USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=19 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 35 CYS SG : rot -172:sc= -1.41 USER MOD Set 1.2: A 36 HIS : no HE2:sc= -2.21 K(o=-5.7,f=-8.7!) USER MOD Set 1.3: A 37 CYS SG : rot 80:sc= 0.0441 USER MOD Set 1.4: A 61 CYS SG : rot 61:sc= 1.12 USER MOD Set 1.5: A 64 CYS SG : rot -71:sc= -3.24! USER MOD Set 2.1: A 18 CYS SG : rot 135:sc= 0.355 USER MOD Set 2.2: A 21 CYS SG : rot -55:sc= -1.06 USER MOD Set 2.3: A 23 CYS SG : rot 97:sc= 0.0213 USER MOD Set 2.4: A 45 HIS : no HE2:sc= -2.54 K(o=-4.5,f=-5.3) USER MOD Set 2.5: A 48 CYS SG : rot -177:sc= -1.25 USER MOD Single : A 22 HIS : no HE2:sc= -1.09 K(o=-1.1,f=-3) USER MOD Single : A 29 SER OG : rot -171:sc= -0.274 USER MOD Single : A 33 THR OG1 : rot 46:sc= 0.106 USER MOD Single : A 42 HIS : no HD1:sc= -6.33! C(o=-6.3!,f=-9.4!) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 50 GLN : amide:sc= -0.888 K(o=-0.89,f=-1.8!) USER MOD Single : A 51 GLN : amide:sc= -0.155 K(o=-0.16,f=-2.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 75:sc= 0.554 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 48:sc= 1.13 USER MOD Single : A 60 CYS SG : rot 180:sc= -0.082 USER MOD Single : A 65 LYS NZ :NH3+ 171:sc= 0.00166 (180deg=-0.0239) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -10.624 -8.959 -6.760 1.00 0.00 N ATOM 178 CA ASP A 16 -9.422 -8.133 -6.735 1.00 0.00 C ATOM 179 C ASP A 16 -9.776 -6.654 -6.848 1.00 0.00 C ATOM 180 O ASP A 16 -10.183 -6.183 -7.910 1.00 0.00 O ATOM 181 CB ASP A 16 -8.479 -8.533 -7.870 1.00 0.00 C ATOM 182 CG ASP A 16 -9.224 -8.919 -9.133 1.00 0.00 C ATOM 183 OD1 ASP A 16 -10.116 -8.153 -9.553 1.00 0.00 O ATOM 184 OD2 ASP A 16 -8.915 -9.988 -9.701 1.00 0.00 O ATOM 0 HA ASP A 16 -8.919 -8.295 -5.782 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.805 -7.704 -8.088 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.860 -9.370 -7.546 1.00 0.00 H new ATOM 189 N ILE A 17 -9.620 -5.927 -5.746 1.00 0.00 N ATOM 190 CA ILE A 17 -9.924 -4.502 -5.722 1.00 0.00 C ATOM 191 C ILE A 17 -8.941 -3.745 -4.836 1.00 0.00 C ATOM 192 O ILE A 17 -8.206 -4.346 -4.051 1.00 0.00 O ATOM 193 CB ILE A 17 -11.356 -4.240 -5.222 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.630 -5.042 -3.948 1.00 0.00 C ATOM 195 CG2 ILE A 17 -12.368 -4.590 -6.302 1.00 0.00 C ATOM 196 CD1 ILE A 17 -11.292 -4.293 -2.678 1.00 0.00 C ATOM 0 H ILE A 17 -9.285 -6.302 -4.859 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.835 -4.143 -6.747 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.454 -3.180 -4.990 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.683 -5.323 -3.925 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.053 -5.967 -3.979 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.375 -4.399 -5.932 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.184 -3.979 -7.185 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.271 -5.644 -6.564 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.511 -4.922 -1.815 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -10.233 -4.035 -2.679 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -11.888 -3.382 -2.624 1.00 0.00 H new ATOM 208 N CYS A 18 -8.933 -2.423 -4.965 1.00 0.00 N ATOM 209 CA CYS A 18 -8.041 -1.582 -4.175 1.00 0.00 C ATOM 210 C CYS A 18 -7.995 -2.052 -2.724 1.00 0.00 C ATOM 211 O CYS A 18 -8.831 -2.844 -2.290 1.00 0.00 O ATOM 212 CB CYS A 18 -8.496 -0.123 -4.236 1.00 0.00 C ATOM 213 SG CYS A 18 -7.239 1.071 -3.676 1.00 0.00 S ATOM 0 H CYS A 18 -9.535 -1.910 -5.610 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.039 -1.661 -4.596 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.778 0.116 -5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.391 -0.007 -3.624 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.182 2.065 -4.512 1.00 0.00 H new ATOM 218 N ARG A 19 -7.012 -1.557 -1.979 1.00 0.00 N ATOM 219 CA ARG A 19 -6.855 -1.926 -0.577 1.00 0.00 C ATOM 220 C ARG A 19 -6.984 -0.703 0.325 1.00 0.00 C ATOM 221 O ARG A 19 -7.319 -0.821 1.504 1.00 0.00 O ATOM 222 CB ARG A 19 -5.499 -2.598 -0.353 1.00 0.00 C ATOM 223 CG ARG A 19 -4.350 -1.615 -0.201 1.00 0.00 C ATOM 224 CD ARG A 19 -3.051 -2.326 0.146 1.00 0.00 C ATOM 225 NE ARG A 19 -2.157 -1.480 0.932 1.00 0.00 N ATOM 226 CZ ARG A 19 -0.834 -1.587 0.908 1.00 0.00 C ATOM 227 NH1 ARG A 19 -0.253 -2.500 0.141 1.00 0.00 N ATOM 228 NH2 ARG A 19 -0.088 -0.780 1.652 1.00 0.00 N ATOM 0 H ARG A 19 -6.312 -0.899 -2.323 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.648 -2.629 -0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.554 -3.220 0.540 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.289 -3.262 -1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.223 -1.055 -1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.589 -0.891 0.578 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.273 -3.235 0.704 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.548 -2.630 -0.772 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.572 -0.768 1.533 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.823 -3.122 -0.432 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.764 -2.580 0.124 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.531 -0.077 2.243 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.928 -0.863 1.633 1.00 0.00 H new ATOM 242 N ILE A 20 -6.715 0.471 -0.236 1.00 0.00 N ATOM 243 CA ILE A 20 -6.801 1.716 0.517 1.00 0.00 C ATOM 244 C ILE A 20 -8.240 2.215 0.591 1.00 0.00 C ATOM 245 O ILE A 20 -8.744 2.532 1.669 1.00 0.00 O ATOM 246 CB ILE A 20 -5.920 2.814 -0.107 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.446 2.407 -0.056 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.135 4.138 0.611 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.521 3.400 -0.724 1.00 0.00 C ATOM 0 H ILE A 20 -6.435 0.586 -1.210 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.441 1.502 1.523 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.207 2.939 -1.151 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.146 2.287 0.985 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.329 1.435 -0.535 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.505 4.904 0.158 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.181 4.432 0.527 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.873 4.028 1.663 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.493 3.046 -0.649 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.794 3.502 -1.774 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.609 4.368 -0.230 1.00 0.00 H new ATOM 261 N CYS A 21 -8.898 2.280 -0.561 1.00 0.00 N ATOM 262 CA CYS A 21 -10.280 2.739 -0.629 1.00 0.00 C ATOM 263 C CYS A 21 -11.231 1.568 -0.859 1.00 0.00 C ATOM 264 O CYS A 21 -12.384 1.596 -0.426 1.00 0.00 O ATOM 265 CB CYS A 21 -10.443 3.770 -1.747 1.00 0.00 C ATOM 266 SG CYS A 21 -10.446 3.056 -3.423 1.00 0.00 S ATOM 0 H CYS A 21 -8.496 2.020 -1.462 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.529 3.205 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.376 4.312 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.635 4.498 -1.675 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.367 2.352 -3.597 1.00 0.00 H new ATOM 271 N HIS A 22 -10.740 0.540 -1.543 1.00 0.00 N ATOM 272 CA HIS A 22 -11.546 -0.642 -1.830 1.00 0.00 C ATOM 273 C HIS A 22 -12.570 -0.349 -2.923 1.00 0.00 C ATOM 274 O HIS A 22 -13.760 -0.618 -2.759 1.00 0.00 O ATOM 275 CB HIS A 22 -12.257 -1.120 -0.564 1.00 0.00 C ATOM 276 CG HIS A 22 -11.384 -1.110 0.653 1.00 0.00 C ATOM 277 ND1 HIS A 22 -11.518 -0.186 1.667 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.362 -1.920 1.016 1.00 0.00 C ATOM 279 CE1 HIS A 22 -10.615 -0.427 2.601 1.00 0.00 C ATOM 280 NE2 HIS A 22 -9.901 -1.475 2.230 1.00 0.00 N ATOM 0 H HIS A 22 -9.789 0.501 -1.909 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.879 -1.429 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.125 -0.486 -0.383 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.629 -2.132 -0.726 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -12.207 0.566 1.692 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.980 -2.760 0.455 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.483 0.137 3.513 1.00 0.00 H new ATOM 288 N CYS A 23 -12.099 0.204 -4.035 1.00 0.00 N ATOM 289 CA CYS A 23 -12.974 0.535 -5.154 1.00 0.00 C ATOM 290 C CYS A 23 -12.494 -0.137 -6.437 1.00 0.00 C ATOM 291 O CYS A 23 -11.325 -0.505 -6.556 1.00 0.00 O ATOM 292 CB CYS A 23 -13.035 2.050 -5.350 1.00 0.00 C ATOM 293 SG CYS A 23 -13.914 2.929 -4.037 1.00 0.00 S ATOM 0 H CYS A 23 -11.116 0.433 -4.186 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.973 0.165 -4.923 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.019 2.438 -5.415 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.520 2.263 -6.303 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.057 3.396 -3.178 1.00 0.00 H new ATOM 299 N GLU A 24 -13.404 -0.295 -7.393 1.00 0.00 N ATOM 300 CA GLU A 24 -13.073 -0.925 -8.666 1.00 0.00 C ATOM 301 C GLU A 24 -11.847 -0.269 -9.294 1.00 0.00 C ATOM 302 O GLU A 24 -11.565 0.904 -9.055 1.00 0.00 O ATOM 303 CB GLU A 24 -14.260 -0.838 -9.627 1.00 0.00 C ATOM 304 CG GLU A 24 -15.203 -2.027 -9.539 1.00 0.00 C ATOM 305 CD GLU A 24 -16.202 -2.064 -10.678 1.00 0.00 C ATOM 306 OE1 GLU A 24 -16.572 -0.982 -11.180 1.00 0.00 O ATOM 307 OE2 GLU A 24 -16.615 -3.177 -11.068 1.00 0.00 O ATOM 0 H GLU A 24 -14.376 0.004 -7.310 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.845 -1.974 -8.475 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.819 0.074 -9.419 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.885 -0.757 -10.647 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -14.621 -2.949 -9.541 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -15.740 -1.991 -8.591 1.00 0.00 H new ATOM 314 N GLY A 25 -11.120 -1.038 -10.100 1.00 0.00 N ATOM 315 CA GLY A 25 -9.932 -0.516 -10.751 1.00 0.00 C ATOM 316 C GLY A 25 -10.261 0.338 -11.959 1.00 0.00 C ATOM 317 O GLY A 25 -11.169 0.018 -12.726 1.00 0.00 O ATOM 0 H GLY A 25 -11.333 -2.012 -10.314 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.360 0.076 -10.036 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.296 -1.346 -11.059 1.00 0.00 H new ATOM 321 N ASP A 26 -9.522 1.430 -12.128 1.00 0.00 N ATOM 322 CA ASP A 26 -9.740 2.334 -13.251 1.00 0.00 C ATOM 323 C ASP A 26 -8.764 2.037 -14.385 1.00 0.00 C ATOM 324 O ASP A 26 -7.967 1.102 -14.302 1.00 0.00 O ATOM 325 CB ASP A 26 -9.590 3.787 -12.800 1.00 0.00 C ATOM 326 CG ASP A 26 -10.437 4.739 -13.621 1.00 0.00 C ATOM 327 OD1 ASP A 26 -11.601 4.394 -13.915 1.00 0.00 O ATOM 328 OD2 ASP A 26 -9.936 5.828 -13.972 1.00 0.00 O ATOM 0 H ASP A 26 -8.767 1.710 -11.502 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.754 2.179 -13.619 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.871 3.869 -11.750 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.543 4.081 -12.874 1.00 0.00 H new ATOM 333 N ASP A 27 -8.832 2.837 -15.443 1.00 0.00 N ATOM 334 CA ASP A 27 -7.955 2.661 -16.594 1.00 0.00 C ATOM 335 C ASP A 27 -6.580 3.266 -16.327 1.00 0.00 C ATOM 336 O ASP A 27 -5.554 2.652 -16.618 1.00 0.00 O ATOM 337 CB ASP A 27 -8.575 3.299 -17.838 1.00 0.00 C ATOM 338 CG ASP A 27 -9.155 4.671 -17.556 1.00 0.00 C ATOM 339 OD1 ASP A 27 -10.308 4.741 -17.081 1.00 0.00 O ATOM 340 OD2 ASP A 27 -8.456 5.674 -17.810 1.00 0.00 O ATOM 0 H ASP A 27 -9.486 3.615 -15.527 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.834 1.592 -16.767 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.817 3.381 -18.617 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.360 2.648 -18.224 1.00 0.00 H new ATOM 345 N GLU A 28 -6.569 4.475 -15.774 1.00 0.00 N ATOM 346 CA GLU A 28 -5.320 5.164 -15.471 1.00 0.00 C ATOM 347 C GLU A 28 -4.833 4.815 -14.067 1.00 0.00 C ATOM 348 O GLU A 28 -3.635 4.856 -13.786 1.00 0.00 O ATOM 349 CB GLU A 28 -5.503 6.678 -15.597 1.00 0.00 C ATOM 350 CG GLU A 28 -5.364 7.191 -17.020 1.00 0.00 C ATOM 351 CD GLU A 28 -4.180 6.582 -17.747 1.00 0.00 C ATOM 352 OE1 GLU A 28 -3.030 6.913 -17.388 1.00 0.00 O ATOM 353 OE2 GLU A 28 -4.403 5.776 -18.673 1.00 0.00 O ATOM 0 H GLU A 28 -7.410 4.997 -15.527 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.570 4.835 -16.190 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.488 6.949 -15.216 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.768 7.178 -14.966 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.277 6.971 -17.573 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.256 8.275 -17.002 1.00 0.00 H new ATOM 360 N SER A 29 -5.771 4.472 -13.190 1.00 0.00 N ATOM 361 CA SER A 29 -5.439 4.120 -11.814 1.00 0.00 C ATOM 362 C SER A 29 -5.881 2.695 -11.497 1.00 0.00 C ATOM 363 O SER A 29 -6.591 2.440 -10.524 1.00 0.00 O ATOM 364 CB SER A 29 -6.099 5.099 -10.842 1.00 0.00 C ATOM 365 OG SER A 29 -5.318 5.259 -9.670 1.00 0.00 O ATOM 0 H SER A 29 -6.767 4.430 -13.408 1.00 0.00 H new ATOM 0 HA SER A 29 -4.357 4.180 -11.700 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.232 6.065 -11.329 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.092 4.737 -10.575 1.00 0.00 H new ATOM 0 HG SER A 29 -5.824 5.774 -9.007 1.00 0.00 H new ATOM 371 N PRO A 30 -5.450 1.742 -12.337 1.00 0.00 N ATOM 372 CA PRO A 30 -5.788 0.326 -12.167 1.00 0.00 C ATOM 373 C PRO A 30 -5.099 -0.294 -10.956 1.00 0.00 C ATOM 374 O PRO A 30 -4.380 0.387 -10.223 1.00 0.00 O ATOM 375 CB PRO A 30 -5.278 -0.318 -13.459 1.00 0.00 C ATOM 376 CG PRO A 30 -4.192 0.587 -13.930 1.00 0.00 C ATOM 377 CD PRO A 30 -4.600 1.974 -13.517 1.00 0.00 C ATOM 0 HA PRO A 30 -6.854 0.180 -11.993 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.903 -1.325 -13.278 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -6.073 -0.402 -14.200 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.235 0.313 -13.485 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.071 0.522 -15.011 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -3.735 2.592 -13.274 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.145 2.486 -14.310 1.00 0.00 H new ATOM 385 N LEU A 31 -5.322 -1.587 -10.751 1.00 0.00 N ATOM 386 CA LEU A 31 -4.722 -2.299 -9.628 1.00 0.00 C ATOM 387 C LEU A 31 -3.308 -2.758 -9.968 1.00 0.00 C ATOM 388 O LEU A 31 -3.119 -3.770 -10.644 1.00 0.00 O ATOM 389 CB LEU A 31 -5.583 -3.502 -9.243 1.00 0.00 C ATOM 390 CG LEU A 31 -7.080 -3.233 -9.083 1.00 0.00 C ATOM 391 CD1 LEU A 31 -7.854 -4.541 -9.026 1.00 0.00 C ATOM 392 CD2 LEU A 31 -7.342 -2.401 -7.836 1.00 0.00 C ATOM 0 H LEU A 31 -5.914 -2.164 -11.348 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.668 -1.614 -8.782 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.452 -4.274 -10.001 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.205 -3.909 -8.305 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.423 -2.669 -9.950 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.917 -4.330 -8.912 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.692 -5.100 -9.947 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.508 -5.132 -8.178 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.412 -2.219 -7.738 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.983 -2.938 -6.958 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.818 -1.449 -7.917 1.00 0.00 H new ATOM 404 N ILE A 32 -2.317 -2.010 -9.494 1.00 0.00 N ATOM 405 CA ILE A 32 -0.921 -2.343 -9.745 1.00 0.00 C ATOM 406 C ILE A 32 -0.205 -2.723 -8.453 1.00 0.00 C ATOM 407 O ILE A 32 -0.764 -2.603 -7.362 1.00 0.00 O ATOM 408 CB ILE A 32 -0.173 -1.171 -10.407 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.492 0.140 -9.685 1.00 0.00 C ATOM 410 CG2 ILE A 32 -0.539 -1.073 -11.880 1.00 0.00 C ATOM 411 CD1 ILE A 32 0.474 1.258 -10.006 1.00 0.00 C ATOM 0 H ILE A 32 -2.456 -1.169 -8.934 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.918 -3.196 -10.424 1.00 0.00 H new ATOM 0 HB ILE A 32 0.899 -1.354 -10.330 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.501 0.455 -9.951 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.486 -0.036 -8.609 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.002 -0.240 -12.334 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.265 -1.999 -12.385 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.612 -0.910 -11.978 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.186 2.156 -9.459 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.482 0.963 -9.714 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.451 1.462 -11.076 1.00 0.00 H new ATOM 423 N THR A 33 1.036 -3.182 -8.583 1.00 0.00 N ATOM 424 CA THR A 33 1.829 -3.579 -7.427 1.00 0.00 C ATOM 425 C THR A 33 2.858 -2.512 -7.073 1.00 0.00 C ATOM 426 O THR A 33 3.803 -2.256 -7.820 1.00 0.00 O ATOM 427 CB THR A 33 2.555 -4.915 -7.676 1.00 0.00 C ATOM 428 OG1 THR A 33 3.158 -4.910 -8.974 1.00 0.00 O ATOM 429 CG2 THR A 33 1.589 -6.085 -7.564 1.00 0.00 C ATOM 0 H THR A 33 1.513 -3.288 -9.478 1.00 0.00 H new ATOM 0 HA THR A 33 1.136 -3.700 -6.595 1.00 0.00 H new ATOM 0 HB THR A 33 3.329 -5.030 -6.917 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.633 -4.064 -9.111 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.124 -7.017 -7.744 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.154 -6.103 -6.565 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.796 -5.974 -8.303 1.00 0.00 H new ATOM 437 N PRO A 34 2.675 -1.875 -5.908 1.00 0.00 N ATOM 438 CA PRO A 34 3.579 -0.825 -5.428 1.00 0.00 C ATOM 439 C PRO A 34 4.943 -1.376 -5.025 1.00 0.00 C ATOM 440 O PRO A 34 5.969 -0.723 -5.219 1.00 0.00 O ATOM 441 CB PRO A 34 2.849 -0.258 -4.209 1.00 0.00 C ATOM 442 CG PRO A 34 1.980 -1.371 -3.735 1.00 0.00 C ATOM 443 CD PRO A 34 1.570 -2.129 -4.968 1.00 0.00 C ATOM 0 HA PRO A 34 3.788 -0.083 -6.198 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.552 0.052 -3.436 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.259 0.619 -4.474 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.517 -2.017 -3.040 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.108 -0.987 -3.205 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.452 -3.193 -4.765 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.618 -1.772 -5.361 1.00 0.00 H new ATOM 451 N CYS A 35 4.947 -2.580 -4.463 1.00 0.00 N ATOM 452 CA CYS A 35 6.185 -3.218 -4.031 1.00 0.00 C ATOM 453 C CYS A 35 6.097 -4.734 -4.186 1.00 0.00 C ATOM 454 O CYS A 35 5.114 -5.260 -4.710 1.00 0.00 O ATOM 455 CB CYS A 35 6.487 -2.860 -2.575 1.00 0.00 C ATOM 456 SG CYS A 35 5.130 -3.238 -1.419 1.00 0.00 S ATOM 0 H CYS A 35 4.107 -3.134 -4.296 1.00 0.00 H new ATOM 0 HA CYS A 35 6.994 -2.851 -4.663 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.381 -3.398 -2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.716 -1.796 -2.514 1.00 0.00 H new ATOM 0 HG CYS A 35 5.414 -2.757 -0.245 1.00 0.00 H new ATOM 461 N HIS A 36 7.132 -5.431 -3.728 1.00 0.00 N ATOM 462 CA HIS A 36 7.173 -6.886 -3.815 1.00 0.00 C ATOM 463 C HIS A 36 6.131 -7.515 -2.894 1.00 0.00 C ATOM 464 O HIS A 36 5.488 -8.502 -3.249 1.00 0.00 O ATOM 465 CB HIS A 36 8.566 -7.401 -3.455 1.00 0.00 C ATOM 466 CG HIS A 36 8.828 -7.441 -1.980 1.00 0.00 C ATOM 467 ND1 HIS A 36 8.989 -8.615 -1.276 1.00 0.00 N ATOM 468 CD2 HIS A 36 8.957 -6.441 -1.077 1.00 0.00 C ATOM 469 CE1 HIS A 36 9.205 -8.336 -0.003 1.00 0.00 C ATOM 470 NE2 HIS A 36 9.191 -7.024 0.144 1.00 0.00 N ATOM 0 H HIS A 36 7.954 -5.011 -3.293 1.00 0.00 H new ATOM 0 HA HIS A 36 6.944 -7.170 -4.842 1.00 0.00 H new ATOM 0 HB2 HIS A 36 8.691 -8.403 -3.865 1.00 0.00 H new ATOM 0 HB3 HIS A 36 9.313 -6.766 -3.931 1.00 0.00 H new ATOM 0 HD1 HIS A 36 8.948 -9.553 -1.675 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.889 -5.382 -1.279 1.00 0.00 H new ATOM 0 HE1 HIS A 36 9.366 -9.058 0.784 1.00 0.00 H new ATOM 478 N CYS A 37 5.971 -6.936 -1.708 1.00 0.00 N ATOM 479 CA CYS A 37 5.010 -7.439 -0.735 1.00 0.00 C ATOM 480 C CYS A 37 3.803 -8.061 -1.433 1.00 0.00 C ATOM 481 O CYS A 37 3.000 -7.361 -2.051 1.00 0.00 O ATOM 482 CB CYS A 37 4.551 -6.311 0.191 1.00 0.00 C ATOM 483 SG CYS A 37 5.821 -5.759 1.375 1.00 0.00 S ATOM 0 H CYS A 37 6.495 -6.118 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 37 5.502 -8.210 -0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.241 -5.460 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.673 -6.644 0.745 1.00 0.00 H new ATOM 0 HG CYS A 37 6.646 -4.950 0.780 1.00 0.00 H new ATOM 520 N LEU A 41 -4.340 -7.932 -0.202 1.00 0.00 N ATOM 521 CA LEU A 41 -4.785 -6.744 -0.924 1.00 0.00 C ATOM 522 C LEU A 41 -3.608 -5.827 -1.241 1.00 0.00 C ATOM 523 O LEU A 41 -3.636 -4.635 -0.936 1.00 0.00 O ATOM 524 CB LEU A 41 -5.829 -5.986 -0.102 1.00 0.00 C ATOM 525 CG LEU A 41 -7.097 -6.764 0.253 1.00 0.00 C ATOM 526 CD1 LEU A 41 -7.823 -7.206 -1.008 1.00 0.00 C ATOM 527 CD2 LEU A 41 -6.760 -7.964 1.125 1.00 0.00 C ATOM 0 HA LEU A 41 -5.234 -7.066 -1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.361 -5.652 0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.118 -5.092 -0.654 1.00 0.00 H new ATOM 0 HG LEU A 41 -7.758 -6.105 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.723 -7.758 -0.735 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.099 -6.330 -1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.169 -7.847 -1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.674 -8.506 1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.079 -8.624 0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.285 -7.623 2.045 1.00 0.00 H new ATOM 539 N HIS A 42 -2.575 -6.391 -1.859 1.00 0.00 N ATOM 540 CA HIS A 42 -1.389 -5.624 -2.221 1.00 0.00 C ATOM 541 C HIS A 42 -1.569 -4.955 -3.581 1.00 0.00 C ATOM 542 O HIS A 42 -0.620 -4.838 -4.357 1.00 0.00 O ATOM 543 CB HIS A 42 -0.157 -6.529 -2.244 1.00 0.00 C ATOM 544 CG HIS A 42 -0.391 -7.842 -2.925 1.00 0.00 C ATOM 545 ND1 HIS A 42 -1.072 -8.886 -2.335 1.00 0.00 N ATOM 546 CD2 HIS A 42 -0.031 -8.277 -4.156 1.00 0.00 C ATOM 547 CE1 HIS A 42 -1.120 -9.907 -3.172 1.00 0.00 C ATOM 548 NE2 HIS A 42 -0.496 -9.563 -4.284 1.00 0.00 N ATOM 0 H HIS A 42 -2.536 -7.376 -2.119 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.246 -4.848 -1.470 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.657 -6.008 -2.748 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.168 -6.713 -1.220 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.519 -7.717 -4.898 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.589 -10.860 -2.980 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.378 -10.156 -5.105 1.00 0.00 H new ATOM 556 N PHE A 43 -2.792 -4.519 -3.863 1.00 0.00 N ATOM 557 CA PHE A 43 -3.096 -3.864 -5.130 1.00 0.00 C ATOM 558 C PHE A 43 -3.793 -2.526 -4.897 1.00 0.00 C ATOM 559 O PHE A 43 -5.016 -2.464 -4.774 1.00 0.00 O ATOM 560 CB PHE A 43 -3.977 -4.766 -5.996 1.00 0.00 C ATOM 561 CG PHE A 43 -3.720 -6.232 -5.790 1.00 0.00 C ATOM 562 CD1 PHE A 43 -2.494 -6.786 -6.119 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.705 -7.054 -5.266 1.00 0.00 C ATOM 564 CE1 PHE A 43 -2.255 -8.135 -5.931 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.472 -8.403 -5.075 1.00 0.00 C ATOM 566 CZ PHE A 43 -3.245 -8.944 -5.407 1.00 0.00 C ATOM 0 H PHE A 43 -3.588 -4.607 -3.232 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.156 -3.679 -5.649 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.024 -4.555 -5.778 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.814 -4.521 -7.045 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.716 -6.158 -6.527 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.666 -6.636 -5.004 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.296 -8.556 -6.193 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.248 -9.033 -4.667 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.060 -9.997 -5.257 1.00 0.00 H new ATOM 576 N VAL A 44 -3.004 -1.458 -4.836 1.00 0.00 N ATOM 577 CA VAL A 44 -3.544 -0.121 -4.618 1.00 0.00 C ATOM 578 C VAL A 44 -3.583 0.674 -5.918 1.00 0.00 C ATOM 579 O VAL A 44 -2.788 0.438 -6.827 1.00 0.00 O ATOM 580 CB VAL A 44 -2.714 0.656 -3.578 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.284 -0.261 -2.444 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.506 1.304 -4.238 1.00 0.00 C ATOM 0 H VAL A 44 -1.989 -1.492 -4.934 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.559 -0.246 -4.242 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.337 1.445 -3.158 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.699 0.306 -1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.167 -0.673 -1.955 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.678 -1.074 -2.843 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.931 1.849 -3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.879 0.533 -4.687 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.841 1.995 -5.011 1.00 0.00 H new ATOM 592 N HIS A 45 -4.515 1.619 -5.999 1.00 0.00 N ATOM 593 CA HIS A 45 -4.658 2.451 -7.188 1.00 0.00 C ATOM 594 C HIS A 45 -3.443 3.356 -7.368 1.00 0.00 C ATOM 595 O HIS A 45 -2.975 3.977 -6.414 1.00 0.00 O ATOM 596 CB HIS A 45 -5.929 3.296 -7.095 1.00 0.00 C ATOM 597 CG HIS A 45 -7.189 2.503 -7.255 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.347 2.781 -6.560 1.00 0.00 N ATOM 599 CD2 HIS A 45 -7.470 1.435 -8.038 1.00 0.00 C ATOM 600 CE1 HIS A 45 -9.285 1.918 -6.907 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.778 1.091 -7.804 1.00 0.00 N ATOM 0 H HIS A 45 -5.182 1.827 -5.256 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.730 1.794 -8.054 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -5.949 3.803 -6.130 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -5.897 4.071 -7.861 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -8.462 3.536 -5.883 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.791 0.945 -8.720 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.294 1.893 -6.523 1.00 0.00 H new ATOM 609 N GLN A 46 -2.938 3.424 -8.595 1.00 0.00 N ATOM 610 CA GLN A 46 -1.777 4.251 -8.898 1.00 0.00 C ATOM 611 C GLN A 46 -1.860 5.592 -8.175 1.00 0.00 C ATOM 612 O GLN A 46 -0.851 6.120 -7.708 1.00 0.00 O ATOM 613 CB GLN A 46 -1.665 4.479 -10.407 1.00 0.00 C ATOM 614 CG GLN A 46 -0.460 5.314 -10.809 1.00 0.00 C ATOM 615 CD GLN A 46 -0.323 5.453 -12.312 1.00 0.00 C ATOM 616 OE1 GLN A 46 -0.900 4.678 -13.075 1.00 0.00 O ATOM 617 NE2 GLN A 46 0.445 6.446 -12.747 1.00 0.00 N ATOM 0 H GLN A 46 -3.315 2.916 -9.395 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.888 3.725 -8.550 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.611 3.513 -10.909 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.571 4.971 -10.760 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.544 6.305 -10.362 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.444 4.858 -10.406 1.00 0.00 H new ATOM 0 HE21 GLN A 46 0.905 7.065 -12.079 1.00 0.00 H new ATOM 0 HE22 GLN A 46 0.575 6.589 -13.749 1.00 0.00 H new ATOM 626 N ALA A 47 -3.069 6.137 -8.086 1.00 0.00 N ATOM 627 CA ALA A 47 -3.283 7.414 -7.418 1.00 0.00 C ATOM 628 C ALA A 47 -3.354 7.238 -5.905 1.00 0.00 C ATOM 629 O ALA A 47 -2.590 7.854 -5.162 1.00 0.00 O ATOM 630 CB ALA A 47 -4.554 8.073 -7.935 1.00 0.00 C ATOM 0 H ALA A 47 -3.915 5.714 -8.468 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.434 8.060 -7.642 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.702 9.026 -7.428 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.465 8.243 -9.008 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.406 7.422 -7.740 1.00 0.00 H new ATOM 636 N CYS A 48 -4.276 6.394 -5.455 1.00 0.00 N ATOM 637 CA CYS A 48 -4.448 6.137 -4.031 1.00 0.00 C ATOM 638 C CYS A 48 -3.097 6.013 -3.333 1.00 0.00 C ATOM 639 O CYS A 48 -2.933 6.447 -2.192 1.00 0.00 O ATOM 640 CB CYS A 48 -5.264 4.860 -3.816 1.00 0.00 C ATOM 641 SG CYS A 48 -7.046 5.053 -4.138 1.00 0.00 S ATOM 0 H CYS A 48 -4.916 5.876 -6.057 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.985 6.981 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.871 4.077 -4.465 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.126 4.522 -2.789 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.659 3.938 -3.870 1.00 0.00 H new ATOM 646 N LEU A 49 -2.132 5.420 -4.026 1.00 0.00 N ATOM 647 CA LEU A 49 -0.793 5.240 -3.474 1.00 0.00 C ATOM 648 C LEU A 49 -0.255 6.551 -2.913 1.00 0.00 C ATOM 649 O LEU A 49 0.342 6.577 -1.837 1.00 0.00 O ATOM 650 CB LEU A 49 0.155 4.704 -4.549 1.00 0.00 C ATOM 651 CG LEU A 49 1.631 4.618 -4.159 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.806 3.749 -2.923 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.457 4.075 -5.316 1.00 0.00 C ATOM 0 H LEU A 49 -2.251 5.055 -4.971 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.856 4.517 -2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.182 3.709 -4.839 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.069 5.339 -5.431 1.00 0.00 H new ATOM 0 HG LEU A 49 1.985 5.622 -3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.863 3.699 -2.660 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.245 4.179 -2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.436 2.745 -3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.505 4.021 -5.021 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.102 3.079 -5.580 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.356 4.736 -6.177 1.00 0.00 H new ATOM 665 N GLN A 50 -0.471 7.637 -3.648 1.00 0.00 N ATOM 666 CA GLN A 50 -0.009 8.953 -3.221 1.00 0.00 C ATOM 667 C GLN A 50 -0.669 9.363 -1.909 1.00 0.00 C ATOM 668 O GLN A 50 0.011 9.710 -0.944 1.00 0.00 O ATOM 669 CB GLN A 50 -0.302 9.995 -4.302 1.00 0.00 C ATOM 670 CG GLN A 50 0.161 9.580 -5.689 1.00 0.00 C ATOM 671 CD GLN A 50 -0.604 10.282 -6.793 1.00 0.00 C ATOM 672 OE1 GLN A 50 -1.815 10.109 -6.933 1.00 0.00 O ATOM 673 NE2 GLN A 50 0.101 11.081 -7.586 1.00 0.00 N ATOM 0 H GLN A 50 -0.963 7.632 -4.542 1.00 0.00 H new ATOM 0 HA GLN A 50 1.068 8.898 -3.062 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.375 10.187 -4.329 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.183 10.933 -4.032 1.00 0.00 H new ATOM 0 HG2 GLN A 50 1.224 9.798 -5.793 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.044 8.502 -5.800 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.103 11.195 -7.434 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.360 11.580 -8.347 1.00 0.00 H new ATOM 682 N GLN A 51 -1.997 9.321 -1.883 1.00 0.00 N ATOM 683 CA GLN A 51 -2.749 9.690 -0.689 1.00 0.00 C ATOM 684 C GLN A 51 -2.118 9.084 0.561 1.00 0.00 C ATOM 685 O GLN A 51 -1.975 9.755 1.583 1.00 0.00 O ATOM 686 CB GLN A 51 -4.203 9.231 -0.814 1.00 0.00 C ATOM 687 CG GLN A 51 -5.181 10.088 -0.026 1.00 0.00 C ATOM 688 CD GLN A 51 -5.381 9.591 1.392 1.00 0.00 C ATOM 689 OE1 GLN A 51 -4.902 8.518 1.760 1.00 0.00 O ATOM 690 NE2 GLN A 51 -6.093 10.371 2.198 1.00 0.00 N ATOM 0 H GLN A 51 -2.574 9.036 -2.674 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.725 10.776 -0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.489 9.241 -1.866 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.280 8.199 -0.472 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -4.818 11.115 0.001 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -6.142 10.103 -0.541 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.471 11.252 1.851 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -6.261 10.088 3.164 1.00 0.00 H new ATOM 699 N TRP A 52 -1.744 7.813 0.471 1.00 0.00 N ATOM 700 CA TRP A 52 -1.129 7.117 1.595 1.00 0.00 C ATOM 701 C TRP A 52 0.284 7.632 1.847 1.00 0.00 C ATOM 702 O TRP A 52 0.666 7.889 2.990 1.00 0.00 O ATOM 703 CB TRP A 52 -1.096 5.610 1.333 1.00 0.00 C ATOM 704 CG TRP A 52 -0.379 4.837 2.397 1.00 0.00 C ATOM 705 CD1 TRP A 52 -0.935 4.236 3.490 1.00 0.00 C ATOM 706 CD2 TRP A 52 1.029 4.584 2.471 1.00 0.00 C ATOM 707 NE1 TRP A 52 0.041 3.624 4.239 1.00 0.00 N ATOM 708 CE2 TRP A 52 1.255 3.823 3.635 1.00 0.00 C ATOM 709 CE3 TRP A 52 2.120 4.925 1.667 1.00 0.00 C ATOM 710 CZ2 TRP A 52 2.526 3.399 4.011 1.00 0.00 C ATOM 711 CZ3 TRP A 52 3.381 4.505 2.043 1.00 0.00 C ATOM 712 CH2 TRP A 52 3.576 3.748 3.206 1.00 0.00 C ATOM 0 H TRP A 52 -1.856 7.244 -0.368 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.731 7.311 2.483 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.118 5.240 1.252 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.614 5.426 0.373 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.988 4.241 3.731 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.113 3.106 5.104 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.980 5.506 0.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.678 2.815 4.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.231 4.765 1.430 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.574 3.434 3.472 1.00 0.00 H new ATOM 723 N ILE A 53 1.055 7.781 0.776 1.00 0.00 N ATOM 724 CA ILE A 53 2.425 8.267 0.882 1.00 0.00 C ATOM 725 C ILE A 53 2.491 9.546 1.708 1.00 0.00 C ATOM 726 O ILE A 53 3.381 9.715 2.542 1.00 0.00 O ATOM 727 CB ILE A 53 3.037 8.533 -0.506 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.503 7.221 -1.142 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.195 9.514 -0.395 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.937 7.369 -2.583 1.00 0.00 C ATOM 0 H ILE A 53 0.754 7.572 -0.176 1.00 0.00 H new ATOM 0 HA ILE A 53 3.000 7.486 1.379 1.00 0.00 H new ATOM 0 HB ILE A 53 2.272 8.974 -1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.333 6.819 -0.560 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.694 6.493 -1.088 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.617 9.692 -1.384 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.836 10.455 0.021 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.963 9.098 0.258 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.254 6.400 -2.969 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.103 7.741 -3.178 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.767 8.073 -2.642 1.00 0.00 H new ATOM 742 N LYS A 54 1.543 10.446 1.473 1.00 0.00 N ATOM 743 CA LYS A 54 1.490 11.711 2.197 1.00 0.00 C ATOM 744 C LYS A 54 0.961 11.505 3.613 1.00 0.00 C ATOM 745 O LYS A 54 1.452 12.115 4.563 1.00 0.00 O ATOM 746 CB LYS A 54 0.606 12.713 1.451 1.00 0.00 C ATOM 747 CG LYS A 54 1.063 12.987 0.029 1.00 0.00 C ATOM 748 CD LYS A 54 0.434 14.254 -0.525 1.00 0.00 C ATOM 749 CE LYS A 54 1.212 14.788 -1.718 1.00 0.00 C ATOM 750 NZ LYS A 54 0.871 16.207 -2.013 1.00 0.00 N ATOM 0 H LYS A 54 0.799 10.323 0.786 1.00 0.00 H new ATOM 0 HA LYS A 54 2.503 12.108 2.261 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.417 12.336 1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.588 13.652 2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.149 13.079 0.006 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.801 12.142 -0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.595 14.051 -0.822 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.396 15.014 0.256 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.281 14.705 -1.521 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.001 14.174 -2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.422 16.533 -2.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.144 16.283 -2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.097 16.797 -1.187 1.00 0.00 H new ATOM 764 N SER A 55 -0.041 10.642 3.746 1.00 0.00 N ATOM 765 CA SER A 55 -0.637 10.358 5.046 1.00 0.00 C ATOM 766 C SER A 55 0.441 10.127 6.100 1.00 0.00 C ATOM 767 O SER A 55 0.451 10.775 7.146 1.00 0.00 O ATOM 768 CB SER A 55 -1.549 9.133 4.956 1.00 0.00 C ATOM 769 OG SER A 55 -2.805 9.472 4.394 1.00 0.00 O ATOM 0 H SER A 55 -0.457 10.128 2.970 1.00 0.00 H new ATOM 0 HA SER A 55 -1.230 11.223 5.342 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.071 8.364 4.349 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.694 8.710 5.950 1.00 0.00 H new ATOM 0 HG SER A 55 -2.705 9.608 3.429 1.00 0.00 H new ATOM 775 N SER A 56 1.348 9.198 5.815 1.00 0.00 N ATOM 776 CA SER A 56 2.430 8.877 6.739 1.00 0.00 C ATOM 777 C SER A 56 3.768 9.377 6.204 1.00 0.00 C ATOM 778 O SER A 56 4.822 8.830 6.529 1.00 0.00 O ATOM 779 CB SER A 56 2.495 7.367 6.977 1.00 0.00 C ATOM 780 OG SER A 56 2.988 7.076 8.274 1.00 0.00 O ATOM 0 H SER A 56 1.355 8.654 4.952 1.00 0.00 H new ATOM 0 HA SER A 56 2.227 9.378 7.685 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.502 6.934 6.856 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.138 6.905 6.228 1.00 0.00 H new ATOM 0 HG SER A 56 3.019 6.105 8.402 1.00 0.00 H new ATOM 786 N ASP A 57 3.717 10.419 5.382 1.00 0.00 N ATOM 787 CA ASP A 57 4.924 10.995 4.801 1.00 0.00 C ATOM 788 C ASP A 57 5.968 9.914 4.536 1.00 0.00 C ATOM 789 O ASP A 57 7.123 10.036 4.949 1.00 0.00 O ATOM 790 CB ASP A 57 5.503 12.064 5.729 1.00 0.00 C ATOM 791 CG ASP A 57 4.586 13.262 5.874 1.00 0.00 C ATOM 792 OD1 ASP A 57 4.173 13.822 4.837 1.00 0.00 O ATOM 793 OD2 ASP A 57 4.281 13.641 7.024 1.00 0.00 O ATOM 0 H ASP A 57 2.852 10.882 5.103 1.00 0.00 H new ATOM 0 HA ASP A 57 4.656 11.457 3.851 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.685 11.628 6.711 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.468 12.393 5.342 1.00 0.00 H new ATOM 798 N THR A 58 5.556 8.856 3.846 1.00 0.00 N ATOM 799 CA THR A 58 6.454 7.753 3.528 1.00 0.00 C ATOM 800 C THR A 58 6.363 7.378 2.053 1.00 0.00 C ATOM 801 O THR A 58 5.338 6.876 1.592 1.00 0.00 O ATOM 802 CB THR A 58 6.141 6.510 4.382 1.00 0.00 C ATOM 803 OG1 THR A 58 6.281 6.823 5.773 1.00 0.00 O ATOM 804 CG2 THR A 58 7.067 5.358 4.021 1.00 0.00 C ATOM 0 H THR A 58 4.605 8.739 3.496 1.00 0.00 H new ATOM 0 HA THR A 58 7.465 8.094 3.752 1.00 0.00 H new ATOM 0 HB THR A 58 5.114 6.207 4.180 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.811 7.661 5.969 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.827 4.491 4.637 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.937 5.103 2.969 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.101 5.653 4.198 1.00 0.00 H new ATOM 812 N ARG A 59 7.442 7.623 1.318 1.00 0.00 N ATOM 813 CA ARG A 59 7.484 7.311 -0.106 1.00 0.00 C ATOM 814 C ARG A 59 7.660 5.812 -0.329 1.00 0.00 C ATOM 815 O ARG A 59 6.957 5.208 -1.140 1.00 0.00 O ATOM 816 CB ARG A 59 8.623 8.075 -0.784 1.00 0.00 C ATOM 817 CG ARG A 59 8.567 9.578 -0.559 1.00 0.00 C ATOM 818 CD ARG A 59 7.725 10.269 -1.620 1.00 0.00 C ATOM 819 NE ARG A 59 7.534 11.687 -1.329 1.00 0.00 N ATOM 820 CZ ARG A 59 8.400 12.632 -1.679 1.00 0.00 C ATOM 821 NH1 ARG A 59 9.510 12.311 -2.329 1.00 0.00 N ATOM 822 NH2 ARG A 59 8.156 13.901 -1.378 1.00 0.00 N ATOM 0 H ARG A 59 8.299 8.037 1.685 1.00 0.00 H new ATOM 0 HA ARG A 59 6.536 7.618 -0.548 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.575 7.696 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.596 7.875 -1.855 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.152 9.784 0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.577 9.987 -0.572 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.206 10.160 -2.592 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.754 9.779 -1.688 1.00 0.00 H new ATOM 0 HE ARG A 59 6.690 11.967 -0.830 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.701 11.336 -2.562 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.173 13.039 -2.596 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.303 14.152 -0.878 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.821 14.626 -1.647 1.00 0.00 H new ATOM 836 N CYS A 60 8.601 5.218 0.396 1.00 0.00 N ATOM 837 CA CYS A 60 8.871 3.789 0.276 1.00 0.00 C ATOM 838 C CYS A 60 7.953 2.984 1.190 1.00 0.00 C ATOM 839 O CYS A 60 7.235 3.547 2.018 1.00 0.00 O ATOM 840 CB CYS A 60 10.333 3.495 0.614 1.00 0.00 C ATOM 841 SG CYS A 60 11.516 4.586 -0.210 1.00 0.00 S ATOM 0 H CYS A 60 9.190 5.703 1.073 1.00 0.00 H new ATOM 0 HA CYS A 60 8.678 3.493 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.469 3.578 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.557 2.463 0.343 1.00 0.00 H new ATOM 0 HG CYS A 60 12.724 4.260 0.141 1.00 0.00 H new ATOM 847 N CYS A 61 7.979 1.665 1.034 1.00 0.00 N ATOM 848 CA CYS A 61 7.148 0.782 1.843 1.00 0.00 C ATOM 849 C CYS A 61 7.450 0.961 3.328 1.00 0.00 C ATOM 850 O CYS A 61 8.435 1.598 3.698 1.00 0.00 O ATOM 851 CB CYS A 61 7.372 -0.676 1.437 1.00 0.00 C ATOM 852 SG CYS A 61 6.092 -1.822 2.045 1.00 0.00 S ATOM 0 H CYS A 61 8.567 1.184 0.354 1.00 0.00 H new ATOM 0 HA CYS A 61 6.105 1.044 1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.412 -0.737 0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.343 -1.001 1.811 1.00 0.00 H new ATOM 0 HG CYS A 61 4.936 -1.478 1.560 1.00 0.00 H new ATOM 857 N GLU A 62 6.595 0.392 4.172 1.00 0.00 N ATOM 858 CA GLU A 62 6.770 0.490 5.617 1.00 0.00 C ATOM 859 C GLU A 62 7.502 -0.734 6.160 1.00 0.00 C ATOM 860 O GLU A 62 8.096 -0.689 7.238 1.00 0.00 O ATOM 861 CB GLU A 62 5.413 0.635 6.309 1.00 0.00 C ATOM 862 CG GLU A 62 5.495 0.580 7.825 1.00 0.00 C ATOM 863 CD GLU A 62 4.239 1.103 8.496 1.00 0.00 C ATOM 864 OE1 GLU A 62 3.852 2.257 8.213 1.00 0.00 O ATOM 865 OE2 GLU A 62 3.643 0.359 9.303 1.00 0.00 O ATOM 0 H GLU A 62 5.775 -0.141 3.881 1.00 0.00 H new ATOM 0 HA GLU A 62 7.372 1.374 5.825 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.962 1.582 6.012 1.00 0.00 H new ATOM 0 HB3 GLU A 62 4.750 -0.157 5.960 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.668 -0.449 8.139 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.352 1.164 8.160 1.00 0.00 H new ATOM 872 N LEU A 63 7.455 -1.827 5.406 1.00 0.00 N ATOM 873 CA LEU A 63 8.112 -3.065 5.810 1.00 0.00 C ATOM 874 C LEU A 63 9.339 -3.337 4.946 1.00 0.00 C ATOM 875 O LEU A 63 10.454 -3.465 5.453 1.00 0.00 O ATOM 876 CB LEU A 63 7.136 -4.239 5.715 1.00 0.00 C ATOM 877 CG LEU A 63 5.828 -4.088 6.491 1.00 0.00 C ATOM 878 CD1 LEU A 63 4.840 -5.171 6.087 1.00 0.00 C ATOM 879 CD2 LEU A 63 6.088 -4.132 7.990 1.00 0.00 C ATOM 0 H LEU A 63 6.968 -1.881 4.511 1.00 0.00 H new ATOM 0 HA LEU A 63 8.436 -2.954 6.845 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.895 -4.401 4.664 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.643 -5.137 6.068 1.00 0.00 H new ATOM 0 HG LEU A 63 5.393 -3.119 6.247 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.915 -5.048 6.650 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.629 -5.092 5.020 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.267 -6.151 6.301 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.145 -4.023 8.526 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.546 -5.086 8.252 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.759 -3.319 8.267 1.00 0.00 H new ATOM 891 N CYS A 64 9.127 -3.422 3.637 1.00 0.00 N ATOM 892 CA CYS A 64 10.214 -3.677 2.700 1.00 0.00 C ATOM 893 C CYS A 64 10.943 -2.384 2.347 1.00 0.00 C ATOM 894 O CYS A 64 11.975 -2.402 1.676 1.00 0.00 O ATOM 895 CB CYS A 64 9.676 -4.336 1.428 1.00 0.00 C ATOM 896 SG CYS A 64 8.676 -3.228 0.383 1.00 0.00 S ATOM 0 H CYS A 64 8.211 -3.318 3.201 1.00 0.00 H new ATOM 0 HA CYS A 64 10.922 -4.353 3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 64 10.516 -4.710 0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 64 9.071 -5.199 1.706 1.00 0.00 H new ATOM 0 HG CYS A 64 7.536 -2.996 0.963 1.00 0.00 H new ATOM 901 N LYS A 65 10.399 -1.261 2.804 1.00 0.00 N ATOM 902 CA LYS A 65 10.996 0.042 2.539 1.00 0.00 C ATOM 903 C LYS A 65 11.354 0.187 1.064 1.00 0.00 C ATOM 904 O LYS A 65 12.390 0.757 0.719 1.00 0.00 O ATOM 905 CB LYS A 65 12.246 0.238 3.400 1.00 0.00 C ATOM 906 CG LYS A 65 11.940 0.522 4.861 1.00 0.00 C ATOM 907 CD LYS A 65 11.545 -0.743 5.604 1.00 0.00 C ATOM 908 CE LYS A 65 11.845 -0.633 7.091 1.00 0.00 C ATOM 909 NZ LYS A 65 11.149 0.527 7.713 1.00 0.00 N ATOM 0 H LYS A 65 9.545 -1.228 3.360 1.00 0.00 H new ATOM 0 HA LYS A 65 10.263 0.808 2.794 1.00 0.00 H new ATOM 0 HB2 LYS A 65 12.866 -0.656 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.832 1.062 2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.814 0.967 5.337 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.134 1.252 4.930 1.00 0.00 H new ATOM 0 HD2 LYS A 65 10.482 -0.934 5.460 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.082 -1.595 5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 65 11.539 -1.551 7.592 1.00 0.00 H new ATOM 0 HE3 LYS A 65 12.920 -0.533 7.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 11.253 0.481 8.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 11.567 1.412 7.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 10.139 0.499 7.465 1.00 0.00 H new ATOM 923 N TYR A 66 10.492 -0.331 0.197 1.00 0.00 N ATOM 924 CA TYR A 66 10.718 -0.261 -1.242 1.00 0.00 C ATOM 925 C TYR A 66 10.025 0.958 -1.844 1.00 0.00 C ATOM 926 O TYR A 66 8.819 1.143 -1.678 1.00 0.00 O ATOM 927 CB TYR A 66 10.216 -1.535 -1.922 1.00 0.00 C ATOM 928 CG TYR A 66 10.334 -1.504 -3.429 1.00 0.00 C ATOM 929 CD1 TYR A 66 11.548 -1.759 -4.055 1.00 0.00 C ATOM 930 CD2 TYR A 66 9.232 -1.220 -4.227 1.00 0.00 C ATOM 931 CE1 TYR A 66 11.661 -1.731 -5.432 1.00 0.00 C ATOM 932 CE2 TYR A 66 9.336 -1.192 -5.604 1.00 0.00 C ATOM 933 CZ TYR A 66 10.552 -1.448 -6.202 1.00 0.00 C ATOM 934 OH TYR A 66 10.660 -1.419 -7.573 1.00 0.00 O ATOM 0 H TYR A 66 9.629 -0.805 0.465 1.00 0.00 H new ATOM 0 HA TYR A 66 11.791 -0.167 -1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 66 10.778 -2.387 -1.539 1.00 0.00 H new ATOM 0 HB3 TYR A 66 9.172 -1.694 -1.651 1.00 0.00 H new ATOM 0 HD1 TYR A 66 12.418 -1.983 -3.455 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.278 -1.018 -3.762 1.00 0.00 H new ATOM 0 HE1 TYR A 66 12.612 -1.930 -5.903 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.469 -0.971 -6.209 1.00 0.00 H new ATOM 0 HH TYR A 66 9.788 -1.206 -7.965 1.00 0.00 H new ATOM 944 N GLU A 67 10.796 1.785 -2.543 1.00 0.00 N ATOM 945 CA GLU A 67 10.256 2.986 -3.169 1.00 0.00 C ATOM 946 C GLU A 67 9.106 2.638 -4.111 1.00 0.00 C ATOM 947 O GLU A 67 9.275 1.871 -5.059 1.00 0.00 O ATOM 948 CB GLU A 67 11.353 3.724 -3.938 1.00 0.00 C ATOM 949 CG GLU A 67 11.150 5.229 -3.994 1.00 0.00 C ATOM 950 CD GLU A 67 12.426 5.979 -4.324 1.00 0.00 C ATOM 951 OE1 GLU A 67 13.175 5.515 -5.209 1.00 0.00 O ATOM 952 OE2 GLU A 67 12.675 7.030 -3.697 1.00 0.00 O ATOM 0 H GLU A 67 11.796 1.645 -2.690 1.00 0.00 H new ATOM 0 HA GLU A 67 9.874 3.635 -2.381 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.316 3.513 -3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.398 3.334 -4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.392 5.462 -4.742 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.767 5.576 -3.034 1.00 0.00 H new ATOM 959 N PHE A 68 7.936 3.208 -3.842 1.00 0.00 N ATOM 960 CA PHE A 68 6.757 2.959 -4.663 1.00 0.00 C ATOM 961 C PHE A 68 6.847 3.713 -5.986 1.00 0.00 C ATOM 962 O PHE A 68 7.684 4.601 -6.152 1.00 0.00 O ATOM 963 CB PHE A 68 5.490 3.371 -3.912 1.00 0.00 C ATOM 964 CG PHE A 68 5.236 2.560 -2.674 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.451 1.191 -2.670 1.00 0.00 C ATOM 966 CD2 PHE A 68 4.782 3.166 -1.514 1.00 0.00 C ATOM 967 CE1 PHE A 68 5.219 0.441 -1.532 1.00 0.00 C ATOM 968 CE2 PHE A 68 4.548 2.422 -0.373 1.00 0.00 C ATOM 969 CZ PHE A 68 4.766 1.058 -0.382 1.00 0.00 C ATOM 0 H PHE A 68 7.779 3.846 -3.062 1.00 0.00 H new ATOM 0 HA PHE A 68 6.712 1.891 -4.876 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.566 4.423 -3.638 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.634 3.276 -4.580 1.00 0.00 H new ATOM 0 HD1 PHE A 68 5.804 0.704 -3.567 1.00 0.00 H new ATOM 0 HD2 PHE A 68 4.609 4.232 -1.501 1.00 0.00 H new ATOM 0 HE1 PHE A 68 5.392 -0.625 -1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.195 2.907 0.525 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.583 0.475 0.508 1.00 0.00 H new ATOM 979 N ILE A 69 5.978 3.354 -6.925 1.00 0.00 N ATOM 980 CA ILE A 69 5.958 3.997 -8.233 1.00 0.00 C ATOM 981 C ILE A 69 5.321 5.380 -8.156 1.00 0.00 C ATOM 982 O ILE A 69 4.226 5.541 -7.617 1.00 0.00 O ATOM 983 CB ILE A 69 5.193 3.148 -9.266 1.00 0.00 C ATOM 984 CG1 ILE A 69 5.820 1.758 -9.382 1.00 0.00 C ATOM 985 CG2 ILE A 69 5.180 3.845 -10.619 1.00 0.00 C ATOM 986 CD1 ILE A 69 7.156 1.755 -10.092 1.00 0.00 C ATOM 0 H ILE A 69 5.279 2.621 -6.804 1.00 0.00 H new ATOM 0 HA ILE A 69 6.996 4.095 -8.552 1.00 0.00 H new ATOM 0 HB ILE A 69 4.163 3.033 -8.929 1.00 0.00 H new ATOM 0 HG12 ILE A 69 5.948 1.341 -8.383 1.00 0.00 H new ATOM 0 HG13 ILE A 69 5.133 1.102 -9.916 1.00 0.00 H new ATOM 0 HG21 ILE A 69 4.636 3.233 -11.338 1.00 0.00 H new ATOM 0 HG22 ILE A 69 4.691 4.815 -10.524 1.00 0.00 H new ATOM 0 HG23 ILE A 69 6.204 3.987 -10.965 1.00 0.00 H new ATOM 0 HD11 ILE A 69 7.541 0.736 -10.138 1.00 0.00 H new ATOM 0 HD12 ILE A 69 7.031 2.141 -11.104 1.00 0.00 H new ATOM 0 HD13 ILE A 69 7.859 2.385 -9.547 1.00 0.00 H new