USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 378 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 46 GLN : amide:sc= -5.22! C(o=-7.9!,f=-8.7!) USER MOD Set 1.2: A 50 GLN : amide:sc= -2.68! K(o=-7.9!,f=-5.9) USER MOD Set 2.1: A 18 CYS SG : rot 7:sc= 0.8 USER MOD Set 2.2: A 21 CYS SG : rot -65:sc= -0.562 USER MOD Set 2.3: A 45 HIS : no HE2:sc= -4.27 K(o=-5.1,f=-5.6!) USER MOD Set 2.4: A 48 CYS SG : rot 170:sc= -1.03 USER MOD Set 3.1: A 35 CYS SG : rot 109:sc= -0.962! USER MOD Set 3.2: A 36 HIS : no HE2:sc= -2.09! C(o=-5.8!,f=-14!) USER MOD Set 3.3: A 37 CYS SG : rot -6:sc= 1.01 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -2.56! C(o=-5.8!,f=-20!) USER MOD Set 3.5: A 61 CYS SG : rot 123:sc= 1.46 USER MOD Set 3.6: A 64 CYS SG : rot -64:sc= -2.68 USER MOD Single : A 22 HIS : no HD1:sc= -0.321 X(o=-0.32,f=-0.63) USER MOD Single : A 23 CYS SG : rot 8:sc= 0.0145 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 27:sc= 0.669 USER MOD Single : A 51 GLN : amide:sc= -0.731 K(o=-0.73,f=-2.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -0.294 USER MOD Single : A 56 SER OG : rot 143:sc= 0.708 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 CYS SG : rot 180:sc= -0.65 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -9.729 -9.100 -5.503 1.00 0.00 N ATOM 178 CA ASP A 16 -8.563 -8.225 -5.539 1.00 0.00 C ATOM 179 C ASP A 16 -8.962 -6.804 -5.924 1.00 0.00 C ATOM 180 O ASP A 16 -9.146 -6.498 -7.103 1.00 0.00 O ATOM 181 CB ASP A 16 -7.527 -8.763 -6.528 1.00 0.00 C ATOM 182 CG ASP A 16 -7.036 -10.148 -6.155 1.00 0.00 C ATOM 183 OD1 ASP A 16 -6.175 -10.251 -5.255 1.00 0.00 O ATOM 184 OD2 ASP A 16 -7.512 -11.129 -6.763 1.00 0.00 O ATOM 0 HA ASP A 16 -8.125 -8.202 -4.541 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.963 -8.792 -7.527 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.679 -8.079 -6.570 1.00 0.00 H new ATOM 189 N ILE A 17 -9.095 -5.941 -4.923 1.00 0.00 N ATOM 190 CA ILE A 17 -9.472 -4.552 -5.157 1.00 0.00 C ATOM 191 C ILE A 17 -8.635 -3.604 -4.305 1.00 0.00 C ATOM 192 O ILE A 17 -8.046 -4.009 -3.302 1.00 0.00 O ATOM 193 CB ILE A 17 -10.963 -4.315 -4.855 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.334 -4.921 -3.500 1.00 0.00 C ATOM 195 CG2 ILE A 17 -11.828 -4.905 -5.959 1.00 0.00 C ATOM 196 CD1 ILE A 17 -11.235 -3.941 -2.352 1.00 0.00 C ATOM 0 H ILE A 17 -8.947 -6.179 -3.942 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.287 -4.348 -6.212 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.143 -3.241 -4.814 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.352 -5.307 -3.550 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.680 -5.770 -3.300 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.879 -4.729 -5.731 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.579 -4.432 -6.909 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.646 -5.977 -6.030 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.512 -4.439 -1.423 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -10.212 -3.573 -2.275 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -11.909 -3.103 -2.530 1.00 0.00 H new ATOM 208 N CYS A 18 -8.588 -2.339 -4.710 1.00 0.00 N ATOM 209 CA CYS A 18 -7.825 -1.331 -3.983 1.00 0.00 C ATOM 210 C CYS A 18 -7.951 -1.535 -2.476 1.00 0.00 C ATOM 211 O CYS A 18 -8.917 -2.131 -1.999 1.00 0.00 O ATOM 212 CB CYS A 18 -8.304 0.072 -4.361 1.00 0.00 C ATOM 213 SG CYS A 18 -7.179 1.407 -3.842 1.00 0.00 S ATOM 0 H CYS A 18 -9.069 -1.988 -5.538 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.776 -1.436 -4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.434 0.121 -5.442 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.283 0.243 -3.914 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.086 0.892 -3.362 1.00 0.00 H new ATOM 218 N ARG A 19 -6.969 -1.036 -1.733 1.00 0.00 N ATOM 219 CA ARG A 19 -6.969 -1.164 -0.281 1.00 0.00 C ATOM 220 C ARG A 19 -7.135 0.199 0.385 1.00 0.00 C ATOM 221 O ARG A 19 -7.495 0.287 1.559 1.00 0.00 O ATOM 222 CB ARG A 19 -5.671 -1.820 0.195 1.00 0.00 C ATOM 223 CG ARG A 19 -4.517 -0.844 0.352 1.00 0.00 C ATOM 224 CD ARG A 19 -3.325 -1.496 1.035 1.00 0.00 C ATOM 225 NE ARG A 19 -2.479 -0.517 1.712 1.00 0.00 N ATOM 226 CZ ARG A 19 -1.681 -0.816 2.731 1.00 0.00 C ATOM 227 NH1 ARG A 19 -1.619 -2.059 3.187 1.00 0.00 N ATOM 228 NH2 ARG A 19 -0.941 0.131 3.296 1.00 0.00 N ATOM 0 H ARG A 19 -6.163 -0.539 -2.113 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.812 -1.794 0.003 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.852 -2.312 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.385 -2.597 -0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.218 -0.472 -0.628 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.844 0.018 0.934 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.679 -2.231 1.758 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.734 -2.036 0.295 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.502 0.449 1.385 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.185 -2.789 2.755 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.005 -2.285 3.970 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.985 1.089 2.948 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.328 -0.099 4.078 1.00 0.00 H new ATOM 242 N ILE A 20 -6.871 1.258 -0.373 1.00 0.00 N ATOM 243 CA ILE A 20 -6.993 2.615 0.144 1.00 0.00 C ATOM 244 C ILE A 20 -8.424 3.127 0.015 1.00 0.00 C ATOM 245 O ILE A 20 -8.957 3.749 0.934 1.00 0.00 O ATOM 246 CB ILE A 20 -6.046 3.584 -0.590 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.591 3.150 -0.401 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.249 5.005 -0.088 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.648 3.731 -1.432 1.00 0.00 C ATOM 0 H ILE A 20 -6.571 1.202 -1.346 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.717 2.577 1.198 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.278 3.559 -1.655 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.258 3.448 0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.536 2.062 -0.443 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.573 5.677 -0.616 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.279 5.311 -0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.040 5.047 0.981 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.634 3.381 -1.236 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.956 3.412 -2.428 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.673 4.819 -1.376 1.00 0.00 H new ATOM 261 N CYS A 21 -9.041 2.858 -1.131 1.00 0.00 N ATOM 262 CA CYS A 21 -10.411 3.289 -1.380 1.00 0.00 C ATOM 263 C CYS A 21 -11.359 2.094 -1.418 1.00 0.00 C ATOM 264 O CYS A 21 -12.562 2.234 -1.195 1.00 0.00 O ATOM 265 CB CYS A 21 -10.493 4.060 -2.700 1.00 0.00 C ATOM 266 SG CYS A 21 -10.385 3.008 -4.183 1.00 0.00 S ATOM 0 H CYS A 21 -8.614 2.344 -1.901 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.713 3.945 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.432 4.613 -2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.689 4.795 -2.730 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.212 2.449 -4.234 1.00 0.00 H new ATOM 271 N HIS A 22 -10.808 0.917 -1.700 1.00 0.00 N ATOM 272 CA HIS A 22 -11.604 -0.303 -1.766 1.00 0.00 C ATOM 273 C HIS A 22 -12.616 -0.232 -2.905 1.00 0.00 C ATOM 274 O HIS A 22 -13.817 -0.407 -2.694 1.00 0.00 O ATOM 275 CB HIS A 22 -12.328 -0.537 -0.439 1.00 0.00 C ATOM 276 CG HIS A 22 -11.403 -0.680 0.730 1.00 0.00 C ATOM 277 ND1 HIS A 22 -11.513 0.082 1.874 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.348 -1.505 0.929 1.00 0.00 C ATOM 279 CE1 HIS A 22 -10.565 -0.267 2.725 1.00 0.00 C ATOM 280 NE2 HIS A 22 -9.844 -1.228 2.176 1.00 0.00 N ATOM 0 H HIS A 22 -9.814 0.783 -1.886 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.929 -1.137 -1.956 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.008 0.294 -0.254 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.938 -1.436 -0.521 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.973 -2.243 0.236 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.406 0.161 3.704 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.043 -1.689 2.608 1.00 0.00 H new ATOM 288 N CYS A 23 -12.125 0.028 -4.111 1.00 0.00 N ATOM 289 CA CYS A 23 -12.987 0.124 -5.284 1.00 0.00 C ATOM 290 C CYS A 23 -12.368 -0.601 -6.475 1.00 0.00 C ATOM 291 O CYS A 23 -11.153 -0.787 -6.537 1.00 0.00 O ATOM 292 CB CYS A 23 -13.237 1.590 -5.639 1.00 0.00 C ATOM 293 SG CYS A 23 -14.269 2.473 -4.445 1.00 0.00 S ATOM 0 H CYS A 23 -11.134 0.176 -4.303 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.938 -0.353 -5.046 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.278 2.101 -5.722 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.711 1.640 -6.619 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.477 1.717 -3.408 1.00 0.00 H new ATOM 299 N GLU A 24 -13.213 -1.010 -7.416 1.00 0.00 N ATOM 300 CA GLU A 24 -12.749 -1.717 -8.604 1.00 0.00 C ATOM 301 C GLU A 24 -11.593 -0.971 -9.264 1.00 0.00 C ATOM 302 O GLU A 24 -11.533 0.257 -9.232 1.00 0.00 O ATOM 303 CB GLU A 24 -13.895 -1.891 -9.602 1.00 0.00 C ATOM 304 CG GLU A 24 -14.675 -3.181 -9.415 1.00 0.00 C ATOM 305 CD GLU A 24 -15.663 -3.434 -10.537 1.00 0.00 C ATOM 306 OE1 GLU A 24 -16.691 -2.727 -10.594 1.00 0.00 O ATOM 307 OE2 GLU A 24 -15.408 -4.339 -11.359 1.00 0.00 O ATOM 0 H GLU A 24 -14.222 -0.864 -7.379 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.395 -2.700 -8.295 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.578 -1.047 -9.509 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.491 -1.864 -10.614 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.978 -4.017 -9.354 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -15.210 -3.143 -8.466 1.00 0.00 H new ATOM 314 N GLY A 25 -10.675 -1.724 -9.863 1.00 0.00 N ATOM 315 CA GLY A 25 -9.533 -1.118 -10.522 1.00 0.00 C ATOM 316 C GLY A 25 -9.926 -0.332 -11.757 1.00 0.00 C ATOM 317 O GLY A 25 -10.626 -0.845 -12.630 1.00 0.00 O ATOM 0 H GLY A 25 -10.702 -2.743 -9.903 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.022 -0.457 -9.822 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.823 -1.897 -10.801 1.00 0.00 H new ATOM 321 N ASP A 26 -9.476 0.915 -11.830 1.00 0.00 N ATOM 322 CA ASP A 26 -9.786 1.774 -12.967 1.00 0.00 C ATOM 323 C ASP A 26 -8.732 1.628 -14.061 1.00 0.00 C ATOM 324 O ASP A 26 -7.625 1.152 -13.810 1.00 0.00 O ATOM 325 CB ASP A 26 -9.876 3.235 -12.520 1.00 0.00 C ATOM 326 CG ASP A 26 -10.916 3.445 -11.438 1.00 0.00 C ATOM 327 OD1 ASP A 26 -10.845 2.750 -10.403 1.00 0.00 O ATOM 328 OD2 ASP A 26 -11.803 4.305 -11.626 1.00 0.00 O ATOM 0 H ASP A 26 -8.895 1.354 -11.116 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.750 1.466 -13.372 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.903 3.560 -12.153 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.118 3.861 -13.379 1.00 0.00 H new ATOM 333 N ASP A 27 -9.085 2.041 -15.273 1.00 0.00 N ATOM 334 CA ASP A 27 -8.170 1.956 -16.406 1.00 0.00 C ATOM 335 C ASP A 27 -6.903 2.763 -16.142 1.00 0.00 C ATOM 336 O ASP A 27 -5.797 2.314 -16.442 1.00 0.00 O ATOM 337 CB ASP A 27 -8.853 2.458 -17.679 1.00 0.00 C ATOM 338 CG ASP A 27 -8.199 1.922 -18.937 1.00 0.00 C ATOM 339 OD1 ASP A 27 -7.959 0.699 -19.005 1.00 0.00 O ATOM 340 OD2 ASP A 27 -7.925 2.727 -19.853 1.00 0.00 O ATOM 0 H ASP A 27 -9.998 2.438 -15.497 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.892 0.910 -16.540 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -9.902 2.164 -17.665 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.828 3.548 -17.696 1.00 0.00 H new ATOM 345 N GLU A 28 -7.072 3.955 -15.580 1.00 0.00 N ATOM 346 CA GLU A 28 -5.941 4.824 -15.278 1.00 0.00 C ATOM 347 C GLU A 28 -5.423 4.573 -13.864 1.00 0.00 C ATOM 348 O GLU A 28 -4.241 4.767 -13.581 1.00 0.00 O ATOM 349 CB GLU A 28 -6.342 6.293 -15.432 1.00 0.00 C ATOM 350 CG GLU A 28 -6.222 6.811 -16.855 1.00 0.00 C ATOM 351 CD GLU A 28 -6.503 8.297 -16.961 1.00 0.00 C ATOM 352 OE1 GLU A 28 -6.138 9.039 -16.025 1.00 0.00 O ATOM 353 OE2 GLU A 28 -7.088 8.718 -17.981 1.00 0.00 O ATOM 0 H GLU A 28 -7.981 4.341 -15.325 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.143 4.596 -15.985 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.371 6.417 -15.095 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.717 6.902 -14.779 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.218 6.607 -17.228 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.917 6.267 -17.495 1.00 0.00 H new ATOM 360 N SER A 29 -6.318 4.140 -12.981 1.00 0.00 N ATOM 361 CA SER A 29 -5.954 3.866 -11.596 1.00 0.00 C ATOM 362 C SER A 29 -6.190 2.398 -11.253 1.00 0.00 C ATOM 363 O SER A 29 -6.868 2.063 -10.281 1.00 0.00 O ATOM 364 CB SER A 29 -6.758 4.759 -10.649 1.00 0.00 C ATOM 365 OG SER A 29 -6.281 6.093 -10.679 1.00 0.00 O ATOM 0 H SER A 29 -7.300 3.972 -13.200 1.00 0.00 H new ATOM 0 HA SER A 29 -4.893 4.083 -11.475 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.811 4.739 -10.931 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.693 4.369 -9.633 1.00 0.00 H new ATOM 0 HG SER A 29 -6.812 6.644 -10.067 1.00 0.00 H new ATOM 371 N PRO A 30 -5.618 1.501 -12.069 1.00 0.00 N ATOM 372 CA PRO A 30 -5.751 0.054 -11.873 1.00 0.00 C ATOM 373 C PRO A 30 -4.994 -0.436 -10.644 1.00 0.00 C ATOM 374 O PRO A 30 -4.298 0.335 -9.982 1.00 0.00 O ATOM 375 CB PRO A 30 -5.140 -0.534 -13.147 1.00 0.00 C ATOM 376 CG PRO A 30 -4.190 0.507 -13.628 1.00 0.00 C ATOM 377 CD PRO A 30 -4.797 1.829 -13.247 1.00 0.00 C ATOM 0 HA PRO A 30 -6.787 -0.241 -11.705 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.627 -1.474 -12.943 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.907 -0.745 -13.893 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.209 0.382 -13.170 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.049 0.439 -14.707 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.032 2.569 -13.010 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.401 2.242 -14.055 1.00 0.00 H new ATOM 385 N LEU A 31 -5.133 -1.723 -10.343 1.00 0.00 N ATOM 386 CA LEU A 31 -4.462 -2.316 -9.192 1.00 0.00 C ATOM 387 C LEU A 31 -3.044 -2.750 -9.553 1.00 0.00 C ATOM 388 O LEU A 31 -2.838 -3.824 -10.119 1.00 0.00 O ATOM 389 CB LEU A 31 -5.258 -3.516 -8.675 1.00 0.00 C ATOM 390 CG LEU A 31 -6.754 -3.285 -8.457 1.00 0.00 C ATOM 391 CD1 LEU A 31 -7.464 -4.604 -8.196 1.00 0.00 C ATOM 392 CD2 LEU A 31 -6.981 -2.317 -7.306 1.00 0.00 C ATOM 0 H LEU A 31 -5.704 -2.375 -10.880 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.404 -1.561 -8.408 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.137 -4.338 -9.380 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.819 -3.838 -7.731 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.171 -2.845 -9.363 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.528 -4.421 -8.043 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.329 -5.265 -9.052 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.045 -5.073 -7.306 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.051 -2.164 -7.165 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.550 -2.729 -6.394 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.505 -1.363 -7.534 1.00 0.00 H new ATOM 404 N ILE A 32 -2.071 -1.908 -9.221 1.00 0.00 N ATOM 405 CA ILE A 32 -0.673 -2.206 -9.507 1.00 0.00 C ATOM 406 C ILE A 32 0.104 -2.481 -8.224 1.00 0.00 C ATOM 407 O ILE A 32 -0.203 -1.927 -7.167 1.00 0.00 O ATOM 408 CB ILE A 32 0.004 -1.050 -10.267 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.215 0.272 -9.529 1.00 0.00 C ATOM 410 CG2 ILE A 32 -0.531 -0.965 -11.688 1.00 0.00 C ATOM 411 CD1 ILE A 32 0.819 1.326 -9.858 1.00 0.00 C ATOM 0 H ILE A 32 -2.225 -1.014 -8.754 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.662 -3.098 -10.133 1.00 0.00 H new ATOM 0 HB ILE A 32 1.075 -1.244 -10.315 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.205 0.656 -9.775 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.203 0.086 -8.455 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.043 -0.143 -12.212 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.328 -1.900 -12.210 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.607 -0.791 -11.662 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.601 2.236 -9.299 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.810 0.961 -9.586 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.792 1.541 -10.926 1.00 0.00 H new ATOM 423 N THR A 33 1.114 -3.339 -8.323 1.00 0.00 N ATOM 424 CA THR A 33 1.936 -3.688 -7.171 1.00 0.00 C ATOM 425 C THR A 33 2.967 -2.603 -6.883 1.00 0.00 C ATOM 426 O THR A 33 3.886 -2.362 -7.667 1.00 0.00 O ATOM 427 CB THR A 33 2.665 -5.028 -7.385 1.00 0.00 C ATOM 428 OG1 THR A 33 3.515 -4.945 -8.535 1.00 0.00 O ATOM 429 CG2 THR A 33 1.668 -6.163 -7.567 1.00 0.00 C ATOM 0 H THR A 33 1.383 -3.805 -9.189 1.00 0.00 H new ATOM 0 HA THR A 33 1.262 -3.782 -6.319 1.00 0.00 H new ATOM 0 HB THR A 33 3.269 -5.233 -6.501 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.784 -4.013 -8.676 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.206 -7.099 -7.717 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.041 -6.242 -6.679 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.042 -5.961 -8.436 1.00 0.00 H new ATOM 437 N PRO A 34 2.815 -1.931 -5.732 1.00 0.00 N ATOM 438 CA PRO A 34 3.725 -0.860 -5.314 1.00 0.00 C ATOM 439 C PRO A 34 5.106 -1.387 -4.938 1.00 0.00 C ATOM 440 O PRO A 34 6.102 -0.670 -5.030 1.00 0.00 O ATOM 441 CB PRO A 34 3.029 -0.261 -4.090 1.00 0.00 C ATOM 442 CG PRO A 34 2.185 -1.366 -3.555 1.00 0.00 C ATOM 443 CD PRO A 34 1.743 -2.165 -4.750 1.00 0.00 C ATOM 0 HA PRO A 34 3.904 -0.141 -6.114 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.753 0.078 -3.349 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.423 0.603 -4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.749 -1.986 -2.858 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.327 -0.973 -3.009 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.641 -3.223 -4.510 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.776 -1.828 -5.123 1.00 0.00 H new ATOM 451 N CYS A 35 5.158 -2.645 -4.513 1.00 0.00 N ATOM 452 CA CYS A 35 6.416 -3.269 -4.122 1.00 0.00 C ATOM 453 C CYS A 35 6.311 -4.790 -4.183 1.00 0.00 C ATOM 454 O CYS A 35 5.238 -5.340 -4.434 1.00 0.00 O ATOM 455 CB CYS A 35 6.811 -2.831 -2.710 1.00 0.00 C ATOM 456 SG CYS A 35 5.658 -3.382 -1.412 1.00 0.00 S ATOM 0 H CYS A 35 4.343 -3.252 -4.431 1.00 0.00 H new ATOM 0 HA CYS A 35 7.185 -2.946 -4.824 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.805 -3.217 -2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.878 -1.743 -2.684 1.00 0.00 H new ATOM 0 HG CYS A 35 6.218 -4.316 -0.702 1.00 0.00 H new ATOM 461 N HIS A 36 7.433 -5.465 -3.952 1.00 0.00 N ATOM 462 CA HIS A 36 7.467 -6.923 -3.980 1.00 0.00 C ATOM 463 C HIS A 36 6.298 -7.509 -3.194 1.00 0.00 C ATOM 464 O HIS A 36 5.621 -8.427 -3.659 1.00 0.00 O ATOM 465 CB HIS A 36 8.790 -7.434 -3.406 1.00 0.00 C ATOM 466 CG HIS A 36 8.767 -7.617 -1.920 1.00 0.00 C ATOM 467 ND1 HIS A 36 8.678 -8.853 -1.315 1.00 0.00 N ATOM 468 CD2 HIS A 36 8.824 -6.711 -0.916 1.00 0.00 C ATOM 469 CE1 HIS A 36 8.680 -8.699 -0.003 1.00 0.00 C ATOM 470 NE2 HIS A 36 8.768 -7.409 0.266 1.00 0.00 N ATOM 0 H HIS A 36 8.330 -5.026 -3.744 1.00 0.00 H new ATOM 0 HA HIS A 36 7.381 -7.244 -5.018 1.00 0.00 H new ATOM 0 HB2 HIS A 36 9.038 -8.385 -3.877 1.00 0.00 H new ATOM 0 HB3 HIS A 36 9.584 -6.733 -3.665 1.00 0.00 H new ATOM 0 HD1 HIS A 36 8.620 -9.746 -1.804 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.899 -5.639 -1.024 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.620 -9.493 0.726 1.00 0.00 H new ATOM 478 N CYS A 37 6.067 -6.974 -2.000 1.00 0.00 N ATOM 479 CA CYS A 37 4.981 -7.444 -1.148 1.00 0.00 C ATOM 480 C CYS A 37 3.709 -7.665 -1.961 1.00 0.00 C ATOM 481 O CYS A 37 3.023 -6.713 -2.335 1.00 0.00 O ATOM 482 CB CYS A 37 4.714 -6.439 -0.026 1.00 0.00 C ATOM 483 SG CYS A 37 6.135 -6.165 1.080 1.00 0.00 S ATOM 0 H CYS A 37 6.618 -6.214 -1.600 1.00 0.00 H new ATOM 0 HA CYS A 37 5.282 -8.396 -0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.422 -5.486 -0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.868 -6.788 0.566 1.00 0.00 H new ATOM 0 HG CYS A 37 7.093 -6.987 0.768 1.00 0.00 H new ATOM 520 N LEU A 41 -4.110 -7.074 0.079 1.00 0.00 N ATOM 521 CA LEU A 41 -4.790 -6.032 -0.683 1.00 0.00 C ATOM 522 C LEU A 41 -3.809 -4.946 -1.114 1.00 0.00 C ATOM 523 O LEU A 41 -4.198 -3.953 -1.730 1.00 0.00 O ATOM 524 CB LEU A 41 -5.917 -5.417 0.147 1.00 0.00 C ATOM 525 CG LEU A 41 -7.081 -6.347 0.492 1.00 0.00 C ATOM 526 CD1 LEU A 41 -7.658 -6.970 -0.770 1.00 0.00 C ATOM 527 CD2 LEU A 41 -6.630 -7.428 1.464 1.00 0.00 C ATOM 0 HA LEU A 41 -5.215 -6.489 -1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.492 -5.039 1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.313 -4.558 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 41 -7.862 -5.758 0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.485 -7.629 -0.505 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.019 -6.183 -1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.884 -7.546 -1.278 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.471 -8.080 1.698 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.831 -8.015 1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.264 -6.964 2.380 1.00 0.00 H new ATOM 539 N HIS A 42 -2.536 -5.142 -0.788 1.00 0.00 N ATOM 540 CA HIS A 42 -1.499 -4.180 -1.144 1.00 0.00 C ATOM 541 C HIS A 42 -1.821 -3.499 -2.470 1.00 0.00 C ATOM 542 O HIS A 42 -1.520 -2.321 -2.665 1.00 0.00 O ATOM 543 CB HIS A 42 -0.138 -4.873 -1.230 1.00 0.00 C ATOM 544 CG HIS A 42 1.010 -3.985 -0.861 1.00 0.00 C ATOM 545 ND1 HIS A 42 0.987 -3.136 0.225 1.00 0.00 N ATOM 546 CD2 HIS A 42 2.223 -3.820 -1.440 1.00 0.00 C ATOM 547 CE1 HIS A 42 2.134 -2.485 0.297 1.00 0.00 C ATOM 548 NE2 HIS A 42 2.902 -2.882 -0.701 1.00 0.00 N ATOM 0 H HIS A 42 -2.197 -5.958 -0.278 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.462 -3.419 -0.365 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.140 -5.743 -0.573 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.010 -5.241 -2.245 1.00 0.00 H new ATOM 0 HD2 HIS A 42 2.588 -4.331 -2.319 1.00 0.00 H new ATOM 0 HE1 HIS A 42 2.399 -1.752 1.045 1.00 0.00 H new ATOM 0 HE2 HIS A 42 3.846 -2.547 -0.892 1.00 0.00 H new ATOM 556 N PHE A 43 -2.435 -4.248 -3.381 1.00 0.00 N ATOM 557 CA PHE A 43 -2.796 -3.717 -4.690 1.00 0.00 C ATOM 558 C PHE A 43 -3.556 -2.401 -4.552 1.00 0.00 C ATOM 559 O PHE A 43 -4.779 -2.389 -4.412 1.00 0.00 O ATOM 560 CB PHE A 43 -3.646 -4.732 -5.458 1.00 0.00 C ATOM 561 CG PHE A 43 -3.358 -6.158 -5.087 1.00 0.00 C ATOM 562 CD1 PHE A 43 -2.068 -6.659 -5.157 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.376 -6.999 -4.667 1.00 0.00 C ATOM 564 CE1 PHE A 43 -1.800 -7.971 -4.817 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.115 -8.312 -4.326 1.00 0.00 C ATOM 566 CZ PHE A 43 -2.824 -8.799 -4.400 1.00 0.00 C ATOM 0 H PHE A 43 -2.693 -5.224 -3.236 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.877 -3.529 -5.245 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.700 -4.523 -5.275 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.476 -4.602 -6.527 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.263 -6.016 -5.481 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.387 -6.623 -4.605 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.790 -8.349 -4.877 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.919 -8.957 -4.002 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.616 -9.824 -4.132 1.00 0.00 H new ATOM 576 N VAL A 44 -2.822 -1.294 -4.592 1.00 0.00 N ATOM 577 CA VAL A 44 -3.425 0.028 -4.473 1.00 0.00 C ATOM 578 C VAL A 44 -3.519 0.714 -5.831 1.00 0.00 C ATOM 579 O VAL A 44 -2.895 0.283 -6.801 1.00 0.00 O ATOM 580 CB VAL A 44 -2.624 0.926 -3.511 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.270 0.166 -2.241 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.370 1.452 -4.194 1.00 0.00 C ATOM 0 H VAL A 44 -1.808 -1.286 -4.706 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.428 -0.117 -4.072 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.245 1.778 -3.235 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.704 0.816 -1.574 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.184 -0.157 -1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.667 -0.706 -2.495 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.816 2.084 -3.500 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.744 0.614 -4.500 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.651 2.035 -5.071 1.00 0.00 H new ATOM 592 N HIS A 45 -4.303 1.786 -5.893 1.00 0.00 N ATOM 593 CA HIS A 45 -4.478 2.534 -7.134 1.00 0.00 C ATOM 594 C HIS A 45 -3.325 3.509 -7.347 1.00 0.00 C ATOM 595 O HIS A 45 -2.982 4.284 -6.455 1.00 0.00 O ATOM 596 CB HIS A 45 -5.806 3.292 -7.114 1.00 0.00 C ATOM 597 CG HIS A 45 -6.999 2.415 -7.337 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.294 2.839 -7.126 1.00 0.00 N ATOM 599 CD2 HIS A 45 -7.089 1.131 -7.755 1.00 0.00 C ATOM 600 CE1 HIS A 45 -9.129 1.854 -7.405 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.423 0.806 -7.789 1.00 0.00 N ATOM 0 H HIS A 45 -4.827 2.156 -5.100 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.487 1.823 -7.960 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -5.912 3.798 -6.154 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -5.785 4.065 -7.882 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -8.565 3.768 -6.805 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.265 0.482 -8.014 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.206 1.898 -7.332 1.00 0.00 H new ATOM 609 N GLN A 46 -2.731 3.465 -8.535 1.00 0.00 N ATOM 610 CA GLN A 46 -1.615 4.344 -8.865 1.00 0.00 C ATOM 611 C GLN A 46 -1.818 5.730 -8.261 1.00 0.00 C ATOM 612 O GLN A 46 -0.873 6.350 -7.775 1.00 0.00 O ATOM 613 CB GLN A 46 -1.455 4.454 -10.382 1.00 0.00 C ATOM 614 CG GLN A 46 -0.482 5.538 -10.815 1.00 0.00 C ATOM 615 CD GLN A 46 -1.047 6.934 -10.639 1.00 0.00 C ATOM 616 OE1 GLN A 46 -2.263 7.127 -10.633 1.00 0.00 O ATOM 617 NE2 GLN A 46 -0.165 7.916 -10.494 1.00 0.00 N ATOM 0 H GLN A 46 -3.004 2.830 -9.285 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.708 3.912 -8.442 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.115 3.495 -10.773 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.429 4.653 -10.828 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.438 5.447 -10.237 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.217 5.387 -11.862 1.00 0.00 H new ATOM 0 HE21 GLN A 46 0.834 7.710 -10.505 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -0.486 8.876 -10.371 1.00 0.00 H new ATOM 626 N ALA A 47 -3.057 6.210 -8.296 1.00 0.00 N ATOM 627 CA ALA A 47 -3.383 7.521 -7.752 1.00 0.00 C ATOM 628 C ALA A 47 -3.491 7.473 -6.231 1.00 0.00 C ATOM 629 O ALA A 47 -2.722 8.124 -5.523 1.00 0.00 O ATOM 630 CB ALA A 47 -4.680 8.037 -8.358 1.00 0.00 C ATOM 0 H ALA A 47 -3.851 5.710 -8.696 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.575 8.205 -8.012 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.911 9.018 -7.942 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.569 8.118 -9.439 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.490 7.345 -8.127 1.00 0.00 H new ATOM 636 N CYS A 48 -4.449 6.698 -5.735 1.00 0.00 N ATOM 637 CA CYS A 48 -4.659 6.565 -4.298 1.00 0.00 C ATOM 638 C CYS A 48 -3.327 6.551 -3.553 1.00 0.00 C ATOM 639 O CYS A 48 -3.131 7.296 -2.593 1.00 0.00 O ATOM 640 CB CYS A 48 -5.441 5.287 -3.992 1.00 0.00 C ATOM 641 SG CYS A 48 -7.199 5.359 -4.465 1.00 0.00 S ATOM 0 H CYS A 48 -5.093 6.152 -6.307 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.236 7.425 -3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.970 4.453 -4.512 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.371 5.078 -2.924 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.723 4.173 -4.368 1.00 0.00 H new ATOM 646 N LEU A 49 -2.413 5.697 -4.003 1.00 0.00 N ATOM 647 CA LEU A 49 -1.099 5.585 -3.381 1.00 0.00 C ATOM 648 C LEU A 49 -0.597 6.949 -2.917 1.00 0.00 C ATOM 649 O LEU A 49 -0.103 7.091 -1.799 1.00 0.00 O ATOM 650 CB LEU A 49 -0.100 4.967 -4.361 1.00 0.00 C ATOM 651 CG LEU A 49 1.333 4.812 -3.849 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.378 3.852 -2.671 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.248 4.331 -4.966 1.00 0.00 C ATOM 0 H LEU A 49 -2.559 5.073 -4.796 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.191 4.937 -2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.469 3.984 -4.653 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.079 5.580 -5.262 1.00 0.00 H new ATOM 0 HG LEU A 49 1.685 5.786 -3.511 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.405 3.754 -2.320 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.754 4.237 -1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.007 2.876 -2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.264 4.226 -4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.897 3.367 -5.334 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.239 5.055 -5.781 1.00 0.00 H new ATOM 665 N GLN A 50 -0.730 7.948 -3.783 1.00 0.00 N ATOM 666 CA GLN A 50 -0.292 9.301 -3.461 1.00 0.00 C ATOM 667 C GLN A 50 -0.923 9.782 -2.159 1.00 0.00 C ATOM 668 O GLN A 50 -0.221 10.157 -1.220 1.00 0.00 O ATOM 669 CB GLN A 50 -0.647 10.259 -4.599 1.00 0.00 C ATOM 670 CG GLN A 50 -0.141 9.804 -5.959 1.00 0.00 C ATOM 671 CD GLN A 50 -0.927 10.408 -7.106 1.00 0.00 C ATOM 672 OE1 GLN A 50 -1.511 11.483 -6.975 1.00 0.00 O ATOM 673 NE2 GLN A 50 -0.945 9.717 -8.240 1.00 0.00 N ATOM 0 H GLN A 50 -1.137 7.846 -4.713 1.00 0.00 H new ATOM 0 HA GLN A 50 0.790 9.285 -3.334 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.730 10.372 -4.643 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.233 11.243 -4.377 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.910 10.075 -6.061 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.197 8.717 -6.018 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.446 8.829 -8.304 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.457 10.074 -9.047 1.00 0.00 H new ATOM 682 N GLN A 51 -2.251 9.769 -2.111 1.00 0.00 N ATOM 683 CA GLN A 51 -2.976 10.206 -0.924 1.00 0.00 C ATOM 684 C GLN A 51 -2.392 9.573 0.335 1.00 0.00 C ATOM 685 O GLN A 51 -2.241 10.235 1.361 1.00 0.00 O ATOM 686 CB GLN A 51 -4.459 9.850 -1.047 1.00 0.00 C ATOM 687 CG GLN A 51 -5.162 10.559 -2.193 1.00 0.00 C ATOM 688 CD GLN A 51 -5.104 12.069 -2.068 1.00 0.00 C ATOM 689 OE1 GLN A 51 -4.730 12.604 -1.024 1.00 0.00 O ATOM 690 NE2 GLN A 51 -5.475 12.766 -3.136 1.00 0.00 N ATOM 0 H GLN A 51 -2.846 9.461 -2.880 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.874 11.288 -0.845 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.555 8.773 -1.183 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.963 10.099 -0.113 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -4.705 10.258 -3.136 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.204 10.241 -2.228 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.778 12.282 -3.981 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.457 13.786 -3.111 1.00 0.00 H new ATOM 699 N TRP A 52 -2.066 8.289 0.248 1.00 0.00 N ATOM 700 CA TRP A 52 -1.498 7.566 1.380 1.00 0.00 C ATOM 701 C TRP A 52 -0.077 8.037 1.669 1.00 0.00 C ATOM 702 O TRP A 52 0.229 8.469 2.781 1.00 0.00 O ATOM 703 CB TRP A 52 -1.505 6.061 1.107 1.00 0.00 C ATOM 704 CG TRP A 52 -0.779 5.265 2.149 1.00 0.00 C ATOM 705 CD1 TRP A 52 -1.319 4.685 3.261 1.00 0.00 C ATOM 706 CD2 TRP A 52 0.621 4.963 2.176 1.00 0.00 C ATOM 707 NE1 TRP A 52 -0.339 4.041 3.978 1.00 0.00 N ATOM 708 CE2 TRP A 52 0.859 4.196 3.333 1.00 0.00 C ATOM 709 CE3 TRP A 52 1.695 5.265 1.334 1.00 0.00 C ATOM 710 CZ2 TRP A 52 2.127 3.729 3.667 1.00 0.00 C ATOM 711 CZ3 TRP A 52 2.953 4.801 1.668 1.00 0.00 C ATOM 712 CH2 TRP A 52 3.161 4.039 2.826 1.00 0.00 C ATOM 0 H TRP A 52 -2.185 7.727 -0.595 1.00 0.00 H new ATOM 0 HA TRP A 52 -2.114 7.771 2.256 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.537 5.714 1.049 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.050 5.873 0.134 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.362 4.726 3.537 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.481 3.530 4.849 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.544 5.850 0.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.289 3.142 4.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.791 5.029 1.026 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.156 3.690 3.059 1.00 0.00 H new ATOM 723 N ILE A 53 0.786 7.950 0.663 1.00 0.00 N ATOM 724 CA ILE A 53 2.175 8.369 0.810 1.00 0.00 C ATOM 725 C ILE A 53 2.285 9.607 1.694 1.00 0.00 C ATOM 726 O ILE A 53 3.212 9.732 2.494 1.00 0.00 O ATOM 727 CB ILE A 53 2.820 8.668 -0.556 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.071 7.367 -1.322 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.119 9.439 -0.371 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.578 7.584 -2.730 1.00 0.00 C ATOM 0 H ILE A 53 0.549 7.593 -0.263 1.00 0.00 H new ATOM 0 HA ILE A 53 2.706 7.542 1.280 1.00 0.00 H new ATOM 0 HB ILE A 53 2.134 9.284 -1.138 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.795 6.765 -0.773 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.145 6.794 -1.362 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.563 9.643 -1.345 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.914 10.381 0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.812 8.847 0.227 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.734 6.620 -3.213 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.845 8.159 -3.296 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.521 8.130 -2.697 1.00 0.00 H new ATOM 742 N LYS A 54 1.331 10.520 1.545 1.00 0.00 N ATOM 743 CA LYS A 54 1.318 11.748 2.331 1.00 0.00 C ATOM 744 C LYS A 54 0.882 11.471 3.766 1.00 0.00 C ATOM 745 O LYS A 54 1.606 11.774 4.714 1.00 0.00 O ATOM 746 CB LYS A 54 0.381 12.776 1.692 1.00 0.00 C ATOM 747 CG LYS A 54 0.738 13.113 0.254 1.00 0.00 C ATOM 748 CD LYS A 54 0.097 14.418 -0.188 1.00 0.00 C ATOM 749 CE LYS A 54 0.910 15.097 -1.279 1.00 0.00 C ATOM 750 NZ LYS A 54 1.932 16.023 -0.715 1.00 0.00 N ATOM 0 H LYS A 54 0.557 10.433 0.887 1.00 0.00 H new ATOM 0 HA LYS A 54 2.331 12.149 2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.640 12.395 1.724 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.399 13.690 2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.821 13.186 0.155 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.412 12.306 -0.402 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.912 14.224 -0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.004 15.087 0.668 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.403 14.340 -1.889 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.242 15.651 -1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.465 16.466 -1.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.460 16.761 -0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.585 15.490 -0.106 1.00 0.00 H new ATOM 764 N SER A 55 -0.304 10.891 3.918 1.00 0.00 N ATOM 765 CA SER A 55 -0.837 10.575 5.238 1.00 0.00 C ATOM 766 C SER A 55 0.215 9.876 6.095 1.00 0.00 C ATOM 767 O SER A 55 0.431 10.239 7.251 1.00 0.00 O ATOM 768 CB SER A 55 -2.078 9.690 5.112 1.00 0.00 C ATOM 769 OG SER A 55 -1.731 8.316 5.146 1.00 0.00 O ATOM 0 H SER A 55 -0.914 10.630 3.143 1.00 0.00 H new ATOM 0 HA SER A 55 -1.115 11.510 5.724 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.771 9.913 5.923 1.00 0.00 H new ATOM 0 HB3 SER A 55 -2.595 9.915 4.179 1.00 0.00 H new ATOM 0 HG SER A 55 -2.542 7.772 5.065 1.00 0.00 H new ATOM 775 N SER A 56 0.865 8.870 5.519 1.00 0.00 N ATOM 776 CA SER A 56 1.892 8.117 6.229 1.00 0.00 C ATOM 777 C SER A 56 3.251 8.798 6.103 1.00 0.00 C ATOM 778 O SER A 56 4.081 8.725 7.009 1.00 0.00 O ATOM 779 CB SER A 56 1.973 6.688 5.688 1.00 0.00 C ATOM 780 OG SER A 56 0.920 5.889 6.200 1.00 0.00 O ATOM 0 H SER A 56 0.699 8.558 4.562 1.00 0.00 H new ATOM 0 HA SER A 56 1.618 8.084 7.284 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.925 6.705 4.599 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.933 6.247 5.958 1.00 0.00 H new ATOM 0 HG SER A 56 0.608 5.273 5.504 1.00 0.00 H new ATOM 786 N ASP A 57 3.471 9.460 4.973 1.00 0.00 N ATOM 787 CA ASP A 57 4.729 10.156 4.726 1.00 0.00 C ATOM 788 C ASP A 57 5.862 9.163 4.491 1.00 0.00 C ATOM 789 O ASP A 57 7.007 9.407 4.876 1.00 0.00 O ATOM 790 CB ASP A 57 5.070 11.069 5.905 1.00 0.00 C ATOM 791 CG ASP A 57 6.127 12.098 5.553 1.00 0.00 C ATOM 792 OD1 ASP A 57 6.236 12.453 4.360 1.00 0.00 O ATOM 793 OD2 ASP A 57 6.844 12.548 6.470 1.00 0.00 O ATOM 0 H ASP A 57 2.795 9.530 4.213 1.00 0.00 H new ATOM 0 HA ASP A 57 4.611 10.763 3.828 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.167 11.580 6.239 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.421 10.463 6.741 1.00 0.00 H new ATOM 798 N THR A 58 5.537 8.040 3.858 1.00 0.00 N ATOM 799 CA THR A 58 6.527 7.008 3.574 1.00 0.00 C ATOM 800 C THR A 58 6.444 6.553 2.121 1.00 0.00 C ATOM 801 O THR A 58 5.776 5.568 1.807 1.00 0.00 O ATOM 802 CB THR A 58 6.345 5.787 4.494 1.00 0.00 C ATOM 803 OG1 THR A 58 6.272 6.209 5.860 1.00 0.00 O ATOM 804 CG2 THR A 58 7.494 4.804 4.322 1.00 0.00 C ATOM 0 H THR A 58 4.595 7.822 3.532 1.00 0.00 H new ATOM 0 HA THR A 58 7.506 7.449 3.759 1.00 0.00 H new ATOM 0 HB THR A 58 5.416 5.288 4.219 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.155 5.427 6.438 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.344 3.950 4.982 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.528 4.462 3.288 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.434 5.295 4.573 1.00 0.00 H new ATOM 812 N ARG A 59 7.129 7.275 1.240 1.00 0.00 N ATOM 813 CA ARG A 59 7.132 6.945 -0.180 1.00 0.00 C ATOM 814 C ARG A 59 7.459 5.470 -0.394 1.00 0.00 C ATOM 815 O ARG A 59 6.949 4.839 -1.321 1.00 0.00 O ATOM 816 CB ARG A 59 8.144 7.816 -0.926 1.00 0.00 C ATOM 817 CG ARG A 59 7.578 9.150 -1.385 1.00 0.00 C ATOM 818 CD ARG A 59 7.387 10.106 -0.218 1.00 0.00 C ATOM 819 NE ARG A 59 8.649 10.698 0.216 1.00 0.00 N ATOM 820 CZ ARG A 59 8.877 11.113 1.457 1.00 0.00 C ATOM 821 NH1 ARG A 59 7.934 11.000 2.382 1.00 0.00 N ATOM 822 NH2 ARG A 59 10.052 11.641 1.776 1.00 0.00 N ATOM 0 H ARG A 59 7.689 8.092 1.485 1.00 0.00 H new ATOM 0 HA ARG A 59 6.135 7.140 -0.575 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.001 7.998 -0.278 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.511 7.269 -1.794 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.249 9.598 -2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 59 6.623 8.989 -1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.696 10.898 -0.507 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.931 9.573 0.616 1.00 0.00 H new ATOM 0 HE ARG A 59 9.396 10.798 -0.471 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.030 10.593 2.142 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.113 11.320 3.334 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.781 11.728 1.068 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.226 11.959 2.729 1.00 0.00 H new ATOM 836 N CYS A 60 8.313 4.928 0.466 1.00 0.00 N ATOM 837 CA CYS A 60 8.710 3.527 0.371 1.00 0.00 C ATOM 838 C CYS A 60 7.774 2.640 1.185 1.00 0.00 C ATOM 839 O CYS A 60 6.808 3.120 1.780 1.00 0.00 O ATOM 840 CB CYS A 60 10.150 3.350 0.855 1.00 0.00 C ATOM 841 SG CYS A 60 11.336 4.466 0.069 1.00 0.00 S ATOM 0 H CYS A 60 8.744 5.437 1.238 1.00 0.00 H new ATOM 0 HA CYS A 60 8.646 3.227 -0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.181 3.505 1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.459 2.321 0.672 1.00 0.00 H new ATOM 0 HG CYS A 60 12.525 4.241 0.545 1.00 0.00 H new ATOM 847 N CYS A 61 8.065 1.344 1.205 1.00 0.00 N ATOM 848 CA CYS A 61 7.249 0.388 1.944 1.00 0.00 C ATOM 849 C CYS A 61 7.489 0.514 3.446 1.00 0.00 C ATOM 850 O CYS A 61 8.419 1.192 3.880 1.00 0.00 O ATOM 851 CB CYS A 61 7.556 -1.039 1.485 1.00 0.00 C ATOM 852 SG CYS A 61 6.305 -2.266 1.984 1.00 0.00 S ATOM 0 H CYS A 61 8.860 0.931 0.718 1.00 0.00 H new ATOM 0 HA CYS A 61 6.201 0.610 1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.646 -1.048 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.524 -1.338 1.887 1.00 0.00 H new ATOM 0 HG CYS A 61 5.848 -2.874 0.929 1.00 0.00 H new ATOM 857 N GLU A 62 6.643 -0.145 4.232 1.00 0.00 N ATOM 858 CA GLU A 62 6.764 -0.106 5.685 1.00 0.00 C ATOM 859 C GLU A 62 7.644 -1.246 6.188 1.00 0.00 C ATOM 860 O GLU A 62 8.349 -1.106 7.189 1.00 0.00 O ATOM 861 CB GLU A 62 5.381 -0.188 6.336 1.00 0.00 C ATOM 862 CG GLU A 62 5.427 -0.272 7.852 1.00 0.00 C ATOM 863 CD GLU A 62 6.375 0.740 8.464 1.00 0.00 C ATOM 864 OE1 GLU A 62 6.018 1.936 8.512 1.00 0.00 O ATOM 865 OE2 GLU A 62 7.475 0.336 8.897 1.00 0.00 O ATOM 0 H GLU A 62 5.868 -0.711 3.888 1.00 0.00 H new ATOM 0 HA GLU A 62 7.232 0.839 5.960 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.800 0.687 6.046 1.00 0.00 H new ATOM 0 HB3 GLU A 62 4.857 -1.061 5.948 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.425 -0.114 8.251 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.733 -1.276 8.147 1.00 0.00 H new ATOM 872 N LEU A 63 7.598 -2.374 5.489 1.00 0.00 N ATOM 873 CA LEU A 63 8.390 -3.540 5.864 1.00 0.00 C ATOM 874 C LEU A 63 9.655 -3.635 5.016 1.00 0.00 C ATOM 875 O LEU A 63 10.764 -3.437 5.512 1.00 0.00 O ATOM 876 CB LEU A 63 7.562 -4.816 5.708 1.00 0.00 C ATOM 877 CG LEU A 63 6.173 -4.797 6.349 1.00 0.00 C ATOM 878 CD1 LEU A 63 5.361 -6.002 5.899 1.00 0.00 C ATOM 879 CD2 LEU A 63 6.286 -4.764 7.866 1.00 0.00 C ATOM 0 H LEU A 63 7.020 -2.506 4.659 1.00 0.00 H new ATOM 0 HA LEU A 63 8.682 -3.429 6.908 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.447 -5.023 4.644 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.126 -5.646 6.134 1.00 0.00 H new ATOM 0 HG LEU A 63 5.656 -3.894 6.024 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.376 -5.972 6.365 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.250 -5.982 4.815 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.874 -6.917 6.194 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.288 -4.751 8.305 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.822 -5.648 8.210 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.828 -3.869 8.171 1.00 0.00 H new ATOM 891 N CYS A 64 9.480 -3.937 3.734 1.00 0.00 N ATOM 892 CA CYS A 64 10.606 -4.056 2.815 1.00 0.00 C ATOM 893 C CYS A 64 11.260 -2.699 2.578 1.00 0.00 C ATOM 894 O CYS A 64 12.364 -2.614 2.038 1.00 0.00 O ATOM 895 CB CYS A 64 10.144 -4.652 1.484 1.00 0.00 C ATOM 896 SG CYS A 64 9.103 -3.535 0.491 1.00 0.00 S ATOM 0 H CYS A 64 8.569 -4.104 3.308 1.00 0.00 H new ATOM 0 HA CYS A 64 11.343 -4.720 3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 64 11.021 -4.930 0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 64 9.589 -5.569 1.682 1.00 0.00 H new ATOM 0 HG CYS A 64 7.994 -3.297 1.126 1.00 0.00 H new ATOM 901 N LYS A 65 10.572 -1.637 2.985 1.00 0.00 N ATOM 902 CA LYS A 65 11.085 -0.282 2.819 1.00 0.00 C ATOM 903 C LYS A 65 11.548 -0.048 1.384 1.00 0.00 C ATOM 904 O LYS A 65 12.658 0.431 1.151 1.00 0.00 O ATOM 905 CB LYS A 65 12.243 -0.031 3.787 1.00 0.00 C ATOM 906 CG LYS A 65 11.826 -0.031 5.248 1.00 0.00 C ATOM 907 CD LYS A 65 11.087 1.244 5.616 1.00 0.00 C ATOM 908 CE LYS A 65 12.050 2.352 6.014 1.00 0.00 C ATOM 909 NZ LYS A 65 11.343 3.505 6.637 1.00 0.00 N ATOM 0 H LYS A 65 9.657 -1.689 3.433 1.00 0.00 H new ATOM 0 HA LYS A 65 10.277 0.416 3.040 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.005 -0.796 3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.703 0.928 3.549 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.188 -0.892 5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 65 12.708 -0.137 5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 65 10.483 1.572 4.770 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.401 1.044 6.439 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.788 1.958 6.713 1.00 0.00 H new ATOM 0 HE3 LYS A 65 12.595 2.693 5.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 12.034 4.238 6.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 10.657 3.898 5.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 10.844 3.185 7.491 1.00 0.00 H new ATOM 923 N TYR A 66 10.691 -0.387 0.428 1.00 0.00 N ATOM 924 CA TYR A 66 11.013 -0.214 -0.983 1.00 0.00 C ATOM 925 C TYR A 66 10.264 0.977 -1.572 1.00 0.00 C ATOM 926 O TYR A 66 9.057 1.121 -1.378 1.00 0.00 O ATOM 927 CB TYR A 66 10.670 -1.483 -1.766 1.00 0.00 C ATOM 928 CG TYR A 66 10.736 -1.306 -3.266 1.00 0.00 C ATOM 929 CD1 TYR A 66 11.956 -1.298 -3.931 1.00 0.00 C ATOM 930 CD2 TYR A 66 9.579 -1.147 -4.018 1.00 0.00 C ATOM 931 CE1 TYR A 66 12.021 -1.136 -5.302 1.00 0.00 C ATOM 932 CE2 TYR A 66 9.634 -0.985 -5.389 1.00 0.00 C ATOM 933 CZ TYR A 66 10.857 -0.981 -6.026 1.00 0.00 C ATOM 934 OH TYR A 66 10.917 -0.819 -7.391 1.00 0.00 O ATOM 0 H TYR A 66 9.768 -0.783 0.604 1.00 0.00 H new ATOM 0 HA TYR A 66 12.083 -0.023 -1.063 1.00 0.00 H new ATOM 0 HB2 TYR A 66 11.356 -2.278 -1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 66 9.667 -1.809 -1.491 1.00 0.00 H new ATOM 0 HD1 TYR A 66 12.869 -1.420 -3.367 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.620 -1.150 -3.522 1.00 0.00 H new ATOM 0 HE1 TYR A 66 12.977 -1.131 -5.804 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.725 -0.862 -5.958 1.00 0.00 H new ATOM 0 HH TYR A 66 10.010 -0.724 -7.749 1.00 0.00 H new ATOM 944 N GLU A 67 10.989 1.828 -2.291 1.00 0.00 N ATOM 945 CA GLU A 67 10.393 3.007 -2.907 1.00 0.00 C ATOM 946 C GLU A 67 9.280 2.612 -3.875 1.00 0.00 C ATOM 947 O GLU A 67 9.479 1.782 -4.761 1.00 0.00 O ATOM 948 CB GLU A 67 11.460 3.819 -3.645 1.00 0.00 C ATOM 949 CG GLU A 67 11.186 5.314 -3.659 1.00 0.00 C ATOM 950 CD GLU A 67 12.402 6.126 -4.060 1.00 0.00 C ATOM 951 OE1 GLU A 67 13.133 5.689 -4.974 1.00 0.00 O ATOM 952 OE2 GLU A 67 12.622 7.199 -3.460 1.00 0.00 O ATOM 0 H GLU A 67 11.989 1.723 -2.461 1.00 0.00 H new ATOM 0 HA GLU A 67 9.962 3.620 -2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.428 3.640 -3.178 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.531 3.461 -4.672 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.370 5.524 -4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.854 5.628 -2.669 1.00 0.00 H new ATOM 959 N PHE A 68 8.109 3.213 -3.697 1.00 0.00 N ATOM 960 CA PHE A 68 6.963 2.924 -4.552 1.00 0.00 C ATOM 961 C PHE A 68 7.111 3.606 -5.908 1.00 0.00 C ATOM 962 O PHE A 68 7.778 4.635 -6.028 1.00 0.00 O ATOM 963 CB PHE A 68 5.668 3.381 -3.877 1.00 0.00 C ATOM 964 CG PHE A 68 5.355 2.633 -2.613 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.603 1.273 -2.517 1.00 0.00 C ATOM 966 CD2 PHE A 68 4.812 3.290 -1.520 1.00 0.00 C ATOM 967 CE1 PHE A 68 5.316 0.582 -1.355 1.00 0.00 C ATOM 968 CE2 PHE A 68 4.523 2.604 -0.356 1.00 0.00 C ATOM 969 CZ PHE A 68 4.774 1.248 -0.273 1.00 0.00 C ATOM 0 H PHE A 68 7.928 3.903 -2.968 1.00 0.00 H new ATOM 0 HA PHE A 68 6.921 1.846 -4.710 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.741 4.445 -3.652 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.841 3.259 -4.576 1.00 0.00 H new ATOM 0 HD1 PHE A 68 6.026 0.747 -3.360 1.00 0.00 H new ATOM 0 HD2 PHE A 68 4.613 4.350 -1.579 1.00 0.00 H new ATOM 0 HE1 PHE A 68 5.515 -0.478 -1.293 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.101 3.128 0.489 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.547 0.710 0.636 1.00 0.00 H new ATOM 979 N ILE A 69 6.486 3.026 -6.927 1.00 0.00 N ATOM 980 CA ILE A 69 6.548 3.578 -8.275 1.00 0.00 C ATOM 981 C ILE A 69 5.753 4.876 -8.374 1.00 0.00 C ATOM 982 O ILE A 69 4.632 4.968 -7.876 1.00 0.00 O ATOM 983 CB ILE A 69 6.010 2.579 -9.317 1.00 0.00 C ATOM 984 CG1 ILE A 69 6.826 1.285 -9.283 1.00 0.00 C ATOM 985 CG2 ILE A 69 6.043 3.196 -10.707 1.00 0.00 C ATOM 986 CD1 ILE A 69 6.218 0.166 -10.100 1.00 0.00 C ATOM 0 H ILE A 69 5.931 2.174 -6.845 1.00 0.00 H new ATOM 0 HA ILE A 69 7.598 3.781 -8.486 1.00 0.00 H new ATOM 0 HB ILE A 69 4.975 2.340 -9.071 1.00 0.00 H new ATOM 0 HG12 ILE A 69 7.831 1.489 -9.652 1.00 0.00 H new ATOM 0 HG13 ILE A 69 6.927 0.956 -8.249 1.00 0.00 H new ATOM 0 HG21 ILE A 69 5.660 2.479 -11.433 1.00 0.00 H new ATOM 0 HG22 ILE A 69 5.424 4.093 -10.722 1.00 0.00 H new ATOM 0 HG23 ILE A 69 7.069 3.459 -10.964 1.00 0.00 H new ATOM 0 HD11 ILE A 69 6.849 -0.720 -10.030 1.00 0.00 H new ATOM 0 HD12 ILE A 69 5.224 -0.065 -9.717 1.00 0.00 H new ATOM 0 HD13 ILE A 69 6.142 0.476 -11.142 1.00 0.00 H new