USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=18 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 18 CYS SG : rot 139:sc= 1.15 USER MOD Set 1.2: A 21 CYS SG : rot -78:sc= -0.402 USER MOD Set 1.3: A 45 HIS : no HE2:sc= -6.16! X(o=-6!,f=-5.8) USER MOD Set 1.4: A 48 CYS SG : rot -170:sc= -0.55 USER MOD Set 2.1: A 35 CYS SG : rot 114:sc= -0.691 USER MOD Set 2.2: A 36 HIS : no HE2:sc= -1.06 K(o=-2,f=-8.3!) USER MOD Set 2.3: A 37 CYS SG : rot -3:sc= 1.47 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -1.48! C(o=-2!,f=-15!) USER MOD Set 2.5: A 61 CYS SG : rot 121:sc= 1.77 USER MOD Set 2.6: A 64 CYS SG : rot -61:sc= -2.02 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 23 CYS SG : rot 54:sc= 0.00794 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= -0.298 K(o=-0.3,f=-1.8!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 179:sc= 0.712 USER MOD Single : A 58 THR OG1 : rot 68:sc= 0.648 USER MOD Single : A 60 CYS SG : rot 180:sc= -0.0476 USER MOD Single : A 65 LYS NZ :NH3+ -176:sc= 0.174 (180deg=0.168) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -9.516 -9.117 -6.017 1.00 0.00 N ATOM 178 CA ASP A 16 -8.404 -8.185 -5.865 1.00 0.00 C ATOM 179 C ASP A 16 -8.847 -6.757 -6.168 1.00 0.00 C ATOM 180 O ASP A 16 -9.162 -6.423 -7.311 1.00 0.00 O ATOM 181 CB ASP A 16 -7.250 -8.580 -6.787 1.00 0.00 C ATOM 182 CG ASP A 16 -7.121 -10.083 -6.942 1.00 0.00 C ATOM 183 OD1 ASP A 16 -7.833 -10.654 -7.795 1.00 0.00 O ATOM 184 OD2 ASP A 16 -6.310 -10.688 -6.210 1.00 0.00 O ATOM 0 HA ASP A 16 -8.064 -8.229 -4.830 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.401 -8.128 -7.767 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.318 -8.177 -6.391 1.00 0.00 H new ATOM 189 N ILE A 17 -8.871 -5.919 -5.137 1.00 0.00 N ATOM 190 CA ILE A 17 -9.275 -4.527 -5.294 1.00 0.00 C ATOM 191 C ILE A 17 -8.431 -3.608 -4.418 1.00 0.00 C ATOM 192 O ILE A 17 -7.723 -4.065 -3.520 1.00 0.00 O ATOM 193 CB ILE A 17 -10.762 -4.330 -4.942 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.040 -4.815 -3.518 1.00 0.00 C ATOM 195 CG2 ILE A 17 -11.644 -5.066 -5.940 1.00 0.00 C ATOM 196 CD1 ILE A 17 -12.191 -4.096 -2.849 1.00 0.00 C ATOM 0 H ILE A 17 -8.616 -6.180 -4.184 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.120 -4.269 -6.342 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.995 -3.267 -4.995 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -11.254 -5.883 -3.542 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.141 -4.684 -2.916 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.692 -4.918 -5.678 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.462 -4.678 -6.942 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.411 -6.131 -5.915 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -12.331 -4.491 -1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -11.971 -3.030 -2.793 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.101 -4.248 -3.429 1.00 0.00 H new ATOM 208 N CYS A 18 -8.513 -2.308 -4.683 1.00 0.00 N ATOM 209 CA CYS A 18 -7.758 -1.322 -3.919 1.00 0.00 C ATOM 210 C CYS A 18 -7.861 -1.599 -2.422 1.00 0.00 C ATOM 211 O CYS A 18 -8.787 -2.271 -1.967 1.00 0.00 O ATOM 212 CB CYS A 18 -8.266 0.088 -4.224 1.00 0.00 C ATOM 213 SG CYS A 18 -7.142 1.416 -3.685 1.00 0.00 S ATOM 0 H CYS A 18 -9.095 -1.913 -5.422 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.711 -1.395 -4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.430 0.179 -5.298 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.233 0.227 -3.741 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.092 2.340 -4.599 1.00 0.00 H new ATOM 218 N ARG A 19 -6.905 -1.076 -1.662 1.00 0.00 N ATOM 219 CA ARG A 19 -6.887 -1.268 -0.217 1.00 0.00 C ATOM 220 C ARG A 19 -7.065 0.062 0.510 1.00 0.00 C ATOM 221 O ARG A 19 -7.390 0.093 1.697 1.00 0.00 O ATOM 222 CB ARG A 19 -5.576 -1.926 0.216 1.00 0.00 C ATOM 223 CG ARG A 19 -4.438 -0.939 0.421 1.00 0.00 C ATOM 224 CD ARG A 19 -3.173 -1.638 0.896 1.00 0.00 C ATOM 225 NE ARG A 19 -2.342 -0.765 1.720 1.00 0.00 N ATOM 226 CZ ARG A 19 -2.451 -0.679 3.042 1.00 0.00 C ATOM 227 NH1 ARG A 19 -3.350 -1.411 3.685 1.00 0.00 N ATOM 228 NH2 ARG A 19 -1.658 0.139 3.722 1.00 0.00 N ATOM 0 H ARG A 19 -6.133 -0.516 -2.023 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.718 -1.922 0.047 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.743 -2.473 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.280 -2.657 -0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.237 -0.415 -0.513 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.735 -0.186 1.151 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.442 -2.527 1.467 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.599 -1.976 0.033 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.639 -0.190 1.256 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.960 -2.042 3.165 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.432 -1.343 4.699 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.964 0.702 3.230 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.742 0.205 4.736 1.00 0.00 H new ATOM 242 N ILE A 20 -6.850 1.158 -0.210 1.00 0.00 N ATOM 243 CA ILE A 20 -6.987 2.489 0.366 1.00 0.00 C ATOM 244 C ILE A 20 -8.402 3.027 0.176 1.00 0.00 C ATOM 245 O ILE A 20 -8.904 3.790 1.003 1.00 0.00 O ATOM 246 CB ILE A 20 -5.986 3.479 -0.259 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.551 3.027 0.014 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.219 4.881 0.284 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.524 3.716 -0.857 1.00 0.00 C ATOM 0 H ILE A 20 -6.580 1.150 -1.194 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.776 2.395 1.431 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.141 3.498 -1.338 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.312 3.215 1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.482 1.950 -0.140 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.504 5.569 -0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.233 5.201 0.042 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.087 4.879 1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.529 3.346 -0.608 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.737 3.507 -1.905 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.565 4.792 -0.686 1.00 0.00 H new ATOM 261 N CYS A 21 -9.041 2.623 -0.916 1.00 0.00 N ATOM 262 CA CYS A 21 -10.399 3.062 -1.215 1.00 0.00 C ATOM 263 C CYS A 21 -11.351 1.871 -1.292 1.00 0.00 C ATOM 264 O CYS A 21 -12.560 2.017 -1.113 1.00 0.00 O ATOM 265 CB CYS A 21 -10.428 3.838 -2.532 1.00 0.00 C ATOM 266 SG CYS A 21 -10.222 2.798 -4.014 1.00 0.00 S ATOM 0 H CYS A 21 -8.640 1.992 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.729 3.717 -0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.375 4.373 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.638 4.589 -2.516 1.00 0.00 H new ATOM 0 HG CYS A 21 -8.966 2.495 -4.160 1.00 0.00 H new ATOM 271 N HIS A 22 -10.796 0.693 -1.560 1.00 0.00 N ATOM 272 CA HIS A 22 -11.595 -0.523 -1.660 1.00 0.00 C ATOM 273 C HIS A 22 -12.560 -0.443 -2.839 1.00 0.00 C ATOM 274 O HIS A 22 -13.765 -0.643 -2.682 1.00 0.00 O ATOM 275 CB HIS A 22 -12.373 -0.755 -0.364 1.00 0.00 C ATOM 276 CG HIS A 22 -11.505 -0.798 0.856 1.00 0.00 C ATOM 277 ND1 HIS A 22 -11.668 0.056 1.926 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.462 -1.601 1.173 1.00 0.00 C ATOM 279 CE1 HIS A 22 -10.763 -0.218 2.847 1.00 0.00 C ATOM 280 NE2 HIS A 22 -10.018 -1.220 2.415 1.00 0.00 N ATOM 0 H HIS A 22 -9.797 0.555 -1.712 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.918 -1.361 -1.823 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.112 0.038 -0.246 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.922 -1.693 -0.442 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.055 -2.394 0.563 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.651 0.291 3.793 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.240 -1.642 2.922 1.00 0.00 H new ATOM 288 N CYS A 23 -12.022 -0.151 -4.018 1.00 0.00 N ATOM 289 CA CYS A 23 -12.836 -0.043 -5.224 1.00 0.00 C ATOM 290 C CYS A 23 -12.212 -0.829 -6.373 1.00 0.00 C ATOM 291 O CYS A 23 -11.076 -1.292 -6.275 1.00 0.00 O ATOM 292 CB CYS A 23 -13.002 1.423 -5.623 1.00 0.00 C ATOM 293 SG CYS A 23 -13.982 2.400 -4.459 1.00 0.00 S ATOM 0 H CYS A 23 -11.026 0.015 -4.165 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.817 -0.466 -5.009 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.015 1.876 -5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.472 1.470 -6.605 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.489 2.272 -3.263 1.00 0.00 H new ATOM 299 N GLU A 24 -12.963 -0.975 -7.460 1.00 0.00 N ATOM 300 CA GLU A 24 -12.484 -1.707 -8.626 1.00 0.00 C ATOM 301 C GLU A 24 -11.433 -0.899 -9.382 1.00 0.00 C ATOM 302 O GLU A 24 -11.565 0.314 -9.542 1.00 0.00 O ATOM 303 CB GLU A 24 -13.649 -2.047 -9.557 1.00 0.00 C ATOM 304 CG GLU A 24 -14.294 -3.390 -9.260 1.00 0.00 C ATOM 305 CD GLU A 24 -15.334 -3.779 -10.293 1.00 0.00 C ATOM 306 OE1 GLU A 24 -15.937 -2.870 -10.901 1.00 0.00 O ATOM 307 OE2 GLU A 24 -15.544 -4.994 -10.494 1.00 0.00 O ATOM 0 H GLU A 24 -13.905 -0.596 -7.557 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.025 -2.632 -8.278 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.405 -1.265 -9.480 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.292 -2.045 -10.587 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.522 -4.159 -9.220 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.761 -3.355 -8.276 1.00 0.00 H new ATOM 314 N GLY A 25 -10.389 -1.580 -9.844 1.00 0.00 N ATOM 315 CA GLY A 25 -9.331 -0.910 -10.576 1.00 0.00 C ATOM 316 C GLY A 25 -9.766 -0.484 -11.965 1.00 0.00 C ATOM 317 O GLY A 25 -10.418 -1.246 -12.679 1.00 0.00 O ATOM 0 H GLY A 25 -10.257 -2.584 -9.724 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.005 -0.034 -10.016 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.471 -1.575 -10.656 1.00 0.00 H new ATOM 321 N ASP A 26 -9.407 0.736 -12.348 1.00 0.00 N ATOM 322 CA ASP A 26 -9.765 1.262 -13.660 1.00 0.00 C ATOM 323 C ASP A 26 -8.529 1.413 -14.541 1.00 0.00 C ATOM 324 O ASP A 26 -7.425 1.034 -14.149 1.00 0.00 O ATOM 325 CB ASP A 26 -10.472 2.611 -13.516 1.00 0.00 C ATOM 326 CG ASP A 26 -9.919 3.435 -12.371 1.00 0.00 C ATOM 327 OD1 ASP A 26 -9.971 2.959 -11.217 1.00 0.00 O ATOM 328 OD2 ASP A 26 -9.434 4.557 -12.628 1.00 0.00 O ATOM 0 H ASP A 26 -8.868 1.380 -11.768 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.443 0.554 -14.136 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.371 3.172 -14.445 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.538 2.444 -13.358 1.00 0.00 H new ATOM 333 N ASP A 27 -8.722 1.968 -15.732 1.00 0.00 N ATOM 334 CA ASP A 27 -7.623 2.169 -16.669 1.00 0.00 C ATOM 335 C ASP A 27 -6.648 3.220 -16.146 1.00 0.00 C ATOM 336 O ASP A 27 -5.462 3.195 -16.470 1.00 0.00 O ATOM 337 CB ASP A 27 -8.161 2.591 -18.037 1.00 0.00 C ATOM 338 CG ASP A 27 -8.763 1.431 -18.805 1.00 0.00 C ATOM 339 OD1 ASP A 27 -9.765 0.860 -18.327 1.00 0.00 O ATOM 340 OD2 ASP A 27 -8.231 1.094 -19.883 1.00 0.00 O ATOM 0 H ASP A 27 -9.629 2.287 -16.072 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.090 1.224 -16.773 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.916 3.366 -17.904 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.353 3.030 -18.622 1.00 0.00 H new ATOM 345 N GLU A 28 -7.159 4.142 -15.336 1.00 0.00 N ATOM 346 CA GLU A 28 -6.333 5.203 -14.770 1.00 0.00 C ATOM 347 C GLU A 28 -5.861 4.835 -13.366 1.00 0.00 C ATOM 348 O GLU A 28 -4.725 5.118 -12.988 1.00 0.00 O ATOM 349 CB GLU A 28 -7.112 6.519 -14.729 1.00 0.00 C ATOM 350 CG GLU A 28 -7.386 7.107 -16.103 1.00 0.00 C ATOM 351 CD GLU A 28 -8.226 8.368 -16.041 1.00 0.00 C ATOM 352 OE1 GLU A 28 -9.193 8.397 -15.251 1.00 0.00 O ATOM 353 OE2 GLU A 28 -7.918 9.324 -16.782 1.00 0.00 O ATOM 0 H GLU A 28 -8.140 4.176 -15.057 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.458 5.327 -15.408 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.061 6.354 -14.218 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.553 7.244 -14.138 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.439 7.330 -16.594 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.896 6.365 -16.717 1.00 0.00 H new ATOM 360 N SER A 29 -6.743 4.202 -12.599 1.00 0.00 N ATOM 361 CA SER A 29 -6.419 3.798 -11.236 1.00 0.00 C ATOM 362 C SER A 29 -6.455 2.279 -11.096 1.00 0.00 C ATOM 363 O SER A 29 -7.105 1.727 -10.208 1.00 0.00 O ATOM 364 CB SER A 29 -7.397 4.436 -10.247 1.00 0.00 C ATOM 365 OG SER A 29 -6.936 5.707 -9.822 1.00 0.00 O ATOM 0 H SER A 29 -7.687 3.958 -12.898 1.00 0.00 H new ATOM 0 HA SER A 29 -5.409 4.142 -11.012 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.376 4.538 -10.714 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.523 3.784 -9.383 1.00 0.00 H new ATOM 0 HG SER A 29 -7.579 6.094 -9.192 1.00 0.00 H new ATOM 371 N PRO A 30 -5.738 1.586 -11.993 1.00 0.00 N ATOM 372 CA PRO A 30 -5.671 0.122 -11.991 1.00 0.00 C ATOM 373 C PRO A 30 -4.887 -0.421 -10.801 1.00 0.00 C ATOM 374 O PRO A 30 -3.980 0.237 -10.290 1.00 0.00 O ATOM 375 CB PRO A 30 -4.947 -0.201 -13.301 1.00 0.00 C ATOM 376 CG PRO A 30 -4.140 1.016 -13.598 1.00 0.00 C ATOM 377 CD PRO A 30 -4.939 2.179 -13.078 1.00 0.00 C ATOM 0 HA PRO A 30 -6.659 -0.331 -11.911 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.312 -1.081 -13.196 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.655 -0.412 -14.103 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.165 0.965 -13.114 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.960 1.113 -14.669 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.294 2.978 -12.712 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.572 2.611 -13.853 1.00 0.00 H new ATOM 385 N LEU A 31 -5.242 -1.624 -10.365 1.00 0.00 N ATOM 386 CA LEU A 31 -4.571 -2.256 -9.234 1.00 0.00 C ATOM 387 C LEU A 31 -3.175 -2.733 -9.626 1.00 0.00 C ATOM 388 O LEU A 31 -3.018 -3.795 -10.228 1.00 0.00 O ATOM 389 CB LEU A 31 -5.398 -3.435 -8.718 1.00 0.00 C ATOM 390 CG LEU A 31 -6.880 -3.155 -8.464 1.00 0.00 C ATOM 391 CD1 LEU A 31 -7.661 -4.456 -8.370 1.00 0.00 C ATOM 392 CD2 LEU A 31 -7.056 -2.331 -7.196 1.00 0.00 C ATOM 0 H LEU A 31 -5.990 -2.182 -10.777 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.473 -1.514 -8.441 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.321 -4.250 -9.438 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.951 -3.788 -7.789 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.272 -2.581 -9.304 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.713 -4.236 -8.189 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.561 -5.009 -9.304 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.269 -5.057 -7.549 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.116 -2.141 -7.030 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.648 -2.879 -6.346 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.529 -1.383 -7.302 1.00 0.00 H new ATOM 404 N ILE A 32 -2.167 -1.941 -9.278 1.00 0.00 N ATOM 405 CA ILE A 32 -0.785 -2.284 -9.590 1.00 0.00 C ATOM 406 C ILE A 32 -0.020 -2.686 -8.333 1.00 0.00 C ATOM 407 O ILE A 32 -0.502 -2.502 -7.215 1.00 0.00 O ATOM 408 CB ILE A 32 -0.053 -1.110 -10.269 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.247 0.175 -9.462 1.00 0.00 C ATOM 410 CG2 ILE A 32 -0.553 -0.928 -11.694 1.00 0.00 C ATOM 411 CD1 ILE A 32 0.841 1.201 -9.690 1.00 0.00 C ATOM 0 H ILE A 32 -2.281 -1.058 -8.780 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.818 -3.129 -10.278 1.00 0.00 H new ATOM 0 HB ILE A 32 1.013 -1.337 -10.305 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.210 0.615 -9.720 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.284 -0.074 -8.401 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.027 -0.095 -12.161 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.368 -1.839 -12.264 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.623 -0.719 -11.680 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.639 2.086 -9.086 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.805 0.779 -9.404 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.864 1.478 -10.744 1.00 0.00 H new ATOM 423 N THR A 33 1.175 -3.234 -8.525 1.00 0.00 N ATOM 424 CA THR A 33 2.007 -3.662 -7.407 1.00 0.00 C ATOM 425 C THR A 33 3.017 -2.584 -7.029 1.00 0.00 C ATOM 426 O THR A 33 3.951 -2.286 -7.773 1.00 0.00 O ATOM 427 CB THR A 33 2.763 -4.964 -7.735 1.00 0.00 C ATOM 428 OG1 THR A 33 1.844 -5.960 -8.199 1.00 0.00 O ATOM 429 CG2 THR A 33 3.504 -5.482 -6.512 1.00 0.00 C ATOM 0 H THR A 33 1.589 -3.392 -9.444 1.00 0.00 H new ATOM 0 HA THR A 33 1.338 -3.841 -6.566 1.00 0.00 H new ATOM 0 HB THR A 33 3.491 -4.749 -8.517 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.332 -6.784 -8.407 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.030 -6.402 -6.768 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.223 -4.734 -6.178 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.791 -5.682 -5.712 1.00 0.00 H new ATOM 437 N PRO A 34 2.827 -1.984 -5.844 1.00 0.00 N ATOM 438 CA PRO A 34 3.712 -0.930 -5.340 1.00 0.00 C ATOM 439 C PRO A 34 5.090 -1.463 -4.960 1.00 0.00 C ATOM 440 O PRO A 34 6.100 -0.780 -5.134 1.00 0.00 O ATOM 441 CB PRO A 34 2.979 -0.414 -4.100 1.00 0.00 C ATOM 442 CG PRO A 34 2.136 -1.559 -3.654 1.00 0.00 C ATOM 443 CD PRO A 34 1.734 -2.289 -4.906 1.00 0.00 C ATOM 0 HA PRO A 34 3.900 -0.163 -6.091 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.681 -0.113 -3.322 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.369 0.458 -4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.691 -2.213 -2.982 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.260 -1.209 -3.108 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.640 -3.361 -4.733 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.772 -1.941 -5.283 1.00 0.00 H new ATOM 451 N CYS A 35 5.125 -2.686 -4.442 1.00 0.00 N ATOM 452 CA CYS A 35 6.378 -3.311 -4.038 1.00 0.00 C ATOM 453 C CYS A 35 6.275 -4.831 -4.108 1.00 0.00 C ATOM 454 O CYS A 35 5.198 -5.382 -4.337 1.00 0.00 O ATOM 455 CB CYS A 35 6.753 -2.879 -2.619 1.00 0.00 C ATOM 456 SG CYS A 35 5.487 -3.260 -1.366 1.00 0.00 S ATOM 0 H CYS A 35 4.298 -3.264 -4.292 1.00 0.00 H new ATOM 0 HA CYS A 35 7.157 -2.985 -4.728 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.686 -3.367 -2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.941 -1.805 -2.615 1.00 0.00 H new ATOM 0 HG CYS A 35 5.953 -4.142 -0.533 1.00 0.00 H new ATOM 461 N HIS A 36 7.404 -5.505 -3.908 1.00 0.00 N ATOM 462 CA HIS A 36 7.441 -6.963 -3.948 1.00 0.00 C ATOM 463 C HIS A 36 6.281 -7.558 -3.155 1.00 0.00 C ATOM 464 O HIS A 36 5.719 -8.586 -3.534 1.00 0.00 O ATOM 465 CB HIS A 36 8.770 -7.475 -3.391 1.00 0.00 C ATOM 466 CG HIS A 36 8.800 -7.562 -1.896 1.00 0.00 C ATOM 467 ND1 HIS A 36 8.780 -8.759 -1.212 1.00 0.00 N ATOM 468 CD2 HIS A 36 8.849 -6.592 -0.954 1.00 0.00 C ATOM 469 CE1 HIS A 36 8.815 -8.521 0.087 1.00 0.00 C ATOM 470 NE2 HIS A 36 8.858 -7.214 0.270 1.00 0.00 N ATOM 0 H HIS A 36 8.304 -5.065 -3.717 1.00 0.00 H new ATOM 0 HA HIS A 36 7.346 -7.276 -4.988 1.00 0.00 H new ATOM 0 HB2 HIS A 36 8.973 -8.461 -3.808 1.00 0.00 H new ATOM 0 HB3 HIS A 36 9.572 -6.816 -3.724 1.00 0.00 H new ATOM 0 HD1 HIS A 36 8.744 -9.683 -1.642 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.876 -5.527 -1.132 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.809 -9.268 0.867 1.00 0.00 H new ATOM 478 N CYS A 37 5.927 -6.905 -2.053 1.00 0.00 N ATOM 479 CA CYS A 37 4.835 -7.369 -1.206 1.00 0.00 C ATOM 480 C CYS A 37 3.573 -7.609 -2.029 1.00 0.00 C ATOM 481 O CYS A 37 3.024 -6.685 -2.630 1.00 0.00 O ATOM 482 CB CYS A 37 4.550 -6.349 -0.101 1.00 0.00 C ATOM 483 SG CYS A 37 5.967 -6.029 0.998 1.00 0.00 S ATOM 0 H CYS A 37 6.381 -6.052 -1.726 1.00 0.00 H new ATOM 0 HA CYS A 37 5.136 -8.313 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.240 -5.410 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.712 -6.703 0.499 1.00 0.00 H new ATOM 0 HG CYS A 37 6.961 -6.794 0.658 1.00 0.00 H new ATOM 520 N LEU A 41 -4.315 -7.304 -0.058 1.00 0.00 N ATOM 521 CA LEU A 41 -4.957 -6.216 -0.788 1.00 0.00 C ATOM 522 C LEU A 41 -3.946 -5.135 -1.155 1.00 0.00 C ATOM 523 O LEU A 41 -4.294 -4.129 -1.774 1.00 0.00 O ATOM 524 CB LEU A 41 -6.086 -5.612 0.049 1.00 0.00 C ATOM 525 CG LEU A 41 -7.223 -6.561 0.429 1.00 0.00 C ATOM 526 CD1 LEU A 41 -7.770 -7.260 -0.806 1.00 0.00 C ATOM 527 CD2 LEU A 41 -6.746 -7.581 1.453 1.00 0.00 C ATOM 0 HA LEU A 41 -5.373 -6.625 -1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.655 -5.208 0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.510 -4.772 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.026 -5.975 0.876 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.578 -7.931 -0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.150 -6.516 -1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.975 -7.834 -1.281 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.568 -8.248 1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.925 -8.162 1.032 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.402 -7.064 2.349 1.00 0.00 H new ATOM 539 N HIS A 42 -2.692 -5.351 -0.772 1.00 0.00 N ATOM 540 CA HIS A 42 -1.628 -4.396 -1.063 1.00 0.00 C ATOM 541 C HIS A 42 -1.895 -3.671 -2.379 1.00 0.00 C ATOM 542 O HIS A 42 -1.593 -2.486 -2.519 1.00 0.00 O ATOM 543 CB HIS A 42 -0.277 -5.108 -1.124 1.00 0.00 C ATOM 544 CG HIS A 42 0.873 -4.249 -0.696 1.00 0.00 C ATOM 545 ND1 HIS A 42 0.959 -3.678 0.556 1.00 0.00 N ATOM 546 CD2 HIS A 42 1.989 -3.868 -1.360 1.00 0.00 C ATOM 547 CE1 HIS A 42 2.078 -2.980 0.643 1.00 0.00 C ATOM 548 NE2 HIS A 42 2.721 -3.079 -0.507 1.00 0.00 N ATOM 0 H HIS A 42 -2.387 -6.179 -0.259 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.605 -3.659 -0.260 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.314 -5.994 -0.490 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.103 -5.452 -2.143 1.00 0.00 H new ATOM 0 HD2 HIS A 42 2.255 -4.135 -2.372 1.00 0.00 H new ATOM 0 HE1 HIS A 42 2.410 -2.424 1.507 1.00 0.00 H new ATOM 0 HE2 HIS A 42 3.616 -2.641 -0.726 1.00 0.00 H new ATOM 556 N PHE A 43 -2.461 -4.391 -3.342 1.00 0.00 N ATOM 557 CA PHE A 43 -2.767 -3.818 -4.647 1.00 0.00 C ATOM 558 C PHE A 43 -3.539 -2.510 -4.499 1.00 0.00 C ATOM 559 O PHE A 43 -4.753 -2.512 -4.295 1.00 0.00 O ATOM 560 CB PHE A 43 -3.576 -4.808 -5.487 1.00 0.00 C ATOM 561 CG PHE A 43 -3.276 -6.246 -5.171 1.00 0.00 C ATOM 562 CD1 PHE A 43 -1.971 -6.712 -5.174 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.299 -7.131 -4.872 1.00 0.00 C ATOM 564 CE1 PHE A 43 -1.692 -8.035 -4.885 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.026 -8.455 -4.582 1.00 0.00 C ATOM 566 CZ PHE A 43 -2.721 -8.907 -4.588 1.00 0.00 C ATOM 0 H PHE A 43 -2.717 -5.373 -3.243 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.825 -3.609 -5.153 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.639 -4.623 -5.329 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.375 -4.626 -6.543 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.163 -6.034 -5.405 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.321 -6.783 -4.865 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.671 -8.386 -4.891 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.833 -9.135 -4.351 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.506 -9.941 -4.361 1.00 0.00 H new ATOM 576 N VAL A 44 -2.825 -1.393 -4.604 1.00 0.00 N ATOM 577 CA VAL A 44 -3.442 -0.078 -4.482 1.00 0.00 C ATOM 578 C VAL A 44 -3.527 0.616 -5.837 1.00 0.00 C ATOM 579 O VAL A 44 -2.950 0.153 -6.821 1.00 0.00 O ATOM 580 CB VAL A 44 -2.660 0.821 -3.506 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.261 0.039 -2.263 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.436 1.412 -4.190 1.00 0.00 C ATOM 0 H VAL A 44 -1.819 -1.373 -4.773 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.448 -0.235 -4.093 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.307 1.642 -3.198 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.709 0.690 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.156 -0.331 -1.763 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.631 -0.803 -2.550 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.895 2.044 -3.486 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.784 0.607 -4.529 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.750 2.009 -5.046 1.00 0.00 H new ATOM 592 N HIS A 45 -4.250 1.731 -5.880 1.00 0.00 N ATOM 593 CA HIS A 45 -4.411 2.491 -7.115 1.00 0.00 C ATOM 594 C HIS A 45 -3.252 3.465 -7.307 1.00 0.00 C ATOM 595 O HIS A 45 -2.954 4.270 -6.426 1.00 0.00 O ATOM 596 CB HIS A 45 -5.736 3.253 -7.101 1.00 0.00 C ATOM 597 CG HIS A 45 -6.933 2.377 -7.313 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.224 2.797 -7.076 1.00 0.00 N ATOM 599 CD2 HIS A 45 -7.028 1.097 -7.744 1.00 0.00 C ATOM 600 CE1 HIS A 45 -9.062 1.813 -7.350 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.362 0.771 -7.758 1.00 0.00 N ATOM 0 H HIS A 45 -4.733 2.128 -5.074 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.414 1.788 -7.948 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -5.839 3.770 -6.147 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -5.714 4.018 -7.877 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -8.491 3.723 -6.741 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.208 0.453 -8.024 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.137 1.854 -7.256 1.00 0.00 H new ATOM 609 N GLN A 46 -2.604 3.384 -8.465 1.00 0.00 N ATOM 610 CA GLN A 46 -1.478 4.258 -8.771 1.00 0.00 C ATOM 611 C GLN A 46 -1.707 5.658 -8.212 1.00 0.00 C ATOM 612 O GLN A 46 -0.772 6.316 -7.756 1.00 0.00 O ATOM 613 CB GLN A 46 -1.257 4.330 -10.283 1.00 0.00 C ATOM 614 CG GLN A 46 -0.119 5.252 -10.689 1.00 0.00 C ATOM 615 CD GLN A 46 -0.162 5.620 -12.159 1.00 0.00 C ATOM 616 OE1 GLN A 46 -0.800 6.599 -12.548 1.00 0.00 O ATOM 617 NE2 GLN A 46 0.519 4.836 -12.986 1.00 0.00 N ATOM 0 H GLN A 46 -2.839 2.723 -9.205 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.588 3.840 -8.300 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.053 3.328 -10.660 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.176 4.669 -10.760 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.162 6.161 -10.089 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.832 4.768 -10.467 1.00 0.00 H new ATOM 0 HE21 GLN A 46 1.034 4.035 -12.621 1.00 0.00 H new ATOM 0 HE22 GLN A 46 0.527 5.035 -13.986 1.00 0.00 H new ATOM 626 N ALA A 47 -2.957 6.108 -8.250 1.00 0.00 N ATOM 627 CA ALA A 47 -3.310 7.429 -7.746 1.00 0.00 C ATOM 628 C ALA A 47 -3.435 7.421 -6.226 1.00 0.00 C ATOM 629 O ALA A 47 -2.681 8.098 -5.527 1.00 0.00 O ATOM 630 CB ALA A 47 -4.606 7.909 -8.382 1.00 0.00 C ATOM 0 H ALA A 47 -3.743 5.576 -8.625 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.510 8.119 -8.015 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.857 8.897 -7.996 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.482 7.963 -9.464 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.409 7.212 -8.143 1.00 0.00 H new ATOM 636 N CYS A 48 -4.393 6.651 -5.721 1.00 0.00 N ATOM 637 CA CYS A 48 -4.620 6.556 -4.284 1.00 0.00 C ATOM 638 C CYS A 48 -3.297 6.565 -3.523 1.00 0.00 C ATOM 639 O CYS A 48 -3.079 7.400 -2.644 1.00 0.00 O ATOM 640 CB CYS A 48 -5.402 5.283 -3.953 1.00 0.00 C ATOM 641 SG CYS A 48 -7.173 5.368 -4.371 1.00 0.00 S ATOM 0 H CYS A 48 -5.025 6.084 -6.286 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.203 7.424 -3.975 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.954 4.445 -4.487 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.301 5.074 -2.888 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.787 4.338 -3.869 1.00 0.00 H new ATOM 646 N LEU A 49 -2.417 5.632 -3.867 1.00 0.00 N ATOM 647 CA LEU A 49 -1.114 5.532 -3.217 1.00 0.00 C ATOM 648 C LEU A 49 -0.572 6.914 -2.869 1.00 0.00 C ATOM 649 O LEU A 49 -0.133 7.153 -1.744 1.00 0.00 O ATOM 650 CB LEU A 49 -0.125 4.797 -4.124 1.00 0.00 C ATOM 651 CG LEU A 49 1.309 4.690 -3.605 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.381 3.730 -2.427 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.247 4.244 -4.717 1.00 0.00 C ATOM 0 H LEU A 49 -2.581 4.934 -4.592 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.239 4.968 -2.293 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.503 3.790 -4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.104 5.302 -5.090 1.00 0.00 H new ATOM 0 HG LEU A 49 1.625 5.676 -3.263 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.409 3.667 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.740 4.092 -1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.045 2.742 -2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.263 4.173 -4.329 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.932 3.269 -5.089 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.218 4.970 -5.530 1.00 0.00 H new ATOM 665 N GLN A 50 -0.608 7.820 -3.841 1.00 0.00 N ATOM 666 CA GLN A 50 -0.121 9.179 -3.636 1.00 0.00 C ATOM 667 C GLN A 50 -0.686 9.771 -2.349 1.00 0.00 C ATOM 668 O GLN A 50 0.063 10.160 -1.453 1.00 0.00 O ATOM 669 CB GLN A 50 -0.497 10.063 -4.826 1.00 0.00 C ATOM 670 CG GLN A 50 0.037 9.554 -6.155 1.00 0.00 C ATOM 671 CD GLN A 50 -0.702 10.137 -7.343 1.00 0.00 C ATOM 672 OE1 GLN A 50 -1.911 10.361 -7.288 1.00 0.00 O ATOM 673 NE2 GLN A 50 0.024 10.388 -8.427 1.00 0.00 N ATOM 0 H GLN A 50 -0.969 7.638 -4.777 1.00 0.00 H new ATOM 0 HA GLN A 50 0.965 9.140 -3.550 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.583 10.136 -4.884 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.118 11.070 -4.654 1.00 0.00 H new ATOM 0 HG2 GLN A 50 1.096 9.800 -6.235 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.041 8.467 -6.181 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.024 10.187 -8.429 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.419 10.782 -9.257 1.00 0.00 H new ATOM 682 N GLN A 51 -2.011 9.837 -2.265 1.00 0.00 N ATOM 683 CA GLN A 51 -2.676 10.383 -1.088 1.00 0.00 C ATOM 684 C GLN A 51 -2.134 9.746 0.187 1.00 0.00 C ATOM 685 O GLN A 51 -1.794 10.442 1.144 1.00 0.00 O ATOM 686 CB GLN A 51 -4.186 10.162 -1.181 1.00 0.00 C ATOM 687 CG GLN A 51 -5.000 11.195 -0.417 1.00 0.00 C ATOM 688 CD GLN A 51 -6.494 10.978 -0.554 1.00 0.00 C ATOM 689 OE1 GLN A 51 -7.081 10.157 0.152 1.00 0.00 O ATOM 690 NE2 GLN A 51 -7.119 11.714 -1.466 1.00 0.00 N ATOM 0 H GLN A 51 -2.645 9.519 -2.998 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.475 11.454 -1.051 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.484 10.180 -2.229 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.424 9.169 -0.799 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -4.727 11.160 0.638 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.747 12.192 -0.779 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.594 12.383 -2.029 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.124 11.611 -1.603 1.00 0.00 H new ATOM 699 N TRP A 52 -2.057 8.420 0.194 1.00 0.00 N ATOM 700 CA TRP A 52 -1.557 7.689 1.352 1.00 0.00 C ATOM 701 C TRP A 52 -0.122 8.094 1.674 1.00 0.00 C ATOM 702 O TRP A 52 0.234 8.279 2.838 1.00 0.00 O ATOM 703 CB TRP A 52 -1.630 6.182 1.101 1.00 0.00 C ATOM 704 CG TRP A 52 -0.912 5.372 2.137 1.00 0.00 C ATOM 705 CD1 TRP A 52 -1.446 4.838 3.275 1.00 0.00 C ATOM 706 CD2 TRP A 52 0.472 5.005 2.131 1.00 0.00 C ATOM 707 NE1 TRP A 52 -0.478 4.161 3.977 1.00 0.00 N ATOM 708 CE2 TRP A 52 0.708 4.249 3.295 1.00 0.00 C ATOM 709 CE3 TRP A 52 1.534 5.241 1.254 1.00 0.00 C ATOM 710 CZ2 TRP A 52 1.962 3.729 3.604 1.00 0.00 C ATOM 711 CZ3 TRP A 52 2.779 4.725 1.562 1.00 0.00 C ATOM 712 CH2 TRP A 52 2.984 3.975 2.728 1.00 0.00 C ATOM 0 H TRP A 52 -2.335 7.829 -0.590 1.00 0.00 H new ATOM 0 HA TRP A 52 -2.186 7.939 2.207 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.676 5.876 1.071 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.206 5.963 0.121 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.478 4.934 3.579 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.619 3.673 4.861 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.385 5.816 0.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.122 3.152 4.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.608 4.903 0.893 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.968 3.583 2.939 1.00 0.00 H new ATOM 723 N ILE A 53 0.696 8.230 0.636 1.00 0.00 N ATOM 724 CA ILE A 53 2.091 8.615 0.810 1.00 0.00 C ATOM 725 C ILE A 53 2.210 9.915 1.598 1.00 0.00 C ATOM 726 O ILE A 53 3.178 10.126 2.328 1.00 0.00 O ATOM 727 CB ILE A 53 2.802 8.784 -0.547 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.097 7.416 -1.166 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.085 9.582 -0.376 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.803 7.498 -2.501 1.00 0.00 C ATOM 0 H ILE A 53 0.417 8.079 -0.334 1.00 0.00 H new ATOM 0 HA ILE A 53 2.572 7.811 1.367 1.00 0.00 H new ATOM 0 HB ILE A 53 2.143 9.332 -1.221 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.710 6.838 -0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.160 6.873 -1.292 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.576 9.693 -1.343 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.850 10.567 0.027 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.750 9.059 0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.980 6.492 -2.881 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.182 8.049 -3.208 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.756 8.012 -2.378 1.00 0.00 H new ATOM 742 N LYS A 54 1.216 10.784 1.448 1.00 0.00 N ATOM 743 CA LYS A 54 1.205 12.063 2.148 1.00 0.00 C ATOM 744 C LYS A 54 1.036 11.860 3.650 1.00 0.00 C ATOM 745 O LYS A 54 1.750 12.462 4.451 1.00 0.00 O ATOM 746 CB LYS A 54 0.079 12.951 1.612 1.00 0.00 C ATOM 747 CG LYS A 54 -0.026 12.952 0.097 1.00 0.00 C ATOM 748 CD LYS A 54 1.251 13.459 -0.550 1.00 0.00 C ATOM 749 CE LYS A 54 1.378 14.969 -0.426 1.00 0.00 C ATOM 750 NZ LYS A 54 0.644 15.679 -1.510 1.00 0.00 N ATOM 0 H LYS A 54 0.407 10.626 0.847 1.00 0.00 H new ATOM 0 HA LYS A 54 2.162 12.554 1.972 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.869 12.616 2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.238 13.973 1.957 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.237 11.942 -0.255 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.864 13.578 -0.210 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.112 12.981 -0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.263 13.177 -1.603 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.992 15.287 0.542 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.431 15.249 -0.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.755 16.706 -1.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.029 15.395 -2.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.365 15.433 -1.465 1.00 0.00 H new ATOM 764 N SER A 55 0.088 11.006 4.024 1.00 0.00 N ATOM 765 CA SER A 55 -0.176 10.726 5.430 1.00 0.00 C ATOM 766 C SER A 55 0.961 9.916 6.045 1.00 0.00 C ATOM 767 O SER A 55 1.682 10.400 6.918 1.00 0.00 O ATOM 768 CB SER A 55 -1.497 9.969 5.582 1.00 0.00 C ATOM 769 OG SER A 55 -2.584 10.865 5.732 1.00 0.00 O ATOM 0 H SER A 55 -0.509 10.497 3.373 1.00 0.00 H new ATOM 0 HA SER A 55 -0.248 11.677 5.957 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.660 9.337 4.709 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.444 9.309 6.448 1.00 0.00 H new ATOM 0 HG SER A 55 -3.417 10.357 5.826 1.00 0.00 H new ATOM 775 N SER A 56 1.115 8.679 5.584 1.00 0.00 N ATOM 776 CA SER A 56 2.161 7.799 6.091 1.00 0.00 C ATOM 777 C SER A 56 3.533 8.452 5.954 1.00 0.00 C ATOM 778 O SER A 56 4.513 7.993 6.543 1.00 0.00 O ATOM 779 CB SER A 56 2.142 6.465 5.342 1.00 0.00 C ATOM 780 OG SER A 56 2.582 5.406 6.175 1.00 0.00 O ATOM 0 H SER A 56 0.529 8.264 4.860 1.00 0.00 H new ATOM 0 HA SER A 56 1.968 7.617 7.148 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.132 6.258 4.988 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.782 6.529 4.462 1.00 0.00 H new ATOM 0 HG SER A 56 2.539 4.561 5.680 1.00 0.00 H new ATOM 786 N ASP A 57 3.596 9.525 5.174 1.00 0.00 N ATOM 787 CA ASP A 57 4.847 10.243 4.960 1.00 0.00 C ATOM 788 C ASP A 57 5.985 9.274 4.658 1.00 0.00 C ATOM 789 O ASP A 57 7.137 9.518 5.020 1.00 0.00 O ATOM 790 CB ASP A 57 5.192 11.087 6.188 1.00 0.00 C ATOM 791 CG ASP A 57 5.620 10.240 7.371 1.00 0.00 C ATOM 792 OD1 ASP A 57 6.823 9.919 7.467 1.00 0.00 O ATOM 793 OD2 ASP A 57 4.751 9.899 8.201 1.00 0.00 O ATOM 0 H ASP A 57 2.795 9.917 4.679 1.00 0.00 H new ATOM 0 HA ASP A 57 4.717 10.901 4.101 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.992 11.782 5.934 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.326 11.686 6.468 1.00 0.00 H new ATOM 798 N THR A 58 5.655 8.171 3.992 1.00 0.00 N ATOM 799 CA THR A 58 6.649 7.163 3.643 1.00 0.00 C ATOM 800 C THR A 58 6.530 6.759 2.178 1.00 0.00 C ATOM 801 O THR A 58 5.751 5.872 1.830 1.00 0.00 O ATOM 802 CB THR A 58 6.508 5.907 4.523 1.00 0.00 C ATOM 803 OG1 THR A 58 6.763 6.238 5.893 1.00 0.00 O ATOM 804 CG2 THR A 58 7.470 4.819 4.071 1.00 0.00 C ATOM 0 H THR A 58 4.707 7.953 3.684 1.00 0.00 H new ATOM 0 HA THR A 58 7.628 7.610 3.816 1.00 0.00 H new ATOM 0 HB THR A 58 5.489 5.533 4.424 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.050 6.822 6.226 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.352 3.942 4.707 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.254 4.549 3.037 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.494 5.185 4.144 1.00 0.00 H new ATOM 812 N ARG A 59 7.309 7.415 1.323 1.00 0.00 N ATOM 813 CA ARG A 59 7.290 7.124 -0.105 1.00 0.00 C ATOM 814 C ARG A 59 7.572 5.646 -0.362 1.00 0.00 C ATOM 815 O ARG A 59 7.073 5.068 -1.329 1.00 0.00 O ATOM 816 CB ARG A 59 8.321 7.985 -0.837 1.00 0.00 C ATOM 817 CG ARG A 59 7.897 9.436 -0.999 1.00 0.00 C ATOM 818 CD ARG A 59 8.286 10.269 0.212 1.00 0.00 C ATOM 819 NE ARG A 59 9.716 10.183 0.499 1.00 0.00 N ATOM 820 CZ ARG A 59 10.238 10.393 1.702 1.00 0.00 C ATOM 821 NH1 ARG A 59 9.452 10.699 2.725 1.00 0.00 N ATOM 822 NH2 ARG A 59 11.548 10.297 1.884 1.00 0.00 N ATOM 0 H ARG A 59 7.961 8.151 1.595 1.00 0.00 H new ATOM 0 HA ARG A 59 6.296 7.359 -0.485 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.264 7.949 -0.292 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.506 7.557 -1.822 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.360 9.854 -1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 59 6.818 9.487 -1.145 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.013 11.310 0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.721 9.932 1.081 1.00 0.00 H new ATOM 0 HE ARG A 59 10.348 9.949 -0.267 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.444 10.774 2.589 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.855 10.860 3.648 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.156 10.062 1.100 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.948 10.459 2.808 1.00 0.00 H new ATOM 836 N CYS A 60 8.374 5.042 0.507 1.00 0.00 N ATOM 837 CA CYS A 60 8.723 3.632 0.373 1.00 0.00 C ATOM 838 C CYS A 60 7.777 2.758 1.190 1.00 0.00 C ATOM 839 O CYS A 60 6.848 3.256 1.826 1.00 0.00 O ATOM 840 CB CYS A 60 10.167 3.399 0.821 1.00 0.00 C ATOM 841 SG CYS A 60 11.341 4.623 0.196 1.00 0.00 S ATOM 0 H CYS A 60 8.795 5.506 1.312 1.00 0.00 H new ATOM 0 HA CYS A 60 8.627 3.357 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.203 3.400 1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.482 2.408 0.493 1.00 0.00 H new ATOM 0 HG CYS A 60 12.533 4.342 0.631 1.00 0.00 H new ATOM 847 N CYS A 61 8.018 1.452 1.165 1.00 0.00 N ATOM 848 CA CYS A 61 7.187 0.506 1.901 1.00 0.00 C ATOM 849 C CYS A 61 7.399 0.650 3.405 1.00 0.00 C ATOM 850 O CYS A 61 8.331 1.321 3.848 1.00 0.00 O ATOM 851 CB CYS A 61 7.500 -0.927 1.465 1.00 0.00 C ATOM 852 SG CYS A 61 6.238 -2.145 1.956 1.00 0.00 S ATOM 0 H CYS A 61 8.782 1.024 0.643 1.00 0.00 H new ATOM 0 HA CYS A 61 6.143 0.727 1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.609 -0.950 0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.460 -1.223 1.889 1.00 0.00 H new ATOM 0 HG CYS A 61 5.766 -2.732 0.896 1.00 0.00 H new ATOM 857 N GLU A 62 6.529 0.015 4.184 1.00 0.00 N ATOM 858 CA GLU A 62 6.622 0.073 5.638 1.00 0.00 C ATOM 859 C GLU A 62 7.342 -1.155 6.186 1.00 0.00 C ATOM 860 O GLU A 62 7.854 -1.140 7.306 1.00 0.00 O ATOM 861 CB GLU A 62 5.226 0.179 6.256 1.00 0.00 C ATOM 862 CG GLU A 62 5.224 0.080 7.772 1.00 0.00 C ATOM 863 CD GLU A 62 5.777 1.325 8.439 1.00 0.00 C ATOM 864 OE1 GLU A 62 6.890 1.751 8.067 1.00 0.00 O ATOM 865 OE2 GLU A 62 5.097 1.873 9.332 1.00 0.00 O ATOM 0 H GLU A 62 5.752 -0.545 3.833 1.00 0.00 H new ATOM 0 HA GLU A 62 7.198 0.959 5.905 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.778 1.128 5.961 1.00 0.00 H new ATOM 0 HB3 GLU A 62 4.596 -0.611 5.848 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.205 -0.092 8.120 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.815 -0.784 8.077 1.00 0.00 H new ATOM 872 N LEU A 63 7.376 -2.218 5.390 1.00 0.00 N ATOM 873 CA LEU A 63 8.033 -3.456 5.795 1.00 0.00 C ATOM 874 C LEU A 63 9.342 -3.652 5.037 1.00 0.00 C ATOM 875 O LEU A 63 10.412 -3.745 5.638 1.00 0.00 O ATOM 876 CB LEU A 63 7.107 -4.650 5.554 1.00 0.00 C ATOM 877 CG LEU A 63 5.686 -4.519 6.103 1.00 0.00 C ATOM 878 CD1 LEU A 63 4.798 -5.625 5.555 1.00 0.00 C ATOM 879 CD2 LEU A 63 5.698 -4.548 7.625 1.00 0.00 C ATOM 0 H LEU A 63 6.957 -2.248 4.461 1.00 0.00 H new ATOM 0 HA LEU A 63 8.258 -3.387 6.859 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.045 -4.825 4.480 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.566 -5.535 5.996 1.00 0.00 H new ATOM 0 HG LEU A 63 5.279 -3.561 5.780 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.791 -5.515 5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.764 -5.559 4.468 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.202 -6.594 5.847 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.678 -4.454 7.999 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.124 -5.491 7.968 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.300 -3.720 8.000 1.00 0.00 H new ATOM 891 N CYS A 64 9.249 -3.711 3.712 1.00 0.00 N ATOM 892 CA CYS A 64 10.425 -3.893 2.870 1.00 0.00 C ATOM 893 C CYS A 64 11.113 -2.558 2.599 1.00 0.00 C ATOM 894 O CYS A 64 12.221 -2.515 2.065 1.00 0.00 O ATOM 895 CB CYS A 64 10.033 -4.555 1.548 1.00 0.00 C ATOM 896 SG CYS A 64 9.030 -3.498 0.455 1.00 0.00 S ATOM 0 H CYS A 64 8.371 -3.635 3.199 1.00 0.00 H new ATOM 0 HA CYS A 64 11.124 -4.540 3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 64 10.939 -4.850 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 64 9.478 -5.468 1.762 1.00 0.00 H new ATOM 0 HG CYS A 64 7.913 -3.197 1.048 1.00 0.00 H new ATOM 901 N LYS A 65 10.447 -1.470 2.972 1.00 0.00 N ATOM 902 CA LYS A 65 10.993 -0.133 2.772 1.00 0.00 C ATOM 903 C LYS A 65 11.455 0.056 1.331 1.00 0.00 C ATOM 904 O LYS A 65 12.570 0.515 1.081 1.00 0.00 O ATOM 905 CB LYS A 65 12.161 0.112 3.730 1.00 0.00 C ATOM 906 CG LYS A 65 11.727 0.512 5.129 1.00 0.00 C ATOM 907 CD LYS A 65 11.243 -0.688 5.927 1.00 0.00 C ATOM 908 CE LYS A 65 12.396 -1.401 6.616 1.00 0.00 C ATOM 909 NZ LYS A 65 11.935 -2.200 7.784 1.00 0.00 N ATOM 0 H LYS A 65 9.528 -1.488 3.414 1.00 0.00 H new ATOM 0 HA LYS A 65 10.204 0.589 2.979 1.00 0.00 H new ATOM 0 HB2 LYS A 65 12.766 -0.793 3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.799 0.894 3.319 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.561 0.983 5.649 1.00 0.00 H new ATOM 0 HG3 LYS A 65 10.931 1.253 5.066 1.00 0.00 H new ATOM 0 HD2 LYS A 65 10.518 -0.362 6.673 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.728 -1.383 5.264 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.896 -2.056 5.903 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.132 -0.667 6.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 12.757 -2.615 8.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 11.421 -1.584 8.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 11.305 -2.960 7.458 1.00 0.00 H new ATOM 923 N TYR A 66 10.591 -0.300 0.386 1.00 0.00 N ATOM 924 CA TYR A 66 10.912 -0.170 -1.030 1.00 0.00 C ATOM 925 C TYR A 66 10.166 1.007 -1.652 1.00 0.00 C ATOM 926 O TYR A 66 8.943 1.105 -1.548 1.00 0.00 O ATOM 927 CB TYR A 66 10.563 -1.460 -1.774 1.00 0.00 C ATOM 928 CG TYR A 66 10.699 -1.349 -3.276 1.00 0.00 C ATOM 929 CD1 TYR A 66 11.933 -1.506 -3.894 1.00 0.00 C ATOM 930 CD2 TYR A 66 9.594 -1.088 -4.076 1.00 0.00 C ATOM 931 CE1 TYR A 66 12.063 -1.405 -5.266 1.00 0.00 C ATOM 932 CE2 TYR A 66 9.714 -0.987 -5.449 1.00 0.00 C ATOM 933 CZ TYR A 66 10.950 -1.146 -6.039 1.00 0.00 C ATOM 934 OH TYR A 66 11.074 -1.044 -7.406 1.00 0.00 O ATOM 0 H TYR A 66 9.664 -0.681 0.575 1.00 0.00 H new ATOM 0 HA TYR A 66 11.983 0.014 -1.118 1.00 0.00 H new ATOM 0 HB2 TYR A 66 11.210 -2.261 -1.417 1.00 0.00 H new ATOM 0 HB3 TYR A 66 9.539 -1.744 -1.530 1.00 0.00 H new ATOM 0 HD1 TYR A 66 12.806 -1.711 -3.292 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.624 -0.962 -3.617 1.00 0.00 H new ATOM 0 HE1 TYR A 66 13.030 -1.528 -5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.844 -0.785 -6.057 1.00 0.00 H new ATOM 0 HH TYR A 66 10.196 -0.860 -7.801 1.00 0.00 H new ATOM 944 N GLU A 67 10.911 1.896 -2.300 1.00 0.00 N ATOM 945 CA GLU A 67 10.321 3.066 -2.939 1.00 0.00 C ATOM 946 C GLU A 67 9.194 2.660 -3.884 1.00 0.00 C ATOM 947 O GLU A 67 9.378 1.816 -4.761 1.00 0.00 O ATOM 948 CB GLU A 67 11.388 3.849 -3.707 1.00 0.00 C ATOM 949 CG GLU A 67 11.114 5.341 -3.781 1.00 0.00 C ATOM 950 CD GLU A 67 12.343 6.142 -4.165 1.00 0.00 C ATOM 951 OE1 GLU A 67 12.956 5.826 -5.207 1.00 0.00 O ATOM 952 OE2 GLU A 67 12.692 7.084 -3.424 1.00 0.00 O ATOM 0 H GLU A 67 11.924 1.829 -2.396 1.00 0.00 H new ATOM 0 HA GLU A 67 9.905 3.703 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.356 3.689 -3.232 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.460 3.451 -4.719 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.323 5.526 -4.508 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.746 5.687 -2.815 1.00 0.00 H new ATOM 959 N PHE A 68 8.026 3.266 -3.697 1.00 0.00 N ATOM 960 CA PHE A 68 6.868 2.967 -4.531 1.00 0.00 C ATOM 961 C PHE A 68 6.960 3.691 -5.871 1.00 0.00 C ATOM 962 O PHE A 68 7.661 4.696 -5.998 1.00 0.00 O ATOM 963 CB PHE A 68 5.578 3.365 -3.811 1.00 0.00 C ATOM 964 CG PHE A 68 5.290 2.535 -2.593 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.503 1.166 -2.605 1.00 0.00 C ATOM 966 CD2 PHE A 68 4.806 3.124 -1.436 1.00 0.00 C ATOM 967 CE1 PHE A 68 5.240 0.399 -1.486 1.00 0.00 C ATOM 968 CE2 PHE A 68 4.541 2.362 -0.314 1.00 0.00 C ATOM 969 CZ PHE A 68 4.757 0.998 -0.339 1.00 0.00 C ATOM 0 H PHE A 68 7.857 3.967 -2.976 1.00 0.00 H new ATOM 0 HA PHE A 68 6.855 1.893 -4.719 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.643 4.413 -3.519 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.742 3.279 -4.506 1.00 0.00 H new ATOM 0 HD1 PHE A 68 5.879 0.693 -3.500 1.00 0.00 H new ATOM 0 HD2 PHE A 68 4.634 4.190 -1.411 1.00 0.00 H new ATOM 0 HE1 PHE A 68 5.412 -0.667 -1.508 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.165 2.833 0.582 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.549 0.401 0.537 1.00 0.00 H new ATOM 979 N ILE A 69 6.249 3.173 -6.867 1.00 0.00 N ATOM 980 CA ILE A 69 6.250 3.770 -8.197 1.00 0.00 C ATOM 981 C ILE A 69 5.163 4.832 -8.324 1.00 0.00 C ATOM 982 O ILE A 69 3.980 4.548 -8.135 1.00 0.00 O ATOM 983 CB ILE A 69 6.045 2.707 -9.291 1.00 0.00 C ATOM 984 CG1 ILE A 69 7.096 1.603 -9.164 1.00 0.00 C ATOM 985 CG2 ILE A 69 6.106 3.347 -10.670 1.00 0.00 C ATOM 986 CD1 ILE A 69 8.484 2.038 -9.580 1.00 0.00 C ATOM 0 H ILE A 69 5.665 2.341 -6.778 1.00 0.00 H new ATOM 0 HA ILE A 69 7.226 4.235 -8.333 1.00 0.00 H new ATOM 0 HB ILE A 69 5.059 2.261 -9.162 1.00 0.00 H new ATOM 0 HG12 ILE A 69 7.127 1.259 -8.130 1.00 0.00 H new ATOM 0 HG13 ILE A 69 6.793 0.752 -9.774 1.00 0.00 H new ATOM 0 HG21 ILE A 69 5.959 2.582 -11.433 1.00 0.00 H new ATOM 0 HG22 ILE A 69 5.323 4.101 -10.756 1.00 0.00 H new ATOM 0 HG23 ILE A 69 7.079 3.817 -10.810 1.00 0.00 H new ATOM 0 HD11 ILE A 69 9.177 1.204 -9.464 1.00 0.00 H new ATOM 0 HD12 ILE A 69 8.469 2.354 -10.623 1.00 0.00 H new ATOM 0 HD13 ILE A 69 8.808 2.869 -8.953 1.00 0.00 H new