USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 180:sc= 0.222 USER MOD Single : A 23 HIS : no HD1:sc= -0.159 K(o=-0.16,f=-0.98) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -141:sc= -0.347 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.05 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.193 0.942 -1.441 1.00 0.65 N ATOM 181 CA SER A 13 4.723 -0.404 -1.808 1.00 0.99 C ATOM 182 C SER A 13 4.651 -0.601 -3.342 1.00 0.87 C ATOM 183 O SER A 13 3.877 0.055 -4.011 1.00 0.52 O ATOM 184 CB SER A 13 3.881 -1.477 -1.116 1.00 1.27 C ATOM 185 OG SER A 13 3.242 -2.159 -2.186 1.00 1.57 O ATOM 0 HA SER A 13 5.762 -0.484 -1.489 1.00 0.99 H new ATOM 0 HB2 SER A 13 4.502 -2.152 -0.527 1.00 1.27 H new ATOM 0 HB3 SER A 13 3.154 -1.035 -0.434 1.00 1.27 H new ATOM 0 HG SER A 13 2.676 -2.874 -1.827 1.00 1.57 H new ATOM 191 N PRO A 14 5.465 -1.509 -3.873 1.00 1.44 N ATOM 192 CA PRO A 14 5.469 -1.784 -5.320 1.00 1.52 C ATOM 193 C PRO A 14 4.117 -2.347 -5.783 1.00 1.02 C ATOM 194 O PRO A 14 3.507 -1.836 -6.702 1.00 0.68 O ATOM 195 CB PRO A 14 6.564 -2.839 -5.525 1.00 2.26 C ATOM 196 CG PRO A 14 7.071 -3.262 -4.114 1.00 2.69 C ATOM 197 CD PRO A 14 6.430 -2.309 -3.093 1.00 2.14 C ATOM 0 HA PRO A 14 5.646 -0.874 -5.894 1.00 1.52 H new ATOM 0 HB2 PRO A 14 6.171 -3.700 -6.066 1.00 2.26 H new ATOM 0 HB3 PRO A 14 7.381 -2.433 -6.121 1.00 2.26 H new ATOM 0 HG2 PRO A 14 6.796 -4.295 -3.901 1.00 2.69 H new ATOM 0 HG3 PRO A 14 8.158 -3.205 -4.063 1.00 2.69 H new ATOM 0 HD2 PRO A 14 5.932 -2.861 -2.296 1.00 2.14 H new ATOM 0 HD3 PRO A 14 7.179 -1.674 -2.621 1.00 2.14 H new ATOM 205 N ALA A 15 3.681 -3.391 -5.129 1.00 1.12 N ATOM 206 CA ALA A 15 2.386 -4.024 -5.524 1.00 0.87 C ATOM 207 C ALA A 15 1.199 -3.093 -5.244 1.00 0.50 C ATOM 208 O ALA A 15 0.104 -3.339 -5.707 1.00 0.62 O ATOM 209 CB ALA A 15 2.210 -5.319 -4.732 1.00 1.33 C ATOM 0 H ALA A 15 4.161 -3.831 -4.344 1.00 1.12 H new ATOM 0 HA ALA A 15 2.411 -4.227 -6.595 1.00 0.87 H new ATOM 0 HB1 ALA A 15 1.268 -5.791 -5.011 1.00 1.33 H new ATOM 0 HB2 ALA A 15 3.035 -5.996 -4.954 1.00 1.33 H new ATOM 0 HB3 ALA A 15 2.201 -5.095 -3.665 1.00 1.33 H new ATOM 215 N ILE A 16 1.432 -2.050 -4.497 1.00 0.52 N ATOM 216 CA ILE A 16 0.306 -1.115 -4.191 1.00 0.38 C ATOM 217 C ILE A 16 -0.479 -0.794 -5.469 1.00 0.46 C ATOM 218 O ILE A 16 -1.626 -0.398 -5.412 1.00 0.77 O ATOM 219 CB ILE A 16 0.862 0.179 -3.593 1.00 0.48 C ATOM 220 CG1 ILE A 16 -0.283 0.948 -2.921 1.00 0.64 C ATOM 221 CG2 ILE A 16 1.469 1.032 -4.709 1.00 0.69 C ATOM 222 CD1 ILE A 16 0.270 2.220 -2.272 1.00 0.89 C ATOM 0 H ILE A 16 2.335 -1.805 -4.090 1.00 0.52 H new ATOM 0 HA ILE A 16 -0.364 -1.591 -3.474 1.00 0.38 H new ATOM 0 HB ILE A 16 1.632 -0.051 -2.856 1.00 0.48 H new ATOM 0 HG12 ILE A 16 -1.045 1.204 -3.657 1.00 0.64 H new ATOM 0 HG13 ILE A 16 -0.764 0.322 -2.169 1.00 0.64 H new ATOM 0 HG21 ILE A 16 1.866 1.955 -4.286 1.00 0.69 H new ATOM 0 HG22 ILE A 16 2.274 0.479 -5.193 1.00 0.69 H new ATOM 0 HG23 ILE A 16 0.700 1.271 -5.444 1.00 0.69 H new ATOM 0 HD11 ILE A 16 -0.542 2.767 -1.794 1.00 0.89 H new ATOM 0 HD12 ILE A 16 1.016 1.952 -1.524 1.00 0.89 H new ATOM 0 HD13 ILE A 16 0.730 2.847 -3.035 1.00 0.89 H new ATOM 234 N ARG A 17 0.157 -0.973 -6.596 1.00 0.35 N ATOM 235 CA ARG A 17 -0.544 -0.689 -7.885 1.00 0.49 C ATOM 236 C ARG A 17 -1.162 -1.977 -8.440 1.00 0.48 C ATOM 237 O ARG A 17 -2.252 -1.964 -8.977 1.00 0.68 O ATOM 238 CB ARG A 17 0.461 -0.132 -8.893 1.00 0.65 C ATOM 239 CG ARG A 17 0.751 1.333 -8.557 1.00 0.66 C ATOM 240 CD ARG A 17 -0.072 2.233 -9.482 1.00 1.05 C ATOM 241 NE ARG A 17 0.046 3.644 -9.015 1.00 1.95 N ATOM 242 CZ ARG A 17 -1.005 4.250 -8.536 1.00 3.04 C ATOM 243 NH1 ARG A 17 -2.134 4.164 -9.183 1.00 3.40 N ATOM 244 NH2 ARG A 17 -0.892 4.926 -7.424 1.00 4.29 N ATOM 0 H ARG A 17 1.120 -1.299 -6.682 1.00 0.35 H new ATOM 0 HA ARG A 17 -1.336 0.040 -7.711 1.00 0.49 H new ATOM 0 HB2 ARG A 17 1.383 -0.713 -8.865 1.00 0.65 H new ATOM 0 HB3 ARG A 17 0.063 -0.214 -9.904 1.00 0.65 H new ATOM 0 HG2 ARG A 17 0.501 1.536 -7.516 1.00 0.66 H new ATOM 0 HG3 ARG A 17 1.814 1.543 -8.677 1.00 0.66 H new ATOM 0 HD2 ARG A 17 0.284 2.145 -10.508 1.00 1.05 H new ATOM 0 HD3 ARG A 17 -1.116 1.921 -9.479 1.00 1.05 H new ATOM 0 HE ARG A 17 0.941 4.131 -9.070 1.00 1.95 H new ATOM 0 HH11 ARG A 17 -2.186 3.629 -10.050 1.00 3.40 H new ATOM 0 HH12 ARG A 17 -2.965 4.632 -8.822 1.00 3.40 H new ATOM 0 HH21 ARG A 17 0.007 4.974 -6.945 1.00 4.29 H new ATOM 0 HH22 ARG A 17 -1.703 5.406 -7.035 1.00 4.29 H new ATOM 258 N ARG A 18 -0.450 -3.061 -8.296 1.00 0.33 N ATOM 259 CA ARG A 18 -0.981 -4.359 -8.803 1.00 0.34 C ATOM 260 C ARG A 18 -1.781 -5.062 -7.702 1.00 0.30 C ATOM 261 O ARG A 18 -2.250 -6.169 -7.880 1.00 0.32 O ATOM 262 CB ARG A 18 0.188 -5.247 -9.230 1.00 0.28 C ATOM 263 CG ARG A 18 0.766 -4.718 -10.545 1.00 0.32 C ATOM 264 CD ARG A 18 2.294 -4.763 -10.475 1.00 1.29 C ATOM 265 NE ARG A 18 2.852 -4.306 -11.780 1.00 1.83 N ATOM 266 CZ ARG A 18 4.050 -3.791 -11.820 1.00 2.89 C ATOM 267 NH1 ARG A 18 4.854 -3.987 -10.810 1.00 3.24 N ATOM 268 NH2 ARG A 18 4.404 -3.097 -12.867 1.00 3.92 N ATOM 0 H ARG A 18 0.468 -3.105 -7.854 1.00 0.33 H new ATOM 0 HA ARG A 18 -1.635 -4.174 -9.655 1.00 0.34 H new ATOM 0 HB2 ARG A 18 0.957 -5.254 -8.457 1.00 0.28 H new ATOM 0 HB3 ARG A 18 -0.148 -6.276 -9.354 1.00 0.28 H new ATOM 0 HG2 ARG A 18 0.410 -5.320 -11.381 1.00 0.32 H new ATOM 0 HG3 ARG A 18 0.428 -3.697 -10.721 1.00 0.32 H new ATOM 0 HD2 ARG A 18 2.653 -4.125 -9.668 1.00 1.29 H new ATOM 0 HD3 ARG A 18 2.631 -5.776 -10.255 1.00 1.29 H new ATOM 0 HE ARG A 18 2.302 -4.395 -12.634 1.00 1.83 H new ATOM 0 HH11 ARG A 18 4.542 -4.535 -10.008 1.00 3.24 H new ATOM 0 HH12 ARG A 18 5.795 -3.592 -10.823 1.00 3.24 H new ATOM 0 HH21 ARG A 18 3.748 -2.965 -13.637 1.00 3.92 H new ATOM 0 HH22 ARG A 18 5.337 -2.687 -12.916 1.00 3.92 H new ATOM 282 N LEU A 19 -1.917 -4.399 -6.586 1.00 0.30 N ATOM 283 CA LEU A 19 -2.684 -5.007 -5.459 1.00 0.29 C ATOM 284 C LEU A 19 -4.159 -5.145 -5.846 1.00 0.27 C ATOM 285 O LEU A 19 -4.853 -6.019 -5.365 1.00 0.27 O ATOM 286 CB LEU A 19 -2.555 -4.109 -4.226 1.00 0.41 C ATOM 287 CG LEU A 19 -3.082 -4.855 -2.998 1.00 0.53 C ATOM 288 CD1 LEU A 19 -1.912 -5.526 -2.277 1.00 0.60 C ATOM 289 CD2 LEU A 19 -3.751 -3.857 -2.051 1.00 0.71 C ATOM 0 H LEU A 19 -1.534 -3.471 -6.405 1.00 0.30 H new ATOM 0 HA LEU A 19 -2.284 -5.997 -5.238 1.00 0.29 H new ATOM 0 HB2 LEU A 19 -1.513 -3.827 -4.075 1.00 0.41 H new ATOM 0 HB3 LEU A 19 -3.116 -3.186 -4.374 1.00 0.41 H new ATOM 0 HG LEU A 19 -3.805 -5.609 -3.308 1.00 0.53 H new ATOM 0 HD11 LEU A 19 -2.282 -6.059 -1.401 1.00 0.60 H new ATOM 0 HD12 LEU A 19 -1.425 -6.230 -2.951 1.00 0.60 H new ATOM 0 HD13 LEU A 19 -1.194 -4.768 -1.964 1.00 0.60 H new ATOM 0 HD21 LEU A 19 -4.128 -4.384 -1.174 1.00 0.71 H new ATOM 0 HD22 LEU A 19 -3.023 -3.108 -1.739 1.00 0.71 H new ATOM 0 HD23 LEU A 19 -4.579 -3.367 -2.564 1.00 0.71 H new ATOM 301 N LEU A 20 -4.605 -4.277 -6.712 1.00 0.44 N ATOM 302 CA LEU A 20 -6.031 -4.340 -7.146 1.00 0.58 C ATOM 303 C LEU A 20 -6.235 -5.511 -8.113 1.00 0.54 C ATOM 304 O LEU A 20 -7.337 -5.992 -8.287 1.00 0.67 O ATOM 305 CB LEU A 20 -6.399 -3.033 -7.843 1.00 0.79 C ATOM 306 CG LEU A 20 -6.540 -1.927 -6.794 1.00 0.88 C ATOM 307 CD1 LEU A 20 -6.157 -0.585 -7.424 1.00 0.99 C ATOM 308 CD2 LEU A 20 -7.992 -1.864 -6.320 1.00 1.10 C ATOM 0 H LEU A 20 -4.050 -3.533 -7.135 1.00 0.44 H new ATOM 0 HA LEU A 20 -6.668 -4.487 -6.274 1.00 0.58 H new ATOM 0 HB2 LEU A 20 -5.632 -2.766 -8.570 1.00 0.79 H new ATOM 0 HB3 LEU A 20 -7.333 -3.150 -8.393 1.00 0.79 H new ATOM 0 HG LEU A 20 -5.886 -2.137 -5.948 1.00 0.88 H new ATOM 0 HD11 LEU A 20 -6.256 0.207 -6.681 1.00 0.99 H new ATOM 0 HD12 LEU A 20 -5.125 -0.628 -7.774 1.00 0.99 H new ATOM 0 HD13 LEU A 20 -6.817 -0.377 -8.266 1.00 0.99 H new ATOM 0 HD21 LEU A 20 -8.097 -1.078 -5.573 1.00 1.10 H new ATOM 0 HD22 LEU A 20 -8.642 -1.648 -7.168 1.00 1.10 H new ATOM 0 HD23 LEU A 20 -8.273 -2.821 -5.881 1.00 1.10 H new ATOM 320 N ALA A 21 -5.164 -5.944 -8.722 1.00 0.52 N ATOM 321 CA ALA A 21 -5.275 -7.082 -9.681 1.00 0.68 C ATOM 322 C ALA A 21 -4.987 -8.407 -8.966 1.00 0.65 C ATOM 323 O ALA A 21 -5.208 -9.470 -9.511 1.00 0.88 O ATOM 324 CB ALA A 21 -4.267 -6.884 -10.811 1.00 0.77 C ATOM 0 H ALA A 21 -4.225 -5.564 -8.599 1.00 0.52 H new ATOM 0 HA ALA A 21 -6.287 -7.113 -10.086 1.00 0.68 H new ATOM 0 HB1 ALA A 21 -4.343 -7.712 -11.515 1.00 0.77 H new ATOM 0 HB2 ALA A 21 -4.479 -5.948 -11.328 1.00 0.77 H new ATOM 0 HB3 ALA A 21 -3.259 -6.850 -10.398 1.00 0.77 H new ATOM 330 N GLU A 22 -4.499 -8.314 -7.758 1.00 0.44 N ATOM 331 CA GLU A 22 -4.191 -9.559 -6.994 1.00 0.56 C ATOM 332 C GLU A 22 -5.442 -10.055 -6.262 1.00 0.50 C ATOM 333 O GLU A 22 -5.515 -11.200 -5.862 1.00 0.95 O ATOM 334 CB GLU A 22 -3.090 -9.262 -5.979 1.00 0.57 C ATOM 335 CG GLU A 22 -2.416 -10.575 -5.572 1.00 0.74 C ATOM 336 CD GLU A 22 -1.167 -10.788 -6.429 1.00 0.88 C ATOM 337 OE1 GLU A 22 -1.258 -10.479 -7.606 1.00 1.78 O ATOM 338 OE2 GLU A 22 -0.191 -11.249 -5.859 1.00 1.43 O ATOM 0 H GLU A 22 -4.302 -7.440 -7.271 1.00 0.44 H new ATOM 0 HA GLU A 22 -3.860 -10.333 -7.687 1.00 0.56 H new ATOM 0 HB2 GLU A 22 -2.356 -8.580 -6.409 1.00 0.57 H new ATOM 0 HB3 GLU A 22 -3.510 -8.767 -5.103 1.00 0.57 H new ATOM 0 HG2 GLU A 22 -2.146 -10.547 -4.516 1.00 0.74 H new ATOM 0 HG3 GLU A 22 -3.107 -11.408 -5.702 1.00 0.74 H new ATOM 345 N HIS A 23 -6.399 -9.175 -6.104 1.00 0.16 N ATOM 346 CA HIS A 23 -7.663 -9.565 -5.400 1.00 0.22 C ATOM 347 C HIS A 23 -8.883 -9.159 -6.236 1.00 0.34 C ATOM 348 O HIS A 23 -9.945 -9.734 -6.105 1.00 0.69 O ATOM 349 CB HIS A 23 -7.720 -8.857 -4.047 1.00 0.27 C ATOM 350 CG HIS A 23 -6.354 -8.958 -3.364 1.00 0.23 C ATOM 351 ND1 HIS A 23 -5.742 -10.028 -3.134 1.00 0.16 N ATOM 352 CD2 HIS A 23 -5.537 -7.958 -2.871 1.00 0.33 C ATOM 353 CE1 HIS A 23 -4.634 -9.811 -2.553 1.00 0.22 C ATOM 354 NE2 HIS A 23 -4.417 -8.514 -2.344 1.00 0.34 N ATOM 0 H HIS A 23 -6.362 -8.209 -6.429 1.00 0.16 H new ATOM 0 HA HIS A 23 -7.675 -10.646 -5.258 1.00 0.22 H new ATOM 0 HB2 HIS A 23 -7.995 -7.811 -4.183 1.00 0.27 H new ATOM 0 HB3 HIS A 23 -8.487 -9.310 -3.419 1.00 0.27 H new ATOM 0 HD2 HIS A 23 -5.756 -6.901 -2.901 1.00 0.33 H new ATOM 0 HE1 HIS A 23 -3.945 -10.590 -2.261 1.00 0.22 H new ATOM 0 HE2 HIS A 23 -3.618 -8.058 -1.903 1.00 0.34 H new ATOM 362 N ASN A 24 -8.703 -8.177 -7.077 1.00 0.16 N ATOM 363 CA ASN A 24 -9.843 -7.721 -7.927 1.00 0.24 C ATOM 364 C ASN A 24 -10.881 -6.991 -7.071 1.00 0.29 C ATOM 365 O ASN A 24 -12.072 -7.172 -7.246 1.00 0.77 O ATOM 366 CB ASN A 24 -10.490 -8.935 -8.590 1.00 0.29 C ATOM 367 CG ASN A 24 -11.026 -8.532 -9.965 1.00 1.15 C ATOM 368 OD1 ASN A 24 -11.581 -7.464 -10.138 1.00 2.17 O ATOM 369 ND2 ASN A 24 -10.883 -9.354 -10.968 1.00 1.44 N ATOM 0 H ASN A 24 -7.826 -7.674 -7.213 1.00 0.16 H new ATOM 0 HA ASN A 24 -9.471 -7.036 -8.689 1.00 0.24 H new ATOM 0 HB2 ASN A 24 -9.762 -9.740 -8.692 1.00 0.29 H new ATOM 0 HB3 ASN A 24 -11.300 -9.315 -7.968 1.00 0.29 H new ATOM 0 HD21 ASN A 24 -11.236 -9.099 -11.891 1.00 1.44 H new ATOM 0 HD22 ASN A 24 -10.418 -10.251 -10.830 1.00 1.44 H new ATOM 376 N LEU A 25 -10.410 -6.181 -6.166 1.00 0.22 N ATOM 377 CA LEU A 25 -11.354 -5.429 -5.290 1.00 0.22 C ATOM 378 C LEU A 25 -11.673 -4.062 -5.905 1.00 0.19 C ATOM 379 O LEU A 25 -10.837 -3.456 -6.544 1.00 0.19 O ATOM 380 CB LEU A 25 -10.713 -5.234 -3.916 1.00 0.20 C ATOM 381 CG LEU A 25 -11.082 -6.418 -3.018 1.00 0.35 C ATOM 382 CD1 LEU A 25 -10.027 -6.563 -1.920 1.00 0.36 C ATOM 383 CD2 LEU A 25 -12.446 -6.158 -2.374 1.00 0.43 C ATOM 0 H LEU A 25 -9.420 -6.007 -5.994 1.00 0.22 H new ATOM 0 HA LEU A 25 -12.281 -5.995 -5.191 1.00 0.22 H new ATOM 0 HB2 LEU A 25 -9.630 -5.159 -4.014 1.00 0.20 H new ATOM 0 HB3 LEU A 25 -11.058 -4.301 -3.469 1.00 0.20 H new ATOM 0 HG LEU A 25 -11.125 -7.331 -3.612 1.00 0.35 H new ATOM 0 HD11 LEU A 25 -10.284 -7.405 -1.277 1.00 0.36 H new ATOM 0 HD12 LEU A 25 -9.051 -6.738 -2.374 1.00 0.36 H new ATOM 0 HD13 LEU A 25 -9.992 -5.650 -1.326 1.00 0.36 H new ATOM 0 HD21 LEU A 25 -12.712 -6.999 -1.734 1.00 0.43 H new ATOM 0 HD22 LEU A 25 -12.399 -5.248 -1.776 1.00 0.43 H new ATOM 0 HD23 LEU A 25 -13.200 -6.042 -3.153 1.00 0.43 H new ATOM 395 N ASP A 26 -12.879 -3.607 -5.697 1.00 0.27 N ATOM 396 CA ASP A 26 -13.268 -2.282 -6.263 1.00 0.27 C ATOM 397 C ASP A 26 -13.044 -1.177 -5.226 1.00 0.27 C ATOM 398 O ASP A 26 -13.406 -1.320 -4.076 1.00 0.54 O ATOM 399 CB ASP A 26 -14.743 -2.321 -6.655 1.00 0.31 C ATOM 400 CG ASP A 26 -14.948 -3.366 -7.754 1.00 0.85 C ATOM 401 OD1 ASP A 26 -14.466 -4.467 -7.549 1.00 1.75 O ATOM 402 OD2 ASP A 26 -15.573 -3.003 -8.737 1.00 1.23 O ATOM 0 H ASP A 26 -13.605 -4.088 -5.166 1.00 0.27 H new ATOM 0 HA ASP A 26 -12.655 -2.072 -7.139 1.00 0.27 H new ATOM 0 HB2 ASP A 26 -15.355 -2.565 -5.787 1.00 0.31 H new ATOM 0 HB3 ASP A 26 -15.064 -1.340 -7.006 1.00 0.31 H new ATOM 407 N ALA A 27 -12.448 -0.099 -5.656 1.00 0.50 N ATOM 408 CA ALA A 27 -12.191 1.023 -4.707 1.00 0.55 C ATOM 409 C ALA A 27 -13.459 1.866 -4.529 1.00 0.61 C ATOM 410 O ALA A 27 -13.657 2.486 -3.503 1.00 0.71 O ATOM 411 CB ALA A 27 -11.070 1.899 -5.259 1.00 0.65 C ATOM 0 H ALA A 27 -12.130 0.054 -6.613 1.00 0.50 H new ATOM 0 HA ALA A 27 -11.900 0.615 -3.739 1.00 0.55 H new ATOM 0 HB1 ALA A 27 -10.878 2.721 -4.570 1.00 0.65 H new ATOM 0 HB2 ALA A 27 -10.165 1.302 -5.374 1.00 0.65 H new ATOM 0 HB3 ALA A 27 -11.366 2.300 -6.228 1.00 0.65 H new ATOM 417 N SER A 28 -14.291 1.869 -5.534 1.00 0.59 N ATOM 418 CA SER A 28 -15.550 2.664 -5.440 1.00 0.66 C ATOM 419 C SER A 28 -16.248 2.394 -4.103 1.00 0.60 C ATOM 420 O SER A 28 -17.100 3.149 -3.680 1.00 0.82 O ATOM 421 CB SER A 28 -16.478 2.269 -6.587 1.00 0.70 C ATOM 422 OG SER A 28 -17.396 1.364 -5.994 1.00 2.12 O ATOM 0 H SER A 28 -14.157 1.361 -6.408 1.00 0.59 H new ATOM 0 HA SER A 28 -15.310 3.725 -5.504 1.00 0.66 H new ATOM 0 HB2 SER A 28 -16.988 3.137 -7.004 1.00 0.70 H new ATOM 0 HB3 SER A 28 -15.927 1.801 -7.402 1.00 0.70 H new ATOM 0 HG SER A 28 -18.037 1.059 -6.670 1.00 2.12 H new ATOM 428 N ALA A 29 -15.870 1.317 -3.468 1.00 0.38 N ATOM 429 CA ALA A 29 -16.500 0.981 -2.157 1.00 0.36 C ATOM 430 C ALA A 29 -15.665 1.550 -1.006 1.00 0.35 C ATOM 431 O ALA A 29 -16.190 1.888 0.037 1.00 0.39 O ATOM 432 CB ALA A 29 -16.589 -0.538 -2.021 1.00 0.33 C ATOM 0 H ALA A 29 -15.160 0.661 -3.795 1.00 0.38 H new ATOM 0 HA ALA A 29 -17.498 1.418 -2.116 1.00 0.36 H new ATOM 0 HB1 ALA A 29 -17.048 -0.791 -1.066 1.00 0.33 H new ATOM 0 HB2 ALA A 29 -17.194 -0.941 -2.833 1.00 0.33 H new ATOM 0 HB3 ALA A 29 -15.588 -0.967 -2.067 1.00 0.33 H new ATOM 438 N ILE A 30 -14.380 1.644 -1.222 1.00 0.33 N ATOM 439 CA ILE A 30 -13.495 2.190 -0.150 1.00 0.41 C ATOM 440 C ILE A 30 -13.257 3.686 -0.384 1.00 0.35 C ATOM 441 O ILE A 30 -13.239 4.142 -1.511 1.00 0.37 O ATOM 442 CB ILE A 30 -12.134 1.457 -0.162 1.00 0.44 C ATOM 443 CG1 ILE A 30 -12.293 0.003 -0.669 1.00 0.34 C ATOM 444 CG2 ILE A 30 -11.547 1.443 1.255 1.00 0.68 C ATOM 445 CD1 ILE A 30 -13.128 -0.827 0.318 1.00 0.28 C ATOM 0 H ILE A 30 -13.908 1.370 -2.084 1.00 0.33 H new ATOM 0 HA ILE A 30 -13.981 2.040 0.814 1.00 0.41 H new ATOM 0 HB ILE A 30 -11.463 1.987 -0.837 1.00 0.44 H new ATOM 0 HG12 ILE A 30 -12.773 0.004 -1.648 1.00 0.34 H new ATOM 0 HG13 ILE A 30 -11.311 -0.453 -0.796 1.00 0.34 H new ATOM 0 HG21 ILE A 30 -10.587 0.926 1.246 1.00 0.68 H new ATOM 0 HG22 ILE A 30 -11.404 2.467 1.600 1.00 0.68 H new ATOM 0 HG23 ILE A 30 -12.232 0.926 1.927 1.00 0.68 H new ATOM 0 HD11 ILE A 30 -13.228 -1.846 -0.057 1.00 0.28 H new ATOM 0 HD12 ILE A 30 -12.633 -0.845 1.289 1.00 0.28 H new ATOM 0 HD13 ILE A 30 -14.117 -0.381 0.423 1.00 0.28 H new ATOM 457 N LYS A 31 -13.080 4.414 0.689 1.00 0.50 N ATOM 458 CA LYS A 31 -12.841 5.886 0.557 1.00 0.62 C ATOM 459 C LYS A 31 -11.381 6.216 0.885 1.00 0.50 C ATOM 460 O LYS A 31 -10.694 5.440 1.520 1.00 0.37 O ATOM 461 CB LYS A 31 -13.758 6.630 1.526 1.00 0.90 C ATOM 462 CG LYS A 31 -15.062 6.990 0.808 1.00 1.82 C ATOM 463 CD LYS A 31 -16.166 7.204 1.847 1.00 1.70 C ATOM 464 CE LYS A 31 -17.441 7.666 1.139 1.00 2.85 C ATOM 465 NZ LYS A 31 -17.578 9.147 1.225 1.00 3.54 N ATOM 0 H LYS A 31 -13.090 4.058 1.645 1.00 0.50 H new ATOM 0 HA LYS A 31 -13.052 6.193 -0.467 1.00 0.62 H new ATOM 0 HB2 LYS A 31 -13.968 6.009 2.397 1.00 0.90 H new ATOM 0 HB3 LYS A 31 -13.267 7.533 1.889 1.00 0.90 H new ATOM 0 HG2 LYS A 31 -14.926 7.893 0.213 1.00 1.82 H new ATOM 0 HG3 LYS A 31 -15.344 6.194 0.119 1.00 1.82 H new ATOM 0 HD2 LYS A 31 -16.353 6.279 2.392 1.00 1.70 H new ATOM 0 HD3 LYS A 31 -15.853 7.948 2.580 1.00 1.70 H new ATOM 0 HE2 LYS A 31 -17.416 7.357 0.094 1.00 2.85 H new ATOM 0 HE3 LYS A 31 -18.309 7.188 1.592 1.00 2.85 H new ATOM 0 HZ1 LYS A 31 -18.448 9.444 0.740 1.00 3.54 H new ATOM 0 HZ2 LYS A 31 -17.623 9.434 2.224 1.00 3.54 H new ATOM 0 HZ3 LYS A 31 -16.758 9.598 0.772 1.00 3.54 H new ATOM 479 N GLY A 32 -10.939 7.362 0.442 1.00 0.80 N ATOM 480 CA GLY A 32 -9.530 7.759 0.718 1.00 0.82 C ATOM 481 C GLY A 32 -9.464 8.642 1.965 1.00 0.91 C ATOM 482 O GLY A 32 -10.407 9.337 2.288 1.00 1.51 O ATOM 0 H GLY A 32 -11.487 8.035 -0.094 1.00 0.80 H new ATOM 0 HA2 GLY A 32 -8.915 6.870 0.860 1.00 0.82 H new ATOM 0 HA3 GLY A 32 -9.121 8.296 -0.138 1.00 0.82 H new ATOM 486 N THR A 33 -8.348 8.601 2.639 1.00 1.02 N ATOM 487 CA THR A 33 -8.206 9.433 3.868 1.00 1.25 C ATOM 488 C THR A 33 -6.742 9.841 4.065 1.00 1.48 C ATOM 489 O THR A 33 -6.279 9.985 5.178 1.00 2.24 O ATOM 490 CB THR A 33 -8.679 8.623 5.078 1.00 1.21 C ATOM 491 OG1 THR A 33 -8.199 7.303 4.841 1.00 1.01 O ATOM 492 CG2 THR A 33 -10.200 8.500 5.111 1.00 0.96 C ATOM 0 H THR A 33 -7.536 8.034 2.396 1.00 1.02 H new ATOM 0 HA THR A 33 -8.811 10.334 3.764 1.00 1.25 H new ATOM 0 HB THR A 33 -8.334 9.094 5.999 1.00 1.21 H new ATOM 0 HG1 THR A 33 -8.877 6.653 5.122 1.00 1.01 H new ATOM 0 HG21 THR A 33 -10.499 7.919 5.983 1.00 0.96 H new ATOM 0 HG22 THR A 33 -10.644 9.494 5.167 1.00 0.96 H new ATOM 0 HG23 THR A 33 -10.544 7.999 4.206 1.00 0.96 H new ATOM 500 N GLY A 34 -6.045 10.016 2.976 1.00 1.02 N ATOM 501 CA GLY A 34 -4.613 10.415 3.081 1.00 1.15 C ATOM 502 C GLY A 34 -4.497 11.828 3.659 1.00 1.56 C ATOM 503 O GLY A 34 -5.482 12.426 4.042 1.00 1.73 O ATOM 0 H GLY A 34 -6.400 9.901 2.027 1.00 1.02 H new ATOM 0 HA2 GLY A 34 -4.077 9.710 3.716 1.00 1.15 H new ATOM 0 HA3 GLY A 34 -4.145 10.377 2.097 1.00 1.15 H new ATOM 507 N VAL A 35 -3.293 12.331 3.710 1.00 1.76 N ATOM 508 CA VAL A 35 -3.098 13.705 4.259 1.00 2.22 C ATOM 509 C VAL A 35 -4.069 14.682 3.590 1.00 2.50 C ATOM 510 O VAL A 35 -4.259 15.788 4.057 1.00 3.46 O ATOM 511 CB VAL A 35 -1.662 14.153 3.993 1.00 2.09 C ATOM 512 CG1 VAL A 35 -1.543 15.652 4.275 1.00 2.27 C ATOM 513 CG2 VAL A 35 -0.714 13.391 4.920 1.00 2.16 C ATOM 0 H VAL A 35 -2.445 11.857 3.399 1.00 1.76 H new ATOM 0 HA VAL A 35 -3.290 13.693 5.332 1.00 2.22 H new ATOM 0 HB VAL A 35 -1.401 13.950 2.954 1.00 2.09 H new ATOM 0 HG11 VAL A 35 -0.520 15.978 4.087 1.00 2.27 H new ATOM 0 HG12 VAL A 35 -2.224 16.200 3.624 1.00 2.27 H new ATOM 0 HG13 VAL A 35 -1.800 15.848 5.316 1.00 2.27 H new ATOM 0 HG21 VAL A 35 0.312 13.709 4.732 1.00 2.16 H new ATOM 0 HG22 VAL A 35 -0.974 13.599 5.958 1.00 2.16 H new ATOM 0 HG23 VAL A 35 -0.803 12.321 4.731 1.00 2.16 H new ATOM 523 N GLY A 36 -4.662 14.250 2.508 1.00 1.95 N ATOM 524 CA GLY A 36 -5.622 15.140 1.792 1.00 2.14 C ATOM 525 C GLY A 36 -6.806 14.332 1.256 1.00 2.15 C ATOM 526 O GLY A 36 -7.918 14.819 1.202 1.00 2.89 O ATOM 0 H GLY A 36 -4.525 13.329 2.093 1.00 1.95 H new ATOM 0 HA2 GLY A 36 -5.980 15.916 2.468 1.00 2.14 H new ATOM 0 HA3 GLY A 36 -5.115 15.643 0.969 1.00 2.14 H new ATOM 530 N GLY A 37 -6.545 13.113 0.870 1.00 1.61 N ATOM 531 CA GLY A 37 -7.649 12.265 0.337 1.00 1.51 C ATOM 532 C GLY A 37 -7.092 11.160 -0.564 1.00 1.31 C ATOM 533 O GLY A 37 -7.767 10.191 -0.850 1.00 1.76 O ATOM 0 H GLY A 37 -5.626 12.671 0.900 1.00 1.61 H new ATOM 0 HA2 GLY A 37 -8.206 11.822 1.163 1.00 1.51 H new ATOM 0 HA3 GLY A 37 -8.350 12.882 -0.226 1.00 1.51 H new ATOM 537 N ARG A 38 -5.871 11.327 -0.993 1.00 1.03 N ATOM 538 CA ARG A 38 -5.259 10.291 -1.876 1.00 0.83 C ATOM 539 C ARG A 38 -5.496 8.895 -1.293 1.00 0.74 C ATOM 540 O ARG A 38 -5.176 8.634 -0.150 1.00 0.99 O ATOM 541 CB ARG A 38 -3.757 10.549 -1.986 1.00 0.81 C ATOM 542 CG ARG A 38 -3.523 12.020 -2.334 1.00 1.48 C ATOM 543 CD ARG A 38 -2.046 12.227 -2.673 1.00 1.48 C ATOM 544 NE ARG A 38 -1.227 11.923 -1.467 1.00 2.23 N ATOM 545 CZ ARG A 38 -0.103 12.560 -1.278 1.00 3.15 C ATOM 546 NH1 ARG A 38 0.722 12.695 -2.279 1.00 3.27 N ATOM 547 NH2 ARG A 38 0.157 13.041 -0.093 1.00 4.24 N ATOM 0 H ARG A 38 -5.276 12.126 -0.774 1.00 1.03 H new ATOM 0 HA ARG A 38 -5.718 10.344 -2.863 1.00 0.83 H new ATOM 0 HB2 ARG A 38 -3.264 10.303 -1.046 1.00 0.81 H new ATOM 0 HB3 ARG A 38 -3.321 9.908 -2.752 1.00 0.81 H new ATOM 0 HG2 ARG A 38 -4.147 12.310 -3.180 1.00 1.48 H new ATOM 0 HG3 ARG A 38 -3.808 12.655 -1.495 1.00 1.48 H new ATOM 0 HD2 ARG A 38 -1.755 11.579 -3.500 1.00 1.48 H new ATOM 0 HD3 ARG A 38 -1.874 13.254 -2.997 1.00 1.48 H new ATOM 0 HE ARG A 38 -1.541 11.223 -0.795 1.00 2.23 H new ATOM 0 HH11 ARG A 38 0.485 12.306 -3.192 1.00 3.27 H new ATOM 0 HH12 ARG A 38 1.605 13.190 -2.149 1.00 3.27 H new ATOM 0 HH21 ARG A 38 -0.513 12.916 0.666 1.00 4.24 H new ATOM 0 HH22 ARG A 38 1.030 13.542 0.074 1.00 4.24 H new ATOM 561 N LEU A 39 -6.051 8.024 -2.092 1.00 0.59 N ATOM 562 CA LEU A 39 -6.316 6.640 -1.599 1.00 0.55 C ATOM 563 C LEU A 39 -5.005 5.965 -1.183 1.00 0.38 C ATOM 564 O LEU A 39 -4.178 5.647 -2.015 1.00 0.15 O ATOM 565 CB LEU A 39 -6.973 5.829 -2.716 1.00 0.63 C ATOM 566 CG LEU A 39 -7.578 4.555 -2.123 1.00 0.88 C ATOM 567 CD1 LEU A 39 -9.043 4.813 -1.765 1.00 1.39 C ATOM 568 CD2 LEU A 39 -7.502 3.432 -3.159 1.00 0.54 C ATOM 0 H LEU A 39 -6.330 8.207 -3.056 1.00 0.59 H new ATOM 0 HA LEU A 39 -6.977 6.688 -0.734 1.00 0.55 H new ATOM 0 HB2 LEU A 39 -7.747 6.421 -3.204 1.00 0.63 H new ATOM 0 HB3 LEU A 39 -6.237 5.576 -3.479 1.00 0.63 H new ATOM 0 HG LEU A 39 -7.026 4.267 -1.228 1.00 0.88 H new ATOM 0 HD11 LEU A 39 -9.479 3.908 -1.342 1.00 1.39 H new ATOM 0 HD12 LEU A 39 -9.102 5.620 -1.035 1.00 1.39 H new ATOM 0 HD13 LEU A 39 -9.593 5.095 -2.663 1.00 1.39 H new ATOM 0 HD21 LEU A 39 -7.932 2.522 -2.741 1.00 0.54 H new ATOM 0 HD22 LEU A 39 -8.059 3.721 -4.050 1.00 0.54 H new ATOM 0 HD23 LEU A 39 -6.460 3.252 -3.425 1.00 0.54 H new ATOM 580 N THR A 40 -4.845 5.761 0.096 1.00 0.57 N ATOM 581 CA THR A 40 -3.593 5.108 0.583 1.00 0.43 C ATOM 582 C THR A 40 -3.696 3.587 0.435 1.00 0.44 C ATOM 583 O THR A 40 -4.401 3.092 -0.423 1.00 0.85 O ATOM 584 CB THR A 40 -3.382 5.463 2.056 1.00 0.35 C ATOM 585 OG1 THR A 40 -4.399 4.747 2.751 1.00 0.31 O ATOM 586 CG2 THR A 40 -3.671 6.937 2.325 1.00 0.72 C ATOM 0 H THR A 40 -5.518 6.014 0.819 1.00 0.57 H new ATOM 0 HA THR A 40 -2.750 5.463 -0.010 1.00 0.43 H new ATOM 0 HB THR A 40 -2.357 5.235 2.350 1.00 0.35 H new ATOM 0 HG1 THR A 40 -4.326 4.925 3.712 1.00 0.31 H new ATOM 0 HG21 THR A 40 -3.511 7.152 3.381 1.00 0.72 H new ATOM 0 HG22 THR A 40 -3.004 7.554 1.723 1.00 0.72 H new ATOM 0 HG23 THR A 40 -4.705 7.159 2.063 1.00 0.72 H new ATOM 594 N ARG A 41 -2.985 2.882 1.281 1.00 0.29 N ATOM 595 CA ARG A 41 -3.016 1.386 1.219 1.00 0.50 C ATOM 596 C ARG A 41 -3.649 0.815 2.492 1.00 0.53 C ATOM 597 O ARG A 41 -4.383 -0.153 2.442 1.00 0.87 O ATOM 598 CB ARG A 41 -1.585 0.866 1.085 1.00 0.65 C ATOM 599 CG ARG A 41 -1.600 -0.663 1.134 1.00 0.62 C ATOM 600 CD ARG A 41 -0.244 -1.194 0.664 1.00 1.35 C ATOM 601 NE ARG A 41 0.838 -0.375 1.279 1.00 1.89 N ATOM 602 CZ ARG A 41 1.422 -0.796 2.367 1.00 1.67 C ATOM 603 NH1 ARG A 41 2.473 -1.563 2.263 1.00 1.71 N ATOM 604 NH2 ARG A 41 0.935 -0.437 3.523 1.00 2.19 N ATOM 0 H ARG A 41 -2.387 3.275 2.008 1.00 0.29 H new ATOM 0 HA ARG A 41 -3.611 1.073 0.361 1.00 0.50 H new ATOM 0 HB2 ARG A 41 -1.147 1.208 0.147 1.00 0.65 H new ATOM 0 HB3 ARG A 41 -0.965 1.262 1.889 1.00 0.65 H new ATOM 0 HG2 ARG A 41 -1.806 -1.004 2.148 1.00 0.62 H new ATOM 0 HG3 ARG A 41 -2.396 -1.051 0.499 1.00 0.62 H new ATOM 0 HD2 ARG A 41 -0.131 -2.241 0.947 1.00 1.35 H new ATOM 0 HD3 ARG A 41 -0.178 -1.149 -0.423 1.00 1.35 H new ATOM 0 HE ARG A 41 1.120 0.508 0.853 1.00 1.89 H new ATOM 0 HH11 ARG A 41 2.825 -1.824 1.342 1.00 1.71 H new ATOM 0 HH12 ARG A 41 2.942 -1.902 3.103 1.00 1.71 H new ATOM 0 HH21 ARG A 41 0.111 0.163 3.565 1.00 2.19 H new ATOM 0 HH22 ARG A 41 1.378 -0.756 4.384 1.00 2.19 H new ATOM 618 N GLU A 42 -3.353 1.427 3.606 1.00 0.55 N ATOM 619 CA GLU A 42 -3.929 0.929 4.891 1.00 0.85 C ATOM 620 C GLU A 42 -5.460 0.969 4.838 1.00 0.82 C ATOM 621 O GLU A 42 -6.127 0.200 5.501 1.00 1.54 O ATOM 622 CB GLU A 42 -3.436 1.812 6.037 1.00 1.05 C ATOM 623 CG GLU A 42 -3.015 0.924 7.210 1.00 1.83 C ATOM 624 CD GLU A 42 -1.715 0.198 6.854 1.00 2.93 C ATOM 625 OE1 GLU A 42 -1.326 0.318 5.704 1.00 3.47 O ATOM 626 OE2 GLU A 42 -1.184 -0.433 7.753 1.00 3.73 O ATOM 0 H GLU A 42 -2.744 2.242 3.684 1.00 0.55 H new ATOM 0 HA GLU A 42 -3.609 -0.101 5.050 1.00 0.85 H new ATOM 0 HB2 GLU A 42 -2.595 2.422 5.707 1.00 1.05 H new ATOM 0 HB3 GLU A 42 -4.224 2.498 6.349 1.00 1.05 H new ATOM 0 HG2 GLU A 42 -2.874 1.528 8.106 1.00 1.83 H new ATOM 0 HG3 GLU A 42 -3.799 0.201 7.433 1.00 1.83 H new ATOM 633 N ASP A 43 -5.983 1.867 4.048 1.00 0.23 N ATOM 634 CA ASP A 43 -7.468 1.971 3.940 1.00 0.33 C ATOM 635 C ASP A 43 -8.014 0.848 3.052 1.00 0.26 C ATOM 636 O ASP A 43 -9.156 0.453 3.178 1.00 0.46 O ATOM 637 CB ASP A 43 -7.830 3.325 3.331 1.00 0.73 C ATOM 638 CG ASP A 43 -7.907 4.375 4.442 1.00 1.10 C ATOM 639 OD1 ASP A 43 -8.979 4.480 5.014 1.00 2.15 O ATOM 640 OD2 ASP A 43 -6.888 5.012 4.654 1.00 1.44 O ATOM 0 H ASP A 43 -5.454 2.527 3.478 1.00 0.23 H new ATOM 0 HA ASP A 43 -7.908 1.880 4.933 1.00 0.33 H new ATOM 0 HB2 ASP A 43 -7.084 3.615 2.592 1.00 0.73 H new ATOM 0 HB3 ASP A 43 -8.785 3.259 2.811 1.00 0.73 H new ATOM 645 N VAL A 44 -7.184 0.358 2.173 1.00 0.34 N ATOM 646 CA VAL A 44 -7.636 -0.740 1.267 1.00 0.57 C ATOM 647 C VAL A 44 -7.217 -2.099 1.835 1.00 0.71 C ATOM 648 O VAL A 44 -7.691 -3.130 1.399 1.00 1.10 O ATOM 649 CB VAL A 44 -7.003 -0.545 -0.108 1.00 0.92 C ATOM 650 CG1 VAL A 44 -7.160 -1.831 -0.921 1.00 0.98 C ATOM 651 CG2 VAL A 44 -7.718 0.598 -0.833 1.00 0.95 C ATOM 0 H VAL A 44 -6.220 0.666 2.042 1.00 0.34 H new ATOM 0 HA VAL A 44 -8.722 -0.713 1.183 1.00 0.57 H new ATOM 0 HB VAL A 44 -5.945 -0.307 0.004 1.00 0.92 H new ATOM 0 HG11 VAL A 44 -6.709 -1.697 -1.904 1.00 0.98 H new ATOM 0 HG12 VAL A 44 -6.664 -2.652 -0.403 1.00 0.98 H new ATOM 0 HG13 VAL A 44 -8.219 -2.062 -1.036 1.00 0.98 H new ATOM 0 HG21 VAL A 44 -7.270 0.742 -1.816 1.00 0.95 H new ATOM 0 HG22 VAL A 44 -8.774 0.352 -0.948 1.00 0.95 H new ATOM 0 HG23 VAL A 44 -7.620 1.515 -0.252 1.00 0.95 H new ATOM 661 N GLU A 45 -6.334 -2.072 2.795 1.00 0.50 N ATOM 662 CA GLU A 45 -5.872 -3.355 3.403 1.00 0.82 C ATOM 663 C GLU A 45 -6.764 -3.731 4.591 1.00 0.65 C ATOM 664 O GLU A 45 -7.099 -4.885 4.778 1.00 0.63 O ATOM 665 CB GLU A 45 -4.430 -3.190 3.880 1.00 1.28 C ATOM 666 CG GLU A 45 -3.875 -4.558 4.284 1.00 1.68 C ATOM 667 CD GLU A 45 -2.420 -4.401 4.730 1.00 2.13 C ATOM 668 OE1 GLU A 45 -1.764 -3.555 4.147 1.00 2.84 O ATOM 669 OE2 GLU A 45 -2.048 -5.137 5.630 1.00 2.21 O ATOM 0 H GLU A 45 -5.915 -1.227 3.183 1.00 0.50 H new ATOM 0 HA GLU A 45 -5.929 -4.147 2.657 1.00 0.82 H new ATOM 0 HB2 GLU A 45 -3.820 -2.756 3.088 1.00 1.28 H new ATOM 0 HB3 GLU A 45 -4.390 -2.504 4.726 1.00 1.28 H new ATOM 0 HG2 GLU A 45 -4.472 -4.981 5.092 1.00 1.68 H new ATOM 0 HG3 GLU A 45 -3.938 -5.251 3.445 1.00 1.68 H new ATOM 676 N LYS A 46 -7.131 -2.749 5.368 1.00 0.70 N ATOM 677 CA LYS A 46 -7.999 -3.034 6.548 1.00 0.88 C ATOM 678 C LYS A 46 -9.386 -3.490 6.086 1.00 0.71 C ATOM 679 O LYS A 46 -10.278 -3.686 6.888 1.00 0.96 O ATOM 680 CB LYS A 46 -8.134 -1.764 7.387 1.00 1.19 C ATOM 681 CG LYS A 46 -6.973 -1.695 8.382 1.00 2.22 C ATOM 682 CD LYS A 46 -7.057 -0.380 9.159 1.00 2.43 C ATOM 683 CE LYS A 46 -5.930 -0.337 10.194 1.00 3.70 C ATOM 684 NZ LYS A 46 -6.490 -0.219 11.568 1.00 3.43 N ATOM 0 H LYS A 46 -6.871 -1.771 5.240 1.00 0.70 H new ATOM 0 HA LYS A 46 -7.547 -3.828 7.143 1.00 0.88 H new ATOM 0 HB2 LYS A 46 -8.129 -0.885 6.742 1.00 1.19 H new ATOM 0 HB3 LYS A 46 -9.085 -1.764 7.919 1.00 1.19 H new ATOM 0 HG2 LYS A 46 -7.015 -2.541 9.068 1.00 2.22 H new ATOM 0 HG3 LYS A 46 -6.021 -1.760 7.855 1.00 2.22 H new ATOM 0 HD2 LYS A 46 -6.973 0.466 8.477 1.00 2.43 H new ATOM 0 HD3 LYS A 46 -8.025 -0.296 9.653 1.00 2.43 H new ATOM 0 HE2 LYS A 46 -5.324 -1.240 10.118 1.00 3.70 H new ATOM 0 HE3 LYS A 46 -5.272 0.507 9.989 1.00 3.70 H new ATOM 0 HZ1 LYS A 46 -5.713 -0.191 12.258 1.00 3.43 H new ATOM 0 HZ2 LYS A 46 -7.050 0.655 11.641 1.00 3.43 H new ATOM 0 HZ3 LYS A 46 -7.100 -1.038 11.766 1.00 3.43 H new ATOM 698 N HIS A 47 -9.538 -3.650 4.800 1.00 0.43 N ATOM 699 CA HIS A 47 -10.860 -4.093 4.267 1.00 0.54 C ATOM 700 C HIS A 47 -10.866 -5.612 4.065 1.00 0.61 C ATOM 701 O HIS A 47 -11.897 -6.203 3.809 1.00 0.70 O ATOM 702 CB HIS A 47 -11.117 -3.400 2.930 1.00 0.42 C ATOM 703 CG HIS A 47 -12.625 -3.231 2.730 1.00 1.03 C ATOM 704 ND1 HIS A 47 -13.350 -2.435 3.372 1.00 1.44 N ATOM 705 CD2 HIS A 47 -13.477 -3.874 1.851 1.00 1.40 C ATOM 706 CE1 HIS A 47 -14.563 -2.509 2.995 1.00 1.87 C ATOM 707 NE2 HIS A 47 -14.737 -3.403 2.025 1.00 1.89 N ATOM 0 H HIS A 47 -8.812 -3.495 4.100 1.00 0.43 H new ATOM 0 HA HIS A 47 -11.642 -3.829 4.979 1.00 0.54 H new ATOM 0 HB2 HIS A 47 -10.625 -2.428 2.911 1.00 0.42 H new ATOM 0 HB3 HIS A 47 -10.694 -3.988 2.115 1.00 0.42 H new ATOM 0 HD2 HIS A 47 -13.185 -4.631 1.139 1.00 1.40 H new ATOM 0 HE1 HIS A 47 -15.361 -1.914 3.415 1.00 1.87 H new ATOM 0 HE2 HIS A 47 -15.594 -3.666 1.539 1.00 1.89 H new ATOM 715 N LEU A 48 -9.713 -6.211 4.184 1.00 0.80 N ATOM 716 CA LEU A 48 -9.632 -7.690 4.002 1.00 1.05 C ATOM 717 C LEU A 48 -10.091 -8.405 5.276 1.00 1.26 C ATOM 718 O LEU A 48 -9.924 -7.900 6.369 1.00 1.99 O ATOM 719 CB LEU A 48 -8.187 -8.076 3.692 1.00 1.12 C ATOM 720 CG LEU A 48 -7.847 -7.642 2.264 1.00 1.02 C ATOM 721 CD1 LEU A 48 -6.360 -7.289 2.186 1.00 1.12 C ATOM 722 CD2 LEU A 48 -8.142 -8.796 1.304 1.00 1.03 C ATOM 0 H LEU A 48 -8.830 -5.747 4.397 1.00 0.80 H new ATOM 0 HA LEU A 48 -10.281 -7.988 3.179 1.00 1.05 H new ATOM 0 HB2 LEU A 48 -7.510 -7.599 4.401 1.00 1.12 H new ATOM 0 HB3 LEU A 48 -8.054 -9.153 3.799 1.00 1.12 H new ATOM 0 HG LEU A 48 -8.446 -6.773 1.990 1.00 1.02 H new ATOM 0 HD11 LEU A 48 -6.112 -6.979 1.171 1.00 1.12 H new ATOM 0 HD12 LEU A 48 -6.143 -6.475 2.877 1.00 1.12 H new ATOM 0 HD13 LEU A 48 -5.764 -8.161 2.455 1.00 1.12 H new ATOM 0 HD21 LEU A 48 -7.902 -8.492 0.285 1.00 1.03 H new ATOM 0 HD22 LEU A 48 -7.537 -9.660 1.577 1.00 1.03 H new ATOM 0 HD23 LEU A 48 -9.198 -9.059 1.365 1.00 1.03 H new