USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.676 F(o=-1.4,f=-0.68) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -142:sc= -0.257 (180deg=-1.28!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 130:sc= -1.27! USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.869 K(o=-0.87,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.934 1.244 -1.702 1.00 0.71 N ATOM 181 CA SER A 13 5.243 -0.209 -1.841 1.00 0.93 C ATOM 182 C SER A 13 5.051 -0.652 -3.324 1.00 1.03 C ATOM 183 O SER A 13 3.953 -0.564 -3.838 1.00 0.96 O ATOM 184 CB SER A 13 4.274 -0.998 -0.960 1.00 1.23 C ATOM 185 OG SER A 13 4.995 -2.173 -0.618 1.00 1.44 O ATOM 0 HA SER A 13 6.274 -0.395 -1.540 1.00 0.93 H new ATOM 0 HB2 SER A 13 3.991 -0.432 -0.073 1.00 1.23 H new ATOM 0 HB3 SER A 13 3.354 -1.236 -1.494 1.00 1.23 H new ATOM 0 HG SER A 13 4.440 -2.742 -0.045 1.00 1.44 H new ATOM 191 N PRO A 14 6.113 -1.123 -3.998 1.00 1.29 N ATOM 192 CA PRO A 14 5.980 -1.552 -5.399 1.00 1.51 C ATOM 193 C PRO A 14 4.975 -2.703 -5.520 1.00 1.71 C ATOM 194 O PRO A 14 4.666 -3.150 -6.606 1.00 2.17 O ATOM 195 CB PRO A 14 7.379 -2.016 -5.821 1.00 1.76 C ATOM 196 CG PRO A 14 8.324 -1.823 -4.600 1.00 1.70 C ATOM 197 CD PRO A 14 7.478 -1.261 -3.443 1.00 1.45 C ATOM 0 HA PRO A 14 5.612 -0.745 -6.033 1.00 1.51 H new ATOM 0 HB2 PRO A 14 7.359 -3.061 -6.129 1.00 1.76 H new ATOM 0 HB3 PRO A 14 7.733 -1.438 -6.675 1.00 1.76 H new ATOM 0 HG2 PRO A 14 8.781 -2.771 -4.315 1.00 1.70 H new ATOM 0 HG3 PRO A 14 9.136 -1.140 -4.848 1.00 1.70 H new ATOM 0 HD2 PRO A 14 7.489 -1.932 -2.584 1.00 1.45 H new ATOM 0 HD3 PRO A 14 7.864 -0.300 -3.102 1.00 1.45 H new ATOM 205 N ALA A 15 4.486 -3.156 -4.397 1.00 1.57 N ATOM 206 CA ALA A 15 3.498 -4.273 -4.426 1.00 1.74 C ATOM 207 C ALA A 15 2.071 -3.715 -4.423 1.00 1.38 C ATOM 208 O ALA A 15 1.111 -4.459 -4.459 1.00 1.55 O ATOM 209 CB ALA A 15 3.704 -5.154 -3.194 1.00 1.99 C ATOM 0 H ALA A 15 4.725 -2.805 -3.469 1.00 1.57 H new ATOM 0 HA ALA A 15 3.645 -4.861 -5.332 1.00 1.74 H new ATOM 0 HB1 ALA A 15 2.985 -5.973 -3.208 1.00 1.99 H new ATOM 0 HB2 ALA A 15 4.716 -5.559 -3.201 1.00 1.99 H new ATOM 0 HB3 ALA A 15 3.558 -4.559 -2.293 1.00 1.99 H new ATOM 215 N ILE A 16 1.965 -2.415 -4.380 1.00 0.90 N ATOM 216 CA ILE A 16 0.611 -1.789 -4.375 1.00 0.62 C ATOM 217 C ILE A 16 0.109 -1.602 -5.812 1.00 0.82 C ATOM 218 O ILE A 16 -0.944 -1.041 -6.038 1.00 0.92 O ATOM 219 CB ILE A 16 0.694 -0.428 -3.677 1.00 0.59 C ATOM 220 CG1 ILE A 16 -0.690 -0.056 -3.133 1.00 0.58 C ATOM 221 CG2 ILE A 16 1.146 0.632 -4.682 1.00 0.60 C ATOM 222 CD1 ILE A 16 -0.658 1.386 -2.619 1.00 0.53 C ATOM 0 H ILE A 16 2.749 -1.764 -4.348 1.00 0.90 H new ATOM 0 HA ILE A 16 -0.085 -2.437 -3.843 1.00 0.62 H new ATOM 0 HB ILE A 16 1.410 -0.479 -2.857 1.00 0.59 H new ATOM 0 HG12 ILE A 16 -1.441 -0.159 -3.916 1.00 0.58 H new ATOM 0 HG13 ILE A 16 -0.972 -0.735 -2.329 1.00 0.58 H new ATOM 0 HG21 ILE A 16 1.205 1.601 -4.187 1.00 0.60 H new ATOM 0 HG22 ILE A 16 2.127 0.365 -5.076 1.00 0.60 H new ATOM 0 HG23 ILE A 16 0.429 0.686 -5.501 1.00 0.60 H new ATOM 0 HD11 ILE A 16 -1.640 1.656 -2.231 1.00 0.53 H new ATOM 0 HD12 ILE A 16 0.083 1.473 -1.824 1.00 0.53 H new ATOM 0 HD13 ILE A 16 -0.394 2.058 -3.436 1.00 0.53 H new ATOM 234 N ARG A 17 0.877 -2.081 -6.753 1.00 1.31 N ATOM 235 CA ARG A 17 0.461 -1.942 -8.179 1.00 1.59 C ATOM 236 C ARG A 17 -0.304 -3.192 -8.630 1.00 1.36 C ATOM 237 O ARG A 17 -1.470 -3.123 -8.964 1.00 1.21 O ATOM 238 CB ARG A 17 1.706 -1.766 -9.047 1.00 2.13 C ATOM 239 CG ARG A 17 2.575 -0.654 -8.456 1.00 2.72 C ATOM 240 CD ARG A 17 3.541 -0.148 -9.528 1.00 3.35 C ATOM 241 NE ARG A 17 4.828 0.232 -8.879 1.00 4.64 N ATOM 242 CZ ARG A 17 5.873 -0.534 -9.031 1.00 6.11 C ATOM 243 NH1 ARG A 17 5.699 -1.821 -9.156 1.00 6.85 N ATOM 244 NH2 ARG A 17 7.058 0.012 -9.052 1.00 7.04 N ATOM 0 H ARG A 17 1.765 -2.558 -6.599 1.00 1.31 H new ATOM 0 HA ARG A 17 -0.190 -1.074 -8.281 1.00 1.59 H new ATOM 0 HB2 ARG A 17 2.268 -2.699 -9.092 1.00 2.13 H new ATOM 0 HB3 ARG A 17 1.420 -1.517 -10.069 1.00 2.13 H new ATOM 0 HG2 ARG A 17 1.948 0.163 -8.099 1.00 2.72 H new ATOM 0 HG3 ARG A 17 3.131 -1.028 -7.596 1.00 2.72 H new ATOM 0 HD2 ARG A 17 3.711 -0.921 -10.277 1.00 3.35 H new ATOM 0 HD3 ARG A 17 3.113 0.710 -10.046 1.00 3.35 H new ATOM 0 HE ARG A 17 4.891 1.083 -8.321 1.00 4.64 H new ATOM 0 HH11 ARG A 17 4.758 -2.213 -9.134 1.00 6.85 H new ATOM 0 HH12 ARG A 17 6.504 -2.435 -9.276 1.00 6.85 H new ATOM 0 HH21 ARG A 17 7.156 1.022 -8.950 1.00 7.04 H new ATOM 0 HH22 ARG A 17 7.886 -0.571 -9.170 1.00 7.04 H new ATOM 258 N ARG A 18 0.370 -4.309 -8.628 1.00 1.37 N ATOM 259 CA ARG A 18 -0.302 -5.573 -9.050 1.00 1.17 C ATOM 260 C ARG A 18 -1.252 -6.056 -7.949 1.00 0.94 C ATOM 261 O ARG A 18 -1.690 -7.190 -7.956 1.00 0.99 O ATOM 262 CB ARG A 18 0.760 -6.640 -9.314 1.00 1.29 C ATOM 263 CG ARG A 18 1.512 -6.293 -10.601 1.00 1.55 C ATOM 264 CD ARG A 18 2.571 -7.365 -10.868 1.00 2.29 C ATOM 265 NE ARG A 18 3.787 -7.055 -10.064 1.00 2.85 N ATOM 266 CZ ARG A 18 4.685 -7.984 -9.878 1.00 3.74 C ATOM 267 NH1 ARG A 18 4.582 -9.104 -10.541 1.00 3.93 N ATOM 268 NH2 ARG A 18 5.656 -7.762 -9.035 1.00 4.61 N ATOM 0 H ARG A 18 1.348 -4.403 -8.355 1.00 1.37 H new ATOM 0 HA ARG A 18 -0.877 -5.391 -9.958 1.00 1.17 H new ATOM 0 HB2 ARG A 18 1.455 -6.694 -8.476 1.00 1.29 H new ATOM 0 HB3 ARG A 18 0.293 -7.621 -9.405 1.00 1.29 H new ATOM 0 HG2 ARG A 18 0.817 -6.235 -11.438 1.00 1.55 H new ATOM 0 HG3 ARG A 18 1.983 -5.314 -10.509 1.00 1.55 H new ATOM 0 HD2 ARG A 18 2.185 -8.350 -10.603 1.00 2.29 H new ATOM 0 HD3 ARG A 18 2.818 -7.394 -11.929 1.00 2.29 H new ATOM 0 HE ARG A 18 3.916 -6.126 -9.663 1.00 2.85 H new ATOM 0 HH11 ARG A 18 3.809 -9.242 -11.192 1.00 3.93 H new ATOM 0 HH12 ARG A 18 5.275 -9.841 -10.408 1.00 3.93 H new ATOM 0 HH21 ARG A 18 5.704 -6.874 -8.535 1.00 4.61 H new ATOM 0 HH22 ARG A 18 6.367 -8.476 -8.876 1.00 4.61 H new ATOM 282 N LEU A 19 -1.548 -5.183 -7.025 1.00 0.73 N ATOM 283 CA LEU A 19 -2.468 -5.570 -5.914 1.00 0.61 C ATOM 284 C LEU A 19 -3.924 -5.504 -6.386 1.00 0.76 C ATOM 285 O LEU A 19 -4.614 -6.502 -6.425 1.00 1.17 O ATOM 286 CB LEU A 19 -2.265 -4.605 -4.743 1.00 0.59 C ATOM 287 CG LEU A 19 -2.562 -5.333 -3.423 1.00 0.51 C ATOM 288 CD1 LEU A 19 -1.446 -6.342 -3.115 1.00 0.84 C ATOM 289 CD2 LEU A 19 -2.632 -4.306 -2.292 1.00 0.64 C ATOM 0 H LEU A 19 -1.197 -4.226 -6.989 1.00 0.73 H new ATOM 0 HA LEU A 19 -2.247 -6.590 -5.600 1.00 0.61 H new ATOM 0 HB2 LEU A 19 -1.242 -4.229 -4.741 1.00 0.59 H new ATOM 0 HB3 LEU A 19 -2.922 -3.742 -4.851 1.00 0.59 H new ATOM 0 HG LEU A 19 -3.511 -5.863 -3.511 1.00 0.51 H new ATOM 0 HD11 LEU A 19 -1.666 -6.853 -2.177 1.00 0.84 H new ATOM 0 HD12 LEU A 19 -1.384 -7.073 -3.921 1.00 0.84 H new ATOM 0 HD13 LEU A 19 -0.495 -5.817 -3.028 1.00 0.84 H new ATOM 0 HD21 LEU A 19 -2.843 -4.815 -1.351 1.00 0.64 H new ATOM 0 HD22 LEU A 19 -1.679 -3.783 -2.216 1.00 0.64 H new ATOM 0 HD23 LEU A 19 -3.425 -3.588 -2.501 1.00 0.64 H new ATOM 301 N LEU A 20 -4.359 -4.325 -6.738 1.00 0.49 N ATOM 302 CA LEU A 20 -5.768 -4.171 -7.209 1.00 0.69 C ATOM 303 C LEU A 20 -6.053 -5.137 -8.366 1.00 0.82 C ATOM 304 O LEU A 20 -7.179 -5.259 -8.808 1.00 1.34 O ATOM 305 CB LEU A 20 -5.981 -2.734 -7.684 1.00 0.75 C ATOM 306 CG LEU A 20 -6.355 -1.854 -6.488 1.00 0.55 C ATOM 307 CD1 LEU A 20 -5.848 -0.431 -6.732 1.00 0.35 C ATOM 308 CD2 LEU A 20 -7.878 -1.827 -6.338 1.00 1.09 C ATOM 0 H LEU A 20 -3.807 -3.468 -6.721 1.00 0.49 H new ATOM 0 HA LEU A 20 -6.446 -4.398 -6.387 1.00 0.69 H new ATOM 0 HB2 LEU A 20 -5.074 -2.357 -8.157 1.00 0.75 H new ATOM 0 HB3 LEU A 20 -6.770 -2.701 -8.435 1.00 0.75 H new ATOM 0 HG LEU A 20 -5.903 -2.255 -5.581 1.00 0.55 H new ATOM 0 HD11 LEU A 20 -6.112 0.200 -5.883 1.00 0.35 H new ATOM 0 HD12 LEU A 20 -4.765 -0.446 -6.850 1.00 0.35 H new ATOM 0 HD13 LEU A 20 -6.306 -0.032 -7.637 1.00 0.35 H new ATOM 0 HD21 LEU A 20 -8.149 -1.201 -5.487 1.00 1.09 H new ATOM 0 HD22 LEU A 20 -8.326 -1.420 -7.245 1.00 1.09 H new ATOM 0 HD23 LEU A 20 -8.246 -2.840 -6.175 1.00 1.09 H new ATOM 320 N ALA A 21 -5.026 -5.803 -8.830 1.00 0.59 N ATOM 321 CA ALA A 21 -5.216 -6.763 -9.962 1.00 0.67 C ATOM 322 C ALA A 21 -5.186 -8.209 -9.453 1.00 0.57 C ATOM 323 O ALA A 21 -5.677 -9.108 -10.107 1.00 0.62 O ATOM 324 CB ALA A 21 -4.091 -6.561 -10.976 1.00 0.78 C ATOM 0 H ALA A 21 -4.072 -5.726 -8.478 1.00 0.59 H new ATOM 0 HA ALA A 21 -6.184 -6.577 -10.428 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -4.220 -7.256 -11.806 1.00 0.78 H new ATOM 0 HB2 ALA A 21 -4.119 -5.538 -11.352 1.00 0.78 H new ATOM 0 HB3 ALA A 21 -3.130 -6.744 -10.495 1.00 0.78 H new ATOM 330 N GLU A 22 -4.612 -8.403 -8.298 1.00 0.49 N ATOM 331 CA GLU A 22 -4.539 -9.789 -7.742 1.00 0.50 C ATOM 332 C GLU A 22 -5.820 -10.123 -6.965 1.00 0.39 C ATOM 333 O GLU A 22 -6.348 -11.211 -7.081 1.00 0.56 O ATOM 334 CB GLU A 22 -3.333 -9.889 -6.809 1.00 0.66 C ATOM 335 CG GLU A 22 -2.929 -11.358 -6.663 1.00 0.86 C ATOM 336 CD GLU A 22 -2.160 -11.797 -7.911 1.00 2.11 C ATOM 337 OE1 GLU A 22 -1.208 -11.104 -8.232 1.00 2.31 O ATOM 338 OE2 GLU A 22 -2.568 -12.801 -8.473 1.00 3.19 O ATOM 0 H GLU A 22 -4.194 -7.674 -7.719 1.00 0.49 H new ATOM 0 HA GLU A 22 -4.435 -10.499 -8.563 1.00 0.50 H new ATOM 0 HB2 GLU A 22 -2.501 -9.309 -7.208 1.00 0.66 H new ATOM 0 HB3 GLU A 22 -3.577 -9.468 -5.834 1.00 0.66 H new ATOM 0 HG2 GLU A 22 -2.311 -11.491 -5.775 1.00 0.86 H new ATOM 0 HG3 GLU A 22 -3.815 -11.979 -6.530 1.00 0.86 H new ATOM 345 N HIS A 23 -6.290 -9.179 -6.191 1.00 0.25 N ATOM 346 CA HIS A 23 -7.537 -9.429 -5.399 1.00 0.19 C ATOM 347 C HIS A 23 -8.743 -8.789 -6.096 1.00 0.30 C ATOM 348 O HIS A 23 -9.861 -9.239 -5.944 1.00 0.43 O ATOM 349 CB HIS A 23 -7.376 -8.824 -4.004 1.00 0.22 C ATOM 350 CG HIS A 23 -5.980 -9.146 -3.469 1.00 0.30 C ATOM 351 ND1 HIS A 23 -4.772 -8.532 -3.732 1.00 0.41 N flip ATOM 352 CD2 HIS A 23 -5.713 -10.072 -2.666 1.00 1.09 C flip ATOM 353 CE1 HIS A 23 -3.791 -9.155 -3.033 1.00 0.24 C flip ATOM 354 NE2 HIS A 23 -4.472 -10.104 -2.395 1.00 0.85 N flip ATOM 0 H HIS A 23 -5.872 -8.256 -6.072 1.00 0.25 H new ATOM 0 HA HIS A 23 -7.702 -10.504 -5.321 1.00 0.19 H new ATOM 0 HB2 HIS A 23 -7.522 -7.745 -4.045 1.00 0.22 H new ATOM 0 HB3 HIS A 23 -8.136 -9.223 -3.332 1.00 0.22 H new ATOM 0 HD2 HIS A 23 -6.444 -10.754 -2.258 1.00 1.09 H new ATOM 0 HE1 HIS A 23 -2.734 -8.938 -3.002 1.00 0.24 H new ATOM 0 HE2 HIS A 23 -4.046 -10.780 -1.761 1.00 0.85 H new ATOM 362 N ASN A 24 -8.488 -7.752 -6.845 1.00 0.59 N ATOM 363 CA ASN A 24 -9.607 -7.070 -7.562 1.00 0.82 C ATOM 364 C ASN A 24 -10.612 -6.492 -6.555 1.00 0.71 C ATOM 365 O ASN A 24 -11.640 -7.082 -6.290 1.00 0.60 O ATOM 366 CB ASN A 24 -10.307 -8.081 -8.474 1.00 0.97 C ATOM 367 CG ASN A 24 -11.023 -7.333 -9.599 1.00 2.01 C ATOM 368 OD1 ASN A 24 -11.916 -6.543 -9.364 1.00 3.07 O ATOM 369 ND2 ASN A 24 -10.663 -7.551 -10.833 1.00 2.13 N ATOM 0 H ASN A 24 -7.563 -7.349 -6.992 1.00 0.59 H new ATOM 0 HA ASN A 24 -9.206 -6.251 -8.159 1.00 0.82 H new ATOM 0 HB2 ASN A 24 -9.579 -8.778 -8.890 1.00 0.97 H new ATOM 0 HB3 ASN A 24 -11.022 -8.671 -7.901 1.00 0.97 H new ATOM 0 HD21 ASN A 24 -11.130 -7.060 -11.595 1.00 2.13 H new ATOM 0 HD22 ASN A 24 -9.914 -8.213 -11.036 1.00 2.13 H new ATOM 376 N LEU A 25 -10.283 -5.342 -6.018 1.00 0.77 N ATOM 377 CA LEU A 25 -11.197 -4.692 -5.024 1.00 0.71 C ATOM 378 C LEU A 25 -11.789 -3.408 -5.615 1.00 0.63 C ATOM 379 O LEU A 25 -11.098 -2.640 -6.254 1.00 0.74 O ATOM 380 CB LEU A 25 -10.401 -4.349 -3.763 1.00 0.87 C ATOM 381 CG LEU A 25 -9.868 -5.642 -3.126 1.00 1.26 C ATOM 382 CD1 LEU A 25 -8.983 -5.284 -1.930 1.00 1.48 C ATOM 383 CD2 LEU A 25 -11.040 -6.506 -2.640 1.00 1.18 C ATOM 0 H LEU A 25 -9.427 -4.827 -6.223 1.00 0.77 H new ATOM 0 HA LEU A 25 -12.008 -5.377 -4.779 1.00 0.71 H new ATOM 0 HB2 LEU A 25 -9.573 -3.685 -4.012 1.00 0.87 H new ATOM 0 HB3 LEU A 25 -11.034 -3.816 -3.054 1.00 0.87 H new ATOM 0 HG LEU A 25 -9.292 -6.197 -3.866 1.00 1.26 H new ATOM 0 HD11 LEU A 25 -8.602 -6.197 -1.473 1.00 1.48 H new ATOM 0 HD12 LEU A 25 -8.148 -4.670 -2.266 1.00 1.48 H new ATOM 0 HD13 LEU A 25 -9.569 -4.729 -1.197 1.00 1.48 H new ATOM 0 HD21 LEU A 25 -10.655 -7.421 -2.190 1.00 1.18 H new ATOM 0 HD22 LEU A 25 -11.618 -5.952 -1.900 1.00 1.18 H new ATOM 0 HD23 LEU A 25 -11.680 -6.759 -3.485 1.00 1.18 H new ATOM 395 N ASP A 26 -13.058 -3.204 -5.386 1.00 0.64 N ATOM 396 CA ASP A 26 -13.713 -1.976 -5.925 1.00 0.79 C ATOM 397 C ASP A 26 -13.755 -0.883 -4.852 1.00 1.03 C ATOM 398 O ASP A 26 -14.704 -0.786 -4.099 1.00 1.20 O ATOM 399 CB ASP A 26 -15.138 -2.320 -6.359 1.00 0.76 C ATOM 400 CG ASP A 26 -15.088 -3.327 -7.508 1.00 0.82 C ATOM 401 OD1 ASP A 26 -14.593 -2.934 -8.552 1.00 0.97 O ATOM 402 OD2 ASP A 26 -15.546 -4.435 -7.278 1.00 1.86 O ATOM 0 H ASP A 26 -13.665 -3.827 -4.854 1.00 0.64 H new ATOM 0 HA ASP A 26 -13.142 -1.609 -6.778 1.00 0.79 H new ATOM 0 HB2 ASP A 26 -15.695 -2.736 -5.520 1.00 0.76 H new ATOM 0 HB3 ASP A 26 -15.662 -1.418 -6.674 1.00 0.76 H new ATOM 407 N ALA A 27 -12.725 -0.084 -4.805 1.00 1.15 N ATOM 408 CA ALA A 27 -12.691 1.008 -3.789 1.00 1.38 C ATOM 409 C ALA A 27 -14.017 1.775 -3.794 1.00 1.41 C ATOM 410 O ALA A 27 -14.318 2.505 -2.871 1.00 1.57 O ATOM 411 CB ALA A 27 -11.546 1.964 -4.120 1.00 1.56 C ATOM 0 H ALA A 27 -11.912 -0.138 -5.419 1.00 1.15 H new ATOM 0 HA ALA A 27 -12.538 0.575 -2.800 1.00 1.38 H new ATOM 0 HB1 ALA A 27 -11.515 2.765 -3.381 1.00 1.56 H new ATOM 0 HB2 ALA A 27 -10.602 1.420 -4.105 1.00 1.56 H new ATOM 0 HB3 ALA A 27 -11.703 2.390 -5.111 1.00 1.56 H new ATOM 417 N SER A 28 -14.782 1.593 -4.836 1.00 1.29 N ATOM 418 CA SER A 28 -16.091 2.305 -4.916 1.00 1.37 C ATOM 419 C SER A 28 -16.833 2.182 -3.583 1.00 1.36 C ATOM 420 O SER A 28 -17.567 3.069 -3.193 1.00 1.41 O ATOM 421 CB SER A 28 -16.932 1.683 -6.030 1.00 1.45 C ATOM 422 OG SER A 28 -16.516 2.369 -7.201 1.00 0.71 O ATOM 0 H SER A 28 -14.561 0.989 -5.628 1.00 1.29 H new ATOM 0 HA SER A 28 -15.918 3.360 -5.130 1.00 1.37 H new ATOM 0 HB2 SER A 28 -16.755 0.611 -6.112 1.00 1.45 H new ATOM 0 HB3 SER A 28 -17.998 1.817 -5.847 1.00 1.45 H new ATOM 0 HG SER A 28 -17.011 2.026 -7.974 1.00 0.71 H new ATOM 428 N ALA A 29 -16.624 1.082 -2.913 1.00 1.33 N ATOM 429 CA ALA A 29 -17.303 0.883 -1.600 1.00 1.33 C ATOM 430 C ALA A 29 -16.452 1.480 -0.476 1.00 1.27 C ATOM 431 O ALA A 29 -16.968 1.951 0.516 1.00 1.28 O ATOM 432 CB ALA A 29 -17.496 -0.613 -1.358 1.00 1.37 C ATOM 0 H ALA A 29 -16.018 0.318 -3.214 1.00 1.33 H new ATOM 0 HA ALA A 29 -18.272 1.382 -1.613 1.00 1.33 H new ATOM 0 HB1 ALA A 29 -17.992 -0.766 -0.399 1.00 1.37 H new ATOM 0 HB2 ALA A 29 -18.109 -1.034 -2.155 1.00 1.37 H new ATOM 0 HB3 ALA A 29 -16.525 -1.108 -1.347 1.00 1.37 H new ATOM 438 N ILE A 30 -15.159 1.444 -0.659 1.00 1.23 N ATOM 439 CA ILE A 30 -14.253 2.009 0.386 1.00 1.18 C ATOM 440 C ILE A 30 -14.138 3.528 0.211 1.00 1.11 C ATOM 441 O ILE A 30 -14.524 4.069 -0.807 1.00 1.54 O ATOM 442 CB ILE A 30 -12.860 1.376 0.237 1.00 1.17 C ATOM 443 CG1 ILE A 30 -12.983 -0.164 0.241 1.00 1.30 C ATOM 444 CG2 ILE A 30 -11.949 1.839 1.393 1.00 1.14 C ATOM 445 CD1 ILE A 30 -13.741 -0.636 1.491 1.00 1.42 C ATOM 0 H ILE A 30 -14.693 1.052 -1.478 1.00 1.23 H new ATOM 0 HA ILE A 30 -14.659 1.791 1.374 1.00 1.18 H new ATOM 0 HB ILE A 30 -12.420 1.693 -0.708 1.00 1.17 H new ATOM 0 HG12 ILE A 30 -13.505 -0.496 -0.656 1.00 1.30 H new ATOM 0 HG13 ILE A 30 -11.991 -0.615 0.217 1.00 1.30 H new ATOM 0 HG21 ILE A 30 -10.963 1.387 1.283 1.00 1.14 H new ATOM 0 HG22 ILE A 30 -11.855 2.925 1.370 1.00 1.14 H new ATOM 0 HG23 ILE A 30 -12.384 1.532 2.344 1.00 1.14 H new ATOM 0 HD11 ILE A 30 -13.820 -1.723 1.480 1.00 1.42 H new ATOM 0 HD12 ILE A 30 -13.202 -0.320 2.384 1.00 1.42 H new ATOM 0 HD13 ILE A 30 -14.740 -0.200 1.497 1.00 1.42 H new ATOM 457 N LYS A 31 -13.611 4.180 1.211 1.00 0.65 N ATOM 458 CA LYS A 31 -13.454 5.661 1.124 1.00 0.55 C ATOM 459 C LYS A 31 -12.130 6.081 1.778 1.00 0.97 C ATOM 460 O LYS A 31 -11.733 5.537 2.788 1.00 1.31 O ATOM 461 CB LYS A 31 -14.674 6.342 1.805 1.00 1.02 C ATOM 462 CG LYS A 31 -14.358 6.808 3.249 1.00 1.52 C ATOM 463 CD LYS A 31 -13.986 5.604 4.128 1.00 1.89 C ATOM 464 CE LYS A 31 -15.134 5.322 5.099 1.00 2.34 C ATOM 465 NZ LYS A 31 -15.410 6.518 5.944 1.00 2.87 N ATOM 0 H LYS A 31 -13.284 3.756 2.079 1.00 0.65 H new ATOM 0 HA LYS A 31 -13.423 5.979 0.082 1.00 0.55 H new ATOM 0 HB2 LYS A 31 -14.988 7.199 1.210 1.00 1.02 H new ATOM 0 HB3 LYS A 31 -15.512 5.645 1.826 1.00 1.02 H new ATOM 0 HG2 LYS A 31 -13.537 7.525 3.236 1.00 1.52 H new ATOM 0 HG3 LYS A 31 -15.222 7.321 3.670 1.00 1.52 H new ATOM 0 HD2 LYS A 31 -13.795 4.729 3.507 1.00 1.89 H new ATOM 0 HD3 LYS A 31 -13.069 5.810 4.679 1.00 1.89 H new ATOM 0 HE2 LYS A 31 -16.030 5.049 4.542 1.00 2.34 H new ATOM 0 HE3 LYS A 31 -14.881 4.472 5.733 1.00 2.34 H new ATOM 0 HZ1 LYS A 31 -15.644 6.214 6.911 1.00 2.87 H new ATOM 0 HZ2 LYS A 31 -14.568 7.128 5.967 1.00 2.87 H new ATOM 0 HZ3 LYS A 31 -16.211 7.048 5.545 1.00 2.87 H new ATOM 479 N GLY A 32 -11.474 7.035 1.177 1.00 1.02 N ATOM 480 CA GLY A 32 -10.174 7.497 1.743 1.00 1.48 C ATOM 481 C GLY A 32 -10.376 8.734 2.619 1.00 1.68 C ATOM 482 O GLY A 32 -11.460 9.279 2.689 1.00 2.34 O ATOM 0 H GLY A 32 -11.777 7.511 0.327 1.00 1.02 H new ATOM 0 HA2 GLY A 32 -9.723 6.698 2.332 1.00 1.48 H new ATOM 0 HA3 GLY A 32 -9.481 7.727 0.934 1.00 1.48 H new ATOM 486 N THR A 33 -9.321 9.150 3.270 1.00 1.38 N ATOM 487 CA THR A 33 -9.420 10.352 4.152 1.00 1.50 C ATOM 488 C THR A 33 -8.177 11.232 3.982 1.00 1.64 C ATOM 489 O THR A 33 -7.998 12.203 4.690 1.00 2.07 O ATOM 490 CB THR A 33 -9.530 9.896 5.609 1.00 1.50 C ATOM 491 OG1 THR A 33 -8.430 9.010 5.797 1.00 1.55 O ATOM 492 CG2 THR A 33 -10.777 9.045 5.838 1.00 1.48 C ATOM 0 H THR A 33 -8.400 8.713 3.230 1.00 1.38 H new ATOM 0 HA THR A 33 -10.302 10.930 3.877 1.00 1.50 H new ATOM 0 HB THR A 33 -9.557 10.763 6.269 1.00 1.50 H new ATOM 0 HG1 THR A 33 -8.433 8.675 6.718 1.00 1.55 H new ATOM 0 HG21 THR A 33 -10.822 8.739 6.883 1.00 1.48 H new ATOM 0 HG22 THR A 33 -11.665 9.627 5.592 1.00 1.48 H new ATOM 0 HG23 THR A 33 -10.735 8.160 5.203 1.00 1.48 H new ATOM 500 N GLY A 34 -7.343 10.869 3.045 1.00 1.35 N ATOM 501 CA GLY A 34 -6.108 11.669 2.814 1.00 1.61 C ATOM 502 C GLY A 34 -6.460 13.144 2.596 1.00 1.78 C ATOM 503 O GLY A 34 -7.592 13.547 2.779 1.00 1.76 O ATOM 0 H GLY A 34 -7.462 10.060 2.435 1.00 1.35 H new ATOM 0 HA2 GLY A 34 -5.438 11.571 3.668 1.00 1.61 H new ATOM 0 HA3 GLY A 34 -5.575 11.284 1.945 1.00 1.61 H new ATOM 507 N VAL A 35 -5.482 13.916 2.209 1.00 2.04 N ATOM 508 CA VAL A 35 -5.745 15.367 1.974 1.00 2.34 C ATOM 509 C VAL A 35 -6.561 15.554 0.691 1.00 2.23 C ATOM 510 O VAL A 35 -6.018 15.576 -0.396 1.00 2.16 O ATOM 511 CB VAL A 35 -4.411 16.101 1.841 1.00 2.64 C ATOM 512 CG1 VAL A 35 -4.643 17.603 2.024 1.00 2.90 C ATOM 513 CG2 VAL A 35 -3.452 15.603 2.925 1.00 2.53 C ATOM 0 H VAL A 35 -4.522 13.611 2.046 1.00 2.04 H new ATOM 0 HA VAL A 35 -6.310 15.771 2.814 1.00 2.34 H new ATOM 0 HB VAL A 35 -3.983 15.912 0.857 1.00 2.64 H new ATOM 0 HG11 VAL A 35 -3.694 18.132 1.930 1.00 2.90 H new ATOM 0 HG12 VAL A 35 -5.335 17.960 1.261 1.00 2.90 H new ATOM 0 HG13 VAL A 35 -5.065 17.788 3.012 1.00 2.90 H new ATOM 0 HG21 VAL A 35 -2.499 16.124 2.834 1.00 2.53 H new ATOM 0 HG22 VAL A 35 -3.881 15.799 3.908 1.00 2.53 H new ATOM 0 HG23 VAL A 35 -3.293 14.531 2.806 1.00 2.53 H new ATOM 523 N GLY A 36 -7.851 15.684 0.846 1.00 2.53 N ATOM 524 CA GLY A 36 -8.718 15.870 -0.352 1.00 2.52 C ATOM 525 C GLY A 36 -9.311 14.529 -0.792 1.00 2.04 C ATOM 526 O GLY A 36 -9.448 14.265 -1.970 1.00 1.61 O ATOM 0 H GLY A 36 -8.338 15.670 1.742 1.00 2.53 H new ATOM 0 HA2 GLY A 36 -9.520 16.572 -0.124 1.00 2.52 H new ATOM 0 HA3 GLY A 36 -8.137 16.303 -1.166 1.00 2.52 H new ATOM 530 N GLY A 37 -9.650 13.710 0.165 1.00 2.30 N ATOM 531 CA GLY A 37 -10.235 12.384 -0.178 1.00 1.97 C ATOM 532 C GLY A 37 -9.253 11.574 -1.029 1.00 1.74 C ATOM 533 O GLY A 37 -9.606 11.068 -2.075 1.00 1.57 O ATOM 0 H GLY A 37 -9.548 13.899 1.162 1.00 2.30 H new ATOM 0 HA2 GLY A 37 -10.473 11.837 0.734 1.00 1.97 H new ATOM 0 HA3 GLY A 37 -11.170 12.521 -0.721 1.00 1.97 H new ATOM 537 N ARG A 38 -8.040 11.470 -0.560 1.00 1.79 N ATOM 538 CA ARG A 38 -7.019 10.698 -1.329 1.00 1.65 C ATOM 539 C ARG A 38 -6.906 9.272 -0.779 1.00 1.39 C ATOM 540 O ARG A 38 -6.524 9.070 0.356 1.00 1.12 O ATOM 541 CB ARG A 38 -5.666 11.398 -1.204 1.00 1.91 C ATOM 542 CG ARG A 38 -5.305 12.036 -2.545 1.00 1.89 C ATOM 543 CD ARG A 38 -4.054 12.899 -2.370 1.00 2.12 C ATOM 544 NE ARG A 38 -2.899 12.018 -2.038 1.00 1.46 N ATOM 545 CZ ARG A 38 -1.763 12.554 -1.685 1.00 2.12 C ATOM 546 NH1 ARG A 38 -1.618 13.847 -1.789 1.00 2.94 N ATOM 547 NH2 ARG A 38 -0.812 11.780 -1.239 1.00 2.55 N ATOM 0 H ARG A 38 -7.712 11.881 0.314 1.00 1.79 H new ATOM 0 HA ARG A 38 -7.320 10.649 -2.375 1.00 1.65 H new ATOM 0 HB2 ARG A 38 -5.707 12.159 -0.425 1.00 1.91 H new ATOM 0 HB3 ARG A 38 -4.898 10.682 -0.910 1.00 1.91 H new ATOM 0 HG2 ARG A 38 -5.127 11.263 -3.293 1.00 1.89 H new ATOM 0 HG3 ARG A 38 -6.134 12.645 -2.907 1.00 1.89 H new ATOM 0 HD2 ARG A 38 -3.851 13.457 -3.284 1.00 2.12 H new ATOM 0 HD3 ARG A 38 -4.209 13.631 -1.577 1.00 2.12 H new ATOM 0 HE ARG A 38 -2.996 11.004 -2.086 1.00 1.46 H new ATOM 0 HH11 ARG A 38 -2.385 14.420 -2.141 1.00 2.94 H new ATOM 0 HH12 ARG A 38 -0.738 14.285 -1.518 1.00 2.94 H new ATOM 0 HH21 ARG A 38 -0.963 10.774 -1.171 1.00 2.55 H new ATOM 0 HH22 ARG A 38 0.083 12.181 -0.958 1.00 2.55 H new ATOM 561 N LEU A 39 -7.245 8.314 -1.599 1.00 1.55 N ATOM 562 CA LEU A 39 -7.161 6.897 -1.140 1.00 1.32 C ATOM 563 C LEU A 39 -5.696 6.457 -1.054 1.00 1.15 C ATOM 564 O LEU A 39 -4.860 6.929 -1.800 1.00 1.59 O ATOM 565 CB LEU A 39 -7.904 6.004 -2.136 1.00 1.49 C ATOM 566 CG LEU A 39 -8.212 4.659 -1.474 1.00 1.62 C ATOM 567 CD1 LEU A 39 -9.585 4.730 -0.803 1.00 1.80 C ATOM 568 CD2 LEU A 39 -8.232 3.565 -2.544 1.00 1.28 C ATOM 0 H LEU A 39 -7.573 8.448 -2.556 1.00 1.55 H new ATOM 0 HA LEU A 39 -7.614 6.811 -0.153 1.00 1.32 H new ATOM 0 HB2 LEU A 39 -8.828 6.486 -2.455 1.00 1.49 H new ATOM 0 HB3 LEU A 39 -7.298 5.853 -3.029 1.00 1.49 H new ATOM 0 HG LEU A 39 -7.449 4.433 -0.729 1.00 1.62 H new ATOM 0 HD11 LEU A 39 -9.809 3.774 -0.330 1.00 1.80 H new ATOM 0 HD12 LEU A 39 -9.581 5.516 -0.048 1.00 1.80 H new ATOM 0 HD13 LEU A 39 -10.345 4.951 -1.552 1.00 1.80 H new ATOM 0 HD21 LEU A 39 -8.451 2.604 -2.078 1.00 1.28 H new ATOM 0 HD22 LEU A 39 -9.000 3.793 -3.283 1.00 1.28 H new ATOM 0 HD23 LEU A 39 -7.259 3.517 -3.034 1.00 1.28 H new ATOM 580 N THR A 40 -5.418 5.565 -0.142 1.00 0.65 N ATOM 581 CA THR A 40 -4.014 5.078 0.012 1.00 0.69 C ATOM 582 C THR A 40 -4.005 3.567 0.264 1.00 0.62 C ATOM 583 O THR A 40 -4.857 2.851 -0.222 1.00 0.60 O ATOM 584 CB THR A 40 -3.362 5.799 1.195 1.00 0.66 C ATOM 585 OG1 THR A 40 -3.759 5.051 2.340 1.00 0.56 O ATOM 586 CG2 THR A 40 -3.954 7.193 1.399 1.00 0.60 C ATOM 0 H THR A 40 -6.096 5.154 0.500 1.00 0.65 H new ATOM 0 HA THR A 40 -3.457 5.286 -0.902 1.00 0.69 H new ATOM 0 HB THR A 40 -2.287 5.882 1.033 1.00 0.66 H new ATOM 0 HG1 THR A 40 -2.971 4.841 2.883 1.00 0.56 H new ATOM 0 HG21 THR A 40 -3.467 7.675 2.247 1.00 0.60 H new ATOM 0 HG22 THR A 40 -3.795 7.791 0.502 1.00 0.60 H new ATOM 0 HG23 THR A 40 -5.023 7.109 1.594 1.00 0.60 H new ATOM 594 N ARG A 41 -3.042 3.116 1.021 1.00 0.60 N ATOM 595 CA ARG A 41 -2.961 1.654 1.313 1.00 0.55 C ATOM 596 C ARG A 41 -3.615 1.345 2.664 1.00 0.50 C ATOM 597 O ARG A 41 -4.428 0.449 2.773 1.00 0.82 O ATOM 598 CB ARG A 41 -1.492 1.233 1.348 1.00 0.61 C ATOM 599 CG ARG A 41 -1.409 -0.292 1.437 1.00 0.53 C ATOM 600 CD ARG A 41 0.062 -0.714 1.460 1.00 0.82 C ATOM 601 NE ARG A 41 0.760 0.023 2.551 1.00 1.98 N ATOM 602 CZ ARG A 41 0.488 -0.266 3.795 1.00 2.29 C ATOM 603 NH1 ARG A 41 0.891 -1.409 4.278 1.00 1.70 N ATOM 604 NH2 ARG A 41 -0.176 0.597 4.512 1.00 3.68 N ATOM 0 H ARG A 41 -2.314 3.689 1.447 1.00 0.60 H new ATOM 0 HA ARG A 41 -3.488 1.103 0.534 1.00 0.55 H new ATOM 0 HB2 ARG A 41 -0.979 1.586 0.454 1.00 0.61 H new ATOM 0 HB3 ARG A 41 -0.991 1.687 2.203 1.00 0.61 H new ATOM 0 HG2 ARG A 41 -1.915 -0.644 2.336 1.00 0.53 H new ATOM 0 HG3 ARG A 41 -1.917 -0.746 0.586 1.00 0.53 H new ATOM 0 HD2 ARG A 41 0.143 -1.789 1.620 1.00 0.82 H new ATOM 0 HD3 ARG A 41 0.531 -0.498 0.500 1.00 0.82 H new ATOM 0 HE ARG A 41 1.444 0.746 2.328 1.00 1.98 H new ATOM 0 HH11 ARG A 41 1.409 -2.059 3.686 1.00 1.70 H new ATOM 0 HH12 ARG A 41 0.688 -1.653 5.247 1.00 1.70 H new ATOM 0 HH21 ARG A 41 -0.474 1.481 4.099 1.00 3.68 H new ATOM 0 HH22 ARG A 41 -0.397 0.388 5.486 1.00 3.68 H new ATOM 618 N GLU A 42 -3.245 2.096 3.665 1.00 0.33 N ATOM 619 CA GLU A 42 -3.825 1.865 5.009 1.00 0.34 C ATOM 620 C GLU A 42 -5.357 1.878 4.941 1.00 0.30 C ATOM 621 O GLU A 42 -6.025 1.555 5.902 1.00 0.31 O ATOM 622 CB GLU A 42 -3.342 2.973 5.933 1.00 0.37 C ATOM 623 CG GLU A 42 -3.971 4.299 5.501 1.00 2.31 C ATOM 624 CD GLU A 42 -5.167 4.609 6.401 1.00 3.23 C ATOM 625 OE1 GLU A 42 -4.916 4.849 7.570 1.00 2.98 O ATOM 626 OE2 GLU A 42 -6.266 4.591 5.869 1.00 4.55 O ATOM 0 H GLU A 42 -2.568 2.856 3.606 1.00 0.33 H new ATOM 0 HA GLU A 42 -3.509 0.892 5.384 1.00 0.34 H new ATOM 0 HB2 GLU A 42 -3.613 2.747 6.964 1.00 0.37 H new ATOM 0 HB3 GLU A 42 -2.255 3.044 5.898 1.00 0.37 H new ATOM 0 HG2 GLU A 42 -3.236 5.101 5.565 1.00 2.31 H new ATOM 0 HG3 GLU A 42 -4.290 4.241 4.460 1.00 2.31 H new ATOM 633 N ASP A 43 -5.879 2.253 3.805 1.00 0.44 N ATOM 634 CA ASP A 43 -7.364 2.293 3.660 1.00 0.44 C ATOM 635 C ASP A 43 -7.870 0.991 3.029 1.00 0.44 C ATOM 636 O ASP A 43 -8.740 0.335 3.566 1.00 0.42 O ATOM 637 CB ASP A 43 -7.747 3.473 2.770 1.00 0.48 C ATOM 638 CG ASP A 43 -7.951 4.717 3.638 1.00 0.53 C ATOM 639 OD1 ASP A 43 -8.732 4.604 4.569 1.00 1.22 O ATOM 640 OD2 ASP A 43 -7.316 5.709 3.322 1.00 0.95 O ATOM 0 H ASP A 43 -5.349 2.531 2.979 1.00 0.44 H new ATOM 0 HA ASP A 43 -7.818 2.406 4.644 1.00 0.44 H new ATOM 0 HB2 ASP A 43 -6.966 3.655 2.032 1.00 0.48 H new ATOM 0 HB3 ASP A 43 -8.660 3.246 2.219 1.00 0.48 H new ATOM 645 N VAL A 44 -7.312 0.647 1.901 1.00 0.65 N ATOM 646 CA VAL A 44 -7.747 -0.608 1.219 1.00 0.70 C ATOM 647 C VAL A 44 -7.272 -1.832 2.010 1.00 0.72 C ATOM 648 O VAL A 44 -7.993 -2.800 2.152 1.00 0.66 O ATOM 649 CB VAL A 44 -7.143 -0.644 -0.184 1.00 0.87 C ATOM 650 CG1 VAL A 44 -7.431 -2.005 -0.822 1.00 0.71 C ATOM 651 CG2 VAL A 44 -7.779 0.456 -1.035 1.00 0.94 C ATOM 0 H VAL A 44 -6.580 1.174 1.424 1.00 0.65 H new ATOM 0 HA VAL A 44 -8.835 -0.628 1.159 1.00 0.70 H new ATOM 0 HB VAL A 44 -6.066 -0.486 -0.125 1.00 0.87 H new ATOM 0 HG11 VAL A 44 -7.002 -2.035 -1.824 1.00 0.71 H new ATOM 0 HG12 VAL A 44 -6.988 -2.793 -0.213 1.00 0.71 H new ATOM 0 HG13 VAL A 44 -8.509 -2.157 -0.884 1.00 0.71 H new ATOM 0 HG21 VAL A 44 -7.351 0.434 -2.037 1.00 0.94 H new ATOM 0 HG22 VAL A 44 -8.855 0.292 -1.096 1.00 0.94 H new ATOM 0 HG23 VAL A 44 -7.585 1.427 -0.579 1.00 0.94 H new ATOM 661 N GLU A 45 -6.067 -1.763 2.506 1.00 0.94 N ATOM 662 CA GLU A 45 -5.525 -2.914 3.288 1.00 1.08 C ATOM 663 C GLU A 45 -6.577 -3.430 4.277 1.00 1.03 C ATOM 664 O GLU A 45 -6.705 -4.621 4.484 1.00 1.09 O ATOM 665 CB GLU A 45 -4.285 -2.457 4.055 1.00 1.15 C ATOM 666 CG GLU A 45 -3.360 -3.655 4.273 1.00 1.56 C ATOM 667 CD GLU A 45 -4.127 -4.765 4.995 1.00 1.85 C ATOM 668 OE1 GLU A 45 -4.497 -4.517 6.130 1.00 1.39 O ATOM 669 OE2 GLU A 45 -4.303 -5.797 4.368 1.00 3.38 O ATOM 0 H GLU A 45 -5.437 -0.967 2.406 1.00 0.94 H new ATOM 0 HA GLU A 45 -5.264 -3.720 2.603 1.00 1.08 H new ATOM 0 HB2 GLU A 45 -3.765 -1.677 3.498 1.00 1.15 H new ATOM 0 HB3 GLU A 45 -4.574 -2.026 5.014 1.00 1.15 H new ATOM 0 HG2 GLU A 45 -2.987 -4.019 3.316 1.00 1.56 H new ATOM 0 HG3 GLU A 45 -2.492 -3.356 4.861 1.00 1.56 H new ATOM 676 N LYS A 46 -7.305 -2.523 4.869 1.00 0.92 N ATOM 677 CA LYS A 46 -8.348 -2.947 5.849 1.00 0.88 C ATOM 678 C LYS A 46 -9.613 -3.404 5.112 1.00 0.82 C ATOM 679 O LYS A 46 -10.713 -3.037 5.476 1.00 1.12 O ATOM 680 CB LYS A 46 -8.686 -1.768 6.760 1.00 0.77 C ATOM 681 CG LYS A 46 -7.495 -1.490 7.682 1.00 1.74 C ATOM 682 CD LYS A 46 -7.834 -1.953 9.102 1.00 2.05 C ATOM 683 CE LYS A 46 -8.821 -0.966 9.733 1.00 0.89 C ATOM 684 NZ LYS A 46 -8.130 -0.111 10.740 1.00 1.62 N ATOM 0 H LYS A 46 -7.225 -1.517 4.720 1.00 0.92 H new ATOM 0 HA LYS A 46 -7.967 -3.778 6.442 1.00 0.88 H new ATOM 0 HB2 LYS A 46 -8.914 -0.885 6.163 1.00 0.77 H new ATOM 0 HB3 LYS A 46 -9.575 -1.992 7.350 1.00 0.77 H new ATOM 0 HG2 LYS A 46 -6.610 -2.012 7.319 1.00 1.74 H new ATOM 0 HG3 LYS A 46 -7.260 -0.426 7.681 1.00 1.74 H new ATOM 0 HD2 LYS A 46 -8.267 -2.953 9.077 1.00 2.05 H new ATOM 0 HD3 LYS A 46 -6.927 -2.013 9.704 1.00 2.05 H new ATOM 0 HE2 LYS A 46 -9.264 -0.340 8.958 1.00 0.89 H new ATOM 0 HE3 LYS A 46 -9.637 -1.511 10.208 1.00 0.89 H new ATOM 0 HZ1 LYS A 46 -8.812 0.553 11.159 1.00 1.62 H new ATOM 0 HZ2 LYS A 46 -7.728 -0.712 11.488 1.00 1.62 H new ATOM 0 HZ3 LYS A 46 -7.367 0.423 10.277 1.00 1.62 H new ATOM 698 N HIS A 47 -9.428 -4.199 4.093 1.00 0.81 N ATOM 699 CA HIS A 47 -10.609 -4.690 3.324 1.00 0.69 C ATOM 700 C HIS A 47 -10.305 -6.057 2.702 1.00 0.93 C ATOM 701 O HIS A 47 -11.012 -6.513 1.826 1.00 1.66 O ATOM 702 CB HIS A 47 -10.937 -3.690 2.219 1.00 0.40 C ATOM 703 CG HIS A 47 -12.294 -4.041 1.605 1.00 0.41 C ATOM 704 ND1 HIS A 47 -13.366 -4.149 2.247 1.00 0.74 N ATOM 705 CD2 HIS A 47 -12.628 -4.304 0.290 1.00 0.74 C ATOM 706 CE1 HIS A 47 -14.334 -4.450 1.481 1.00 0.68 C ATOM 707 NE2 HIS A 47 -13.956 -4.570 0.211 1.00 0.52 N ATOM 0 H HIS A 47 -8.521 -4.527 3.762 1.00 0.81 H new ATOM 0 HA HIS A 47 -11.459 -4.791 3.999 1.00 0.69 H new ATOM 0 HB2 HIS A 47 -10.959 -2.678 2.623 1.00 0.40 H new ATOM 0 HB3 HIS A 47 -10.162 -3.710 1.453 1.00 0.40 H new ATOM 0 HD2 HIS A 47 -11.941 -4.299 -0.543 1.00 0.74 H new ATOM 0 HE1 HIS A 47 -15.349 -4.592 1.822 1.00 0.68 H new ATOM 0 HE2 HIS A 47 -14.518 -4.802 -0.608 1.00 0.52 H new ATOM 715 N LEU A 48 -9.257 -6.681 3.171 1.00 0.59 N ATOM 716 CA LEU A 48 -8.889 -8.019 2.618 1.00 0.71 C ATOM 717 C LEU A 48 -9.402 -9.133 3.538 1.00 1.02 C ATOM 718 O LEU A 48 -10.228 -9.934 3.147 1.00 2.05 O ATOM 719 CB LEU A 48 -7.368 -8.112 2.505 1.00 0.61 C ATOM 720 CG LEU A 48 -6.929 -7.576 1.141 1.00 0.67 C ATOM 721 CD1 LEU A 48 -5.501 -7.036 1.247 1.00 0.64 C ATOM 722 CD2 LEU A 48 -6.961 -8.714 0.117 1.00 0.86 C ATOM 0 H LEU A 48 -8.645 -6.327 3.906 1.00 0.59 H new ATOM 0 HA LEU A 48 -9.344 -8.138 1.635 1.00 0.71 H new ATOM 0 HB2 LEU A 48 -6.897 -7.538 3.303 1.00 0.61 H new ATOM 0 HB3 LEU A 48 -7.046 -9.146 2.623 1.00 0.61 H new ATOM 0 HG LEU A 48 -7.602 -6.779 0.827 1.00 0.67 H new ATOM 0 HD11 LEU A 48 -5.184 -6.653 0.277 1.00 0.64 H new ATOM 0 HD12 LEU A 48 -5.470 -6.232 1.983 1.00 0.64 H new ATOM 0 HD13 LEU A 48 -4.831 -7.838 1.557 1.00 0.64 H new ATOM 0 HD21 LEU A 48 -6.649 -8.336 -0.857 1.00 0.86 H new ATOM 0 HD22 LEU A 48 -6.283 -9.507 0.433 1.00 0.86 H new ATOM 0 HD23 LEU A 48 -7.974 -9.110 0.045 1.00 0.86 H new