ATOM 0 HZ3 LYS A 46 -10.067 0.553 11.010 1.00 1.46 H new ATOM 698 N HIS A 47 -9.811 -4.173 4.776 1.00 0.37 N ATOM 699 CA HIS A 47 -10.706 -4.817 3.771 1.00 0.49 C ATOM 700 C HIS A 47 -10.180 -6.210 3.414 1.00 0.61 C ATOM 701 O HIS A 47 -10.929 -7.164 3.354 1.00 0.80 O ATOM 702 CB HIS A 47 -10.746 -3.952 2.513 1.00 0.49 C ATOM 703 CG HIS A 47 -12.101 -4.124 1.823 1.00 0.43 C ATOM 704 ND1 HIS A 47 -13.177 -3.621 2.219 1.00 0.37 N ATOM 705 CD2 HIS A 47 -12.424 -4.826 0.677 1.00 0.46 C ATOM 706 CE1 HIS A 47 -14.141 -3.929 1.449 1.00 0.36 C ATOM 707 NE2 HIS A 47 -13.752 -4.697 0.435 1.00 0.43 N ATOM 0 H HIS A 47 -8.820 -4.396 4.687 1.00 0.37 H new ATOM 0 HA HIS A 47 -11.708 -4.913 4.190 1.00 0.49 H new ATOM 0 HB2 HIS A 47 -10.588 -2.905 2.772 1.00 0.49 H new ATOM 0 HB3 HIS A 47 -9.941 -4.238 1.836 1.00 0.49 H new ATOM 0 HD2 HIS A 47 -11.729 -5.388 0.071 1.00 0.46 H new ATOM 0 HE1 HIS A 47 -15.160 -3.604 1.601 1.00 0.36 H new ATOM 0 HE2 HIS A 47 -14.308 -5.087 -0.326 1.00 0.43 H new ATOM 715 N LEU A 48 -8.899 -6.294 3.184 1.00 0.61 N ATOM 716 CA LEU A 48 -8.300 -7.614 2.831 1.00 0.83 C ATOM 717 C LEU A 48 -8.234 -8.515 4.068 1.00 1.13 C ATOM 718 O LEU A 48 -8.780 -9.600 4.079 1.00 1.15 O ATOM 719 CB LEU A 48 -6.891 -7.389 2.287 1.00 0.95 C ATOM 720 CG LEU A 48 -6.978 -6.585 0.989 1.00 0.90 C ATOM 721 CD1 LEU A 48 -5.775 -5.645 0.896 1.00 1.20 C ATOM 722 CD2 LEU A 48 -6.955 -7.548 -0.199 1.00 1.27 C ATOM 0 H LEU A 48 -8.244 -5.513 3.224 1.00 0.61 H new ATOM 0 HA LEU A 48 -8.919 -8.101 2.077 1.00 0.83 H new ATOM 0 HB2 LEU A 48 -6.286 -6.855 3.020 1.00 0.95 H new ATOM 0 HB3 LEU A 48 -6.401 -8.346 2.105 1.00 0.95 H new ATOM 0 HG LEU A 48 -7.900 -6.004 0.977 1.00 0.90 H new ATOM 0 HD11 LEU A 48 -5.833 -5.070 -0.028 1.00 1.20 H new ATOM 0 HD12 LEU A 48 -5.778 -4.965 1.748 1.00 1.20 H new ATOM 0 HD13 LEU A 48 -4.855 -6.230 0.902 1.00 1.20 H new ATOM 0 HD21 LEU A 48 -7.017 -6.981 -1.128 1.00 1.27 H new ATOM 0 HD22 LEU A 48 -6.028 -8.121 -0.185 1.00 1.27 H new ATOM 0 HD23 LEU A 48 -7.804 -8.229 -0.132 1.00 1.27 H new