USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 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 Set 1.1: A 39 CYS SG : rot -56:sc= -25.9! USER MOD Set 1.2: A 49 CYS SG : rot 164:sc= -24.7! USER MOD Set 2.1: A 21 CYS SG : rot 76:sc= -19.5! USER MOD Set 2.2: A 38 CYS SG : rot -169:sc= -18.7! USER MOD Set 3.1: A 36 CYS SG : rot 25:sc= -23.6! USER MOD Set 3.2: A 62 CYS SG : rot -13:sc= -23.7! USER MOD Set 4.1: A 13 SER OG : rot 110:sc= 1.01 USER MOD Set 4.2: A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= -0.152 (180deg=-0.727) USER MOD Single : A 22 MET CE :methyl 150:sc=-0.000727 (180deg=-0.727) USER MOD Single : A 23 HIS : no HD1:sc= -0.174 X(o=-0.17,f=-0.031) USER MOD Single : A 25 THR OG1 : rot 180:sc= -1.13 USER MOD Single : A 27 SER OG : rot -160:sc= -1.46 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.277 X(o=-0.28,f=0.035) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.0917 X(o=-0.092,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.0606 X(o=-0.061,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= -2.22 K(o=-2.2,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 170 N ARG A 12 -6.166 -0.472 -27.971 1.00 23.40 N ATOM 171 CA ARG A 12 -5.936 -1.553 -28.922 1.00 35.40 C ATOM 172 C ARG A 12 -5.936 -1.027 -30.354 1.00 54.31 C ATOM 173 O ARG A 12 -6.690 -1.505 -31.202 1.00 63.00 O ATOM 174 CB ARG A 12 -7.007 -2.635 -28.765 1.00 50.10 C ATOM 175 CG ARG A 12 -6.965 -3.343 -27.421 1.00 24.31 C ATOM 176 CD ARG A 12 -8.254 -3.137 -26.642 1.00 32.52 C ATOM 177 NE ARG A 12 -9.369 -3.881 -27.222 1.00 51.15 N ATOM 178 CZ ARG A 12 -10.637 -3.694 -26.874 1.00 74.42 C ATOM 179 NH1 ARG A 12 -10.950 -2.793 -25.953 1.00 62.42 N ATOM 180 NH2 ARG A 12 -11.596 -4.410 -27.448 1.00 53.12 N ATOM 0 HA ARG A 12 -4.958 -1.986 -28.712 1.00 35.40 H new ATOM 0 HB2 ARG A 12 -7.990 -2.183 -28.897 1.00 50.10 H new ATOM 0 HB3 ARG A 12 -6.886 -3.372 -29.559 1.00 50.10 H new ATOM 0 HG2 ARG A 12 -6.798 -4.409 -27.575 1.00 24.31 H new ATOM 0 HG3 ARG A 12 -6.123 -2.970 -26.838 1.00 24.31 H new ATOM 0 HD2 ARG A 12 -8.107 -3.451 -25.609 1.00 32.52 H new ATOM 0 HD3 ARG A 12 -8.499 -2.075 -26.621 1.00 32.52 H new ATOM 0 HE ARG A 12 -9.163 -4.582 -27.933 1.00 51.15 H new ATOM 0 HH11 ARG A 12 -10.216 -2.241 -25.509 1.00 62.42 H new ATOM 0 HH12 ARG A 12 -11.925 -2.652 -25.688 1.00 62.42 H new ATOM 0 HH21 ARG A 12 -11.359 -5.104 -28.157 1.00 53.12 H new ATOM 0 HH22 ARG A 12 -12.570 -4.266 -27.180 1.00 53.12 H new ATOM 194 N SER A 13 -5.087 -0.039 -30.616 1.00 3.43 N ATOM 195 CA SER A 13 -4.992 0.556 -31.944 1.00 4.23 C ATOM 196 C SER A 13 -3.539 0.631 -32.403 1.00 25.52 C ATOM 197 O SER A 13 -3.238 1.185 -33.460 1.00 24.31 O ATOM 198 CB SER A 13 -5.611 1.955 -31.945 1.00 2.24 C ATOM 199 OG SER A 13 -7.015 1.892 -31.764 1.00 22.54 O ATOM 0 H SER A 13 -4.455 0.367 -29.926 1.00 3.43 H new ATOM 0 HA SER A 13 -5.543 -0.078 -32.639 1.00 4.23 H new ATOM 0 HB2 SER A 13 -5.165 2.554 -31.151 1.00 2.24 H new ATOM 0 HB3 SER A 13 -5.385 2.455 -32.887 1.00 2.24 H new ATOM 0 HG SER A 13 -7.246 2.240 -30.877 1.00 22.54 H new ATOM 205 N SER A 14 -2.641 0.068 -31.600 1.00 32.04 N ATOM 206 CA SER A 14 -1.219 0.073 -31.920 1.00 43.22 C ATOM 207 C SER A 14 -0.700 1.500 -32.069 1.00 15.45 C ATOM 208 O SER A 14 0.098 1.795 -32.959 1.00 34.33 O ATOM 209 CB SER A 14 -0.962 -0.711 -33.208 1.00 63.33 C ATOM 210 OG SER A 14 -0.904 -2.104 -32.954 1.00 64.21 O ATOM 0 H SER A 14 -2.874 -0.397 -30.723 1.00 32.04 H new ATOM 0 HA SER A 14 -0.686 -0.405 -31.098 1.00 43.22 H new ATOM 0 HB2 SER A 14 -1.753 -0.502 -33.929 1.00 63.33 H new ATOM 0 HB3 SER A 14 -0.026 -0.381 -33.658 1.00 63.33 H new ATOM 0 HG SER A 14 -0.741 -2.583 -33.793 1.00 64.21 H new ATOM 216 N LYS A 15 -1.160 2.384 -31.189 1.00 53.45 N ATOM 217 CA LYS A 15 -0.744 3.781 -31.219 1.00 51.44 C ATOM 218 C LYS A 15 0.723 3.921 -30.825 1.00 33.25 C ATOM 219 O LYS A 15 1.214 3.193 -29.961 1.00 44.04 O ATOM 220 CB LYS A 15 -1.618 4.616 -30.280 1.00 23.53 C ATOM 221 CG LYS A 15 -1.263 4.450 -28.812 1.00 62.31 C ATOM 222 CD LYS A 15 -1.861 3.178 -28.234 1.00 51.10 C ATOM 223 CE LYS A 15 -0.798 2.114 -28.009 1.00 43.10 C ATOM 224 NZ LYS A 15 0.265 2.581 -27.076 1.00 62.32 N ATOM 0 H LYS A 15 -1.821 2.157 -30.446 1.00 53.45 H new ATOM 0 HA LYS A 15 -0.864 4.148 -32.238 1.00 51.44 H new ATOM 0 HB2 LYS A 15 -1.526 5.668 -30.551 1.00 23.53 H new ATOM 0 HB3 LYS A 15 -2.662 4.339 -30.426 1.00 23.53 H new ATOM 0 HG2 LYS A 15 -0.179 4.427 -28.699 1.00 62.31 H new ATOM 0 HG3 LYS A 15 -1.624 5.311 -28.250 1.00 62.31 H new ATOM 0 HD2 LYS A 15 -2.356 3.404 -27.290 1.00 51.10 H new ATOM 0 HD3 LYS A 15 -2.624 2.794 -28.910 1.00 51.10 H new ATOM 0 HE2 LYS A 15 -1.264 1.214 -27.608 1.00 43.10 H new ATOM 0 HE3 LYS A 15 -0.349 1.841 -28.964 1.00 43.10 H new ATOM 0 HZ1 LYS A 15 0.677 1.764 -26.582 1.00 62.32 H new ATOM 0 HZ2 LYS A 15 1.008 3.071 -27.614 1.00 62.32 H new ATOM 0 HZ3 LYS A 15 -0.147 3.235 -26.380 1.00 62.32 H new ATOM 238 N ILE A 16 1.415 4.860 -31.460 1.00 61.11 N ATOM 239 CA ILE A 16 2.825 5.095 -31.173 1.00 15.45 C ATOM 240 C ILE A 16 3.309 6.389 -31.818 1.00 53.24 C ATOM 241 O ILE A 16 2.578 7.028 -32.576 1.00 72.55 O ATOM 242 CB ILE A 16 3.702 3.929 -31.665 1.00 1.42 C ATOM 243 CG1 ILE A 16 3.010 3.190 -32.812 1.00 11.50 C ATOM 244 CG2 ILE A 16 4.006 2.975 -30.520 1.00 11.03 C ATOM 245 CD1 ILE A 16 3.885 2.152 -33.477 1.00 24.40 C ATOM 0 H ILE A 16 1.023 5.471 -32.177 1.00 61.11 H new ATOM 0 HA ILE A 16 2.917 5.175 -30.090 1.00 15.45 H new ATOM 0 HB ILE A 16 4.644 4.334 -32.035 1.00 1.42 H new ATOM 0 HG12 ILE A 16 2.111 2.705 -32.431 1.00 11.50 H new ATOM 0 HG13 ILE A 16 2.689 3.915 -33.559 1.00 11.50 H new ATOM 0 HG21 ILE A 16 4.627 2.156 -30.884 1.00 11.03 H new ATOM 0 HG22 ILE A 16 4.536 3.510 -29.732 1.00 11.03 H new ATOM 0 HG23 ILE A 16 3.073 2.574 -30.123 1.00 11.03 H new ATOM 0 HD11 ILE A 16 3.329 1.668 -34.280 1.00 24.40 H new ATOM 0 HD12 ILE A 16 4.772 2.633 -33.888 1.00 24.40 H new ATOM 0 HD13 ILE A 16 4.185 1.405 -32.743 1.00 24.40 H new ATOM 257 N ILE A 17 4.545 6.769 -31.514 1.00 41.05 N ATOM 258 CA ILE A 17 5.128 7.985 -32.068 1.00 11.11 C ATOM 259 C ILE A 17 6.306 7.664 -32.981 1.00 23.22 C ATOM 260 O ILE A 17 6.840 6.554 -32.956 1.00 44.13 O ATOM 261 CB ILE A 17 5.600 8.940 -30.955 1.00 62.24 C ATOM 262 CG1 ILE A 17 6.670 8.265 -30.095 1.00 5.31 C ATOM 263 CG2 ILE A 17 4.422 9.378 -30.098 1.00 42.02 C ATOM 264 CD1 ILE A 17 6.104 7.468 -28.941 1.00 1.54 C ATOM 0 H ILE A 17 5.162 6.253 -30.887 1.00 41.05 H new ATOM 0 HA ILE A 17 4.346 8.474 -32.648 1.00 11.11 H new ATOM 0 HB ILE A 17 6.037 9.826 -31.417 1.00 62.24 H new ATOM 0 HG12 ILE A 17 7.267 7.604 -30.724 1.00 5.31 H new ATOM 0 HG13 ILE A 17 7.344 9.027 -29.704 1.00 5.31 H new ATOM 0 HG21 ILE A 17 4.772 10.052 -29.316 1.00 42.02 H new ATOM 0 HG22 ILE A 17 3.690 9.893 -30.721 1.00 42.02 H new ATOM 0 HG23 ILE A 17 3.959 8.503 -29.642 1.00 42.02 H new ATOM 0 HD11 ILE A 17 6.920 7.018 -28.375 1.00 1.54 H new ATOM 0 HD12 ILE A 17 5.531 8.128 -28.289 1.00 1.54 H new ATOM 0 HD13 ILE A 17 5.453 6.683 -29.326 1.00 1.54 H new ATOM 276 N LEU A 18 6.709 8.642 -33.784 1.00 74.05 N ATOM 277 CA LEU A 18 7.826 8.465 -34.705 1.00 63.12 C ATOM 278 C LEU A 18 8.832 9.603 -34.566 1.00 51.32 C ATOM 279 O LEU A 18 8.586 10.736 -34.982 1.00 20.22 O ATOM 280 CB LEU A 18 7.319 8.391 -36.146 1.00 73.33 C ATOM 281 CG LEU A 18 8.392 8.318 -37.233 1.00 31.40 C ATOM 282 CD1 LEU A 18 8.796 9.714 -37.679 1.00 1.22 C ATOM 283 CD2 LEU A 18 9.603 7.543 -36.735 1.00 5.22 C ATOM 0 H LEU A 18 6.279 9.566 -33.816 1.00 74.05 H new ATOM 0 HA LEU A 18 8.326 7.529 -34.454 1.00 63.12 H new ATOM 0 HB2 LEU A 18 6.676 7.516 -36.239 1.00 73.33 H new ATOM 0 HB3 LEU A 18 6.697 9.265 -36.336 1.00 73.33 H new ATOM 0 HG LEU A 18 7.977 7.791 -38.092 1.00 31.40 H new ATOM 0 HD11 LEU A 18 9.560 9.642 -38.453 1.00 1.22 H new ATOM 0 HD12 LEU A 18 7.925 10.235 -38.077 1.00 1.22 H new ATOM 0 HD13 LEU A 18 9.193 10.267 -36.828 1.00 1.22 H new ATOM 0 HD21 LEU A 18 10.357 7.501 -37.521 1.00 5.22 H new ATOM 0 HD22 LEU A 18 10.019 8.042 -35.860 1.00 5.22 H new ATOM 0 HD23 LEU A 18 9.302 6.530 -36.467 1.00 5.22 H new ATOM 295 N PRO A 19 9.994 9.297 -33.970 1.00 13.44 N ATOM 296 CA PRO A 19 11.061 10.281 -33.765 1.00 23.13 C ATOM 297 C PRO A 19 11.729 10.693 -35.072 1.00 54.03 C ATOM 298 O PRO A 19 11.825 9.899 -36.008 1.00 3.32 O ATOM 299 CB PRO A 19 12.056 9.542 -32.866 1.00 43.12 C ATOM 300 CG PRO A 19 11.822 8.098 -33.149 1.00 1.23 C ATOM 301 CD PRO A 19 10.355 7.968 -33.450 1.00 33.13 C ATOM 0 HA PRO A 19 10.683 11.208 -33.335 1.00 23.13 H new ATOM 0 HB2 PRO A 19 13.083 9.829 -33.093 1.00 43.12 H new ATOM 0 HB3 PRO A 19 11.886 9.772 -31.814 1.00 43.12 H new ATOM 0 HG2 PRO A 19 12.425 7.763 -33.993 1.00 1.23 H new ATOM 0 HG3 PRO A 19 12.101 7.482 -32.294 1.00 1.23 H new ATOM 0 HD2 PRO A 19 10.163 7.184 -34.183 1.00 33.13 H new ATOM 0 HD3 PRO A 19 9.782 7.717 -32.557 1.00 33.13 H new ATOM 309 N ALA A 20 12.188 11.939 -35.130 1.00 32.20 N ATOM 310 CA ALA A 20 12.848 12.455 -36.322 1.00 44.13 C ATOM 311 C ALA A 20 13.280 13.904 -36.127 1.00 5.34 C ATOM 312 O ALA A 20 14.460 14.188 -35.916 1.00 41.31 O ATOM 313 CB ALA A 20 11.929 12.335 -37.529 1.00 23.31 C ATOM 0 H ALA A 20 12.115 12.610 -34.365 1.00 32.20 H new ATOM 0 HA ALA A 20 13.742 11.857 -36.499 1.00 44.13 H new ATOM 0 HB1 ALA A 20 12.436 12.724 -38.412 1.00 23.31 H new ATOM 0 HB2 ALA A 20 11.674 11.287 -37.689 1.00 23.31 H new ATOM 0 HB3 ALA A 20 11.018 12.907 -37.351 1.00 23.31 H new ATOM 319 N CYS A 21 12.319 14.818 -36.198 1.00 13.40 N ATOM 320 CA CYS A 21 12.599 16.239 -36.030 1.00 2.11 C ATOM 321 C CYS A 21 11.566 16.893 -35.117 1.00 2.21 C ATOM 322 O CYS A 21 11.902 17.739 -34.288 1.00 62.15 O ATOM 323 CB CYS A 21 12.613 16.942 -37.389 1.00 34.12 C ATOM 324 SG CYS A 21 11.155 16.588 -38.423 1.00 45.23 S ATOM 0 H CYS A 21 11.338 14.600 -36.371 1.00 13.40 H new ATOM 0 HA CYS A 21 13.581 16.338 -35.567 1.00 2.11 H new ATOM 0 HB2 CYS A 21 12.679 18.018 -37.229 1.00 34.12 H new ATOM 0 HB3 CYS A 21 13.511 16.644 -37.931 1.00 34.12 H new ATOM 0 HG CYS A 21 10.132 17.251 -37.972 1.00 45.23 H new ATOM 329 N MET A 22 10.308 16.495 -35.275 1.00 62.21 N ATOM 330 CA MET A 22 9.226 17.041 -34.464 1.00 43.00 C ATOM 331 C MET A 22 8.503 15.933 -33.705 1.00 74.05 C ATOM 332 O MET A 22 8.970 14.795 -33.653 1.00 45.02 O ATOM 333 CB MET A 22 8.235 17.804 -35.345 1.00 32.40 C ATOM 334 CG MET A 22 7.975 19.226 -34.876 1.00 52.15 C ATOM 335 SD MET A 22 6.247 19.511 -34.446 1.00 61.04 S ATOM 336 CE MET A 22 5.695 20.450 -35.868 1.00 74.44 C ATOM 0 H MET A 22 10.013 15.796 -35.957 1.00 62.21 H new ATOM 0 HA MET A 22 9.660 17.729 -33.739 1.00 43.00 H new ATOM 0 HB2 MET A 22 8.615 17.831 -36.366 1.00 32.40 H new ATOM 0 HB3 MET A 22 7.291 17.260 -35.371 1.00 32.40 H new ATOM 0 HG2 MET A 22 8.601 19.439 -34.009 1.00 52.15 H new ATOM 0 HG3 MET A 22 8.270 19.923 -35.661 1.00 52.15 H new ATOM 0 HE1 MET A 22 4.636 20.258 -36.042 1.00 74.44 H new ATOM 0 HE2 MET A 22 5.845 21.514 -35.682 1.00 74.44 H new ATOM 0 HE3 MET A 22 6.267 20.151 -36.746 1.00 74.44 H new ATOM 346 N HIS A 23 7.359 16.273 -33.118 1.00 64.35 N ATOM 347 CA HIS A 23 6.571 15.306 -32.363 1.00 22.32 C ATOM 348 C HIS A 23 5.356 14.850 -33.165 1.00 62.40 C ATOM 349 O HIS A 23 4.414 15.614 -33.369 1.00 71.04 O ATOM 350 CB HIS A 23 6.121 15.911 -31.033 1.00 12.10 C ATOM 351 CG HIS A 23 7.014 15.561 -29.883 1.00 12.34 C ATOM 352 ND1 HIS A 23 6.636 15.708 -28.565 1.00 34.34 N ATOM 353 CD2 HIS A 23 8.274 15.067 -29.858 1.00 52.43 C ATOM 354 CE1 HIS A 23 7.625 15.321 -27.779 1.00 71.44 C ATOM 355 NE2 HIS A 23 8.631 14.927 -28.540 1.00 33.13 N ATOM 0 H HIS A 23 6.958 17.210 -33.151 1.00 64.35 H new ATOM 0 HA HIS A 23 7.200 14.438 -32.165 1.00 22.32 H new ATOM 0 HB2 HIS A 23 6.079 16.996 -31.132 1.00 12.10 H new ATOM 0 HB3 HIS A 23 5.109 15.571 -30.813 1.00 12.10 H new ATOM 0 HD2 HIS A 23 8.885 14.827 -30.716 1.00 52.43 H new ATOM 0 HE1 HIS A 23 7.613 15.326 -26.699 1.00 71.44 H new ATOM 0 HE2 HIS A 23 9.527 14.576 -28.203 1.00 33.13 H new ATOM 363 N GLU A 24 5.387 13.600 -33.617 1.00 73.12 N ATOM 364 CA GLU A 24 4.288 13.044 -34.398 1.00 61.14 C ATOM 365 C GLU A 24 3.737 11.782 -33.741 1.00 21.21 C ATOM 366 O GLU A 24 4.368 11.202 -32.856 1.00 53.20 O ATOM 367 CB GLU A 24 4.753 12.729 -35.822 1.00 2.13 C ATOM 368 CG GLU A 24 6.042 11.926 -35.877 1.00 42.43 C ATOM 369 CD GLU A 24 7.215 12.741 -36.387 1.00 41.03 C ATOM 370 OE1 GLU A 24 7.431 12.766 -37.617 1.00 13.31 O ATOM 371 OE2 GLU A 24 7.917 13.354 -35.556 1.00 24.43 O ATOM 0 H GLU A 24 6.160 12.954 -33.456 1.00 73.12 H new ATOM 0 HA GLU A 24 3.493 13.788 -34.439 1.00 61.14 H new ATOM 0 HB2 GLU A 24 3.968 12.176 -36.338 1.00 2.13 H new ATOM 0 HB3 GLU A 24 4.894 13.664 -36.365 1.00 2.13 H new ATOM 0 HG2 GLU A 24 6.273 11.548 -34.881 1.00 42.43 H new ATOM 0 HG3 GLU A 24 5.899 11.059 -36.522 1.00 42.43 H new ATOM 378 N THR A 25 2.555 11.361 -34.179 1.00 53.04 N ATOM 379 CA THR A 25 1.917 10.170 -33.634 1.00 32.34 C ATOM 380 C THR A 25 1.014 9.506 -34.668 1.00 4.43 C ATOM 381 O THR A 25 0.619 10.130 -35.653 1.00 50.20 O ATOM 382 CB THR A 25 1.085 10.502 -32.381 1.00 12.04 C ATOM 383 OG1 THR A 25 1.729 11.534 -31.624 1.00 74.35 O ATOM 384 CG2 THR A 25 0.901 9.268 -31.510 1.00 71.02 C ATOM 0 H THR A 25 2.020 11.828 -34.911 1.00 53.04 H new ATOM 0 HA THR A 25 2.716 9.482 -33.359 1.00 32.34 H new ATOM 0 HB THR A 25 0.104 10.848 -32.706 1.00 12.04 H new ATOM 0 HG1 THR A 25 1.193 11.740 -30.830 1.00 74.35 H new ATOM 0 HG21 THR A 25 0.310 9.528 -30.631 1.00 71.02 H new ATOM 0 HG22 THR A 25 0.385 8.495 -32.079 1.00 71.02 H new ATOM 0 HG23 THR A 25 1.876 8.896 -31.195 1.00 71.02 H new ATOM 392 N CYS A 26 0.691 8.238 -34.437 1.00 51.44 N ATOM 393 CA CYS A 26 -0.166 7.490 -35.349 1.00 22.52 C ATOM 394 C CYS A 26 -0.848 6.331 -34.626 1.00 42.33 C ATOM 395 O CYS A 26 -0.270 5.721 -33.727 1.00 32.21 O ATOM 396 CB CYS A 26 0.650 6.959 -36.529 1.00 65.11 C ATOM 397 SG CYS A 26 -0.289 6.830 -38.085 1.00 21.15 S ATOM 0 H CYS A 26 1.010 7.707 -33.626 1.00 51.44 H new ATOM 0 HA CYS A 26 -0.935 8.166 -35.723 1.00 22.52 H new ATOM 0 HB2 CYS A 26 1.507 7.613 -36.688 1.00 65.11 H new ATOM 0 HB3 CYS A 26 1.043 5.975 -36.272 1.00 65.11 H new ATOM 402 N SER A 27 -2.080 6.035 -35.027 1.00 20.32 N ATOM 403 CA SER A 27 -2.843 4.952 -34.416 1.00 4.43 C ATOM 404 C SER A 27 -4.035 4.569 -35.287 1.00 32.03 C ATOM 405 O SER A 27 -4.973 5.348 -35.453 1.00 44.11 O ATOM 406 CB SER A 27 -3.325 5.363 -33.023 1.00 62.11 C ATOM 407 OG SER A 27 -3.895 4.262 -32.336 1.00 4.53 O ATOM 0 H SER A 27 -2.571 6.529 -35.772 1.00 20.32 H new ATOM 0 HA SER A 27 -2.189 4.085 -34.325 1.00 4.43 H new ATOM 0 HB2 SER A 27 -2.489 5.761 -32.448 1.00 62.11 H new ATOM 0 HB3 SER A 27 -4.061 6.162 -33.110 1.00 62.11 H new ATOM 0 HG SER A 27 -4.467 4.590 -31.611 1.00 4.53 H new ATOM 413 N GLY A 28 -3.991 3.361 -35.841 1.00 14.11 N ATOM 414 CA GLY A 28 -5.073 2.894 -36.688 1.00 40.13 C ATOM 415 C GLY A 28 -5.604 1.541 -36.258 1.00 63.02 C ATOM 416 O GLY A 28 -4.857 0.565 -36.196 1.00 35.11 O ATOM 0 H GLY A 28 -3.226 2.698 -35.718 1.00 14.11 H new ATOM 0 HA2 GLY A 28 -5.884 3.622 -36.670 1.00 40.13 H new ATOM 0 HA3 GLY A 28 -4.723 2.833 -37.718 1.00 40.13 H new ATOM 420 N GLY A 29 -6.898 1.482 -35.959 1.00 1.44 N ATOM 421 CA GLY A 29 -7.505 0.235 -35.534 1.00 32.41 C ATOM 422 C GLY A 29 -8.841 0.444 -34.849 1.00 31.32 C ATOM 423 O GLY A 29 -9.790 -0.307 -35.079 1.00 45.34 O ATOM 0 H GLY A 29 -7.537 2.276 -36.004 1.00 1.44 H new ATOM 0 HA2 GLY A 29 -7.642 -0.413 -36.400 1.00 32.41 H new ATOM 0 HA3 GLY A 29 -6.828 -0.282 -34.853 1.00 32.41 H new ATOM 427 N PHE A 30 -8.917 1.465 -34.002 1.00 43.43 N ATOM 428 CA PHE A 30 -10.146 1.769 -33.279 1.00 2.51 C ATOM 429 C PHE A 30 -10.158 3.223 -32.814 1.00 23.32 C ATOM 430 O PHE A 30 -11.183 3.900 -32.886 1.00 42.42 O ATOM 431 CB PHE A 30 -10.299 0.836 -32.076 1.00 50.12 C ATOM 432 CG PHE A 30 -11.612 0.987 -31.363 1.00 54.45 C ATOM 433 CD1 PHE A 30 -12.795 0.597 -31.972 1.00 3.42 C ATOM 434 CD2 PHE A 30 -11.665 1.519 -30.085 1.00 42.11 C ATOM 435 CE1 PHE A 30 -14.005 0.736 -31.318 1.00 44.44 C ATOM 436 CE2 PHE A 30 -12.872 1.660 -29.427 1.00 1.15 C ATOM 437 CZ PHE A 30 -14.043 1.267 -30.044 1.00 12.22 C ATOM 0 H PHE A 30 -8.142 2.096 -33.799 1.00 43.43 H new ATOM 0 HA PHE A 30 -10.985 1.616 -33.958 1.00 2.51 H new ATOM 0 HB2 PHE A 30 -10.193 -0.196 -32.411 1.00 50.12 H new ATOM 0 HB3 PHE A 30 -9.489 1.027 -31.373 1.00 50.12 H new ATOM 0 HD1 PHE A 30 -12.771 0.180 -32.968 1.00 3.42 H new ATOM 0 HD2 PHE A 30 -10.752 1.827 -29.597 1.00 42.11 H new ATOM 0 HE1 PHE A 30 -14.920 0.429 -31.803 1.00 44.44 H new ATOM 0 HE2 PHE A 30 -12.899 2.077 -28.431 1.00 1.15 H new ATOM 0 HZ PHE A 30 -14.987 1.375 -29.531 1.00 12.22 H new ATOM 447 N SER A 31 -9.011 3.694 -32.336 1.00 4.33 N ATOM 448 CA SER A 31 -8.889 5.065 -31.854 1.00 52.43 C ATOM 449 C SER A 31 -8.779 6.043 -33.021 1.00 31.24 C ATOM 450 O SER A 31 -9.338 7.140 -32.982 1.00 34.42 O ATOM 451 CB SER A 31 -7.668 5.202 -30.943 1.00 32.13 C ATOM 452 OG SER A 31 -7.856 4.494 -29.730 1.00 24.33 O ATOM 0 H SER A 31 -8.153 3.147 -32.272 1.00 4.33 H new ATOM 0 HA SER A 31 -9.787 5.305 -31.284 1.00 52.43 H new ATOM 0 HB2 SER A 31 -6.784 4.824 -31.455 1.00 32.13 H new ATOM 0 HB3 SER A 31 -7.486 6.255 -30.729 1.00 32.13 H new ATOM 0 HG SER A 31 -7.061 4.595 -29.165 1.00 24.33 H new ATOM 458 N LEU A 32 -8.054 5.638 -34.057 1.00 71.53 N ATOM 459 CA LEU A 32 -7.869 6.476 -35.236 1.00 54.45 C ATOM 460 C LEU A 32 -7.387 7.869 -34.844 1.00 12.23 C ATOM 461 O LEU A 32 -8.187 8.790 -34.672 1.00 23.53 O ATOM 462 CB LEU A 32 -9.177 6.580 -36.023 1.00 14.11 C ATOM 463 CG LEU A 32 -9.175 7.549 -37.205 1.00 45.54 C ATOM 464 CD1 LEU A 32 -8.426 6.950 -38.385 1.00 63.14 C ATOM 465 CD2 LEU A 32 -10.598 7.910 -37.603 1.00 15.34 C ATOM 0 H LEU A 32 -7.584 4.734 -34.105 1.00 71.53 H new ATOM 0 HA LEU A 32 -7.109 6.012 -35.865 1.00 54.45 H new ATOM 0 HB2 LEU A 32 -9.435 5.588 -36.393 1.00 14.11 H new ATOM 0 HB3 LEU A 32 -9.968 6.879 -35.336 1.00 14.11 H new ATOM 0 HG LEU A 32 -8.662 8.461 -36.900 1.00 45.54 H new ATOM 0 HD11 LEU A 32 -8.435 7.654 -39.217 1.00 63.14 H new ATOM 0 HD12 LEU A 32 -7.396 6.744 -38.095 1.00 63.14 H new ATOM 0 HD13 LEU A 32 -8.910 6.022 -38.690 1.00 63.14 H new ATOM 0 HD21 LEU A 32 -10.576 8.601 -38.446 1.00 15.34 H new ATOM 0 HD22 LEU A 32 -11.136 7.006 -37.888 1.00 15.34 H new ATOM 0 HD23 LEU A 32 -11.103 8.382 -36.760 1.00 15.34 H new ATOM 477 N LYS A 33 -6.074 8.018 -34.705 1.00 71.33 N ATOM 478 CA LYS A 33 -5.483 9.299 -34.337 1.00 32.35 C ATOM 479 C LYS A 33 -4.036 9.387 -34.811 1.00 52.21 C ATOM 480 O LYS A 33 -3.397 8.370 -35.075 1.00 43.02 O ATOM 481 CB LYS A 33 -5.547 9.495 -32.820 1.00 44.32 C ATOM 482 CG LYS A 33 -4.720 8.487 -32.041 1.00 45.30 C ATOM 483 CD LYS A 33 -4.054 9.126 -30.834 1.00 1.42 C ATOM 484 CE LYS A 33 -5.081 9.697 -29.868 1.00 31.21 C ATOM 485 NZ LYS A 33 -4.499 9.939 -28.519 1.00 12.32 N ATOM 0 H LYS A 33 -5.398 7.266 -34.842 1.00 71.33 H new ATOM 0 HA LYS A 33 -6.055 10.089 -34.824 1.00 32.35 H new ATOM 0 HB2 LYS A 33 -5.202 10.500 -32.577 1.00 44.32 H new ATOM 0 HB3 LYS A 33 -6.586 9.427 -32.497 1.00 44.32 H new ATOM 0 HG2 LYS A 33 -5.359 7.667 -31.713 1.00 45.30 H new ATOM 0 HG3 LYS A 33 -3.959 8.058 -32.693 1.00 45.30 H new ATOM 0 HD2 LYS A 33 -3.442 8.385 -30.320 1.00 1.42 H new ATOM 0 HD3 LYS A 33 -3.383 9.919 -31.165 1.00 1.42 H new ATOM 0 HE2 LYS A 33 -5.474 10.632 -30.267 1.00 31.21 H new ATOM 0 HE3 LYS A 33 -5.922 9.008 -29.783 1.00 31.21 H new ATOM 0 HZ1 LYS A 33 -5.230 10.328 -27.890 1.00 12.32 H new ATOM 0 HZ2 LYS A 33 -4.146 9.042 -28.127 1.00 12.32 H new ATOM 0 HZ3 LYS A 33 -3.713 10.616 -28.596 1.00 12.32 H new ATOM 499 N ASN A 34 -3.526 10.610 -34.916 1.00 12.14 N ATOM 500 CA ASN A 34 -2.154 10.831 -35.358 1.00 20.35 C ATOM 501 C ASN A 34 -1.744 12.286 -35.153 1.00 22.25 C ATOM 502 O ASN A 34 -2.529 13.203 -35.395 1.00 64.20 O ATOM 503 CB ASN A 34 -2.003 10.449 -36.832 1.00 13.54 C ATOM 504 CG ASN A 34 -3.126 11.001 -37.689 1.00 71.11 C ATOM 505 OD1 ASN A 34 -3.341 12.212 -37.747 1.00 22.33 O ATOM 506 ND2 ASN A 34 -3.849 10.112 -38.360 1.00 61.14 N ATOM 0 H ASN A 34 -4.042 11.463 -34.701 1.00 12.14 H new ATOM 0 HA ASN A 34 -1.499 10.200 -34.757 1.00 20.35 H new ATOM 0 HB2 ASN A 34 -1.048 10.820 -37.205 1.00 13.54 H new ATOM 0 HB3 ASN A 34 -1.980 9.363 -36.923 1.00 13.54 H new ATOM 0 HD21 ASN A 34 -4.618 10.423 -38.953 1.00 61.14 H new ATOM 0 HD22 ASN A 34 -3.635 9.118 -38.282 1.00 61.14 H new ATOM 513 N ASP A 35 -0.510 12.489 -34.705 1.00 44.22 N ATOM 514 CA ASP A 35 0.006 13.833 -34.469 1.00 63.41 C ATOM 515 C ASP A 35 0.856 14.303 -35.646 1.00 12.14 C ATOM 516 O ASP A 35 1.718 13.573 -36.134 1.00 25.53 O ATOM 517 CB ASP A 35 0.832 13.866 -33.182 1.00 62.12 C ATOM 518 CG ASP A 35 0.890 15.250 -32.567 1.00 11.31 C ATOM 519 OD1 ASP A 35 -0.087 15.641 -31.895 1.00 1.52 O ATOM 520 OD2 ASP A 35 1.912 15.943 -32.758 1.00 74.21 O ATOM 0 H ASP A 35 0.152 11.741 -34.498 1.00 44.22 H new ATOM 0 HA ASP A 35 -0.843 14.509 -34.364 1.00 63.41 H new ATOM 0 HB2 ASP A 35 0.404 13.169 -32.461 1.00 62.12 H new ATOM 0 HB3 ASP A 35 1.845 13.523 -33.395 1.00 62.12 H new ATOM 525 N CYS A 36 0.605 15.527 -36.097 1.00 42.44 N ATOM 526 CA CYS A 36 1.345 16.096 -37.218 1.00 30.14 C ATOM 527 C CYS A 36 2.847 15.900 -37.033 1.00 60.21 C ATOM 528 O CYS A 36 3.313 15.590 -35.936 1.00 53.25 O ATOM 529 CB CYS A 36 1.028 17.586 -37.362 1.00 30.32 C ATOM 530 SG CYS A 36 -0.347 17.946 -38.501 1.00 41.51 S ATOM 0 H CYS A 36 -0.105 16.145 -35.704 1.00 42.44 H new ATOM 0 HA CYS A 36 1.037 15.577 -38.126 1.00 30.14 H new ATOM 0 HB2 CYS A 36 0.788 17.992 -36.379 1.00 30.32 H new ATOM 0 HB3 CYS A 36 1.921 18.104 -37.712 1.00 30.32 H new ATOM 0 HG CYS A 36 -1.136 16.915 -38.568 1.00 41.51 H new ATOM 535 N TRP A 37 3.599 16.083 -38.113 1.00 35.53 N ATOM 536 CA TRP A 37 5.048 15.926 -38.070 1.00 41.01 C ATOM 537 C TRP A 37 5.747 17.253 -38.345 1.00 21.15 C ATOM 538 O TRP A 37 5.123 18.314 -38.307 1.00 64.04 O ATOM 539 CB TRP A 37 5.499 14.878 -39.089 1.00 34.33 C ATOM 540 CG TRP A 37 5.232 15.277 -40.509 1.00 23.53 C ATOM 541 CD1 TRP A 37 4.012 15.403 -41.109 1.00 44.24 C ATOM 542 CD2 TRP A 37 6.208 15.598 -41.506 1.00 1.42 C ATOM 543 NE1 TRP A 37 4.171 15.785 -42.420 1.00 20.40 N ATOM 544 CE2 TRP A 37 5.508 15.912 -42.688 1.00 24.15 C ATOM 545 CE3 TRP A 37 7.604 15.655 -41.515 1.00 23.51 C ATOM 546 CZ2 TRP A 37 6.159 16.274 -43.864 1.00 4.12 C ATOM 547 CZ3 TRP A 37 8.249 16.014 -42.683 1.00 71.12 C ATOM 548 CH2 TRP A 37 7.527 16.321 -43.844 1.00 72.32 C ATOM 0 H TRP A 37 3.229 16.340 -39.028 1.00 35.53 H new ATOM 0 HA TRP A 37 5.323 15.592 -37.070 1.00 41.01 H new ATOM 0 HB2 TRP A 37 6.567 14.697 -38.965 1.00 34.33 H new ATOM 0 HB3 TRP A 37 4.989 13.937 -38.882 1.00 34.33 H new ATOM 0 HD1 TRP A 37 3.062 15.228 -40.625 1.00 44.24 H new ATOM 0 HE1 TRP A 37 3.415 15.948 -43.086 1.00 20.40 H new ATOM 0 HE3 TRP A 37 8.169 15.422 -40.624 1.00 23.51 H new ATOM 0 HZ2 TRP A 37 5.604 16.509 -44.760 1.00 4.12 H new ATOM 0 HZ3 TRP A 37 9.328 16.059 -42.701 1.00 71.12 H new ATOM 0 HH2 TRP A 37 8.060 16.600 -44.741 1.00 72.32 H new ATOM 559 N CYS A 38 7.045 17.187 -38.620 1.00 63.13 N ATOM 560 CA CYS A 38 7.830 18.383 -38.901 1.00 52.20 C ATOM 561 C CYS A 38 7.080 19.315 -39.849 1.00 1.34 C ATOM 562 O CYS A 38 6.203 18.883 -40.597 1.00 13.40 O ATOM 563 CB CYS A 38 9.182 18.001 -39.507 1.00 53.42 C ATOM 564 SG CYS A 38 10.154 16.847 -38.487 1.00 43.04 S ATOM 0 H CYS A 38 7.576 16.317 -38.654 1.00 63.13 H new ATOM 0 HA CYS A 38 7.997 18.907 -37.960 1.00 52.20 H new ATOM 0 HB2 CYS A 38 9.015 17.552 -40.486 1.00 53.42 H new ATOM 0 HB3 CYS A 38 9.766 18.908 -39.667 1.00 53.42 H new ATOM 0 HG CYS A 38 11.361 16.758 -38.963 1.00 43.04 H new ATOM 569 N CYS A 39 7.432 20.596 -39.811 1.00 41.00 N ATOM 570 CA CYS A 39 6.794 21.590 -40.665 1.00 51.41 C ATOM 571 C CYS A 39 7.814 22.249 -41.590 1.00 21.35 C ATOM 572 O CYS A 39 8.927 21.750 -41.759 1.00 64.35 O ATOM 573 CB CYS A 39 6.100 22.655 -39.813 1.00 73.12 C ATOM 574 SG CYS A 39 4.374 22.984 -40.295 1.00 41.13 S ATOM 0 H CYS A 39 8.156 20.970 -39.197 1.00 41.00 H new ATOM 0 HA CYS A 39 6.050 21.081 -41.278 1.00 51.41 H new ATOM 0 HB2 CYS A 39 6.121 22.341 -38.770 1.00 73.12 H new ATOM 0 HB3 CYS A 39 6.667 23.583 -39.878 1.00 73.12 H new ATOM 0 HG CYS A 39 4.331 23.322 -41.550 1.00 41.13 H new ATOM 579 N LEU A 40 7.427 23.372 -42.184 1.00 71.42 N ATOM 580 CA LEU A 40 8.307 24.100 -43.092 1.00 22.34 C ATOM 581 C LEU A 40 9.699 24.260 -42.488 1.00 61.44 C ATOM 582 O LEU A 40 10.706 23.997 -43.147 1.00 34.12 O ATOM 583 CB LEU A 40 7.717 25.474 -43.413 1.00 22.12 C ATOM 584 CG LEU A 40 7.742 25.888 -44.885 1.00 22.34 C ATOM 585 CD1 LEU A 40 6.743 27.005 -45.142 1.00 42.10 C ATOM 586 CD2 LEU A 40 9.143 26.318 -45.294 1.00 63.31 C ATOM 0 H LEU A 40 6.510 23.799 -42.053 1.00 71.42 H new ATOM 0 HA LEU A 40 8.394 23.525 -44.014 1.00 22.34 H new ATOM 0 HB2 LEU A 40 6.683 25.493 -43.069 1.00 22.12 H new ATOM 0 HB3 LEU A 40 8.259 26.224 -42.836 1.00 22.12 H new ATOM 0 HG LEU A 40 7.457 25.027 -45.490 1.00 22.34 H new ATOM 0 HD11 LEU A 40 6.775 27.287 -46.195 1.00 42.10 H new ATOM 0 HD12 LEU A 40 5.740 26.662 -44.888 1.00 42.10 H new ATOM 0 HD13 LEU A 40 6.997 27.869 -44.528 1.00 42.10 H new ATOM 0 HD21 LEU A 40 9.142 26.609 -46.344 1.00 63.31 H new ATOM 0 HD22 LEU A 40 9.457 27.164 -44.683 1.00 63.31 H new ATOM 0 HD23 LEU A 40 9.835 25.489 -45.148 1.00 63.31 H new ATOM 598 N ARG A 41 9.748 24.690 -41.232 1.00 30.21 N ATOM 599 CA ARG A 41 11.016 24.884 -40.540 1.00 23.55 C ATOM 600 C ARG A 41 10.786 25.327 -39.098 1.00 4.22 C ATOM 601 O ARG A 41 10.015 26.252 -38.837 1.00 23.32 O ATOM 602 CB ARG A 41 11.869 25.920 -41.273 1.00 63.24 C ATOM 603 CG ARG A 41 11.152 27.237 -41.517 1.00 14.42 C ATOM 604 CD ARG A 41 11.840 28.055 -42.599 1.00 12.15 C ATOM 605 NE ARG A 41 13.284 28.126 -42.395 1.00 63.24 N ATOM 606 CZ ARG A 41 14.122 28.682 -43.263 1.00 40.42 C ATOM 607 NH1 ARG A 41 13.661 29.214 -44.387 1.00 2.32 N ATOM 608 NH2 ARG A 41 15.424 28.708 -43.007 1.00 52.14 N ATOM 0 H ARG A 41 8.924 24.911 -40.673 1.00 30.21 H new ATOM 0 HA ARG A 41 11.545 23.931 -40.530 1.00 23.55 H new ATOM 0 HB2 ARG A 41 12.772 26.110 -40.693 1.00 63.24 H new ATOM 0 HB3 ARG A 41 12.186 25.506 -42.230 1.00 63.24 H new ATOM 0 HG2 ARG A 41 10.120 27.042 -41.808 1.00 14.42 H new ATOM 0 HG3 ARG A 41 11.119 27.811 -40.591 1.00 14.42 H new ATOM 0 HD2 ARG A 41 11.633 27.614 -43.574 1.00 12.15 H new ATOM 0 HD3 ARG A 41 11.425 29.063 -42.610 1.00 12.15 H new ATOM 0 HE ARG A 41 13.670 27.727 -41.539 1.00 63.24 H new ATOM 0 HH11 ARG A 41 12.661 29.197 -44.587 1.00 2.32 H new ATOM 0 HH12 ARG A 41 14.307 29.640 -45.052 1.00 2.32 H new ATOM 0 HH21 ARG A 41 15.782 28.301 -42.143 1.00 52.14 H new ATOM 0 HH22 ARG A 41 16.067 29.135 -43.674 1.00 52.14 H new ATOM 622 N LEU A 42 11.459 24.662 -38.165 1.00 44.33 N ATOM 623 CA LEU A 42 11.329 24.987 -36.749 1.00 54.41 C ATOM 624 C LEU A 42 12.621 24.681 -35.998 1.00 75.45 C ATOM 625 O LEU A 42 13.297 23.692 -36.282 1.00 72.34 O ATOM 626 CB LEU A 42 10.168 24.205 -36.131 1.00 43.32 C ATOM 627 CG LEU A 42 10.011 22.758 -36.597 1.00 71.55 C ATOM 628 CD1 LEU A 42 9.999 21.812 -35.407 1.00 24.52 C ATOM 629 CD2 LEU A 42 8.741 22.597 -37.421 1.00 1.45 C ATOM 0 H LEU A 42 12.100 23.894 -38.364 1.00 44.33 H new ATOM 0 HA LEU A 42 11.126 26.055 -36.664 1.00 54.41 H new ATOM 0 HB2 LEU A 42 10.291 24.206 -35.048 1.00 43.32 H new ATOM 0 HB3 LEU A 42 9.242 24.738 -36.347 1.00 43.32 H new ATOM 0 HG LEU A 42 10.864 22.506 -37.227 1.00 71.55 H new ATOM 0 HD11 LEU A 42 9.886 20.786 -35.759 1.00 24.52 H new ATOM 0 HD12 LEU A 42 10.936 21.906 -34.858 1.00 24.52 H new ATOM 0 HD13 LEU A 42 9.166 22.064 -34.750 1.00 24.52 H new ATOM 0 HD21 LEU A 42 8.646 21.560 -37.744 1.00 1.45 H new ATOM 0 HD22 LEU A 42 7.877 22.869 -36.815 1.00 1.45 H new ATOM 0 HD23 LEU A 42 8.790 23.246 -38.295 1.00 1.45 H new ATOM 641 N LYS A 43 12.957 25.534 -35.037 1.00 70.12 N ATOM 642 CA LYS A 43 14.166 25.354 -34.242 1.00 33.51 C ATOM 643 C LYS A 43 13.846 24.679 -32.912 1.00 22.51 C ATOM 644 O LYS A 43 14.669 23.946 -32.361 1.00 42.33 O ATOM 645 CB LYS A 43 14.842 26.703 -33.991 1.00 43.24 C ATOM 646 CG LYS A 43 14.155 27.539 -32.926 1.00 5.44 C ATOM 647 CD LYS A 43 14.765 27.304 -31.554 1.00 32.04 C ATOM 648 CE LYS A 43 15.743 28.408 -31.181 1.00 70.44 C ATOM 649 NZ LYS A 43 16.165 28.317 -29.756 1.00 52.41 N ATOM 0 H LYS A 43 12.409 26.358 -34.789 1.00 70.12 H new ATOM 0 HA LYS A 43 14.847 24.712 -34.802 1.00 33.51 H new ATOM 0 HB2 LYS A 43 15.877 26.532 -33.695 1.00 43.24 H new ATOM 0 HB3 LYS A 43 14.866 27.267 -34.924 1.00 43.24 H new ATOM 0 HG2 LYS A 43 14.234 28.595 -33.184 1.00 5.44 H new ATOM 0 HG3 LYS A 43 13.093 27.295 -32.900 1.00 5.44 H new ATOM 0 HD2 LYS A 43 13.973 27.251 -30.807 1.00 32.04 H new ATOM 0 HD3 LYS A 43 15.279 26.343 -31.543 1.00 32.04 H new ATOM 0 HE2 LYS A 43 16.621 28.348 -31.824 1.00 70.44 H new ATOM 0 HE3 LYS A 43 15.281 29.379 -31.362 1.00 70.44 H new ATOM 0 HZ1 LYS A 43 16.831 29.086 -29.541 1.00 52.41 H new ATOM 0 HZ2 LYS A 43 15.331 28.400 -29.141 1.00 52.41 H new ATOM 0 HZ3 LYS A 43 16.629 27.401 -29.589 1.00 52.41 H new ATOM 663 N THR A 44 12.645 24.928 -32.400 1.00 52.20 N ATOM 664 CA THR A 44 12.217 24.345 -31.135 1.00 74.41 C ATOM 665 C THR A 44 11.056 23.378 -31.341 1.00 22.43 C ATOM 666 O THR A 44 11.023 22.297 -30.752 1.00 20.12 O ATOM 667 CB THR A 44 11.792 25.432 -30.130 1.00 21.21 C ATOM 668 OG1 THR A 44 11.377 24.827 -28.900 1.00 64.11 O ATOM 669 CG2 THR A 44 10.659 26.276 -30.693 1.00 0.52 C ATOM 0 H THR A 44 11.951 25.530 -32.843 1.00 52.20 H new ATOM 0 HA THR A 44 13.072 23.803 -30.732 1.00 74.41 H new ATOM 0 HB THR A 44 12.649 26.079 -29.945 1.00 21.21 H new ATOM 0 HG1 THR A 44 11.110 25.525 -28.266 1.00 64.11 H new ATOM 0 HG21 THR A 44 10.376 27.037 -29.966 1.00 0.52 H new ATOM 0 HG22 THR A 44 10.987 26.759 -31.614 1.00 0.52 H new ATOM 0 HG23 THR A 44 9.800 25.638 -30.904 1.00 0.52 H new ATOM 677 N LYS A 45 10.105 23.772 -32.180 1.00 41.14 N ATOM 678 CA LYS A 45 8.943 22.940 -32.466 1.00 74.31 C ATOM 679 C LYS A 45 7.984 23.651 -33.416 1.00 1.33 C ATOM 680 O LYS A 45 7.319 23.014 -34.232 1.00 41.31 O ATOM 681 CB LYS A 45 8.217 22.578 -31.168 1.00 51.41 C ATOM 682 CG LYS A 45 6.818 22.027 -31.386 1.00 44.53 C ATOM 683 CD LYS A 45 6.158 21.645 -30.072 1.00 43.31 C ATOM 684 CE LYS A 45 5.328 20.379 -30.213 1.00 22.41 C ATOM 685 NZ LYS A 45 4.407 20.188 -29.059 1.00 30.14 N ATOM 0 H LYS A 45 10.116 24.664 -32.675 1.00 41.14 H new ATOM 0 HA LYS A 45 9.292 22.026 -32.947 1.00 74.31 H new ATOM 0 HB2 LYS A 45 8.808 21.841 -30.625 1.00 51.41 H new ATOM 0 HB3 LYS A 45 8.155 23.465 -30.537 1.00 51.41 H new ATOM 0 HG2 LYS A 45 6.208 22.772 -31.897 1.00 44.53 H new ATOM 0 HG3 LYS A 45 6.867 21.154 -32.037 1.00 44.53 H new ATOM 0 HD2 LYS A 45 6.922 21.497 -29.309 1.00 43.31 H new ATOM 0 HD3 LYS A 45 5.522 22.462 -29.732 1.00 43.31 H new ATOM 0 HE2 LYS A 45 4.749 20.425 -31.136 1.00 22.41 H new ATOM 0 HE3 LYS A 45 5.991 19.518 -30.295 1.00 22.41 H new ATOM 0 HZ1 LYS A 45 3.859 19.314 -29.193 1.00 30.14 H new ATOM 0 HZ2 LYS A 45 4.960 20.118 -28.181 1.00 30.14 H new ATOM 0 HZ3 LYS A 45 3.757 20.998 -28.996 1.00 30.14 H new ATOM 699 N GLN A 46 7.920 24.974 -33.303 1.00 41.03 N ATOM 700 CA GLN A 46 7.043 25.771 -34.153 1.00 62.11 C ATOM 701 C GLN A 46 7.780 26.985 -34.710 1.00 23.53 C ATOM 702 O GLN A 46 8.724 27.484 -34.098 1.00 0.01 O ATOM 703 CB GLN A 46 5.811 26.224 -33.368 1.00 71.30 C ATOM 704 CG GLN A 46 6.145 27.021 -32.118 1.00 2.41 C ATOM 705 CD GLN A 46 5.724 28.474 -32.223 1.00 4.03 C ATOM 706 OE1 GLN A 46 6.552 29.381 -32.124 1.00 72.31 O ATOM 707 NE2 GLN A 46 4.432 28.703 -32.424 1.00 1.30 N ATOM 0 H GLN A 46 8.464 25.516 -32.632 1.00 41.03 H new ATOM 0 HA GLN A 46 6.724 25.148 -34.988 1.00 62.11 H new ATOM 0 HB2 GLN A 46 5.180 26.830 -34.017 1.00 71.30 H new ATOM 0 HB3 GLN A 46 5.228 25.347 -33.085 1.00 71.30 H new ATOM 0 HG2 GLN A 46 5.653 26.565 -31.259 1.00 2.41 H new ATOM 0 HG3 GLN A 46 7.218 26.970 -31.935 1.00 2.41 H new ATOM 0 HE21 GLN A 46 3.781 27.921 -32.500 1.00 1.30 H new ATOM 0 HE22 GLN A 46 4.090 29.661 -32.503 1.00 1.30 H new ATOM 716 N ALA A 47 7.343 27.454 -35.874 1.00 21.52 N ATOM 717 CA ALA A 47 7.960 28.610 -36.512 1.00 24.50 C ATOM 718 C ALA A 47 7.274 28.939 -37.833 1.00 71.01 C ATOM 719 O ALA A 47 6.491 29.885 -37.917 1.00 75.14 O ATOM 720 CB ALA A 47 9.445 28.360 -36.734 1.00 73.32 C ATOM 0 H ALA A 47 6.564 27.051 -36.394 1.00 21.52 H new ATOM 0 HA ALA A 47 7.842 29.467 -35.848 1.00 24.50 H new ATOM 0 HB1 ALA A 47 9.893 29.231 -37.211 1.00 73.32 H new ATOM 0 HB2 ALA A 47 9.931 28.181 -35.775 1.00 73.32 H new ATOM 0 HB3 ALA A 47 9.575 27.488 -37.375 1.00 73.32 H new ATOM 726 N ARG A 48 7.573 28.153 -38.862 1.00 44.34 N ATOM 727 CA ARG A 48 6.986 28.363 -40.180 1.00 42.31 C ATOM 728 C ARG A 48 6.218 27.126 -40.636 1.00 51.44 C ATOM 729 O ARG A 48 6.783 26.038 -40.750 1.00 11.20 O ATOM 730 CB ARG A 48 8.075 28.705 -41.199 1.00 22.13 C ATOM 731 CG ARG A 48 7.970 30.117 -41.752 1.00 65.41 C ATOM 732 CD ARG A 48 9.158 30.457 -42.639 1.00 71.21 C ATOM 733 NE ARG A 48 8.968 31.720 -43.347 1.00 70.23 N ATOM 734 CZ ARG A 48 8.244 31.840 -44.455 1.00 22.33 C ATOM 735 NH1 ARG A 48 7.645 30.779 -44.977 1.00 71.41 N ATOM 736 NH2 ARG A 48 8.118 33.023 -45.042 1.00 2.14 N ATOM 0 H ARG A 48 8.218 27.365 -38.808 1.00 44.34 H new ATOM 0 HA ARG A 48 6.289 29.198 -40.111 1.00 42.31 H new ATOM 0 HB2 ARG A 48 9.051 28.579 -40.731 1.00 22.13 H new ATOM 0 HB3 ARG A 48 8.024 27.996 -42.025 1.00 22.13 H new ATOM 0 HG2 ARG A 48 7.047 30.218 -42.323 1.00 65.41 H new ATOM 0 HG3 ARG A 48 7.914 30.829 -40.928 1.00 65.41 H new ATOM 0 HD2 ARG A 48 10.060 30.515 -42.030 1.00 71.21 H new ATOM 0 HD3 ARG A 48 9.312 29.656 -43.362 1.00 71.21 H new ATOM 0 HE ARG A 48 9.415 32.556 -42.971 1.00 70.23 H new ATOM 0 HH11 ARG A 48 7.739 29.868 -44.528 1.00 71.41 H new ATOM 0 HH12 ARG A 48 7.090 30.874 -45.827 1.00 71.41 H new ATOM 0 HH21 ARG A 48 8.577 33.842 -44.643 1.00 2.14 H new ATOM 0 HH22 ARG A 48 7.562 33.114 -45.892 1.00 2.14 H new ATOM 750 N CYS A 49 4.926 27.301 -40.896 1.00 64.11 N ATOM 751 CA CYS A 49 4.079 26.200 -41.339 1.00 4.11 C ATOM 752 C CYS A 49 2.883 26.719 -42.131 1.00 14.14 C ATOM 753 O CYS A 49 2.735 27.924 -42.334 1.00 4.21 O ATOM 754 CB CYS A 49 3.596 25.386 -40.137 1.00 74.02 C ATOM 755 SG CYS A 49 3.770 23.584 -40.341 1.00 52.11 S ATOM 0 H CYS A 49 4.443 28.195 -40.807 1.00 64.11 H new ATOM 0 HA CYS A 49 4.671 25.557 -41.990 1.00 4.11 H new ATOM 0 HB2 CYS A 49 4.154 25.696 -39.254 1.00 74.02 H new ATOM 0 HB3 CYS A 49 2.548 25.620 -39.951 1.00 74.02 H new ATOM 0 HG CYS A 49 3.666 23.004 -39.182 1.00 52.11 H new ATOM 760 N TRP A 50 2.031 25.801 -42.574 1.00 42.41 N ATOM 761 CA TRP A 50 0.847 26.166 -43.343 1.00 51.14 C ATOM 762 C TRP A 50 -0.426 25.806 -42.586 1.00 14.53 C ATOM 763 O TRP A 50 -0.533 24.724 -42.008 1.00 41.24 O ATOM 764 CB TRP A 50 0.861 25.466 -44.703 1.00 61.41 C ATOM 765 CG TRP A 50 1.271 24.026 -44.625 1.00 73.03 C ATOM 766 CD1 TRP A 50 0.450 22.936 -44.683 1.00 53.12 C ATOM 767 CD2 TRP A 50 2.602 23.521 -44.474 1.00 34.45 C ATOM 768 NE1 TRP A 50 1.190 21.784 -44.576 1.00 63.44 N ATOM 769 CE2 TRP A 50 2.513 22.115 -44.448 1.00 21.02 C ATOM 770 CE3 TRP A 50 3.860 24.118 -44.359 1.00 55.30 C ATOM 771 CZ2 TRP A 50 3.635 21.301 -44.311 1.00 15.21 C ATOM 772 CZ3 TRP A 50 4.972 23.309 -44.223 1.00 15.31 C ATOM 773 CH2 TRP A 50 4.853 21.913 -44.201 1.00 5.24 C ATOM 0 H TRP A 50 2.138 24.799 -42.414 1.00 42.41 H new ATOM 0 HA TRP A 50 0.863 27.245 -43.497 1.00 51.14 H new ATOM 0 HB2 TRP A 50 -0.132 25.530 -45.147 1.00 61.41 H new ATOM 0 HB3 TRP A 50 1.543 25.995 -45.369 1.00 61.41 H new ATOM 0 HD1 TRP A 50 -0.623 22.974 -44.796 1.00 53.12 H new ATOM 0 HE1 TRP A 50 0.815 20.835 -44.590 1.00 63.44 H new ATOM 0 HE3 TRP A 50 3.962 25.193 -44.376 1.00 55.30 H new ATOM 0 HZ2 TRP A 50 3.546 20.225 -44.292 1.00 15.21 H new ATOM 0 HZ3 TRP A 50 5.949 23.760 -44.132 1.00 15.31 H new ATOM 0 HH2 TRP A 50 5.741 21.308 -44.095 1.00 5.24 H new ATOM 784 N LYS A 51 -1.391 26.720 -42.591 1.00 51.23 N ATOM 785 CA LYS A 51 -2.659 26.499 -41.906 1.00 2.22 C ATOM 786 C LYS A 51 -3.508 25.473 -42.649 1.00 64.32 C ATOM 787 O LYS A 51 -3.790 25.631 -43.836 1.00 54.32 O ATOM 788 CB LYS A 51 -3.429 27.816 -41.776 1.00 65.45 C ATOM 789 CG LYS A 51 -2.605 28.946 -41.184 1.00 31.24 C ATOM 790 CD LYS A 51 -2.219 28.658 -39.742 1.00 52.14 C ATOM 791 CE LYS A 51 -1.313 29.743 -39.181 1.00 21.11 C ATOM 792 NZ LYS A 51 0.106 29.547 -39.590 1.00 14.14 N ATOM 0 H LYS A 51 -1.319 27.622 -43.062 1.00 51.23 H new ATOM 0 HA LYS A 51 -2.442 26.112 -40.910 1.00 2.22 H new ATOM 0 HB2 LYS A 51 -3.788 28.116 -42.761 1.00 65.45 H new ATOM 0 HB3 LYS A 51 -4.308 27.653 -41.152 1.00 65.45 H new ATOM 0 HG2 LYS A 51 -1.705 29.092 -41.781 1.00 31.24 H new ATOM 0 HG3 LYS A 51 -3.173 29.875 -41.231 1.00 31.24 H new ATOM 0 HD2 LYS A 51 -3.119 28.582 -39.131 1.00 52.14 H new ATOM 0 HD3 LYS A 51 -1.713 27.694 -39.685 1.00 52.14 H new ATOM 0 HE2 LYS A 51 -1.659 30.718 -39.524 1.00 21.11 H new ATOM 0 HE3 LYS A 51 -1.380 29.746 -38.093 1.00 21.11 H new ATOM 0 HZ1 LYS A 51 0.691 30.307 -39.188 1.00 14.14 H new ATOM 0 HZ2 LYS A 51 0.444 28.628 -39.241 1.00 14.14 H new ATOM 0 HZ3 LYS A 51 0.175 29.570 -40.627 1.00 14.14 H new ATOM 806 N GLU A 52 -3.912 24.422 -41.942 1.00 65.22 N ATOM 807 CA GLU A 52 -4.729 23.371 -42.537 1.00 23.44 C ATOM 808 C GLU A 52 -6.074 23.923 -42.999 1.00 11.02 C ATOM 809 O GLU A 52 -6.790 23.282 -43.769 1.00 13.45 O ATOM 810 CB GLU A 52 -4.948 22.236 -41.534 1.00 13.03 C ATOM 811 CG GLU A 52 -5.653 21.028 -42.126 1.00 72.45 C ATOM 812 CD GLU A 52 -6.921 20.666 -41.377 1.00 23.21 C ATOM 813 OE1 GLU A 52 -7.983 21.238 -41.698 1.00 52.43 O ATOM 814 OE2 GLU A 52 -6.851 19.811 -40.469 1.00 44.04 O ATOM 0 H GLU A 52 -3.687 24.276 -40.958 1.00 65.22 H new ATOM 0 HA GLU A 52 -4.198 22.981 -43.406 1.00 23.44 H new ATOM 0 HB2 GLU A 52 -3.983 21.924 -41.135 1.00 13.03 H new ATOM 0 HB3 GLU A 52 -5.533 22.612 -40.695 1.00 13.03 H new ATOM 0 HG2 GLU A 52 -5.897 21.230 -43.169 1.00 72.45 H new ATOM 0 HG3 GLU A 52 -4.974 20.175 -42.117 1.00 72.45 H new ATOM 821 N LYS A 53 -6.412 25.117 -42.523 1.00 23.32 N ATOM 822 CA LYS A 53 -7.670 25.758 -42.886 1.00 62.10 C ATOM 823 C LYS A 53 -7.607 26.316 -44.304 1.00 63.43 C ATOM 824 O LYS A 53 -8.579 26.240 -45.054 1.00 74.21 O ATOM 825 CB LYS A 53 -7.997 26.881 -41.899 1.00 73.22 C ATOM 826 CG LYS A 53 -6.925 27.953 -41.820 1.00 42.35 C ATOM 827 CD LYS A 53 -6.723 28.436 -40.394 1.00 3.20 C ATOM 828 CE LYS A 53 -5.866 29.692 -40.347 1.00 25.23 C ATOM 829 NZ LYS A 53 -6.541 30.797 -39.613 1.00 12.42 N ATOM 0 H LYS A 53 -5.831 25.660 -41.884 1.00 23.32 H new ATOM 0 HA LYS A 53 -8.457 25.005 -42.845 1.00 62.10 H new ATOM 0 HB2 LYS A 53 -8.941 27.344 -42.188 1.00 73.22 H new ATOM 0 HB3 LYS A 53 -8.143 26.451 -40.908 1.00 73.22 H new ATOM 0 HG2 LYS A 53 -5.986 27.559 -42.208 1.00 42.35 H new ATOM 0 HG3 LYS A 53 -7.204 28.795 -42.454 1.00 42.35 H new ATOM 0 HD2 LYS A 53 -7.692 28.638 -39.936 1.00 3.20 H new ATOM 0 HD3 LYS A 53 -6.250 27.649 -39.806 1.00 3.20 H new ATOM 0 HE2 LYS A 53 -4.915 29.465 -39.866 1.00 25.23 H new ATOM 0 HE3 LYS A 53 -5.640 30.016 -41.363 1.00 25.23 H new ATOM 0 HZ1 LYS A 53 -5.925 31.635 -39.603 1.00 12.42 H new ATOM 0 HZ2 LYS A 53 -7.437 31.032 -40.086 1.00 12.42 H new ATOM 0 HZ3 LYS A 53 -6.734 30.498 -38.636 1.00 12.42 H new ATOM 843 N GLU A 54 -6.456 26.874 -44.665 1.00 45.12 N ATOM 844 CA GLU A 54 -6.267 27.443 -45.994 1.00 50.53 C ATOM 845 C GLU A 54 -5.441 26.510 -46.874 1.00 62.41 C ATOM 846 O GLU A 54 -5.321 26.720 -48.081 1.00 51.12 O ATOM 847 CB GLU A 54 -5.582 28.808 -45.896 1.00 52.33 C ATOM 848 CG GLU A 54 -6.458 29.886 -45.279 1.00 61.22 C ATOM 849 CD GLU A 54 -6.133 31.272 -45.801 1.00 64.22 C ATOM 850 OE1 GLU A 54 -5.923 31.410 -47.025 1.00 2.14 O ATOM 851 OE2 GLU A 54 -6.087 32.218 -44.987 1.00 74.51 O ATOM 0 H GLU A 54 -5.641 26.944 -44.056 1.00 45.12 H new ATOM 0 HA GLU A 54 -7.249 27.569 -46.450 1.00 50.53 H new ATOM 0 HB2 GLU A 54 -4.673 28.707 -45.303 1.00 52.33 H new ATOM 0 HB3 GLU A 54 -5.278 29.125 -46.894 1.00 52.33 H new ATOM 0 HG2 GLU A 54 -7.504 29.660 -45.485 1.00 61.22 H new ATOM 0 HG3 GLU A 54 -6.336 29.872 -44.196 1.00 61.22 H new ATOM 858 N PHE A 55 -4.872 25.477 -46.260 1.00 51.32 N ATOM 859 CA PHE A 55 -4.056 24.511 -46.986 1.00 44.41 C ATOM 860 C PHE A 55 -4.515 23.085 -46.698 1.00 12.21 C ATOM 861 O PHE A 55 -4.409 22.586 -45.577 1.00 43.24 O ATOM 862 CB PHE A 55 -2.582 24.671 -46.607 1.00 63.32 C ATOM 863 CG PHE A 55 -1.798 25.500 -47.584 1.00 10.22 C ATOM 864 CD1 PHE A 55 -2.015 26.865 -47.684 1.00 43.01 C ATOM 865 CD2 PHE A 55 -0.844 24.915 -48.401 1.00 53.20 C ATOM 866 CE1 PHE A 55 -1.295 27.630 -48.582 1.00 54.35 C ATOM 867 CE2 PHE A 55 -0.122 25.676 -49.301 1.00 64.51 C ATOM 868 CZ PHE A 55 -0.347 27.035 -49.391 1.00 42.11 C ATOM 0 H PHE A 55 -4.961 25.288 -45.262 1.00 51.32 H new ATOM 0 HA PHE A 55 -4.173 24.702 -48.053 1.00 44.41 H new ATOM 0 HB2 PHE A 55 -2.517 25.129 -45.620 1.00 63.32 H new ATOM 0 HB3 PHE A 55 -2.125 23.684 -46.532 1.00 63.32 H new ATOM 0 HD1 PHE A 55 -2.755 27.336 -47.054 1.00 43.01 H new ATOM 0 HD2 PHE A 55 -0.663 23.852 -48.334 1.00 53.20 H new ATOM 0 HE1 PHE A 55 -1.474 28.693 -48.651 1.00 54.35 H new ATOM 0 HE2 PHE A 55 0.618 25.208 -49.933 1.00 64.51 H new ATOM 0 HZ PHE A 55 0.217 27.632 -50.093 1.00 42.11 H new ATOM 878 N PRO A 56 -5.040 22.413 -47.733 1.00 64.40 N ATOM 879 CA PRO A 56 -5.526 21.035 -47.617 1.00 33.32 C ATOM 880 C PRO A 56 -4.393 20.035 -47.415 1.00 30.33 C ATOM 881 O PRO A 56 -4.594 18.960 -46.851 1.00 14.01 O ATOM 882 CB PRO A 56 -6.222 20.790 -48.958 1.00 15.10 C ATOM 883 CG PRO A 56 -5.561 21.730 -49.905 1.00 42.52 C ATOM 884 CD PRO A 56 -5.197 22.945 -49.097 1.00 13.12 C ATOM 0 HA PRO A 56 -6.177 20.905 -46.753 1.00 33.32 H new ATOM 0 HB2 PRO A 56 -6.106 19.756 -49.281 1.00 15.10 H new ATOM 0 HB3 PRO A 56 -7.292 20.984 -48.890 1.00 15.10 H new ATOM 0 HG2 PRO A 56 -4.675 21.277 -50.349 1.00 42.52 H new ATOM 0 HG3 PRO A 56 -6.230 21.993 -50.725 1.00 42.52 H new ATOM 0 HD2 PRO A 56 -4.277 23.406 -49.457 1.00 13.12 H new ATOM 0 HD3 PRO A 56 -5.975 23.707 -49.144 1.00 13.12 H new ATOM 892 N ASN A 57 -3.201 20.396 -47.878 1.00 51.45 N ATOM 893 CA ASN A 57 -2.035 19.530 -47.748 1.00 73.13 C ATOM 894 C ASN A 57 -1.733 19.242 -46.281 1.00 22.31 C ATOM 895 O ASN A 57 -1.346 18.130 -45.923 1.00 72.52 O ATOM 896 CB ASN A 57 -0.818 20.174 -48.415 1.00 0.35 C ATOM 897 CG ASN A 57 -0.360 19.412 -49.643 1.00 24.35 C ATOM 898 OD1 ASN A 57 -0.285 19.966 -50.739 1.00 43.21 O ATOM 899 ND2 ASN A 57 -0.051 18.133 -49.463 1.00 64.33 N ATOM 0 H ASN A 57 -3.017 21.283 -48.347 1.00 51.45 H new ATOM 0 HA ASN A 57 -2.256 18.586 -48.247 1.00 73.13 H new ATOM 0 HB2 ASN A 57 -1.061 21.199 -48.697 1.00 0.35 H new ATOM 0 HB3 ASN A 57 0.001 20.227 -47.697 1.00 0.35 H new ATOM 0 HD21 ASN A 57 0.264 17.568 -50.252 1.00 64.33 H new ATOM 0 HD22 ASN A 57 -0.128 17.715 -48.536 1.00 64.33 H new ATOM 906 N ALA A 58 -1.912 20.252 -45.436 1.00 75.30 N ATOM 907 CA ALA A 58 -1.662 20.106 -44.008 1.00 4.45 C ATOM 908 C ALA A 58 -2.472 18.955 -43.422 1.00 64.42 C ATOM 909 O ALA A 58 -1.950 18.137 -42.664 1.00 2.35 O ATOM 910 CB ALA A 58 -1.984 21.404 -43.281 1.00 22.45 C ATOM 0 H ALA A 58 -2.229 21.180 -45.716 1.00 75.30 H new ATOM 0 HA ALA A 58 -0.605 19.877 -43.872 1.00 4.45 H new ATOM 0 HB1 ALA A 58 -1.793 21.281 -42.215 1.00 22.45 H new ATOM 0 HB2 ALA A 58 -1.357 22.205 -43.672 1.00 22.45 H new ATOM 0 HB3 ALA A 58 -3.033 21.656 -43.435 1.00 22.45 H new ATOM 916 N LYS A 59 -3.750 18.895 -43.779 1.00 12.53 N ATOM 917 CA LYS A 59 -4.633 17.843 -43.290 1.00 15.42 C ATOM 918 C LYS A 59 -4.217 16.483 -43.841 1.00 2.54 C ATOM 919 O LYS A 59 -4.074 15.518 -43.091 1.00 40.12 O ATOM 920 CB LYS A 59 -6.082 18.142 -43.682 1.00 12.30 C ATOM 921 CG LYS A 59 -6.924 16.896 -43.897 1.00 4.11 C ATOM 922 CD LYS A 59 -7.010 16.057 -42.633 1.00 62.33 C ATOM 923 CE LYS A 59 -6.776 14.583 -42.926 1.00 72.44 C ATOM 924 NZ LYS A 59 -8.048 13.868 -43.226 1.00 40.44 N ATOM 0 H LYS A 59 -4.198 19.563 -44.406 1.00 12.53 H new ATOM 0 HA LYS A 59 -4.555 17.814 -42.203 1.00 15.42 H new ATOM 0 HB2 LYS A 59 -6.542 18.751 -42.904 1.00 12.30 H new ATOM 0 HB3 LYS A 59 -6.087 18.736 -44.596 1.00 12.30 H new ATOM 0 HG2 LYS A 59 -7.927 17.183 -44.213 1.00 4.11 H new ATOM 0 HG3 LYS A 59 -6.495 16.300 -44.702 1.00 4.11 H new ATOM 0 HD2 LYS A 59 -6.272 16.407 -41.911 1.00 62.33 H new ATOM 0 HD3 LYS A 59 -7.990 16.187 -42.175 1.00 62.33 H new ATOM 0 HE2 LYS A 59 -6.096 14.484 -43.772 1.00 72.44 H new ATOM 0 HE3 LYS A 59 -6.290 14.115 -42.070 1.00 72.44 H new ATOM 0 HZ1 LYS A 59 -7.846 12.866 -43.420 1.00 40.44 H new ATOM 0 HZ2 LYS A 59 -8.688 13.940 -42.409 1.00 40.44 H new ATOM 0 HZ3 LYS A 59 -8.500 14.298 -44.058 1.00 40.44 H new ATOM 938 N GLU A 60 -4.022 16.416 -45.154 1.00 52.20 N ATOM 939 CA GLU A 60 -3.621 15.174 -45.804 1.00 31.15 C ATOM 940 C GLU A 60 -2.321 14.643 -45.207 1.00 21.05 C ATOM 941 O GLU A 60 -2.207 13.457 -44.894 1.00 65.12 O ATOM 942 CB GLU A 60 -3.453 15.391 -47.309 1.00 22.42 C ATOM 943 CG GLU A 60 -4.355 14.508 -48.155 1.00 44.14 C ATOM 944 CD GLU A 60 -3.666 13.235 -48.609 1.00 52.51 C ATOM 945 OE1 GLU A 60 -2.878 13.300 -49.576 1.00 0.43 O ATOM 946 OE2 GLU A 60 -3.916 12.175 -47.998 1.00 45.35 O ATOM 0 H GLU A 60 -4.135 17.207 -45.788 1.00 52.20 H new ATOM 0 HA GLU A 60 -4.406 14.436 -45.636 1.00 31.15 H new ATOM 0 HB2 GLU A 60 -3.659 16.436 -47.542 1.00 22.42 H new ATOM 0 HB3 GLU A 60 -2.415 15.202 -47.581 1.00 22.42 H new ATOM 0 HG2 GLU A 60 -5.246 14.250 -47.582 1.00 44.14 H new ATOM 0 HG3 GLU A 60 -4.689 15.067 -49.029 1.00 44.14 H new ATOM 953 N LEU A 61 -1.343 15.529 -45.051 1.00 72.23 N ATOM 954 CA LEU A 61 -0.050 15.151 -44.492 1.00 61.32 C ATOM 955 C LEU A 61 -0.189 14.733 -43.032 1.00 10.12 C ATOM 956 O LEU A 61 0.415 13.753 -42.595 1.00 1.11 O ATOM 957 CB LEU A 61 0.938 16.312 -44.610 1.00 42.55 C ATOM 958 CG LEU A 61 1.194 16.835 -46.025 1.00 14.14 C ATOM 959 CD1 LEU A 61 1.546 18.314 -45.991 1.00 43.05 C ATOM 960 CD2 LEU A 61 2.301 16.036 -46.697 1.00 34.14 C ATOM 0 H LEU A 61 -1.421 16.514 -45.304 1.00 72.23 H new ATOM 0 HA LEU A 61 0.329 14.301 -45.060 1.00 61.32 H new ATOM 0 HB2 LEU A 61 0.572 17.138 -44.000 1.00 42.55 H new ATOM 0 HB3 LEU A 61 1.890 15.997 -44.183 1.00 42.55 H new ATOM 0 HG LEU A 61 0.281 16.713 -46.608 1.00 14.14 H new ATOM 0 HD11 LEU A 61 1.725 18.669 -47.006 1.00 43.05 H new ATOM 0 HD12 LEU A 61 0.721 18.874 -45.551 1.00 43.05 H new ATOM 0 HD13 LEU A 61 2.445 18.460 -45.392 1.00 43.05 H new ATOM 0 HD21 LEU A 61 2.469 16.422 -47.702 1.00 34.14 H new ATOM 0 HD22 LEU A 61 3.219 16.125 -46.116 1.00 34.14 H new ATOM 0 HD23 LEU A 61 2.009 14.987 -46.755 1.00 34.14 H new ATOM 972 N CYS A 62 -0.991 15.482 -42.282 1.00 24.34 N ATOM 973 CA CYS A 62 -1.212 15.189 -40.871 1.00 5.25 C ATOM 974 C CYS A 62 -1.715 13.761 -40.683 1.00 54.04 C ATOM 975 O CYS A 62 -1.213 13.020 -39.838 1.00 74.22 O ATOM 976 CB CYS A 62 -2.215 16.178 -40.274 1.00 53.13 C ATOM 977 SG CYS A 62 -1.461 17.462 -39.226 1.00 5.25 S ATOM 0 H CYS A 62 -1.498 16.296 -42.628 1.00 24.34 H new ATOM 0 HA CYS A 62 -0.259 15.290 -40.352 1.00 5.25 H new ATOM 0 HB2 CYS A 62 -2.760 16.660 -41.085 1.00 53.13 H new ATOM 0 HB3 CYS A 62 -2.946 15.626 -39.684 1.00 53.13 H new ATOM 0 HG CYS A 62 -0.233 17.134 -38.953 1.00 5.25 H new ATOM 982 N PHE A 63 -2.711 13.382 -41.478 1.00 64.22 N ATOM 983 CA PHE A 63 -3.283 12.043 -41.400 1.00 54.03 C ATOM 984 C PHE A 63 -2.332 11.009 -41.996 1.00 55.12 C ATOM 985 O PHE A 63 -2.249 9.878 -41.518 1.00 14.20 O ATOM 986 CB PHE A 63 -4.627 11.997 -42.130 1.00 53.05 C ATOM 987 CG PHE A 63 -5.794 11.729 -41.223 1.00 23.30 C ATOM 988 CD1 PHE A 63 -5.969 12.465 -40.062 1.00 61.13 C ATOM 989 CD2 PHE A 63 -6.715 10.741 -41.531 1.00 31.12 C ATOM 990 CE1 PHE A 63 -7.041 12.219 -39.225 1.00 41.32 C ATOM 991 CE2 PHE A 63 -7.789 10.491 -40.698 1.00 14.13 C ATOM 992 CZ PHE A 63 -7.953 11.232 -39.544 1.00 1.21 C ATOM 0 H PHE A 63 -3.138 13.983 -42.183 1.00 64.22 H new ATOM 0 HA PHE A 63 -3.440 11.803 -40.348 1.00 54.03 H new ATOM 0 HB2 PHE A 63 -4.786 12.946 -42.642 1.00 53.05 H new ATOM 0 HB3 PHE A 63 -4.588 11.224 -42.897 1.00 53.05 H new ATOM 0 HD1 PHE A 63 -5.260 13.239 -39.808 1.00 61.13 H new ATOM 0 HD2 PHE A 63 -6.592 10.159 -42.433 1.00 31.12 H new ATOM 0 HE1 PHE A 63 -7.165 12.798 -38.322 1.00 41.32 H new ATOM 0 HE2 PHE A 63 -8.499 9.717 -40.949 1.00 14.13 H new ATOM 0 HZ PHE A 63 -8.793 11.040 -38.892 1.00 1.21 H new ATOM 1002 N ALA A 64 -1.617 11.406 -43.044 1.00 34.03 N ATOM 1003 CA ALA A 64 -0.671 10.515 -43.705 1.00 14.55 C ATOM 1004 C ALA A 64 0.507 10.191 -42.792 1.00 53.42 C ATOM 1005 O ALA A 64 1.082 9.107 -42.868 1.00 23.11 O ATOM 1006 CB ALA A 64 -0.180 11.137 -45.003 1.00 52.34 C ATOM 0 H ALA A 64 -1.675 12.338 -43.453 1.00 34.03 H new ATOM 0 HA ALA A 64 -1.186 9.582 -43.934 1.00 14.55 H new ATOM 0 HB1 ALA A 64 0.526 10.461 -45.486 1.00 52.34 H new ATOM 0 HB2 ALA A 64 -1.027 11.312 -45.666 1.00 52.34 H new ATOM 0 HB3 ALA A 64 0.314 12.085 -44.788 1.00 52.34 H new ATOM 1012 N ASN A 65 0.861 11.140 -41.931 1.00 35.22 N ATOM 1013 CA ASN A 65 1.972 10.955 -41.004 1.00 53.05 C ATOM 1014 C ASN A 65 1.831 9.641 -40.242 1.00 65.00 C ATOM 1015 O ASN A 65 0.768 9.333 -39.704 1.00 13.35 O ATOM 1016 CB ASN A 65 2.042 12.124 -40.020 1.00 33.02 C ATOM 1017 CG ASN A 65 2.698 11.737 -38.709 1.00 5.02 C ATOM 1018 OD1 ASN A 65 3.922 11.774 -38.580 1.00 2.41 O ATOM 1019 ND2 ASN A 65 1.885 11.362 -37.728 1.00 5.31 N ATOM 0 H ASN A 65 0.395 12.044 -41.856 1.00 35.22 H new ATOM 0 HA ASN A 65 2.895 10.921 -41.583 1.00 53.05 H new ATOM 0 HB2 ASN A 65 2.598 12.944 -40.473 1.00 33.02 H new ATOM 0 HB3 ASN A 65 1.035 12.492 -39.825 1.00 33.02 H new ATOM 0 HD21 ASN A 65 2.269 11.090 -36.823 1.00 5.31 H new ATOM 0 HD22 ASN A 65 0.876 11.346 -37.879 1.00 5.31 H new ATOM 1026 N CYS A 66 2.913 8.870 -40.200 1.00 34.51 N ATOM 1027 CA CYS A 66 2.912 7.589 -39.504 1.00 31.51 C ATOM 1028 C CYS A 66 4.334 7.064 -39.329 1.00 22.13 C ATOM 1029 O CYS A 66 5.267 7.486 -40.013 1.00 32.21 O ATOM 1030 CB CYS A 66 2.071 6.567 -40.272 1.00 51.33 C ATOM 1031 SG CYS A 66 0.424 6.269 -39.553 1.00 52.05 S ATOM 0 H CYS A 66 3.801 9.110 -40.640 1.00 34.51 H new ATOM 0 HA CYS A 66 2.475 7.741 -38.517 1.00 31.51 H new ATOM 0 HB2 CYS A 66 1.950 6.910 -41.299 1.00 51.33 H new ATOM 0 HB3 CYS A 66 2.614 5.623 -40.313 1.00 51.33 H new ATOM 1036 N PRO A 67 4.506 6.121 -38.390 1.00 55.13 N ATOM 1037 CA PRO A 67 5.810 5.518 -38.103 1.00 63.44 C ATOM 1038 C PRO A 67 6.294 4.618 -39.235 1.00 62.34 C ATOM 1039 O PRO A 67 5.549 4.282 -40.156 1.00 13.20 O ATOM 1040 CB PRO A 67 5.550 4.694 -36.840 1.00 1.04 C ATOM 1041 CG PRO A 67 4.093 4.387 -36.881 1.00 31.10 C ATOM 1042 CD PRO A 67 3.439 5.571 -37.537 1.00 54.13 C ATOM 0 HA PRO A 67 6.589 6.271 -37.985 1.00 63.44 H new ATOM 0 HB2 PRO A 67 6.147 3.782 -36.833 1.00 1.04 H new ATOM 0 HB3 PRO A 67 5.812 5.253 -35.942 1.00 1.04 H new ATOM 0 HG2 PRO A 67 3.902 3.474 -37.445 1.00 31.10 H new ATOM 0 HG3 PRO A 67 3.699 4.230 -35.877 1.00 31.10 H new ATOM 0 HD2 PRO A 67 2.568 5.276 -38.123 1.00 54.13 H new ATOM 0 HD3 PRO A 67 3.097 6.299 -36.802 1.00 54.13 H new ATOM 1050 N PRO A 68 7.572 4.216 -39.168 1.00 22.01 N ATOM 1051 CA PRO A 68 8.184 3.348 -40.179 1.00 53.40 C ATOM 1052 C PRO A 68 7.632 1.928 -40.134 1.00 22.52 C ATOM 1053 O PRO A 68 6.681 1.643 -39.405 1.00 21.43 O ATOM 1054 CB PRO A 68 9.668 3.358 -39.804 1.00 53.21 C ATOM 1055 CG PRO A 68 9.688 3.665 -38.347 1.00 2.54 C ATOM 1056 CD PRO A 68 8.518 4.577 -38.099 1.00 45.31 C ATOM 0 HA PRO A 68 7.984 3.698 -41.192 1.00 53.40 H new ATOM 0 HB2 PRO A 68 10.135 2.396 -40.012 1.00 53.21 H new ATOM 0 HB3 PRO A 68 10.215 4.108 -40.374 1.00 53.21 H new ATOM 0 HG2 PRO A 68 9.604 2.754 -37.755 1.00 2.54 H new ATOM 0 HG3 PRO A 68 10.624 4.145 -38.062 1.00 2.54 H new ATOM 0 HD2 PRO A 68 8.087 4.418 -37.110 1.00 45.31 H new ATOM 0 HD3 PRO A 68 8.807 5.626 -38.156 1.00 45.31 H new ATOM 1064 N LEU A 69 8.235 1.039 -40.916 1.00 55.04 N ATOM 1065 CA LEU A 69 7.804 -0.354 -40.965 1.00 52.12 C ATOM 1066 C LEU A 69 8.854 -1.271 -40.347 1.00 3.22 C ATOM 1067 O LEU A 69 8.970 -2.438 -40.720 1.00 13.41 O ATOM 1068 CB LEU A 69 7.531 -0.774 -42.411 1.00 3.43 C ATOM 1069 CG LEU A 69 6.874 0.280 -43.303 1.00 33.31 C ATOM 1070 CD1 LEU A 69 7.930 1.102 -44.025 1.00 15.31 C ATOM 1071 CD2 LEU A 69 5.933 -0.379 -44.302 1.00 22.15 C ATOM 0 H LEU A 69 9.024 1.258 -41.525 1.00 55.04 H new ATOM 0 HA LEU A 69 6.884 -0.444 -40.387 1.00 52.12 H new ATOM 0 HB2 LEU A 69 8.476 -1.069 -42.867 1.00 3.43 H new ATOM 0 HB3 LEU A 69 6.894 -1.658 -42.397 1.00 3.43 H new ATOM 0 HG LEU A 69 6.291 0.950 -42.672 1.00 33.31 H new ATOM 0 HD11 LEU A 69 7.444 1.847 -44.655 1.00 15.31 H new ATOM 0 HD12 LEU A 69 8.564 1.604 -43.294 1.00 15.31 H new ATOM 0 HD13 LEU A 69 8.541 0.446 -44.645 1.00 15.31 H new ATOM 0 HD21 LEU A 69 5.474 0.386 -44.929 1.00 22.15 H new ATOM 0 HD22 LEU A 69 6.495 -1.072 -44.928 1.00 22.15 H new ATOM 0 HD23 LEU A 69 5.156 -0.923 -43.765 1.00 22.15 H new ATOM 1083 N GLU A 70 9.616 -0.734 -39.398 1.00 60.54 N ATOM 1084 CA GLU A 70 10.656 -1.506 -38.728 1.00 11.24 C ATOM 1085 C GLU A 70 10.067 -2.740 -38.051 1.00 73.31 C ATOM 1086 O GLU A 70 10.411 -3.871 -38.393 1.00 73.03 O ATOM 1087 CB GLU A 70 11.377 -0.639 -37.693 1.00 65.53 C ATOM 1088 CG GLU A 70 12.733 -1.187 -37.280 1.00 30.44 C ATOM 1089 CD GLU A 70 13.739 -0.092 -36.982 1.00 33.33 C ATOM 1090 OE1 GLU A 70 13.504 0.689 -36.036 1.00 74.24 O ATOM 1091 OE2 GLU A 70 14.761 -0.017 -37.695 1.00 25.24 O ATOM 0 H GLU A 70 9.533 0.231 -39.077 1.00 60.54 H new ATOM 0 HA GLU A 70 11.372 -1.833 -39.481 1.00 11.24 H new ATOM 0 HB2 GLU A 70 11.508 0.364 -38.099 1.00 65.53 H new ATOM 0 HB3 GLU A 70 10.748 -0.545 -36.808 1.00 65.53 H new ATOM 0 HG2 GLU A 70 12.613 -1.815 -36.397 1.00 30.44 H new ATOM 0 HG3 GLU A 70 13.120 -1.825 -38.075 1.00 30.44 H new