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= -0.0455 USER MOD Single : A 23 HIS : no HD1:sc= -0.265 X(o=-0.26,f=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.144 F(o=-3.1!,f=-0.14) USER MOD Single : A 28 SER OG : rot 180:sc= 0.101 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00943 USER MOD Single : A 40 THR OG1 : rot -92:sc= 0.135 USER MOD Single : A 46 LYS NZ :NH3+ -150:sc= -0.16 (180deg=-1.45!) USER MOD Single : A 47 HIS : no HD1:sc= -0.137 X(o=-0.14,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.862 1.946 -2.643 1.00 1.24 N ATOM 181 CA SER A 13 5.538 0.932 -3.507 1.00 1.39 C ATOM 182 C SER A 13 4.699 0.661 -4.779 1.00 1.07 C ATOM 183 O SER A 13 3.524 0.966 -4.822 1.00 0.97 O ATOM 184 CB SER A 13 5.697 -0.366 -2.717 1.00 1.51 C ATOM 185 OG SER A 13 7.096 -0.473 -2.502 1.00 2.73 O ATOM 0 HA SER A 13 6.515 1.311 -3.807 1.00 1.39 H new ATOM 0 HB2 SER A 13 5.151 -0.328 -1.774 1.00 1.51 H new ATOM 0 HB3 SER A 13 5.313 -1.221 -3.274 1.00 1.51 H new ATOM 0 HG SER A 13 7.287 -1.289 -1.994 1.00 2.73 H new ATOM 191 N PRO A 14 5.333 0.087 -5.798 1.00 1.08 N ATOM 192 CA PRO A 14 4.639 -0.231 -7.060 1.00 1.05 C ATOM 193 C PRO A 14 3.552 -1.294 -6.840 1.00 0.71 C ATOM 194 O PRO A 14 2.434 -1.144 -7.285 1.00 1.05 O ATOM 195 CB PRO A 14 5.726 -0.791 -7.985 1.00 1.31 C ATOM 196 CG PRO A 14 7.019 -0.955 -7.133 1.00 1.37 C ATOM 197 CD PRO A 14 6.765 -0.272 -5.779 1.00 1.31 C ATOM 0 HA PRO A 14 4.146 0.649 -7.473 1.00 1.05 H new ATOM 0 HB2 PRO A 14 5.418 -1.749 -8.404 1.00 1.31 H new ATOM 0 HB3 PRO A 14 5.901 -0.117 -8.824 1.00 1.31 H new ATOM 0 HG2 PRO A 14 7.255 -2.010 -6.993 1.00 1.37 H new ATOM 0 HG3 PRO A 14 7.872 -0.502 -7.638 1.00 1.37 H new ATOM 0 HD2 PRO A 14 6.994 -0.941 -4.950 1.00 1.31 H new ATOM 0 HD3 PRO A 14 7.392 0.611 -5.658 1.00 1.31 H new ATOM 205 N ALA A 15 3.916 -2.349 -6.162 1.00 0.49 N ATOM 206 CA ALA A 15 2.933 -3.446 -5.912 1.00 0.06 C ATOM 207 C ALA A 15 1.601 -2.883 -5.407 1.00 0.07 C ATOM 208 O ALA A 15 0.606 -3.579 -5.374 1.00 0.27 O ATOM 209 CB ALA A 15 3.510 -4.402 -4.869 1.00 0.34 C ATOM 0 H ALA A 15 4.846 -2.500 -5.772 1.00 0.49 H new ATOM 0 HA ALA A 15 2.749 -3.973 -6.848 1.00 0.06 H new ATOM 0 HB1 ALA A 15 2.799 -5.206 -4.680 1.00 0.34 H new ATOM 0 HB2 ALA A 15 4.445 -4.823 -5.239 1.00 0.34 H new ATOM 0 HB3 ALA A 15 3.698 -3.859 -3.943 1.00 0.34 H new ATOM 215 N ILE A 16 1.607 -1.638 -5.024 1.00 0.21 N ATOM 216 CA ILE A 16 0.341 -1.028 -4.518 1.00 0.24 C ATOM 217 C ILE A 16 -0.714 -0.987 -5.630 1.00 0.25 C ATOM 218 O ILE A 16 -1.896 -1.099 -5.373 1.00 0.27 O ATOM 219 CB ILE A 16 0.626 0.392 -4.025 1.00 0.33 C ATOM 220 CG1 ILE A 16 -0.506 0.831 -3.093 1.00 0.37 C ATOM 221 CG2 ILE A 16 0.696 1.343 -5.220 1.00 0.40 C ATOM 222 CD1 ILE A 16 -0.273 2.280 -2.665 1.00 0.44 C ATOM 0 H ILE A 16 2.419 -1.021 -5.037 1.00 0.21 H new ATOM 0 HA ILE A 16 -0.042 -1.633 -3.696 1.00 0.24 H new ATOM 0 HB ILE A 16 1.576 0.413 -3.491 1.00 0.33 H new ATOM 0 HG12 ILE A 16 -1.467 0.739 -3.600 1.00 0.37 H new ATOM 0 HG13 ILE A 16 -0.544 0.183 -2.218 1.00 0.37 H new ATOM 0 HG21 ILE A 16 0.899 2.355 -4.869 1.00 0.40 H new ATOM 0 HG22 ILE A 16 1.494 1.025 -5.892 1.00 0.40 H new ATOM 0 HG23 ILE A 16 -0.255 1.328 -5.753 1.00 0.40 H new ATOM 0 HD11 ILE A 16 -1.077 2.597 -2.001 1.00 0.44 H new ATOM 0 HD12 ILE A 16 0.681 2.356 -2.142 1.00 0.44 H new ATOM 0 HD13 ILE A 16 -0.256 2.921 -3.546 1.00 0.44 H new ATOM 234 N ARG A 17 -0.264 -0.826 -6.845 1.00 0.39 N ATOM 235 CA ARG A 17 -1.227 -0.777 -7.984 1.00 0.47 C ATOM 236 C ARG A 17 -1.700 -2.191 -8.341 1.00 0.39 C ATOM 237 O ARG A 17 -2.829 -2.386 -8.747 1.00 0.36 O ATOM 238 CB ARG A 17 -0.538 -0.151 -9.196 1.00 0.64 C ATOM 239 CG ARG A 17 -0.387 1.354 -8.965 1.00 0.89 C ATOM 240 CD ARG A 17 0.326 1.976 -10.169 1.00 0.77 C ATOM 241 NE ARG A 17 0.908 3.287 -9.762 1.00 1.29 N ATOM 242 CZ ARG A 17 0.139 4.338 -9.700 1.00 2.06 C ATOM 243 NH1 ARG A 17 -0.818 4.367 -8.813 1.00 2.73 N ATOM 244 NH2 ARG A 17 0.350 5.325 -10.527 1.00 2.75 N ATOM 0 H ARG A 17 0.719 -0.727 -7.098 1.00 0.39 H new ATOM 0 HA ARG A 17 -2.091 -0.178 -7.696 1.00 0.47 H new ATOM 0 HB2 ARG A 17 0.440 -0.608 -9.350 1.00 0.64 H new ATOM 0 HB3 ARG A 17 -1.122 -0.336 -10.098 1.00 0.64 H new ATOM 0 HG2 ARG A 17 -1.366 1.814 -8.829 1.00 0.89 H new ATOM 0 HG3 ARG A 17 0.182 1.540 -8.054 1.00 0.89 H new ATOM 0 HD2 ARG A 17 1.111 1.310 -10.527 1.00 0.77 H new ATOM 0 HD3 ARG A 17 -0.375 2.114 -10.992 1.00 0.77 H new ATOM 0 HE ARG A 17 1.899 3.361 -9.534 1.00 1.29 H new ATOM 0 HH11 ARG A 17 -0.954 3.576 -8.183 1.00 2.73 H new ATOM 0 HH12 ARG A 17 -1.430 5.181 -8.749 1.00 2.73 H new ATOM 0 HH21 ARG A 17 1.107 5.267 -11.208 1.00 2.75 H new ATOM 0 HH22 ARG A 17 -0.242 6.155 -10.492 1.00 2.75 H new ATOM 258 N ARG A 18 -0.825 -3.145 -8.182 1.00 0.39 N ATOM 259 CA ARG A 18 -1.208 -4.552 -8.507 1.00 0.35 C ATOM 260 C ARG A 18 -1.888 -5.205 -7.299 1.00 0.36 C ATOM 261 O ARG A 18 -2.392 -6.307 -7.388 1.00 0.34 O ATOM 262 CB ARG A 18 0.050 -5.339 -8.872 1.00 0.33 C ATOM 263 CG ARG A 18 0.780 -4.621 -10.009 1.00 0.44 C ATOM 264 CD ARG A 18 1.313 -5.660 -10.998 1.00 0.21 C ATOM 265 NE ARG A 18 2.217 -6.599 -10.274 1.00 1.55 N ATOM 266 CZ ARG A 18 3.508 -6.411 -10.321 1.00 2.01 C ATOM 267 NH1 ARG A 18 3.982 -5.225 -10.054 1.00 2.41 N ATOM 268 NH2 ARG A 18 4.280 -7.416 -10.632 1.00 2.67 N ATOM 0 H ARG A 18 0.129 -3.016 -7.845 1.00 0.39 H new ATOM 0 HA ARG A 18 -1.904 -4.553 -9.346 1.00 0.35 H new ATOM 0 HB2 ARG A 18 0.703 -5.428 -8.004 1.00 0.33 H new ATOM 0 HB3 ARG A 18 -0.215 -6.351 -9.176 1.00 0.33 H new ATOM 0 HG2 ARG A 18 0.103 -3.933 -10.515 1.00 0.44 H new ATOM 0 HG3 ARG A 18 1.601 -4.025 -9.611 1.00 0.44 H new ATOM 0 HD2 ARG A 18 0.486 -6.207 -11.451 1.00 0.21 H new ATOM 0 HD3 ARG A 18 1.852 -5.168 -11.808 1.00 0.21 H new ATOM 0 HE ARG A 18 1.830 -7.382 -9.747 1.00 1.55 H new ATOM 0 HH11 ARG A 18 3.347 -4.464 -9.814 1.00 2.41 H new ATOM 0 HH12 ARG A 18 4.988 -5.059 -10.086 1.00 2.41 H new ATOM 0 HH21 ARG A 18 3.872 -8.329 -10.833 1.00 2.67 H new ATOM 0 HH22 ARG A 18 5.291 -7.289 -10.674 1.00 2.67 H new ATOM 282 N LEU A 19 -1.885 -4.511 -6.195 1.00 0.42 N ATOM 283 CA LEU A 19 -2.527 -5.074 -4.972 1.00 0.47 C ATOM 284 C LEU A 19 -4.038 -5.215 -5.185 1.00 0.48 C ATOM 285 O LEU A 19 -4.659 -6.123 -4.669 1.00 0.63 O ATOM 286 CB LEU A 19 -2.262 -4.139 -3.794 1.00 0.47 C ATOM 287 CG LEU A 19 -2.597 -4.865 -2.489 1.00 0.54 C ATOM 288 CD1 LEU A 19 -1.326 -5.506 -1.930 1.00 0.62 C ATOM 289 CD2 LEU A 19 -3.140 -3.856 -1.476 1.00 0.53 C ATOM 0 H LEU A 19 -1.470 -3.586 -6.086 1.00 0.42 H new ATOM 0 HA LEU A 19 -2.108 -6.059 -4.766 1.00 0.47 H new ATOM 0 HB2 LEU A 19 -1.218 -3.825 -3.792 1.00 0.47 H new ATOM 0 HB3 LEU A 19 -2.866 -3.237 -3.887 1.00 0.47 H new ATOM 0 HG LEU A 19 -3.345 -5.635 -2.678 1.00 0.54 H new ATOM 0 HD11 LEU A 19 -1.559 -6.025 -1.000 1.00 0.62 H new ATOM 0 HD12 LEU A 19 -0.929 -6.218 -2.653 1.00 0.62 H new ATOM 0 HD13 LEU A 19 -0.583 -4.732 -1.738 1.00 0.62 H new ATOM 0 HD21 LEU A 19 -3.380 -4.369 -0.545 1.00 0.53 H new ATOM 0 HD22 LEU A 19 -2.387 -3.091 -1.285 1.00 0.53 H new ATOM 0 HD23 LEU A 19 -4.040 -3.388 -1.875 1.00 0.53 H new ATOM 301 N LEU A 20 -4.596 -4.310 -5.942 1.00 0.34 N ATOM 302 CA LEU A 20 -6.065 -4.375 -6.200 1.00 0.39 C ATOM 303 C LEU A 20 -6.386 -5.551 -7.127 1.00 0.55 C ATOM 304 O LEU A 20 -7.375 -6.234 -6.948 1.00 0.78 O ATOM 305 CB LEU A 20 -6.514 -3.070 -6.857 1.00 0.30 C ATOM 306 CG LEU A 20 -6.351 -1.922 -5.858 1.00 0.09 C ATOM 307 CD1 LEU A 20 -6.045 -0.632 -6.621 1.00 0.19 C ATOM 308 CD2 LEU A 20 -7.655 -1.748 -5.075 1.00 0.25 C ATOM 0 H LEU A 20 -4.106 -3.536 -6.389 1.00 0.34 H new ATOM 0 HA LEU A 20 -6.591 -4.517 -5.256 1.00 0.39 H new ATOM 0 HB2 LEU A 20 -5.922 -2.877 -7.751 1.00 0.30 H new ATOM 0 HB3 LEU A 20 -7.554 -3.147 -7.174 1.00 0.30 H new ATOM 0 HG LEU A 20 -5.536 -2.144 -5.170 1.00 0.09 H new ATOM 0 HD11 LEU A 20 -5.928 0.190 -5.914 1.00 0.19 H new ATOM 0 HD12 LEU A 20 -5.123 -0.756 -7.190 1.00 0.19 H new ATOM 0 HD13 LEU A 20 -6.865 -0.409 -7.303 1.00 0.19 H new ATOM 0 HD21 LEU A 20 -7.545 -0.931 -4.362 1.00 0.25 H new ATOM 0 HD22 LEU A 20 -8.466 -1.519 -5.766 1.00 0.25 H new ATOM 0 HD23 LEU A 20 -7.883 -2.669 -4.539 1.00 0.25 H new ATOM 320 N ALA A 21 -5.542 -5.762 -8.100 1.00 0.43 N ATOM 321 CA ALA A 21 -5.784 -6.888 -9.049 1.00 0.58 C ATOM 322 C ALA A 21 -5.602 -8.231 -8.335 1.00 0.74 C ATOM 323 O ALA A 21 -6.447 -9.099 -8.415 1.00 1.29 O ATOM 324 CB ALA A 21 -4.792 -6.788 -10.206 1.00 0.68 C ATOM 0 H ALA A 21 -4.703 -5.210 -8.279 1.00 0.43 H new ATOM 0 HA ALA A 21 -6.805 -6.826 -9.427 1.00 0.58 H new ATOM 0 HB1 ALA A 21 -4.963 -7.608 -10.904 1.00 0.68 H new ATOM 0 HB2 ALA A 21 -4.929 -5.838 -10.722 1.00 0.68 H new ATOM 0 HB3 ALA A 21 -3.775 -6.847 -9.819 1.00 0.68 H new ATOM 330 N GLU A 22 -4.498 -8.373 -7.653 1.00 0.53 N ATOM 331 CA GLU A 22 -4.245 -9.652 -6.928 1.00 0.61 C ATOM 332 C GLU A 22 -5.502 -10.086 -6.167 1.00 0.56 C ATOM 333 O GLU A 22 -5.788 -11.263 -6.058 1.00 0.67 O ATOM 334 CB GLU A 22 -3.097 -9.448 -5.940 1.00 0.62 C ATOM 335 CG GLU A 22 -2.505 -10.810 -5.569 1.00 0.70 C ATOM 336 CD GLU A 22 -1.273 -11.078 -6.435 1.00 0.81 C ATOM 337 OE1 GLU A 22 -0.224 -10.590 -6.050 1.00 1.50 O ATOM 338 OE2 GLU A 22 -1.451 -11.758 -7.433 1.00 1.70 O ATOM 0 H GLU A 22 -3.767 -7.667 -7.566 1.00 0.53 H new ATOM 0 HA GLU A 22 -3.983 -10.427 -7.648 1.00 0.61 H new ATOM 0 HB2 GLU A 22 -2.330 -8.813 -6.382 1.00 0.62 H new ATOM 0 HB3 GLU A 22 -3.457 -8.939 -5.046 1.00 0.62 H new ATOM 0 HG2 GLU A 22 -2.232 -10.826 -4.514 1.00 0.70 H new ATOM 0 HG3 GLU A 22 -3.247 -11.595 -5.718 1.00 0.70 H new ATOM 345 N HIS A 23 -6.225 -9.122 -5.659 1.00 0.39 N ATOM 346 CA HIS A 23 -7.470 -9.449 -4.897 1.00 0.35 C ATOM 347 C HIS A 23 -8.707 -9.125 -5.741 1.00 0.26 C ATOM 348 O HIS A 23 -9.807 -9.520 -5.412 1.00 0.24 O ATOM 349 CB HIS A 23 -7.499 -8.619 -3.615 1.00 0.31 C ATOM 350 CG HIS A 23 -6.194 -8.829 -2.846 1.00 0.46 C ATOM 351 ND1 HIS A 23 -5.739 -9.944 -2.495 1.00 0.60 N ATOM 352 CD2 HIS A 23 -5.274 -7.900 -2.395 1.00 0.50 C ATOM 353 CE1 HIS A 23 -4.638 -9.817 -1.873 1.00 0.73 C ATOM 354 NE2 HIS A 23 -4.263 -8.545 -1.760 1.00 0.67 N ATOM 0 H HIS A 23 -6.010 -8.128 -5.737 1.00 0.39 H new ATOM 0 HA HIS A 23 -7.476 -10.512 -4.656 1.00 0.35 H new ATOM 0 HB2 HIS A 23 -7.627 -7.563 -3.855 1.00 0.31 H new ATOM 0 HB3 HIS A 23 -8.349 -8.911 -2.998 1.00 0.31 H new ATOM 0 HD2 HIS A 23 -5.348 -6.831 -2.527 1.00 0.50 H new ATOM 0 HE1 HIS A 23 -4.071 -10.648 -1.480 1.00 0.73 H new ATOM 0 HE2 HIS A 23 -3.433 -8.156 -1.313 1.00 0.67 H new ATOM 362 N ASN A 24 -8.499 -8.409 -6.812 1.00 0.27 N ATOM 363 CA ASN A 24 -9.653 -8.049 -7.687 1.00 0.31 C ATOM 364 C ASN A 24 -10.703 -7.272 -6.885 1.00 0.23 C ATOM 365 O ASN A 24 -11.830 -7.707 -6.754 1.00 0.25 O ATOM 366 CB ASN A 24 -10.279 -9.329 -8.241 1.00 0.43 C ATOM 367 CG ASN A 24 -11.118 -8.987 -9.473 1.00 0.72 C ATOM 368 OD1 ASN A 24 -11.546 -7.766 -9.628 1.00 1.14 O flip ATOM 369 ND2 ASN A 24 -11.391 -9.831 -10.304 1.00 2.02 N flip ATOM 0 H ASN A 24 -7.590 -8.060 -7.118 1.00 0.27 H new ATOM 0 HA ASN A 24 -9.301 -7.422 -8.506 1.00 0.31 H new ATOM 0 HB2 ASN A 24 -9.500 -10.044 -8.504 1.00 0.43 H new ATOM 0 HB3 ASN A 24 -10.902 -9.801 -7.482 1.00 0.43 H new ATOM 0 HD21 ASN A 24 -11.058 -10.788 -10.187 1.00 2.02 H new ATOM 0 HD22 ASN A 24 -11.953 -9.582 -11.118 1.00 2.02 H new ATOM 376 N LEU A 25 -10.302 -6.135 -6.369 1.00 0.22 N ATOM 377 CA LEU A 25 -11.255 -5.302 -5.567 1.00 0.20 C ATOM 378 C LEU A 25 -11.385 -3.907 -6.187 1.00 0.33 C ATOM 379 O LEU A 25 -10.426 -3.357 -6.692 1.00 0.44 O ATOM 380 CB LEU A 25 -10.724 -5.176 -4.139 1.00 0.10 C ATOM 381 CG LEU A 25 -10.563 -6.576 -3.532 1.00 0.49 C ATOM 382 CD1 LEU A 25 -9.952 -6.450 -2.135 1.00 0.11 C ATOM 383 CD2 LEU A 25 -11.935 -7.253 -3.421 1.00 1.22 C ATOM 0 H LEU A 25 -9.363 -5.749 -6.467 1.00 0.22 H new ATOM 0 HA LEU A 25 -12.235 -5.779 -5.561 1.00 0.20 H new ATOM 0 HB2 LEU A 25 -9.767 -4.655 -4.140 1.00 0.10 H new ATOM 0 HB3 LEU A 25 -11.410 -4.582 -3.535 1.00 0.10 H new ATOM 0 HG LEU A 25 -9.914 -7.175 -4.170 1.00 0.49 H new ATOM 0 HD11 LEU A 25 -9.835 -7.442 -1.698 1.00 0.11 H new ATOM 0 HD12 LEU A 25 -8.977 -5.968 -2.206 1.00 0.11 H new ATOM 0 HD13 LEU A 25 -10.608 -5.851 -1.504 1.00 0.11 H new ATOM 0 HD21 LEU A 25 -11.816 -8.247 -2.990 1.00 1.22 H new ATOM 0 HD22 LEU A 25 -12.585 -6.655 -2.782 1.00 1.22 H new ATOM 0 HD23 LEU A 25 -12.380 -7.339 -4.412 1.00 1.22 H new ATOM 395 N ASP A 26 -12.570 -3.365 -6.134 1.00 0.34 N ATOM 396 CA ASP A 26 -12.782 -2.006 -6.714 1.00 0.47 C ATOM 397 C ASP A 26 -12.649 -0.939 -5.621 1.00 0.34 C ATOM 398 O ASP A 26 -13.138 -1.108 -4.522 1.00 0.46 O ATOM 399 CB ASP A 26 -14.180 -1.936 -7.325 1.00 0.66 C ATOM 400 CG ASP A 26 -14.523 -3.288 -7.957 1.00 0.91 C ATOM 401 OD1 ASP A 26 -13.579 -3.982 -8.297 1.00 1.82 O ATOM 402 OD2 ASP A 26 -15.710 -3.550 -8.065 1.00 1.23 O ATOM 0 H ASP A 26 -13.395 -3.798 -5.719 1.00 0.34 H new ATOM 0 HA ASP A 26 -12.031 -1.821 -7.482 1.00 0.47 H new ATOM 0 HB2 ASP A 26 -14.912 -1.683 -6.558 1.00 0.66 H new ATOM 0 HB3 ASP A 26 -14.222 -1.149 -8.077 1.00 0.66 H new ATOM 407 N ALA A 27 -11.988 0.137 -5.949 1.00 0.47 N ATOM 408 CA ALA A 27 -11.813 1.224 -4.941 1.00 0.45 C ATOM 409 C ALA A 27 -13.058 2.116 -4.902 1.00 0.49 C ATOM 410 O ALA A 27 -13.156 3.014 -4.090 1.00 0.66 O ATOM 411 CB ALA A 27 -10.595 2.064 -5.319 1.00 0.47 C ATOM 0 H ALA A 27 -11.565 0.311 -6.861 1.00 0.47 H new ATOM 0 HA ALA A 27 -11.668 0.780 -3.956 1.00 0.45 H new ATOM 0 HB1 ALA A 27 -10.461 2.860 -4.587 1.00 0.47 H new ATOM 0 HB2 ALA A 27 -9.707 1.432 -5.334 1.00 0.47 H new ATOM 0 HB3 ALA A 27 -10.746 2.500 -6.306 1.00 0.47 H new ATOM 417 N SER A 28 -13.982 1.850 -5.785 1.00 0.37 N ATOM 418 CA SER A 28 -15.226 2.674 -5.815 1.00 0.45 C ATOM 419 C SER A 28 -15.956 2.579 -4.470 1.00 0.41 C ATOM 420 O SER A 28 -16.643 3.498 -4.068 1.00 0.49 O ATOM 421 CB SER A 28 -16.138 2.161 -6.927 1.00 0.45 C ATOM 422 OG SER A 28 -15.868 0.767 -6.982 1.00 1.52 O ATOM 0 H SER A 28 -13.932 1.106 -6.481 1.00 0.37 H new ATOM 0 HA SER A 28 -14.963 3.715 -6.000 1.00 0.45 H new ATOM 0 HB2 SER A 28 -17.187 2.355 -6.703 1.00 0.45 H new ATOM 0 HB3 SER A 28 -15.919 2.647 -7.878 1.00 0.45 H new ATOM 0 HG SER A 28 -16.420 0.354 -7.678 1.00 1.52 H new ATOM 428 N ALA A 29 -15.790 1.469 -3.805 1.00 0.32 N ATOM 429 CA ALA A 29 -16.468 1.298 -2.486 1.00 0.35 C ATOM 430 C ALA A 29 -15.545 1.763 -1.354 1.00 0.36 C ATOM 431 O ALA A 29 -15.984 1.985 -0.243 1.00 0.24 O ATOM 432 CB ALA A 29 -16.812 -0.178 -2.288 1.00 0.39 C ATOM 0 H ALA A 29 -15.221 0.680 -4.112 1.00 0.32 H new ATOM 0 HA ALA A 29 -17.378 1.898 -2.469 1.00 0.35 H new ATOM 0 HB1 ALA A 29 -17.308 -0.310 -1.326 1.00 0.39 H new ATOM 0 HB2 ALA A 29 -17.476 -0.507 -3.087 1.00 0.39 H new ATOM 0 HB3 ALA A 29 -15.898 -0.771 -2.309 1.00 0.39 H new ATOM 438 N ILE A 30 -14.284 1.901 -1.661 1.00 0.52 N ATOM 439 CA ILE A 30 -13.320 2.350 -0.612 1.00 0.58 C ATOM 440 C ILE A 30 -13.133 3.870 -0.687 1.00 0.64 C ATOM 441 O ILE A 30 -12.981 4.428 -1.755 1.00 0.69 O ATOM 442 CB ILE A 30 -11.969 1.655 -0.844 1.00 0.57 C ATOM 443 CG1 ILE A 30 -12.188 0.134 -0.977 1.00 0.50 C ATOM 444 CG2 ILE A 30 -11.019 1.952 0.334 1.00 0.65 C ATOM 445 CD1 ILE A 30 -12.992 -0.390 0.222 1.00 0.55 C ATOM 0 H ILE A 30 -13.881 1.725 -2.581 1.00 0.52 H new ATOM 0 HA ILE A 30 -13.708 2.090 0.373 1.00 0.58 H new ATOM 0 HB ILE A 30 -11.520 2.033 -1.762 1.00 0.57 H new ATOM 0 HG12 ILE A 30 -12.718 -0.085 -1.904 1.00 0.50 H new ATOM 0 HG13 ILE A 30 -11.226 -0.376 -1.031 1.00 0.50 H new ATOM 0 HG21 ILE A 30 -10.063 1.457 0.164 1.00 0.65 H new ATOM 0 HG22 ILE A 30 -10.862 3.028 0.412 1.00 0.65 H new ATOM 0 HG23 ILE A 30 -11.460 1.582 1.259 1.00 0.65 H new ATOM 0 HD11 ILE A 30 -13.141 -1.465 0.118 1.00 0.55 H new ATOM 0 HD12 ILE A 30 -12.446 -0.187 1.143 1.00 0.55 H new ATOM 0 HD13 ILE A 30 -13.960 0.109 0.257 1.00 0.55 H new ATOM 457 N LYS A 31 -13.150 4.506 0.454 1.00 0.66 N ATOM 458 CA LYS A 31 -12.975 5.989 0.471 1.00 0.72 C ATOM 459 C LYS A 31 -11.517 6.345 0.775 1.00 0.60 C ATOM 460 O LYS A 31 -10.881 5.720 1.600 1.00 0.37 O ATOM 461 CB LYS A 31 -13.878 6.590 1.547 1.00 0.86 C ATOM 462 CG LYS A 31 -14.868 5.527 2.025 1.00 0.40 C ATOM 463 CD LYS A 31 -15.894 6.179 2.954 1.00 0.56 C ATOM 464 CE LYS A 31 -16.909 5.125 3.400 1.00 1.50 C ATOM 465 NZ LYS A 31 -17.791 5.670 4.470 1.00 2.09 N ATOM 0 H LYS A 31 -13.276 4.069 1.367 1.00 0.66 H new ATOM 0 HA LYS A 31 -13.242 6.391 -0.506 1.00 0.72 H new ATOM 0 HB2 LYS A 31 -13.278 6.948 2.384 1.00 0.86 H new ATOM 0 HB3 LYS A 31 -14.415 7.451 1.149 1.00 0.86 H new ATOM 0 HG2 LYS A 31 -15.370 5.070 1.172 1.00 0.40 H new ATOM 0 HG3 LYS A 31 -14.340 4.730 2.548 1.00 0.40 H new ATOM 0 HD2 LYS A 31 -15.395 6.610 3.822 1.00 0.56 H new ATOM 0 HD3 LYS A 31 -16.401 6.995 2.440 1.00 0.56 H new ATOM 0 HE2 LYS A 31 -17.512 4.809 2.549 1.00 1.50 H new ATOM 0 HE3 LYS A 31 -16.387 4.241 3.766 1.00 1.50 H new ATOM 0 HZ1 LYS A 31 -18.474 4.942 4.761 1.00 2.09 H new ATOM 0 HZ2 LYS A 31 -17.213 5.949 5.288 1.00 2.09 H new ATOM 0 HZ3 LYS A 31 -18.303 6.500 4.109 1.00 2.09 H new ATOM 479 N GLY A 32 -11.019 7.345 0.101 1.00 0.78 N ATOM 480 CA GLY A 32 -9.606 7.757 0.337 1.00 0.73 C ATOM 481 C GLY A 32 -9.548 8.905 1.347 1.00 0.68 C ATOM 482 O GLY A 32 -9.657 10.059 0.984 1.00 1.01 O ATOM 0 H GLY A 32 -11.524 7.891 -0.597 1.00 0.78 H new ATOM 0 HA2 GLY A 32 -9.030 6.909 0.707 1.00 0.73 H new ATOM 0 HA3 GLY A 32 -9.149 8.067 -0.603 1.00 0.73 H new ATOM 486 N THR A 33 -9.375 8.562 2.595 1.00 0.51 N ATOM 487 CA THR A 33 -9.307 9.622 3.645 1.00 0.71 C ATOM 488 C THR A 33 -7.847 9.940 3.982 1.00 1.01 C ATOM 489 O THR A 33 -7.493 10.103 5.133 1.00 1.80 O ATOM 490 CB THR A 33 -10.024 9.127 4.904 1.00 0.83 C ATOM 491 OG1 THR A 33 -9.415 7.874 5.199 1.00 0.92 O ATOM 492 CG2 THR A 33 -11.491 8.806 4.625 1.00 0.74 C ATOM 0 H THR A 33 -9.279 7.604 2.932 1.00 0.51 H new ATOM 0 HA THR A 33 -9.788 10.526 3.273 1.00 0.71 H new ATOM 0 HB THR A 33 -9.961 9.881 5.689 1.00 0.83 H new ATOM 0 HG1 THR A 33 -9.825 7.492 6.003 1.00 0.92 H new ATOM 0 HG21 THR A 33 -11.968 8.458 5.541 1.00 0.74 H new ATOM 0 HG22 THR A 33 -11.999 9.703 4.270 1.00 0.74 H new ATOM 0 HG23 THR A 33 -11.555 8.028 3.864 1.00 0.74 H new ATOM 500 N GLY A 34 -7.029 10.022 2.968 1.00 0.59 N ATOM 501 CA GLY A 34 -5.590 10.327 3.211 1.00 0.79 C ATOM 502 C GLY A 34 -5.424 11.779 3.666 1.00 1.20 C ATOM 503 O GLY A 34 -6.310 12.591 3.496 1.00 0.96 O ATOM 0 H GLY A 34 -7.291 9.892 1.991 1.00 0.59 H new ATOM 0 HA2 GLY A 34 -5.192 9.653 3.970 1.00 0.79 H new ATOM 0 HA3 GLY A 34 -5.016 10.156 2.300 1.00 0.79 H new ATOM 507 N VAL A 35 -4.287 12.074 4.237 1.00 1.89 N ATOM 508 CA VAL A 35 -4.044 13.469 4.708 1.00 2.34 C ATOM 509 C VAL A 35 -4.416 14.471 3.610 1.00 2.37 C ATOM 510 O VAL A 35 -4.568 15.649 3.867 1.00 3.20 O ATOM 511 CB VAL A 35 -2.566 13.626 5.063 1.00 2.78 C ATOM 512 CG1 VAL A 35 -2.314 15.049 5.566 1.00 3.24 C ATOM 513 CG2 VAL A 35 -2.206 12.630 6.168 1.00 2.90 C ATOM 0 H VAL A 35 -3.523 11.417 4.397 1.00 1.89 H new ATOM 0 HA VAL A 35 -4.660 13.664 5.586 1.00 2.34 H new ATOM 0 HB VAL A 35 -1.955 13.436 4.181 1.00 2.78 H new ATOM 0 HG11 VAL A 35 -1.260 15.164 5.820 1.00 3.24 H new ATOM 0 HG12 VAL A 35 -2.579 15.763 4.786 1.00 3.24 H new ATOM 0 HG13 VAL A 35 -2.923 15.235 6.451 1.00 3.24 H new ATOM 0 HG21 VAL A 35 -1.152 12.737 6.425 1.00 2.90 H new ATOM 0 HG22 VAL A 35 -2.817 12.827 7.049 1.00 2.90 H new ATOM 0 HG23 VAL A 35 -2.392 11.615 5.818 1.00 2.90 H new ATOM 523 N GLY A 36 -4.552 13.976 2.407 1.00 1.96 N ATOM 524 CA GLY A 36 -4.915 14.876 1.272 1.00 2.09 C ATOM 525 C GLY A 36 -5.976 14.216 0.388 1.00 1.84 C ATOM 526 O GLY A 36 -6.357 14.753 -0.633 1.00 1.91 O ATOM 0 H GLY A 36 -4.428 12.994 2.162 1.00 1.96 H new ATOM 0 HA2 GLY A 36 -5.291 15.824 1.657 1.00 2.09 H new ATOM 0 HA3 GLY A 36 -4.028 15.102 0.680 1.00 2.09 H new ATOM 530 N GLY A 37 -6.430 13.063 0.799 1.00 1.62 N ATOM 531 CA GLY A 37 -7.466 12.356 -0.006 1.00 1.38 C ATOM 532 C GLY A 37 -6.814 11.336 -0.941 1.00 1.24 C ATOM 533 O GLY A 37 -7.354 11.007 -1.979 1.00 1.14 O ATOM 0 H GLY A 37 -6.132 12.584 1.649 1.00 1.62 H new ATOM 0 HA2 GLY A 37 -8.169 11.853 0.657 1.00 1.38 H new ATOM 0 HA3 GLY A 37 -8.038 13.078 -0.588 1.00 1.38 H new ATOM 537 N ARG A 38 -5.664 10.856 -0.554 1.00 1.29 N ATOM 538 CA ARG A 38 -4.961 9.856 -1.411 1.00 1.16 C ATOM 539 C ARG A 38 -5.277 8.435 -0.932 1.00 0.95 C ATOM 540 O ARG A 38 -5.222 8.148 0.247 1.00 1.06 O ATOM 541 CB ARG A 38 -3.455 10.097 -1.329 1.00 1.28 C ATOM 542 CG ARG A 38 -3.128 11.445 -1.975 1.00 1.38 C ATOM 543 CD ARG A 38 -2.040 12.143 -1.155 1.00 2.24 C ATOM 544 NE ARG A 38 -2.613 12.556 0.156 1.00 3.56 N ATOM 545 CZ ARG A 38 -1.845 12.581 1.211 1.00 4.73 C ATOM 546 NH1 ARG A 38 -0.781 13.337 1.198 1.00 5.14 N ATOM 547 NH2 ARG A 38 -2.168 11.851 2.244 1.00 5.72 N ATOM 0 H ARG A 38 -5.183 11.109 0.309 1.00 1.29 H new ATOM 0 HA ARG A 38 -5.299 9.965 -2.441 1.00 1.16 H new ATOM 0 HB2 ARG A 38 -3.129 10.090 -0.289 1.00 1.28 H new ATOM 0 HB3 ARG A 38 -2.918 9.296 -1.837 1.00 1.28 H new ATOM 0 HG2 ARG A 38 -2.790 11.298 -3.001 1.00 1.38 H new ATOM 0 HG3 ARG A 38 -4.022 12.067 -2.020 1.00 1.38 H new ATOM 0 HD2 ARG A 38 -1.195 11.472 -1.002 1.00 2.24 H new ATOM 0 HD3 ARG A 38 -1.663 13.013 -1.692 1.00 2.24 H new ATOM 0 HE ARG A 38 -3.596 12.817 0.229 1.00 3.56 H new ATOM 0 HH11 ARG A 38 -0.562 13.895 0.373 1.00 5.14 H new ATOM 0 HH12 ARG A 38 -0.169 13.370 2.013 1.00 5.14 H new ATOM 0 HH21 ARG A 38 -3.009 11.274 2.218 1.00 5.72 H new ATOM 0 HH22 ARG A 38 -1.580 11.858 3.077 1.00 5.72 H new ATOM 561 N LEU A 39 -5.602 7.576 -1.859 1.00 0.69 N ATOM 562 CA LEU A 39 -5.923 6.171 -1.476 1.00 0.47 C ATOM 563 C LEU A 39 -4.706 5.510 -0.821 1.00 0.53 C ATOM 564 O LEU A 39 -3.808 5.049 -1.497 1.00 0.73 O ATOM 565 CB LEU A 39 -6.316 5.388 -2.728 1.00 0.56 C ATOM 566 CG LEU A 39 -6.959 4.063 -2.311 1.00 0.25 C ATOM 567 CD1 LEU A 39 -8.473 4.250 -2.201 1.00 0.98 C ATOM 568 CD2 LEU A 39 -6.658 3.003 -3.372 1.00 0.81 C ATOM 0 H LEU A 39 -5.659 7.783 -2.856 1.00 0.69 H new ATOM 0 HA LEU A 39 -6.749 6.173 -0.764 1.00 0.47 H new ATOM 0 HB2 LEU A 39 -7.012 5.970 -3.332 1.00 0.56 H new ATOM 0 HB3 LEU A 39 -5.437 5.201 -3.346 1.00 0.56 H new ATOM 0 HG LEU A 39 -6.557 3.746 -1.349 1.00 0.25 H new ATOM 0 HD11 LEU A 39 -8.935 3.309 -1.904 1.00 0.98 H new ATOM 0 HD12 LEU A 39 -8.692 5.013 -1.454 1.00 0.98 H new ATOM 0 HD13 LEU A 39 -8.872 4.562 -3.166 1.00 0.98 H new ATOM 0 HD21 LEU A 39 -7.114 2.057 -3.080 1.00 0.81 H new ATOM 0 HD22 LEU A 39 -7.066 3.322 -4.331 1.00 0.81 H new ATOM 0 HD23 LEU A 39 -5.579 2.874 -3.462 1.00 0.81 H new ATOM 580 N THR A 40 -4.702 5.480 0.483 1.00 0.66 N ATOM 581 CA THR A 40 -3.550 4.854 1.197 1.00 0.78 C ATOM 582 C THR A 40 -3.665 3.327 1.150 1.00 0.48 C ATOM 583 O THR A 40 -4.733 2.787 0.942 1.00 0.74 O ATOM 584 CB THR A 40 -3.552 5.322 2.655 1.00 0.97 C ATOM 585 OG1 THR A 40 -4.845 4.980 3.144 1.00 0.81 O ATOM 586 CG2 THR A 40 -3.469 6.843 2.756 1.00 1.13 C ATOM 0 H THR A 40 -5.437 5.857 1.081 1.00 0.66 H new ATOM 0 HA THR A 40 -2.621 5.152 0.711 1.00 0.78 H new ATOM 0 HB THR A 40 -2.712 4.878 3.190 1.00 0.97 H new ATOM 0 HG1 THR A 40 -5.452 5.739 3.022 1.00 0.81 H new ATOM 0 HG21 THR A 40 -3.473 7.139 3.805 1.00 1.13 H new ATOM 0 HG22 THR A 40 -2.549 7.189 2.285 1.00 1.13 H new ATOM 0 HG23 THR A 40 -4.326 7.289 2.250 1.00 1.13 H new ATOM 594 N ARG A 41 -2.557 2.663 1.344 1.00 0.23 N ATOM 595 CA ARG A 41 -2.582 1.171 1.314 1.00 0.40 C ATOM 596 C ARG A 41 -3.168 0.626 2.621 1.00 0.57 C ATOM 597 O ARG A 41 -3.294 -0.570 2.796 1.00 0.91 O ATOM 598 CB ARG A 41 -1.155 0.653 1.142 1.00 0.60 C ATOM 599 CG ARG A 41 -1.200 -0.762 0.560 1.00 1.18 C ATOM 600 CD ARG A 41 0.230 -1.278 0.388 1.00 1.69 C ATOM 601 NE ARG A 41 0.183 -2.659 -0.171 1.00 2.55 N ATOM 602 CZ ARG A 41 1.286 -3.220 -0.585 1.00 3.48 C ATOM 603 NH1 ARG A 41 1.993 -2.622 -1.503 1.00 4.54 N ATOM 604 NH2 ARG A 41 1.645 -4.362 -0.065 1.00 3.60 N ATOM 0 H ARG A 41 -1.644 3.083 1.520 1.00 0.23 H new ATOM 0 HA ARG A 41 -3.203 0.838 0.483 1.00 0.40 H new ATOM 0 HB2 ARG A 41 -0.593 1.313 0.481 1.00 0.60 H new ATOM 0 HB3 ARG A 41 -0.639 0.648 2.102 1.00 0.60 H new ATOM 0 HG2 ARG A 41 -1.761 -1.423 1.221 1.00 1.18 H new ATOM 0 HG3 ARG A 41 -1.716 -0.758 -0.400 1.00 1.18 H new ATOM 0 HD2 ARG A 41 0.790 -0.621 -0.278 1.00 1.69 H new ATOM 0 HD3 ARG A 41 0.749 -1.277 1.347 1.00 1.69 H new ATOM 0 HE ARG A 41 -0.703 -3.161 -0.229 1.00 2.55 H new ATOM 0 HH11 ARG A 41 1.681 -1.730 -1.886 1.00 4.54 H new ATOM 0 HH12 ARG A 41 2.858 -3.047 -1.838 1.00 4.54 H new ATOM 0 HH21 ARG A 41 1.067 -4.800 0.652 1.00 3.60 H new ATOM 0 HH22 ARG A 41 2.504 -4.816 -0.376 1.00 3.60 H new ATOM 618 N GLU A 42 -3.516 1.517 3.509 1.00 0.50 N ATOM 619 CA GLU A 42 -4.097 1.070 4.810 1.00 0.73 C ATOM 620 C GLU A 42 -5.626 1.127 4.756 1.00 0.67 C ATOM 621 O GLU A 42 -6.299 0.662 5.654 1.00 1.04 O ATOM 622 CB GLU A 42 -3.592 1.989 5.922 1.00 0.86 C ATOM 623 CG GLU A 42 -2.066 2.070 5.852 1.00 1.25 C ATOM 624 CD GLU A 42 -1.481 1.802 7.240 1.00 1.57 C ATOM 625 OE1 GLU A 42 -1.821 0.761 7.779 1.00 2.42 O ATOM 626 OE2 GLU A 42 -0.726 2.652 7.683 1.00 1.86 O ATOM 0 H GLU A 42 -3.425 2.526 3.393 1.00 0.50 H new ATOM 0 HA GLU A 42 -3.791 0.042 5.006 1.00 0.73 H new ATOM 0 HB2 GLU A 42 -4.026 2.983 5.814 1.00 0.86 H new ATOM 0 HB3 GLU A 42 -3.904 1.608 6.895 1.00 0.86 H new ATOM 0 HG2 GLU A 42 -1.684 1.341 5.137 1.00 1.25 H new ATOM 0 HG3 GLU A 42 -1.758 3.054 5.499 1.00 1.25 H new ATOM 633 N ASP A 43 -6.143 1.696 3.701 1.00 0.23 N ATOM 634 CA ASP A 43 -7.628 1.792 3.573 1.00 0.14 C ATOM 635 C ASP A 43 -8.187 0.519 2.928 1.00 0.20 C ATOM 636 O ASP A 43 -9.191 -0.009 3.360 1.00 0.18 O ATOM 637 CB ASP A 43 -7.978 2.999 2.704 1.00 0.09 C ATOM 638 CG ASP A 43 -8.139 4.233 3.594 1.00 0.47 C ATOM 639 OD1 ASP A 43 -8.910 4.125 4.533 1.00 1.46 O ATOM 640 OD2 ASP A 43 -7.481 5.213 3.286 1.00 0.48 O ATOM 0 H ASP A 43 -5.609 2.095 2.929 1.00 0.23 H new ATOM 0 HA ASP A 43 -8.067 1.907 4.564 1.00 0.14 H new ATOM 0 HB2 ASP A 43 -7.195 3.169 1.965 1.00 0.09 H new ATOM 0 HB3 ASP A 43 -8.900 2.810 2.154 1.00 0.09 H new ATOM 645 N VAL A 44 -7.522 0.054 1.906 1.00 0.32 N ATOM 646 CA VAL A 44 -8.000 -1.182 1.221 1.00 0.42 C ATOM 647 C VAL A 44 -7.463 -2.427 1.936 1.00 0.54 C ATOM 648 O VAL A 44 -7.899 -3.530 1.678 1.00 0.77 O ATOM 649 CB VAL A 44 -7.509 -1.172 -0.226 1.00 0.71 C ATOM 650 CG1 VAL A 44 -8.334 -2.168 -1.044 1.00 1.08 C ATOM 651 CG2 VAL A 44 -7.691 0.230 -0.809 1.00 0.64 C ATOM 0 H VAL A 44 -6.676 0.471 1.518 1.00 0.32 H new ATOM 0 HA VAL A 44 -9.089 -1.207 1.244 1.00 0.42 H new ATOM 0 HB VAL A 44 -6.456 -1.451 -0.260 1.00 0.71 H new ATOM 0 HG11 VAL A 44 -7.988 -2.165 -2.078 1.00 1.08 H new ATOM 0 HG12 VAL A 44 -8.217 -3.168 -0.625 1.00 1.08 H new ATOM 0 HG13 VAL A 44 -9.385 -1.882 -1.013 1.00 1.08 H new ATOM 0 HG21 VAL A 44 -7.342 0.243 -1.842 1.00 0.64 H new ATOM 0 HG22 VAL A 44 -8.746 0.502 -0.779 1.00 0.64 H new ATOM 0 HG23 VAL A 44 -7.115 0.946 -0.222 1.00 0.64 H new ATOM 661 N GLU A 45 -6.526 -2.220 2.822 1.00 0.47 N ATOM 662 CA GLU A 45 -5.948 -3.381 3.562 1.00 0.65 C ATOM 663 C GLU A 45 -6.970 -3.931 4.562 1.00 0.65 C ATOM 664 O GLU A 45 -7.384 -5.070 4.466 1.00 0.90 O ATOM 665 CB GLU A 45 -4.698 -2.924 4.310 1.00 0.73 C ATOM 666 CG GLU A 45 -4.245 -4.039 5.256 1.00 0.60 C ATOM 667 CD GLU A 45 -2.720 -4.018 5.369 1.00 1.36 C ATOM 668 OE1 GLU A 45 -2.098 -4.035 4.320 1.00 2.62 O ATOM 669 OE2 GLU A 45 -2.261 -3.985 6.500 1.00 1.22 O ATOM 0 H GLU A 45 -6.139 -1.308 3.064 1.00 0.47 H new ATOM 0 HA GLU A 45 -5.690 -4.168 2.853 1.00 0.65 H new ATOM 0 HB2 GLU A 45 -3.903 -2.684 3.603 1.00 0.73 H new ATOM 0 HB3 GLU A 45 -4.908 -2.015 4.874 1.00 0.73 H new ATOM 0 HG2 GLU A 45 -4.696 -3.903 6.239 1.00 0.60 H new ATOM 0 HG3 GLU A 45 -4.580 -5.007 4.883 1.00 0.60 H new ATOM 676 N LYS A 46 -7.356 -3.110 5.500 1.00 0.61 N ATOM 677 CA LYS A 46 -8.348 -3.571 6.515 1.00 0.80 C ATOM 678 C LYS A 46 -9.634 -4.037 5.824 1.00 0.62 C ATOM 679 O LYS A 46 -10.437 -4.737 6.407 1.00 1.13 O ATOM 680 CB LYS A 46 -8.668 -2.415 7.463 1.00 1.00 C ATOM 681 CG LYS A 46 -9.706 -1.501 6.809 1.00 1.42 C ATOM 682 CD LYS A 46 -9.652 -0.124 7.475 1.00 1.46 C ATOM 683 CE LYS A 46 -11.064 0.461 7.532 1.00 2.67 C ATOM 684 NZ LYS A 46 -11.807 0.158 6.275 1.00 4.40 N ATOM 0 H LYS A 46 -7.032 -2.149 5.608 1.00 0.61 H new ATOM 0 HA LYS A 46 -7.927 -4.406 7.076 1.00 0.80 H new ATOM 0 HB2 LYS A 46 -9.049 -2.800 8.409 1.00 1.00 H new ATOM 0 HB3 LYS A 46 -7.762 -1.853 7.689 1.00 1.00 H new ATOM 0 HG2 LYS A 46 -9.507 -1.410 5.741 1.00 1.42 H new ATOM 0 HG3 LYS A 46 -10.703 -1.930 6.912 1.00 1.42 H new ATOM 0 HD2 LYS A 46 -9.239 -0.209 8.480 1.00 1.46 H new ATOM 0 HD3 LYS A 46 -8.993 0.539 6.915 1.00 1.46 H new ATOM 0 HE2 LYS A 46 -11.600 0.049 8.387 1.00 2.67 H new ATOM 0 HE3 LYS A 46 -11.011 1.540 7.679 1.00 2.67 H new ATOM 0 HZ1 LYS A 46 -12.494 0.916 6.086 1.00 4.40 H new ATOM 0 HZ2 LYS A 46 -11.137 0.093 5.483 1.00 4.40 H new ATOM 0 HZ3 LYS A 46 -12.310 -0.747 6.378 1.00 4.40 H new ATOM 698 N HIS A 47 -9.800 -3.637 4.592 1.00 0.23 N ATOM 699 CA HIS A 47 -11.026 -4.048 3.848 1.00 0.37 C ATOM 700 C HIS A 47 -11.001 -5.556 3.578 1.00 0.45 C ATOM 701 O HIS A 47 -12.021 -6.158 3.307 1.00 0.70 O ATOM 702 CB HIS A 47 -11.081 -3.293 2.521 1.00 0.35 C ATOM 703 CG HIS A 47 -12.415 -3.583 1.829 1.00 0.34 C ATOM 704 ND1 HIS A 47 -13.542 -3.308 2.301 1.00 0.14 N ATOM 705 CD2 HIS A 47 -12.665 -4.173 0.603 1.00 0.59 C ATOM 706 CE1 HIS A 47 -14.473 -3.660 1.509 1.00 0.20 C ATOM 707 NE2 HIS A 47 -14.005 -4.222 0.398 1.00 0.49 N ATOM 0 H HIS A 47 -9.148 -3.050 4.073 1.00 0.23 H new ATOM 0 HA HIS A 47 -11.906 -3.813 4.447 1.00 0.37 H new ATOM 0 HB2 HIS A 47 -10.973 -2.222 2.694 1.00 0.35 H new ATOM 0 HB3 HIS A 47 -10.253 -3.598 1.881 1.00 0.35 H new ATOM 0 HD2 HIS A 47 -11.913 -4.537 -0.082 1.00 0.59 H new ATOM 0 HE1 HIS A 47 -15.524 -3.519 1.715 1.00 0.20 H new ATOM 0 HE2 HIS A 47 -14.520 -4.593 -0.400 1.00 0.49 H new ATOM 715 N LEU A 48 -9.834 -6.133 3.659 1.00 0.45 N ATOM 716 CA LEU A 48 -9.724 -7.600 3.411 1.00 0.71 C ATOM 717 C LEU A 48 -10.145 -8.381 4.660 1.00 0.89 C ATOM 718 O LEU A 48 -9.638 -8.149 5.740 1.00 1.28 O ATOM 719 CB LEU A 48 -8.276 -7.940 3.060 1.00 0.74 C ATOM 720 CG LEU A 48 -8.051 -7.698 1.566 1.00 0.80 C ATOM 721 CD1 LEU A 48 -6.589 -7.314 1.332 1.00 0.77 C ATOM 722 CD2 LEU A 48 -8.365 -8.982 0.795 1.00 1.02 C ATOM 0 H LEU A 48 -8.959 -5.659 3.884 1.00 0.45 H new ATOM 0 HA LEU A 48 -10.381 -7.875 2.586 1.00 0.71 H new ATOM 0 HB2 LEU A 48 -7.593 -7.326 3.647 1.00 0.74 H new ATOM 0 HB3 LEU A 48 -8.063 -8.980 3.308 1.00 0.74 H new ATOM 0 HG LEU A 48 -8.701 -6.894 1.222 1.00 0.80 H new ATOM 0 HD11 LEU A 48 -6.424 -7.141 0.269 1.00 0.77 H new ATOM 0 HD12 LEU A 48 -6.358 -6.405 1.888 1.00 0.77 H new ATOM 0 HD13 LEU A 48 -5.942 -8.122 1.673 1.00 0.77 H new ATOM 0 HD21 LEU A 48 -8.206 -8.815 -0.270 1.00 1.02 H new ATOM 0 HD22 LEU A 48 -7.709 -9.782 1.138 1.00 1.02 H new ATOM 0 HD23 LEU A 48 -9.403 -9.265 0.967 1.00 1.02 H new