USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 371 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 43 THR OG1 : rot 180:sc= 0.658 USER MOD Set 1.2: A 46 THR OG1 : rot 95:sc= 0.705 USER MOD Set 2.1: A 26 TYR OH : rot -119:sc= 1.27 USER MOD Set 2.2: A 35 SER OG : rot 78:sc= 1.24 USER MOD Single : A 13 GLN : amide:sc= -0.096 X(o=-0.096,f=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -124:sc= 0.145 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.00421 USER MOD Single : A 29 GLN : amide:sc=-0.00675 K(o=-0.0067,f=-0.85) USER MOD Single : A 32 THR OG1 : rot -170:sc= -0.671 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -5:sc= 0.00152 USER MOD Single : A 53 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 54 HIS : no HD1:sc= -0.163 X(o=-0.16,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.547 -5.724 13.950 1.00 0.00 N ATOM 154 CA GLU A 10 9.712 -4.298 14.190 1.00 0.00 C ATOM 155 C GLU A 10 11.142 -3.992 14.643 1.00 0.00 C ATOM 156 O GLU A 10 11.579 -2.838 14.619 1.00 0.00 O ATOM 157 CB GLU A 10 8.652 -3.781 15.193 1.00 0.00 C ATOM 158 CG GLU A 10 9.157 -3.429 16.591 1.00 0.00 C ATOM 159 CD GLU A 10 9.445 -4.633 17.463 1.00 0.00 C ATOM 160 OE1 GLU A 10 8.483 -5.298 17.909 1.00 0.00 O ATOM 161 OE2 GLU A 10 10.633 -4.905 17.722 1.00 0.00 O ATOM 0 HA GLU A 10 9.549 -3.763 13.255 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.181 -2.895 14.767 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.875 -4.539 15.291 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.066 -2.834 16.499 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.415 -2.803 17.087 1.00 0.00 H new ATOM 168 N VAL A 11 11.880 -5.038 15.013 1.00 0.00 N ATOM 169 CA VAL A 11 13.273 -4.891 15.417 1.00 0.00 C ATOM 170 C VAL A 11 14.123 -4.403 14.253 1.00 0.00 C ATOM 171 O VAL A 11 14.962 -3.527 14.423 1.00 0.00 O ATOM 172 CB VAL A 11 13.868 -6.215 15.948 1.00 0.00 C ATOM 173 CG1 VAL A 11 15.356 -6.070 16.235 1.00 0.00 C ATOM 174 CG2 VAL A 11 13.142 -6.665 17.202 1.00 0.00 C ATOM 0 H VAL A 11 11.533 -5.997 15.040 1.00 0.00 H new ATOM 0 HA VAL A 11 13.287 -4.157 16.222 1.00 0.00 H new ATOM 0 HB VAL A 11 13.737 -6.971 15.174 1.00 0.00 H new ATOM 0 HG11 VAL A 11 15.749 -7.016 16.607 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.878 -5.796 15.318 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.508 -5.294 16.985 1.00 0.00 H new ATOM 0 HG21 VAL A 11 13.577 -7.599 17.559 1.00 0.00 H new ATOM 0 HG22 VAL A 11 13.240 -5.901 17.973 1.00 0.00 H new ATOM 0 HG23 VAL A 11 12.087 -6.819 16.976 1.00 0.00 H new ATOM 184 N ARG A 12 13.888 -4.969 13.070 1.00 0.00 N ATOM 185 CA ARG A 12 14.660 -4.615 11.881 1.00 0.00 C ATOM 186 C ARG A 12 14.585 -3.114 11.602 1.00 0.00 C ATOM 187 O ARG A 12 15.610 -2.464 11.404 1.00 0.00 O ATOM 188 CB ARG A 12 14.166 -5.399 10.662 1.00 0.00 C ATOM 189 CG ARG A 12 14.936 -5.087 9.386 1.00 0.00 C ATOM 190 CD ARG A 12 14.444 -5.925 8.214 1.00 0.00 C ATOM 191 NE ARG A 12 13.044 -5.649 7.876 1.00 0.00 N ATOM 192 CZ ARG A 12 12.307 -6.414 7.064 1.00 0.00 C ATOM 193 NH1 ARG A 12 12.845 -7.464 6.461 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.038 -6.115 6.827 1.00 0.00 N ATOM 0 H ARG A 12 13.169 -5.675 12.910 1.00 0.00 H new ATOM 0 HA ARG A 12 15.700 -4.878 12.072 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.242 -6.466 10.871 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.110 -5.180 10.503 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.831 -4.029 9.147 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.998 -5.273 9.547 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.070 -5.730 7.343 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.555 -6.982 8.455 1.00 0.00 H new ATOM 0 HE ARG A 12 12.606 -4.824 8.285 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.827 -7.693 6.615 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.277 -8.043 5.843 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.617 -5.296 7.265 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.483 -6.704 6.206 1.00 0.00 H new ATOM 208 N GLN A 13 13.369 -2.571 11.608 1.00 0.00 N ATOM 209 CA GLN A 13 13.156 -1.154 11.331 1.00 0.00 C ATOM 210 C GLN A 13 13.857 -0.288 12.373 1.00 0.00 C ATOM 211 O GLN A 13 14.509 0.705 12.043 1.00 0.00 O ATOM 212 CB GLN A 13 11.655 -0.838 11.311 1.00 0.00 C ATOM 213 CG GLN A 13 10.889 -1.558 10.210 1.00 0.00 C ATOM 214 CD GLN A 13 9.402 -1.267 10.254 1.00 0.00 C ATOM 215 OE1 GLN A 13 8.924 -0.306 9.653 1.00 0.00 O ATOM 216 NE2 GLN A 13 8.658 -2.098 10.968 1.00 0.00 N ATOM 0 H GLN A 13 12.515 -3.094 11.802 1.00 0.00 H new ATOM 0 HA GLN A 13 13.580 -0.930 10.352 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.224 -1.106 12.276 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.521 0.237 11.190 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.286 -1.259 9.240 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.049 -2.632 10.303 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.092 -2.884 11.452 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.651 -1.952 11.034 1.00 0.00 H new ATOM 225 N ARG A 14 13.728 -0.691 13.629 1.00 0.00 N ATOM 226 CA ARG A 14 14.307 0.045 14.742 1.00 0.00 C ATOM 227 C ARG A 14 15.831 -0.040 14.720 1.00 0.00 C ATOM 228 O ARG A 14 16.520 0.954 14.946 1.00 0.00 O ATOM 229 CB ARG A 14 13.761 -0.518 16.051 1.00 0.00 C ATOM 230 CG ARG A 14 14.204 0.242 17.285 1.00 0.00 C ATOM 231 CD ARG A 14 13.449 -0.228 18.514 1.00 0.00 C ATOM 232 NE ARG A 14 13.847 -1.572 18.943 1.00 0.00 N ATOM 233 CZ ARG A 14 13.107 -2.668 18.766 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.958 -2.603 18.111 1.00 0.00 N ATOM 235 NH2 ARG A 14 13.522 -3.831 19.252 1.00 0.00 N ATOM 0 H ARG A 14 13.222 -1.533 13.904 1.00 0.00 H new ATOM 0 HA ARG A 14 14.033 1.096 14.654 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.672 -0.516 16.008 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.075 -1.558 16.146 1.00 0.00 H new ATOM 0 HG2 ARG A 14 15.275 0.104 17.437 1.00 0.00 H new ATOM 0 HG3 ARG A 14 14.038 1.309 17.138 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.618 0.474 19.330 1.00 0.00 H new ATOM 0 HD3 ARG A 14 12.380 -0.220 18.303 1.00 0.00 H new ATOM 0 HE ARG A 14 14.749 -1.676 19.407 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.633 -1.711 17.738 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.398 -3.445 17.980 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.405 -3.886 19.760 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.958 -4.670 19.118 1.00 0.00 H new ATOM 249 N ALA A 15 16.341 -1.229 14.441 1.00 0.00 N ATOM 250 CA ALA A 15 17.779 -1.468 14.387 1.00 0.00 C ATOM 251 C ALA A 15 18.452 -0.595 13.337 1.00 0.00 C ATOM 252 O ALA A 15 19.488 0.011 13.603 1.00 0.00 O ATOM 253 CB ALA A 15 18.055 -2.935 14.115 1.00 0.00 C ATOM 0 H ALA A 15 15.774 -2.054 14.246 1.00 0.00 H new ATOM 0 HA ALA A 15 18.200 -1.201 15.356 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.131 -3.102 14.077 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.622 -3.540 14.911 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.610 -3.218 13.161 1.00 0.00 H new ATOM 259 N VAL A 16 17.856 -0.524 12.153 1.00 0.00 N ATOM 260 CA VAL A 16 18.396 0.306 11.079 1.00 0.00 C ATOM 261 C VAL A 16 18.411 1.775 11.497 1.00 0.00 C ATOM 262 O VAL A 16 19.371 2.501 11.225 1.00 0.00 O ATOM 263 CB VAL A 16 17.596 0.144 9.766 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.132 1.070 8.683 1.00 0.00 C ATOM 265 CG2 VAL A 16 17.637 -1.298 9.290 1.00 0.00 C ATOM 0 H VAL A 16 17.003 -1.028 11.911 1.00 0.00 H new ATOM 0 HA VAL A 16 19.416 -0.030 10.893 1.00 0.00 H new ATOM 0 HB VAL A 16 16.560 0.417 9.969 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.552 0.936 7.770 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.051 2.105 9.016 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.178 0.833 8.486 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.068 -1.392 8.365 1.00 0.00 H new ATOM 0 HG22 VAL A 16 18.671 -1.593 9.112 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.201 -1.945 10.051 1.00 0.00 H new ATOM 275 N ARG A 17 17.357 2.206 12.185 1.00 0.00 N ATOM 276 CA ARG A 17 17.289 3.576 12.679 1.00 0.00 C ATOM 277 C ARG A 17 18.354 3.803 13.753 1.00 0.00 C ATOM 278 O ARG A 17 18.956 4.872 13.826 1.00 0.00 O ATOM 279 CB ARG A 17 15.899 3.894 13.239 1.00 0.00 C ATOM 280 CG ARG A 17 15.710 5.364 13.581 1.00 0.00 C ATOM 281 CD ARG A 17 14.314 5.650 14.109 1.00 0.00 C ATOM 282 NE ARG A 17 14.088 5.066 15.433 1.00 0.00 N ATOM 283 CZ ARG A 17 12.987 5.277 16.155 1.00 0.00 C ATOM 284 NH1 ARG A 17 12.004 6.026 15.674 1.00 0.00 N ATOM 285 NH2 ARG A 17 12.867 4.745 17.363 1.00 0.00 N ATOM 0 H ARG A 17 16.545 1.631 12.411 1.00 0.00 H new ATOM 0 HA ARG A 17 17.478 4.247 11.841 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.145 3.598 12.510 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.730 3.295 14.134 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.448 5.661 14.327 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.893 5.969 12.693 1.00 0.00 H new ATOM 0 HD2 ARG A 17 14.161 6.728 14.159 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.576 5.256 13.410 1.00 0.00 H new ATOM 0 HE ARG A 17 14.813 4.465 15.824 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.088 6.444 14.747 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.164 6.184 16.231 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.619 4.171 17.745 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.023 4.910 17.911 1.00 0.00 H new ATOM 299 N MET A 18 18.585 2.785 14.578 1.00 0.00 N ATOM 300 CA MET A 18 19.641 2.832 15.587 1.00 0.00 C ATOM 301 C MET A 18 21.000 3.039 14.934 1.00 0.00 C ATOM 302 O MET A 18 21.815 3.830 15.412 1.00 0.00 O ATOM 303 CB MET A 18 19.665 1.543 16.414 1.00 0.00 C ATOM 304 CG MET A 18 18.697 1.537 17.587 1.00 0.00 C ATOM 305 SD MET A 18 19.147 2.728 18.864 1.00 0.00 S ATOM 306 CE MET A 18 18.036 2.240 20.183 1.00 0.00 C ATOM 0 H MET A 18 18.053 1.915 14.568 1.00 0.00 H new ATOM 0 HA MET A 18 19.429 3.673 16.248 1.00 0.00 H new ATOM 0 HB2 MET A 18 19.433 0.701 15.761 1.00 0.00 H new ATOM 0 HB3 MET A 18 20.676 1.385 16.791 1.00 0.00 H new ATOM 0 HG2 MET A 18 17.693 1.759 17.226 1.00 0.00 H new ATOM 0 HG3 MET A 18 18.665 0.538 18.022 1.00 0.00 H new ATOM 0 HE1 MET A 18 18.192 2.885 21.048 1.00 0.00 H new ATOM 0 HE2 MET A 18 17.005 2.333 19.843 1.00 0.00 H new ATOM 0 HE3 MET A 18 18.234 1.205 20.462 1.00 0.00 H new ATOM 316 N VAL A 19 21.233 2.320 13.840 1.00 0.00 N ATOM 317 CA VAL A 19 22.479 2.435 13.095 1.00 0.00 C ATOM 318 C VAL A 19 22.707 3.873 12.660 1.00 0.00 C ATOM 319 O VAL A 19 23.797 4.408 12.824 1.00 0.00 O ATOM 320 CB VAL A 19 22.495 1.519 11.852 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.784 1.700 11.057 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.329 0.068 12.261 1.00 0.00 C ATOM 0 H VAL A 19 20.571 1.649 13.450 1.00 0.00 H new ATOM 0 HA VAL A 19 23.280 2.119 13.763 1.00 0.00 H new ATOM 0 HB VAL A 19 21.658 1.802 11.213 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.770 1.044 10.187 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.867 2.736 10.729 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.638 1.450 11.687 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.342 -0.564 11.373 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.146 -0.219 12.923 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.379 -0.057 12.781 1.00 0.00 H new ATOM 332 N LEU A 20 21.665 4.501 12.130 1.00 0.00 N ATOM 333 CA LEU A 20 21.753 5.886 11.671 1.00 0.00 C ATOM 334 C LEU A 20 21.899 6.841 12.853 1.00 0.00 C ATOM 335 O LEU A 20 22.694 7.786 12.814 1.00 0.00 O ATOM 336 CB LEU A 20 20.513 6.254 10.851 1.00 0.00 C ATOM 337 CG LEU A 20 20.273 5.378 9.622 1.00 0.00 C ATOM 338 CD1 LEU A 20 19.016 5.815 8.885 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.478 5.413 8.694 1.00 0.00 C ATOM 0 H LEU A 20 20.747 4.075 12.006 1.00 0.00 H new ATOM 0 HA LEU A 20 22.637 5.979 11.040 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.637 6.196 11.497 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.603 7.291 10.528 1.00 0.00 H new ATOM 0 HG LEU A 20 20.130 4.351 9.959 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.865 5.178 8.014 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.156 5.731 9.550 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.125 6.850 8.562 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.287 4.783 7.825 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.656 6.437 8.367 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.356 5.044 9.224 1.00 0.00 H new ATOM 351 N GLU A 21 21.141 6.569 13.907 1.00 0.00 N ATOM 352 CA GLU A 21 21.150 7.403 15.100 1.00 0.00 C ATOM 353 C GLU A 21 22.557 7.491 15.679 1.00 0.00 C ATOM 354 O GLU A 21 23.070 8.582 15.937 1.00 0.00 O ATOM 355 CB GLU A 21 20.190 6.841 16.155 1.00 0.00 C ATOM 356 CG GLU A 21 19.747 7.871 17.179 1.00 0.00 C ATOM 357 CD GLU A 21 18.838 8.916 16.573 1.00 0.00 C ATOM 358 OE1 GLU A 21 19.323 9.749 15.777 1.00 0.00 O ATOM 359 OE2 GLU A 21 17.626 8.892 16.864 1.00 0.00 O ATOM 0 H GLU A 21 20.508 5.771 13.959 1.00 0.00 H new ATOM 0 HA GLU A 21 20.820 8.403 14.818 1.00 0.00 H new ATOM 0 HB2 GLU A 21 19.310 6.435 15.655 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.674 6.012 16.671 1.00 0.00 H new ATOM 0 HG2 GLU A 21 19.229 7.370 17.997 1.00 0.00 H new ATOM 0 HG3 GLU A 21 20.624 8.357 17.607 1.00 0.00 H new ATOM 366 N SER A 22 23.188 6.338 15.851 1.00 0.00 N ATOM 367 CA SER A 22 24.520 6.275 16.429 1.00 0.00 C ATOM 368 C SER A 22 25.580 6.572 15.360 1.00 0.00 C ATOM 369 O SER A 22 26.744 6.831 15.673 1.00 0.00 O ATOM 370 CB SER A 22 24.741 4.897 17.060 1.00 0.00 C ATOM 371 OG SER A 22 25.863 4.891 17.925 1.00 0.00 O ATOM 0 H SER A 22 22.796 5.431 15.597 1.00 0.00 H new ATOM 0 HA SER A 22 24.613 7.032 17.208 1.00 0.00 H new ATOM 0 HB2 SER A 22 23.851 4.605 17.617 1.00 0.00 H new ATOM 0 HB3 SER A 22 24.883 4.155 16.274 1.00 0.00 H new ATOM 0 HG SER A 22 26.490 4.193 17.642 1.00 0.00 H new ATOM 377 N GLN A 23 25.162 6.544 14.092 1.00 0.00 N ATOM 378 CA GLN A 23 26.024 6.941 12.978 1.00 0.00 C ATOM 379 C GLN A 23 26.307 8.436 13.065 1.00 0.00 C ATOM 380 O GLN A 23 27.314 8.932 12.562 1.00 0.00 O ATOM 381 CB GLN A 23 25.348 6.611 11.641 1.00 0.00 C ATOM 382 CG GLN A 23 26.220 6.833 10.419 1.00 0.00 C ATOM 383 CD GLN A 23 25.458 6.601 9.128 1.00 0.00 C ATOM 384 OE1 GLN A 23 24.868 7.523 8.565 1.00 0.00 O ATOM 385 NE2 GLN A 23 25.461 5.367 8.649 1.00 0.00 N ATOM 0 H GLN A 23 24.227 6.249 13.811 1.00 0.00 H new ATOM 0 HA GLN A 23 26.963 6.391 13.037 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.028 5.569 11.658 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.448 7.219 11.544 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.610 7.851 10.432 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.078 6.162 10.459 1.00 0.00 H new ATOM 0 HE21 GLN A 23 25.962 4.629 9.144 1.00 0.00 H new ATOM 0 HE22 GLN A 23 24.963 5.154 7.785 1.00 0.00 H new ATOM 394 N GLY A 24 25.394 9.153 13.706 1.00 0.00 N ATOM 395 CA GLY A 24 25.610 10.564 13.970 1.00 0.00 C ATOM 396 C GLY A 24 26.614 10.805 15.090 1.00 0.00 C ATOM 397 O GLY A 24 26.987 11.948 15.363 1.00 0.00 O ATOM 0 H GLY A 24 24.507 8.784 14.048 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.963 11.050 13.060 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.660 11.030 14.232 1.00 0.00 H new ATOM 401 N GLU A 25 27.048 9.733 15.745 1.00 0.00 N ATOM 402 CA GLU A 25 28.013 9.839 16.833 1.00 0.00 C ATOM 403 C GLU A 25 29.340 9.194 16.449 1.00 0.00 C ATOM 404 O GLU A 25 30.384 9.848 16.476 1.00 0.00 O ATOM 405 CB GLU A 25 27.470 9.192 18.104 1.00 0.00 C ATOM 406 CG GLU A 25 26.224 9.872 18.647 1.00 0.00 C ATOM 407 CD GLU A 25 25.794 9.306 19.981 1.00 0.00 C ATOM 408 OE1 GLU A 25 26.420 9.651 21.004 1.00 0.00 O ATOM 409 OE2 GLU A 25 24.838 8.507 20.013 1.00 0.00 O ATOM 0 H GLU A 25 26.746 8.780 15.541 1.00 0.00 H new ATOM 0 HA GLU A 25 28.183 10.899 17.023 1.00 0.00 H new ATOM 0 HB2 GLU A 25 27.244 8.145 17.901 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.246 9.208 18.870 1.00 0.00 H new ATOM 0 HG2 GLU A 25 26.413 10.940 18.753 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.411 9.762 17.929 1.00 0.00 H new ATOM 416 N TYR A 26 29.303 7.916 16.094 1.00 0.00 N ATOM 417 CA TYR A 26 30.506 7.215 15.667 1.00 0.00 C ATOM 418 C TYR A 26 30.967 7.725 14.310 1.00 0.00 C ATOM 419 O TYR A 26 30.154 7.953 13.418 1.00 0.00 O ATOM 420 CB TYR A 26 30.264 5.708 15.582 1.00 0.00 C ATOM 421 CG TYR A 26 30.188 5.004 16.918 1.00 0.00 C ATOM 422 CD1 TYR A 26 31.291 4.949 17.760 1.00 0.00 C ATOM 423 CD2 TYR A 26 29.022 4.370 17.322 1.00 0.00 C ATOM 424 CE1 TYR A 26 31.232 4.280 18.968 1.00 0.00 C ATOM 425 CE2 TYR A 26 28.955 3.703 18.531 1.00 0.00 C ATOM 426 CZ TYR A 26 30.061 3.661 19.348 1.00 0.00 C ATOM 427 OH TYR A 26 30.000 2.983 20.545 1.00 0.00 O ATOM 0 H TYR A 26 28.457 7.346 16.093 1.00 0.00 H new ATOM 0 HA TYR A 26 31.280 7.407 16.410 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.334 5.533 15.041 1.00 0.00 H new ATOM 0 HB3 TYR A 26 31.064 5.258 14.994 1.00 0.00 H new ATOM 0 HD1 TYR A 26 32.209 5.436 17.466 1.00 0.00 H new ATOM 0 HD2 TYR A 26 28.153 4.398 16.682 1.00 0.00 H new ATOM 0 HE1 TYR A 26 32.099 4.243 19.611 1.00 0.00 H new ATOM 0 HE2 TYR A 26 28.039 3.217 18.833 1.00 0.00 H new ATOM 0 HH TYR A 26 29.801 2.038 20.376 1.00 0.00 H new ATOM 437 N ASP A 27 32.269 7.908 14.165 1.00 0.00 N ATOM 438 CA ASP A 27 32.837 8.356 12.899 1.00 0.00 C ATOM 439 C ASP A 27 32.857 7.204 11.903 1.00 0.00 C ATOM 440 O ASP A 27 32.604 7.388 10.713 1.00 0.00 O ATOM 441 CB ASP A 27 34.261 8.892 13.088 1.00 0.00 C ATOM 442 CG ASP A 27 34.348 10.005 14.111 1.00 0.00 C ATOM 443 OD1 ASP A 27 34.056 11.169 13.761 1.00 0.00 O ATOM 444 OD2 ASP A 27 34.720 9.721 15.270 1.00 0.00 O ATOM 0 H ASP A 27 32.954 7.754 14.905 1.00 0.00 H new ATOM 0 HA ASP A 27 32.212 9.164 12.517 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.913 8.074 13.394 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.635 9.256 12.131 1.00 0.00 H new ATOM 449 N SER A 28 33.161 6.015 12.401 1.00 0.00 N ATOM 450 CA SER A 28 33.181 4.821 11.573 1.00 0.00 C ATOM 451 C SER A 28 31.950 3.964 11.840 1.00 0.00 C ATOM 452 O SER A 28 31.655 3.617 12.987 1.00 0.00 O ATOM 453 CB SER A 28 34.469 4.031 11.821 1.00 0.00 C ATOM 454 OG SER A 28 34.765 3.937 13.205 1.00 0.00 O ATOM 0 H SER A 28 33.398 5.852 13.380 1.00 0.00 H new ATOM 0 HA SER A 28 33.159 5.118 10.524 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.369 3.030 11.401 1.00 0.00 H new ATOM 0 HB3 SER A 28 35.298 4.513 11.303 1.00 0.00 H new ATOM 0 HG SER A 28 35.592 3.426 13.329 1.00 0.00 H new ATOM 460 N GLN A 29 31.239 3.628 10.771 1.00 0.00 N ATOM 461 CA GLN A 29 29.985 2.892 10.865 1.00 0.00 C ATOM 462 C GLN A 29 30.207 1.480 11.407 1.00 0.00 C ATOM 463 O GLN A 29 29.278 0.844 11.912 1.00 0.00 O ATOM 464 CB GLN A 29 29.319 2.847 9.487 1.00 0.00 C ATOM 465 CG GLN A 29 27.928 2.235 9.486 1.00 0.00 C ATOM 466 CD GLN A 29 27.244 2.355 8.136 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.484 3.300 7.386 1.00 0.00 O ATOM 468 NE2 GLN A 29 26.386 1.401 7.819 1.00 0.00 N ATOM 0 H GLN A 29 31.515 3.858 9.816 1.00 0.00 H new ATOM 0 HA GLN A 29 29.329 3.407 11.566 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.258 3.861 9.093 1.00 0.00 H new ATOM 0 HB3 GLN A 29 29.954 2.279 8.808 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.997 1.183 9.763 1.00 0.00 H new ATOM 0 HG3 GLN A 29 27.318 2.725 10.244 1.00 0.00 H new ATOM 0 HE21 GLN A 29 26.214 0.633 8.468 1.00 0.00 H new ATOM 0 HE22 GLN A 29 25.896 1.432 6.925 1.00 0.00 H new ATOM 477 N TRP A 30 31.443 1.001 11.317 1.00 0.00 N ATOM 478 CA TRP A 30 31.796 -0.309 11.848 1.00 0.00 C ATOM 479 C TRP A 30 31.559 -0.349 13.351 1.00 0.00 C ATOM 480 O TRP A 30 30.944 -1.282 13.872 1.00 0.00 O ATOM 481 CB TRP A 30 33.260 -0.633 11.554 1.00 0.00 C ATOM 482 CG TRP A 30 33.605 -0.601 10.100 1.00 0.00 C ATOM 483 CD1 TRP A 30 33.031 -1.336 9.106 1.00 0.00 C ATOM 484 CD2 TRP A 30 34.617 0.199 9.478 1.00 0.00 C ATOM 485 NE1 TRP A 30 33.619 -1.037 7.903 1.00 0.00 N ATOM 486 CE2 TRP A 30 34.597 -0.101 8.105 1.00 0.00 C ATOM 487 CE3 TRP A 30 35.537 1.138 9.949 1.00 0.00 C ATOM 488 CZ2 TRP A 30 35.459 0.506 7.197 1.00 0.00 C ATOM 489 CZ3 TRP A 30 36.393 1.742 9.047 1.00 0.00 C ATOM 490 CH2 TRP A 30 36.350 1.422 7.683 1.00 0.00 C ATOM 0 H TRP A 30 32.217 1.501 10.881 1.00 0.00 H new ATOM 0 HA TRP A 30 31.165 -1.054 11.363 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.893 0.079 12.084 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.490 -1.622 11.951 1.00 0.00 H new ATOM 0 HD1 TRP A 30 32.231 -2.049 9.245 1.00 0.00 H new ATOM 0 HE1 TRP A 30 33.368 -1.446 7.003 1.00 0.00 H new ATOM 0 HE3 TRP A 30 35.579 1.388 10.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 35.425 0.262 6.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 37.107 2.472 9.399 1.00 0.00 H new ATOM 0 HH2 TRP A 30 37.034 1.908 7.003 1.00 0.00 H new ATOM 501 N ALA A 31 32.034 0.687 14.040 1.00 0.00 N ATOM 502 CA ALA A 31 31.885 0.780 15.484 1.00 0.00 C ATOM 503 C ALA A 31 30.417 0.929 15.856 1.00 0.00 C ATOM 504 O ALA A 31 29.970 0.405 16.876 1.00 0.00 O ATOM 505 CB ALA A 31 32.694 1.945 16.030 1.00 0.00 C ATOM 0 H ALA A 31 32.526 1.474 13.617 1.00 0.00 H new ATOM 0 HA ALA A 31 32.264 -0.139 15.931 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.570 1.999 17.112 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.748 1.799 15.792 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.345 2.874 15.578 1.00 0.00 H new ATOM 511 N THR A 32 29.675 1.633 15.009 1.00 0.00 N ATOM 512 CA THR A 32 28.245 1.808 15.194 1.00 0.00 C ATOM 513 C THR A 32 27.546 0.455 15.302 1.00 0.00 C ATOM 514 O THR A 32 26.909 0.146 16.309 1.00 0.00 O ATOM 515 CB THR A 32 27.644 2.589 14.011 1.00 0.00 C ATOM 516 OG1 THR A 32 28.444 3.745 13.742 1.00 0.00 O ATOM 517 CG2 THR A 32 26.218 3.016 14.307 1.00 0.00 C ATOM 0 H THR A 32 30.048 2.095 14.180 1.00 0.00 H new ATOM 0 HA THR A 32 28.092 2.367 16.117 1.00 0.00 H new ATOM 0 HB THR A 32 27.633 1.935 13.139 1.00 0.00 H new ATOM 0 HG1 THR A 32 27.980 4.322 13.100 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.818 3.566 13.455 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.605 2.134 14.490 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.206 3.656 15.189 1.00 0.00 H new ATOM 525 N ILE A 33 27.703 -0.356 14.264 1.00 0.00 N ATOM 526 CA ILE A 33 27.078 -1.672 14.208 1.00 0.00 C ATOM 527 C ILE A 33 27.589 -2.565 15.339 1.00 0.00 C ATOM 528 O ILE A 33 26.834 -3.338 15.929 1.00 0.00 O ATOM 529 CB ILE A 33 27.348 -2.351 12.844 1.00 0.00 C ATOM 530 CG1 ILE A 33 26.796 -1.484 11.708 1.00 0.00 C ATOM 531 CG2 ILE A 33 26.737 -3.746 12.799 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.079 -2.036 10.327 1.00 0.00 C ATOM 0 H ILE A 33 28.262 -0.123 13.443 1.00 0.00 H new ATOM 0 HA ILE A 33 26.003 -1.534 14.326 1.00 0.00 H new ATOM 0 HB ILE A 33 28.426 -2.454 12.717 1.00 0.00 H new ATOM 0 HG12 ILE A 33 25.718 -1.379 11.834 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.224 -0.485 11.785 1.00 0.00 H new ATOM 0 HG21 ILE A 33 26.941 -4.201 11.830 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.173 -4.360 13.587 1.00 0.00 H new ATOM 0 HG23 ILE A 33 25.659 -3.676 12.947 1.00 0.00 H new ATOM 0 HD11 ILE A 33 26.658 -1.369 9.575 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.156 -2.114 10.180 1.00 0.00 H new ATOM 0 HD13 ILE A 33 26.627 -3.023 10.230 1.00 0.00 H new ATOM 544 N CYS A 34 28.870 -2.418 15.656 1.00 0.00 N ATOM 545 CA CYS A 34 29.516 -3.231 16.675 1.00 0.00 C ATOM 546 C CYS A 34 28.868 -3.035 18.050 1.00 0.00 C ATOM 547 O CYS A 34 28.672 -3.998 18.793 1.00 0.00 O ATOM 548 CB CYS A 34 31.008 -2.888 16.734 1.00 0.00 C ATOM 549 SG CYS A 34 31.989 -3.964 17.804 1.00 0.00 S ATOM 0 H CYS A 34 29.486 -1.735 15.215 1.00 0.00 H new ATOM 0 HA CYS A 34 29.393 -4.280 16.404 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.417 -2.932 15.725 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.117 -1.859 17.078 1.00 0.00 H new ATOM 0 HG CYS A 34 33.232 -3.586 17.777 1.00 0.00 H new ATOM 555 N SER A 35 28.527 -1.795 18.382 1.00 0.00 N ATOM 556 CA SER A 35 27.970 -1.483 19.695 1.00 0.00 C ATOM 557 C SER A 35 26.475 -1.812 19.779 1.00 0.00 C ATOM 558 O SER A 35 25.960 -2.124 20.852 1.00 0.00 O ATOM 559 CB SER A 35 28.197 -0.007 20.020 1.00 0.00 C ATOM 560 OG SER A 35 29.577 0.323 19.976 1.00 0.00 O ATOM 0 H SER A 35 28.626 -0.991 17.763 1.00 0.00 H new ATOM 0 HA SER A 35 28.485 -2.105 20.427 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.650 0.613 19.310 1.00 0.00 H new ATOM 0 HB3 SER A 35 27.799 0.215 21.010 1.00 0.00 H new ATOM 0 HG SER A 35 29.861 0.419 19.043 1.00 0.00 H new ATOM 566 N ILE A 36 25.785 -1.749 18.648 1.00 0.00 N ATOM 567 CA ILE A 36 24.343 -1.974 18.624 1.00 0.00 C ATOM 568 C ILE A 36 24.007 -3.466 18.671 1.00 0.00 C ATOM 569 O ILE A 36 22.949 -3.860 19.168 1.00 0.00 O ATOM 570 CB ILE A 36 23.707 -1.337 17.368 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.005 0.162 17.331 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.202 -1.574 17.345 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.531 0.846 16.069 1.00 0.00 C ATOM 0 H ILE A 36 26.197 -1.545 17.738 1.00 0.00 H new ATOM 0 HA ILE A 36 23.929 -1.499 19.513 1.00 0.00 H new ATOM 0 HB ILE A 36 24.142 -1.808 16.486 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.533 0.638 18.191 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.080 0.312 17.433 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.775 -1.117 16.452 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.003 -2.646 17.335 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.750 -1.129 18.232 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.777 1.907 16.116 1.00 0.00 H new ATOM 0 HD12 ILE A 36 24.022 0.397 15.205 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.451 0.728 15.975 1.00 0.00 H new ATOM 585 N ALA A 37 24.923 -4.293 18.178 1.00 0.00 N ATOM 586 CA ALA A 37 24.708 -5.738 18.122 1.00 0.00 C ATOM 587 C ALA A 37 24.349 -6.340 19.496 1.00 0.00 C ATOM 588 O ALA A 37 23.317 -7.006 19.617 1.00 0.00 O ATOM 589 CB ALA A 37 25.917 -6.439 17.515 1.00 0.00 C ATOM 0 H ALA A 37 25.824 -3.988 17.810 1.00 0.00 H new ATOM 0 HA ALA A 37 23.846 -5.906 17.476 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.736 -7.513 17.483 1.00 0.00 H new ATOM 0 HB2 ALA A 37 26.083 -6.068 16.503 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.798 -6.238 18.124 1.00 0.00 H new ATOM 595 N PRO A 38 25.161 -6.110 20.558 1.00 0.00 N ATOM 596 CA PRO A 38 24.889 -6.664 21.887 1.00 0.00 C ATOM 597 C PRO A 38 23.796 -5.889 22.622 1.00 0.00 C ATOM 598 O PRO A 38 23.346 -6.294 23.694 1.00 0.00 O ATOM 599 CB PRO A 38 26.228 -6.531 22.635 1.00 0.00 C ATOM 600 CG PRO A 38 27.203 -5.986 21.645 1.00 0.00 C ATOM 601 CD PRO A 38 26.394 -5.312 20.575 1.00 0.00 C ATOM 0 HA PRO A 38 24.529 -7.691 21.824 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.131 -5.866 23.493 1.00 0.00 H new ATOM 0 HB3 PRO A 38 26.559 -7.497 23.017 1.00 0.00 H new ATOM 0 HG2 PRO A 38 27.883 -5.279 22.120 1.00 0.00 H new ATOM 0 HG3 PRO A 38 27.815 -6.784 21.224 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.197 -4.267 20.813 1.00 0.00 H new ATOM 0 HD3 PRO A 38 26.902 -5.329 19.611 1.00 0.00 H new ATOM 609 N LYS A 39 23.380 -4.769 22.047 1.00 0.00 N ATOM 610 CA LYS A 39 22.318 -3.964 22.632 1.00 0.00 C ATOM 611 C LYS A 39 20.969 -4.643 22.421 1.00 0.00 C ATOM 612 O LYS A 39 20.111 -4.645 23.305 1.00 0.00 O ATOM 613 CB LYS A 39 22.313 -2.563 22.012 1.00 0.00 C ATOM 614 CG LYS A 39 21.278 -1.619 22.612 1.00 0.00 C ATOM 615 CD LYS A 39 21.516 -1.404 24.096 1.00 0.00 C ATOM 616 CE LYS A 39 20.519 -0.423 24.691 1.00 0.00 C ATOM 617 NZ LYS A 39 20.707 -0.270 26.158 1.00 0.00 N ATOM 0 H LYS A 39 23.762 -4.398 21.177 1.00 0.00 H new ATOM 0 HA LYS A 39 22.497 -3.869 23.703 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.303 -2.122 22.130 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.130 -2.652 20.941 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.314 -0.661 22.094 1.00 0.00 H new ATOM 0 HG3 LYS A 39 20.279 -2.027 22.458 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.443 -2.358 24.618 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.529 -1.032 24.252 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.630 0.547 24.207 1.00 0.00 H new ATOM 0 HE3 LYS A 39 19.505 -0.767 24.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.010 0.407 26.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 20.577 -1.191 26.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 21.667 0.082 26.350 1.00 0.00 H new ATOM 631 N ILE A 40 20.794 -5.222 21.241 1.00 0.00 N ATOM 632 CA ILE A 40 19.567 -5.927 20.913 1.00 0.00 C ATOM 633 C ILE A 40 19.733 -7.425 21.154 1.00 0.00 C ATOM 634 O ILE A 40 18.842 -8.085 21.690 1.00 0.00 O ATOM 635 CB ILE A 40 19.156 -5.684 19.444 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.021 -4.181 19.176 1.00 0.00 C ATOM 637 CG2 ILE A 40 17.847 -6.405 19.127 1.00 0.00 C ATOM 638 CD1 ILE A 40 18.700 -3.840 17.737 1.00 0.00 C ATOM 0 H ILE A 40 21.489 -5.216 20.495 1.00 0.00 H new ATOM 0 HA ILE A 40 18.781 -5.540 21.562 1.00 0.00 H new ATOM 0 HB ILE A 40 19.933 -6.086 18.793 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.238 -3.777 19.818 1.00 0.00 H new ATOM 0 HG13 ILE A 40 19.951 -3.687 19.457 1.00 0.00 H new ATOM 0 HG21 ILE A 40 17.573 -6.222 18.088 1.00 0.00 H new ATOM 0 HG22 ILE A 40 17.974 -7.476 19.286 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.059 -6.032 19.781 1.00 0.00 H new ATOM 0 HD11 ILE A 40 18.621 -2.758 17.628 1.00 0.00 H new ATOM 0 HD12 ILE A 40 19.493 -4.212 17.089 1.00 0.00 H new ATOM 0 HD13 ILE A 40 17.754 -4.303 17.456 1.00 0.00 H new ATOM 650 N GLY A 41 20.888 -7.955 20.772 1.00 0.00 N ATOM 651 CA GLY A 41 21.136 -9.372 20.934 1.00 0.00 C ATOM 652 C GLY A 41 21.257 -10.082 19.607 1.00 0.00 C ATOM 653 O GLY A 41 20.619 -11.113 19.376 1.00 0.00 O ATOM 0 H GLY A 41 21.655 -7.429 20.354 1.00 0.00 H new ATOM 0 HA2 GLY A 41 22.052 -9.516 21.507 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.326 -9.818 21.511 1.00 0.00 H new ATOM 657 N CYS A 42 22.066 -9.523 18.725 1.00 0.00 N ATOM 658 CA CYS A 42 22.309 -10.110 17.420 1.00 0.00 C ATOM 659 C CYS A 42 23.767 -9.920 17.050 1.00 0.00 C ATOM 660 O CYS A 42 24.507 -9.257 17.774 1.00 0.00 O ATOM 661 CB CYS A 42 21.400 -9.471 16.363 1.00 0.00 C ATOM 662 SG CYS A 42 19.636 -9.652 16.705 1.00 0.00 S ATOM 0 H CYS A 42 22.571 -8.653 18.892 1.00 0.00 H new ATOM 0 HA CYS A 42 22.082 -11.175 17.458 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.638 -8.410 16.287 1.00 0.00 H new ATOM 0 HB3 CYS A 42 21.619 -9.917 15.393 1.00 0.00 H new ATOM 0 HG CYS A 42 19.472 -10.398 17.757 1.00 0.00 H new ATOM 668 N THR A 43 24.187 -10.501 15.944 1.00 0.00 N ATOM 669 CA THR A 43 25.557 -10.359 15.496 1.00 0.00 C ATOM 670 C THR A 43 25.688 -9.192 14.516 1.00 0.00 C ATOM 671 O THR A 43 24.750 -8.892 13.770 1.00 0.00 O ATOM 672 CB THR A 43 26.058 -11.661 14.845 1.00 0.00 C ATOM 673 OG1 THR A 43 25.064 -12.178 13.950 1.00 0.00 O ATOM 674 CG2 THR A 43 26.385 -12.704 15.903 1.00 0.00 C ATOM 0 H THR A 43 23.599 -11.075 15.340 1.00 0.00 H new ATOM 0 HA THR A 43 26.176 -10.150 16.369 1.00 0.00 H new ATOM 0 HB THR A 43 26.966 -11.435 14.286 1.00 0.00 H new ATOM 0 HG1 THR A 43 25.392 -13.005 13.539 1.00 0.00 H new ATOM 0 HG21 THR A 43 26.737 -13.615 15.419 1.00 0.00 H new ATOM 0 HG22 THR A 43 27.162 -12.321 16.564 1.00 0.00 H new ATOM 0 HG23 THR A 43 25.490 -12.925 16.485 1.00 0.00 H new ATOM 682 N PRO A 44 26.853 -8.519 14.508 1.00 0.00 N ATOM 683 CA PRO A 44 27.095 -7.355 13.647 1.00 0.00 C ATOM 684 C PRO A 44 26.839 -7.657 12.174 1.00 0.00 C ATOM 685 O PRO A 44 26.341 -6.810 11.437 1.00 0.00 O ATOM 686 CB PRO A 44 28.575 -7.035 13.878 1.00 0.00 C ATOM 687 CG PRO A 44 28.888 -7.617 15.211 1.00 0.00 C ATOM 688 CD PRO A 44 28.026 -8.840 15.343 1.00 0.00 C ATOM 0 HA PRO A 44 26.426 -6.529 13.888 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.200 -7.472 13.099 1.00 0.00 H new ATOM 0 HB3 PRO A 44 28.754 -5.960 13.864 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.944 -7.875 15.286 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.677 -6.903 16.007 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.539 -9.734 14.989 1.00 0.00 H new ATOM 0 HD3 PRO A 44 27.744 -9.024 16.380 1.00 0.00 H new ATOM 696 N GLU A 45 27.166 -8.877 11.761 1.00 0.00 N ATOM 697 CA GLU A 45 26.984 -9.296 10.377 1.00 0.00 C ATOM 698 C GLU A 45 25.514 -9.241 9.970 1.00 0.00 C ATOM 699 O GLU A 45 25.178 -8.761 8.888 1.00 0.00 O ATOM 700 CB GLU A 45 27.531 -10.711 10.179 1.00 0.00 C ATOM 701 CG GLU A 45 29.018 -10.831 10.475 1.00 0.00 C ATOM 702 CD GLU A 45 29.855 -9.900 9.620 1.00 0.00 C ATOM 703 OE1 GLU A 45 30.080 -8.746 10.033 1.00 0.00 O ATOM 704 OE2 GLU A 45 30.289 -10.320 8.526 1.00 0.00 O ATOM 0 H GLU A 45 27.560 -9.595 12.368 1.00 0.00 H new ATOM 0 HA GLU A 45 27.537 -8.605 9.741 1.00 0.00 H new ATOM 0 HB2 GLU A 45 26.983 -11.398 10.824 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.346 -11.023 9.151 1.00 0.00 H new ATOM 0 HG2 GLU A 45 29.195 -10.610 11.528 1.00 0.00 H new ATOM 0 HG3 GLU A 45 29.337 -11.860 10.307 1.00 0.00 H new ATOM 711 N THR A 46 24.642 -9.716 10.846 1.00 0.00 N ATOM 712 CA THR A 46 23.214 -9.730 10.571 1.00 0.00 C ATOM 713 C THR A 46 22.670 -8.303 10.459 1.00 0.00 C ATOM 714 O THR A 46 21.897 -7.990 9.552 1.00 0.00 O ATOM 715 CB THR A 46 22.451 -10.491 11.672 1.00 0.00 C ATOM 716 OG1 THR A 46 23.088 -11.753 11.919 1.00 0.00 O ATOM 717 CG2 THR A 46 21.002 -10.724 11.275 1.00 0.00 C ATOM 0 H THR A 46 24.900 -10.098 11.756 1.00 0.00 H new ATOM 0 HA THR A 46 23.064 -10.242 9.621 1.00 0.00 H new ATOM 0 HB THR A 46 22.467 -9.884 12.577 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.715 -11.662 12.667 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.489 -11.263 12.071 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.511 -9.765 11.111 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.966 -11.311 10.358 1.00 0.00 H new ATOM 725 N LEU A 47 23.104 -7.441 11.370 1.00 0.00 N ATOM 726 CA LEU A 47 22.685 -6.044 11.365 1.00 0.00 C ATOM 727 C LEU A 47 23.214 -5.333 10.120 1.00 0.00 C ATOM 728 O LEU A 47 22.525 -4.512 9.515 1.00 0.00 O ATOM 729 CB LEU A 47 23.180 -5.347 12.634 1.00 0.00 C ATOM 730 CG LEU A 47 22.794 -3.871 12.772 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.285 -3.705 12.736 1.00 0.00 C ATOM 732 CD2 LEU A 47 23.354 -3.291 14.063 1.00 0.00 C ATOM 0 H LEU A 47 23.747 -7.685 12.123 1.00 0.00 H new ATOM 0 HA LEU A 47 21.596 -6.002 11.344 1.00 0.00 H new ATOM 0 HB2 LEU A 47 22.794 -5.887 13.498 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.267 -5.425 12.669 1.00 0.00 H new ATOM 0 HG LEU A 47 23.223 -3.328 11.930 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.033 -2.649 12.836 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.900 -4.082 11.789 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.838 -4.264 13.558 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.070 -2.242 14.144 1.00 0.00 H new ATOM 0 HD22 LEU A 47 22.953 -3.842 14.914 1.00 0.00 H new ATOM 0 HD23 LEU A 47 24.441 -3.373 14.057 1.00 0.00 H new ATOM 744 N ARG A 48 24.439 -5.676 9.742 1.00 0.00 N ATOM 745 CA ARG A 48 25.073 -5.129 8.546 1.00 0.00 C ATOM 746 C ARG A 48 24.231 -5.431 7.309 1.00 0.00 C ATOM 747 O ARG A 48 24.035 -4.570 6.449 1.00 0.00 O ATOM 748 CB ARG A 48 26.471 -5.737 8.398 1.00 0.00 C ATOM 749 CG ARG A 48 27.318 -5.128 7.291 1.00 0.00 C ATOM 750 CD ARG A 48 28.640 -5.868 7.166 1.00 0.00 C ATOM 751 NE ARG A 48 29.525 -5.284 6.160 1.00 0.00 N ATOM 752 CZ ARG A 48 30.366 -6.000 5.411 1.00 0.00 C ATOM 753 NH1 ARG A 48 30.390 -7.326 5.504 1.00 0.00 N ATOM 754 NH2 ARG A 48 31.186 -5.396 4.562 1.00 0.00 N ATOM 0 H ARG A 48 25.021 -6.339 10.253 1.00 0.00 H new ATOM 0 HA ARG A 48 25.155 -4.046 8.644 1.00 0.00 H new ATOM 0 HB2 ARG A 48 27.001 -5.627 9.344 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.369 -6.806 8.212 1.00 0.00 H new ATOM 0 HG2 ARG A 48 26.778 -5.173 6.345 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.502 -4.075 7.503 1.00 0.00 H new ATOM 0 HD2 ARG A 48 29.145 -5.866 8.132 1.00 0.00 H new ATOM 0 HD3 ARG A 48 28.445 -6.910 6.911 1.00 0.00 H new ATOM 0 HE ARG A 48 29.498 -4.274 6.023 1.00 0.00 H new ATOM 0 HH11 ARG A 48 29.763 -7.803 6.151 1.00 0.00 H new ATOM 0 HH12 ARG A 48 31.036 -7.866 4.928 1.00 0.00 H new ATOM 0 HH21 ARG A 48 31.176 -4.379 4.479 1.00 0.00 H new ATOM 0 HH22 ARG A 48 31.827 -5.948 3.992 1.00 0.00 H new ATOM 768 N VAL A 49 23.726 -6.659 7.237 1.00 0.00 N ATOM 769 CA VAL A 49 22.885 -7.080 6.123 1.00 0.00 C ATOM 770 C VAL A 49 21.582 -6.282 6.088 1.00 0.00 C ATOM 771 O VAL A 49 21.145 -5.847 5.021 1.00 0.00 O ATOM 772 CB VAL A 49 22.563 -8.591 6.194 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.643 -9.005 5.052 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.844 -9.409 6.160 1.00 0.00 C ATOM 0 H VAL A 49 23.886 -7.381 7.939 1.00 0.00 H new ATOM 0 HA VAL A 49 23.447 -6.887 5.209 1.00 0.00 H new ATOM 0 HB VAL A 49 22.048 -8.784 7.135 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.431 -10.072 5.124 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.710 -8.445 5.115 1.00 0.00 H new ATOM 0 HG13 VAL A 49 22.129 -8.795 4.099 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.600 -10.470 6.211 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.382 -9.204 5.234 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.470 -9.140 7.011 1.00 0.00 H new ATOM 784 N TRP A 50 20.976 -6.079 7.255 1.00 0.00 N ATOM 785 CA TRP A 50 19.726 -5.327 7.345 1.00 0.00 C ATOM 786 C TRP A 50 19.899 -3.909 6.811 1.00 0.00 C ATOM 787 O TRP A 50 19.032 -3.390 6.105 1.00 0.00 O ATOM 788 CB TRP A 50 19.219 -5.274 8.786 1.00 0.00 C ATOM 789 CG TRP A 50 18.753 -6.596 9.315 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.366 -7.684 8.587 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.607 -6.960 10.691 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.999 -8.706 9.426 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.135 -8.285 10.723 1.00 0.00 C ATOM 794 CE3 TRP A 50 18.827 -6.296 11.900 1.00 0.00 C ATOM 795 CZ2 TRP A 50 17.889 -8.960 11.914 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.581 -6.969 13.083 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.113 -8.287 13.082 1.00 0.00 C ATOM 0 H TRP A 50 21.328 -6.423 8.148 1.00 0.00 H new ATOM 0 HA TRP A 50 18.990 -5.847 6.732 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.016 -4.898 9.427 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.398 -4.560 8.846 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.351 -7.733 7.508 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.677 -9.628 9.132 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.183 -5.276 11.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.534 -9.980 11.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 18.753 -6.468 14.024 1.00 0.00 H new ATOM 0 HH2 TRP A 50 17.925 -8.783 14.023 1.00 0.00 H new ATOM 808 N VAL A 51 21.024 -3.287 7.144 1.00 0.00 N ATOM 809 CA VAL A 51 21.321 -1.940 6.669 1.00 0.00 C ATOM 810 C VAL A 51 21.423 -1.919 5.146 1.00 0.00 C ATOM 811 O VAL A 51 20.798 -1.088 4.485 1.00 0.00 O ATOM 812 CB VAL A 51 22.628 -1.390 7.277 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.910 0.021 6.774 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.555 -1.404 8.796 1.00 0.00 C ATOM 0 H VAL A 51 21.745 -3.693 7.740 1.00 0.00 H new ATOM 0 HA VAL A 51 20.499 -1.300 6.991 1.00 0.00 H new ATOM 0 HB VAL A 51 23.447 -2.036 6.960 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.836 0.387 7.217 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.007 0.008 5.688 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.088 0.679 7.057 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.485 -1.013 9.209 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.722 -0.783 9.126 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.405 -2.426 9.144 1.00 0.00 H new ATOM 824 N ARG A 52 22.192 -2.854 4.593 1.00 0.00 N ATOM 825 CA ARG A 52 22.374 -2.937 3.147 1.00 0.00 C ATOM 826 C ARG A 52 21.050 -3.239 2.440 1.00 0.00 C ATOM 827 O ARG A 52 20.772 -2.704 1.365 1.00 0.00 O ATOM 828 CB ARG A 52 23.417 -4.000 2.786 1.00 0.00 C ATOM 829 CG ARG A 52 23.542 -4.237 1.289 1.00 0.00 C ATOM 830 CD ARG A 52 24.639 -5.234 0.957 1.00 0.00 C ATOM 831 NE ARG A 52 25.976 -4.658 1.094 1.00 0.00 N ATOM 832 CZ ARG A 52 26.735 -4.289 0.059 1.00 0.00 C ATOM 833 NH1 ARG A 52 26.276 -4.391 -1.182 1.00 0.00 N ATOM 834 NH2 ARG A 52 27.956 -3.811 0.260 1.00 0.00 N ATOM 0 H ARG A 52 22.698 -3.563 5.123 1.00 0.00 H new ATOM 0 HA ARG A 52 22.733 -1.966 2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 52 24.387 -3.696 3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.153 -4.938 3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 52 22.591 -4.602 0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.749 -3.291 0.789 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.550 -6.100 1.613 1.00 0.00 H new ATOM 0 HD3 ARG A 52 24.504 -5.593 -0.063 1.00 0.00 H new ATOM 0 HE ARG A 52 26.350 -4.531 2.034 1.00 0.00 H new ATOM 0 HH11 ARG A 52 25.337 -4.753 -1.350 1.00 0.00 H new ATOM 0 HH12 ARG A 52 26.862 -4.107 -1.967 1.00 0.00 H new ATOM 0 HH21 ARG A 52 28.320 -3.724 1.209 1.00 0.00 H new ATOM 0 HH22 ARG A 52 28.531 -3.531 -0.534 1.00 0.00 H new ATOM 848 N GLN A 53 20.230 -4.092 3.045 1.00 0.00 N ATOM 849 CA GLN A 53 18.922 -4.413 2.480 1.00 0.00 C ATOM 850 C GLN A 53 18.004 -3.200 2.511 1.00 0.00 C ATOM 851 O GLN A 53 17.137 -3.046 1.651 1.00 0.00 O ATOM 852 CB GLN A 53 18.275 -5.589 3.212 1.00 0.00 C ATOM 853 CG GLN A 53 18.757 -6.941 2.712 1.00 0.00 C ATOM 854 CD GLN A 53 18.066 -8.111 3.386 1.00 0.00 C ATOM 855 OE1 GLN A 53 16.923 -8.008 3.838 1.00 0.00 O ATOM 856 NE2 GLN A 53 18.744 -9.243 3.429 1.00 0.00 N ATOM 0 H GLN A 53 20.444 -4.571 3.920 1.00 0.00 H new ATOM 0 HA GLN A 53 19.076 -4.704 1.441 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.486 -5.506 4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 53 17.193 -5.530 3.096 1.00 0.00 H new ATOM 0 HG2 GLN A 53 18.593 -7.002 1.636 1.00 0.00 H new ATOM 0 HG3 GLN A 53 19.832 -7.019 2.876 1.00 0.00 H new ATOM 0 HE21 GLN A 53 19.688 -9.287 3.044 1.00 0.00 H new ATOM 0 HE22 GLN A 53 18.324 -10.073 3.847 1.00 0.00 H new ATOM 865 N HIS A 54 18.199 -2.335 3.495 1.00 0.00 N ATOM 866 CA HIS A 54 17.437 -1.098 3.566 1.00 0.00 C ATOM 867 C HIS A 54 17.892 -0.146 2.461 1.00 0.00 C ATOM 868 O HIS A 54 17.096 0.628 1.932 1.00 0.00 O ATOM 869 CB HIS A 54 17.579 -0.440 4.944 1.00 0.00 C ATOM 870 CG HIS A 54 16.730 0.787 5.117 1.00 0.00 C ATOM 871 ND1 HIS A 54 17.254 2.030 5.402 1.00 0.00 N ATOM 872 CD2 HIS A 54 15.388 0.957 5.041 1.00 0.00 C ATOM 873 CE1 HIS A 54 16.271 2.906 5.493 1.00 0.00 C ATOM 874 NE2 HIS A 54 15.130 2.284 5.276 1.00 0.00 N ATOM 0 H HIS A 54 18.873 -2.465 4.250 1.00 0.00 H new ATOM 0 HA HIS A 54 16.382 -1.331 3.420 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.314 -1.166 5.713 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.624 -0.174 5.104 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.657 0.190 4.834 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.383 3.958 5.709 1.00 0.00 H new ATOM 0 HE2 HIS A 54 14.207 2.718 5.282 1.00 0.00 H new ATOM 883 N GLU A 55 19.173 -0.219 2.109 1.00 0.00 N ATOM 884 CA GLU A 55 19.697 0.552 0.986 1.00 0.00 C ATOM 885 C GLU A 55 19.097 0.033 -0.314 1.00 0.00 C ATOM 886 O GLU A 55 18.720 0.810 -1.191 1.00 0.00 O ATOM 887 CB GLU A 55 21.223 0.465 0.915 1.00 0.00 C ATOM 888 CG GLU A 55 21.929 0.970 2.162 1.00 0.00 C ATOM 889 CD GLU A 55 23.437 0.977 2.010 1.00 0.00 C ATOM 890 OE1 GLU A 55 24.057 -0.101 2.107 1.00 0.00 O ATOM 891 OE2 GLU A 55 24.012 2.067 1.794 1.00 0.00 O ATOM 0 H GLU A 55 19.864 -0.801 2.583 1.00 0.00 H new ATOM 0 HA GLU A 55 19.421 1.596 1.133 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.510 -0.572 0.742 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.570 1.039 0.056 1.00 0.00 H new ATOM 0 HG2 GLU A 55 21.585 1.979 2.387 1.00 0.00 H new ATOM 0 HG3 GLU A 55 21.655 0.343 3.010 1.00 0.00 H new