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 35 CYS SG : rot 123:sc= -1.4 USER MOD Set 1.2: A 37 CYS SG : rot 137:sc= 0.237 USER MOD Set 1.3: A 61 CYS SG : rot 121:sc= 1.02 USER MOD Set 1.4: A 64 CYS SG : rot -78:sc= -2.35! USER MOD Set 2.1: A 18 CYS SG : rot 143:sc= 1.36 USER MOD Set 2.2: A 21 CYS SG : rot -68:sc= -0.207 USER MOD Set 2.3: A 45 HIS : no HE2:sc= -4.49 X(o=-4.1,f=-4.4!) USER MOD Set 2.4: A 48 CYS SG : rot -160:sc= -0.752 USER MOD Single : A 22 HIS : no HD1:sc= -0.597 K(o=-0.6,f=0) USER MOD Single : A 23 CYS SG : rot 56:sc= 0.0124 USER MOD Single : A 29 SER OG : rot 170:sc= -0.0677 USER MOD Single : A 33 THR OG1 : rot 47:sc= 0.132 USER MOD Single : A 36 HIS : no HD1:sc= -0.0598 X(o=-0.06,f=-0.0021) USER MOD Single : A 42 HIS : no HD1:sc= -6.86! C(o=-6.9!,f=-10!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= -0.446 K(o=-0.45,f=-1.4) USER MOD Single : A 51 GLN : amide:sc= -2.57 K(o=-2.6,f=-7.1!) 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 174:sc= 0.572 USER MOD Single : A 58 THR OG1 : rot -99:sc= 0.0931 USER MOD Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 179:sc= 0.995 (180deg=0.995) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -9.830 -9.096 -6.920 1.00 0.00 N ATOM 178 CA ASP A 16 -8.695 -8.220 -6.657 1.00 0.00 C ATOM 179 C ASP A 16 -9.070 -6.759 -6.889 1.00 0.00 C ATOM 180 O ASP A 16 -9.209 -6.318 -8.030 1.00 0.00 O ATOM 181 CB ASP A 16 -7.511 -8.602 -7.547 1.00 0.00 C ATOM 182 CG ASP A 16 -7.307 -10.102 -7.625 1.00 0.00 C ATOM 183 OD1 ASP A 16 -8.158 -10.785 -8.232 1.00 0.00 O ATOM 184 OD2 ASP A 16 -6.297 -10.594 -7.079 1.00 0.00 O ATOM 0 HA ASP A 16 -8.409 -8.342 -5.612 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.672 -8.207 -8.550 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.605 -8.134 -7.162 1.00 0.00 H new ATOM 189 N ILE A 17 -9.233 -6.015 -5.800 1.00 0.00 N ATOM 190 CA ILE A 17 -9.592 -4.605 -5.886 1.00 0.00 C ATOM 191 C ILE A 17 -8.743 -3.763 -4.940 1.00 0.00 C ATOM 192 O ILE A 17 -8.122 -4.286 -4.014 1.00 0.00 O ATOM 193 CB ILE A 17 -11.080 -4.383 -5.558 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.453 -5.107 -4.263 1.00 0.00 C ATOM 195 CG2 ILE A 17 -11.954 -4.860 -6.708 1.00 0.00 C ATOM 196 CD1 ILE A 17 -11.321 -4.243 -3.028 1.00 0.00 C ATOM 0 H ILE A 17 -9.122 -6.365 -4.848 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.404 -4.293 -6.913 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.250 -3.315 -5.418 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.480 -5.464 -4.339 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.818 -5.986 -4.151 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.003 -4.696 -6.460 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.703 -4.303 -7.611 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.783 -5.923 -6.878 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.602 -4.821 -2.148 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -10.289 -3.907 -2.928 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -11.977 -3.377 -3.118 1.00 0.00 H new ATOM 208 N CYS A 18 -8.721 -2.456 -5.178 1.00 0.00 N ATOM 209 CA CYS A 18 -7.950 -1.540 -4.347 1.00 0.00 C ATOM 210 C CYS A 18 -8.002 -1.961 -2.881 1.00 0.00 C ATOM 211 O CYS A 18 -8.917 -2.668 -2.459 1.00 0.00 O ATOM 212 CB CYS A 18 -8.480 -0.112 -4.498 1.00 0.00 C ATOM 213 SG CYS A 18 -7.350 1.170 -3.868 1.00 0.00 S ATOM 0 H CYS A 18 -9.229 -2.007 -5.940 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.913 -1.573 -4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.680 0.081 -5.552 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.432 -0.032 -3.974 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.405 2.214 -4.640 1.00 0.00 H new ATOM 218 N ARG A 19 -7.013 -1.520 -2.109 1.00 0.00 N ATOM 219 CA ARG A 19 -6.945 -1.851 -0.691 1.00 0.00 C ATOM 220 C ARG A 19 -7.110 -0.601 0.168 1.00 0.00 C ATOM 221 O ARG A 19 -7.344 -0.691 1.373 1.00 0.00 O ATOM 222 CB ARG A 19 -5.614 -2.533 -0.368 1.00 0.00 C ATOM 223 CG ARG A 19 -4.488 -1.558 -0.063 1.00 0.00 C ATOM 224 CD ARG A 19 -3.271 -2.272 0.502 1.00 0.00 C ATOM 225 NE ARG A 19 -2.442 -1.384 1.313 1.00 0.00 N ATOM 226 CZ ARG A 19 -1.292 -1.753 1.866 1.00 0.00 C ATOM 227 NH1 ARG A 19 -0.837 -2.986 1.697 1.00 0.00 N ATOM 228 NH2 ARG A 19 -0.595 -0.887 2.590 1.00 0.00 N ATOM 0 H ARG A 19 -6.248 -0.933 -2.442 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.761 -2.537 -0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.752 -3.194 0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.322 -3.159 -1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.209 -1.026 -0.973 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.836 -0.810 0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.596 -3.118 1.108 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.676 -2.676 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.764 -0.428 1.463 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.370 -3.655 1.141 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.046 -3.266 2.123 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.942 0.063 2.722 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.288 -1.171 3.014 1.00 0.00 H new ATOM 242 N ILE A 20 -6.984 0.563 -0.461 1.00 0.00 N ATOM 243 CA ILE A 20 -7.120 1.831 0.245 1.00 0.00 C ATOM 244 C ILE A 20 -8.548 2.358 0.159 1.00 0.00 C ATOM 245 O ILE A 20 -9.107 2.834 1.148 1.00 0.00 O ATOM 246 CB ILE A 20 -6.157 2.894 -0.316 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.711 2.403 -0.224 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.325 4.208 0.432 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.734 3.252 -1.006 1.00 0.00 C ATOM 0 H ILE A 20 -6.788 0.654 -1.458 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.869 1.640 1.288 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.397 3.063 -1.366 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.408 2.385 0.823 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.660 1.377 -0.588 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.638 4.949 0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.350 4.562 0.319 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.108 4.055 1.489 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.729 2.845 -0.895 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.012 3.250 -2.060 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.756 4.274 -0.627 1.00 0.00 H new ATOM 261 N CYS A 21 -9.135 2.269 -1.030 1.00 0.00 N ATOM 262 CA CYS A 21 -10.499 2.735 -1.246 1.00 0.00 C ATOM 263 C CYS A 21 -11.452 1.559 -1.439 1.00 0.00 C ATOM 264 O CYS A 21 -12.660 1.684 -1.234 1.00 0.00 O ATOM 265 CB CYS A 21 -10.558 3.658 -2.465 1.00 0.00 C ATOM 266 SG CYS A 21 -10.441 2.788 -4.062 1.00 0.00 S ATOM 0 H CYS A 21 -8.687 1.878 -1.859 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.810 3.291 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.491 4.220 -2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.747 4.383 -2.398 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.252 2.278 -4.192 1.00 0.00 H new ATOM 271 N HIS A 22 -10.900 0.416 -1.835 1.00 0.00 N ATOM 272 CA HIS A 22 -11.700 -0.784 -2.055 1.00 0.00 C ATOM 273 C HIS A 22 -12.705 -0.567 -3.183 1.00 0.00 C ATOM 274 O HIS A 22 -13.908 -0.761 -3.001 1.00 0.00 O ATOM 275 CB HIS A 22 -12.433 -1.176 -0.772 1.00 0.00 C ATOM 276 CG HIS A 22 -11.561 -1.873 0.227 1.00 0.00 C ATOM 277 ND1 HIS A 22 -12.051 -2.751 1.171 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.223 -1.820 0.424 1.00 0.00 C ATOM 279 CE1 HIS A 22 -11.053 -3.206 1.906 1.00 0.00 C ATOM 280 NE2 HIS A 22 -9.932 -2.656 1.473 1.00 0.00 N ATOM 0 H HIS A 22 -9.902 0.296 -2.010 1.00 0.00 H new ATOM 0 HA HIS A 22 -11.027 -1.592 -2.341 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.851 -0.280 -0.314 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -13.271 -1.825 -1.026 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.516 -1.230 -0.140 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.138 -3.908 2.722 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.002 -2.825 1.856 1.00 0.00 H new ATOM 288 N CYS A 23 -12.205 -0.165 -4.345 1.00 0.00 N ATOM 289 CA CYS A 23 -13.059 0.079 -5.502 1.00 0.00 C ATOM 290 C CYS A 23 -12.456 -0.534 -6.762 1.00 0.00 C ATOM 291 O CYS A 23 -11.247 -0.747 -6.842 1.00 0.00 O ATOM 292 CB CYS A 23 -13.267 1.581 -5.700 1.00 0.00 C ATOM 293 SG CYS A 23 -14.273 2.363 -4.418 1.00 0.00 S ATOM 0 H CYS A 23 -11.212 -0.001 -4.512 1.00 0.00 H new ATOM 0 HA CYS A 23 -14.024 -0.393 -5.317 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.294 2.070 -5.732 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.739 1.747 -6.668 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.749 2.129 -3.252 1.00 0.00 H new ATOM 299 N GLU A 24 -13.308 -0.817 -7.742 1.00 0.00 N ATOM 300 CA GLU A 24 -12.859 -1.409 -8.997 1.00 0.00 C ATOM 301 C GLU A 24 -11.675 -0.635 -9.570 1.00 0.00 C ATOM 302 O GLU A 24 -11.579 0.581 -9.411 1.00 0.00 O ATOM 303 CB GLU A 24 -14.004 -1.436 -10.012 1.00 0.00 C ATOM 304 CG GLU A 24 -14.824 -2.714 -9.969 1.00 0.00 C ATOM 305 CD GLU A 24 -15.718 -2.874 -11.184 1.00 0.00 C ATOM 306 OE1 GLU A 24 -16.318 -1.868 -11.616 1.00 0.00 O ATOM 307 OE2 GLU A 24 -15.817 -4.007 -11.702 1.00 0.00 O ATOM 0 H GLU A 24 -14.312 -0.646 -7.691 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.539 -2.431 -8.794 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.661 -0.586 -9.829 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.593 -1.311 -11.014 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -14.153 -3.570 -9.901 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -15.437 -2.718 -9.068 1.00 0.00 H new ATOM 314 N GLY A 25 -10.775 -1.351 -10.237 1.00 0.00 N ATOM 315 CA GLY A 25 -9.609 -0.716 -10.823 1.00 0.00 C ATOM 316 C GLY A 25 -9.964 0.191 -11.984 1.00 0.00 C ATOM 317 O GLY A 25 -10.653 -0.224 -12.916 1.00 0.00 O ATOM 0 H GLY A 25 -10.832 -2.359 -10.382 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.092 -0.136 -10.058 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.915 -1.484 -11.165 1.00 0.00 H new ATOM 321 N ASP A 26 -9.496 1.433 -11.928 1.00 0.00 N ATOM 322 CA ASP A 26 -9.769 2.402 -12.983 1.00 0.00 C ATOM 323 C ASP A 26 -8.718 2.316 -14.085 1.00 0.00 C ATOM 324 O ASP A 26 -7.628 1.783 -13.876 1.00 0.00 O ATOM 325 CB ASP A 26 -9.808 3.818 -12.406 1.00 0.00 C ATOM 326 CG ASP A 26 -10.778 3.946 -11.249 1.00 0.00 C ATOM 327 OD1 ASP A 26 -11.966 4.239 -11.499 1.00 0.00 O ATOM 328 OD2 ASP A 26 -10.350 3.751 -10.092 1.00 0.00 O ATOM 0 H ASP A 26 -8.925 1.793 -11.163 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.742 2.168 -13.415 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.809 4.098 -12.071 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.090 4.519 -13.191 1.00 0.00 H new ATOM 333 N ASP A 27 -9.052 2.844 -15.257 1.00 0.00 N ATOM 334 CA ASP A 27 -8.137 2.828 -16.392 1.00 0.00 C ATOM 335 C ASP A 27 -6.840 3.557 -16.056 1.00 0.00 C ATOM 336 O ASP A 27 -5.748 3.051 -16.310 1.00 0.00 O ATOM 337 CB ASP A 27 -8.795 3.469 -17.614 1.00 0.00 C ATOM 338 CG ASP A 27 -9.661 4.659 -17.248 1.00 0.00 C ATOM 339 OD1 ASP A 27 -9.116 5.778 -17.142 1.00 0.00 O ATOM 340 OD2 ASP A 27 -10.882 4.472 -17.068 1.00 0.00 O ATOM 0 H ASP A 27 -9.950 3.289 -15.446 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.899 1.789 -16.620 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.022 3.787 -18.314 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.404 2.725 -18.128 1.00 0.00 H new ATOM 345 N GLU A 28 -6.970 4.750 -15.483 1.00 0.00 N ATOM 346 CA GLU A 28 -5.808 5.550 -15.114 1.00 0.00 C ATOM 347 C GLU A 28 -5.311 5.176 -13.720 1.00 0.00 C ATOM 348 O GLU A 28 -4.135 5.351 -13.401 1.00 0.00 O ATOM 349 CB GLU A 28 -6.150 7.040 -15.163 1.00 0.00 C ATOM 350 CG GLU A 28 -6.552 7.527 -16.545 1.00 0.00 C ATOM 351 CD GLU A 28 -7.500 8.709 -16.494 1.00 0.00 C ATOM 352 OE1 GLU A 28 -8.692 8.500 -16.182 1.00 0.00 O ATOM 353 OE2 GLU A 28 -7.052 9.842 -16.766 1.00 0.00 O ATOM 0 H GLU A 28 -7.867 5.183 -15.265 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.014 5.344 -15.832 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.963 7.241 -14.466 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.288 7.613 -14.821 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.658 7.807 -17.102 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.025 6.710 -17.091 1.00 0.00 H new ATOM 360 N SER A 29 -6.216 4.662 -12.894 1.00 0.00 N ATOM 361 CA SER A 29 -5.873 4.268 -11.532 1.00 0.00 C ATOM 362 C SER A 29 -6.130 2.780 -11.316 1.00 0.00 C ATOM 363 O SER A 29 -6.824 2.373 -10.384 1.00 0.00 O ATOM 364 CB SER A 29 -6.677 5.089 -10.523 1.00 0.00 C ATOM 365 OG SER A 29 -6.080 6.355 -10.304 1.00 0.00 O ATOM 0 H SER A 29 -7.193 4.508 -13.144 1.00 0.00 H new ATOM 0 HA SER A 29 -4.811 4.461 -11.381 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.696 5.222 -10.887 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.744 4.547 -9.580 1.00 0.00 H new ATOM 0 HG SER A 29 -6.691 6.919 -9.785 1.00 0.00 H new ATOM 371 N PRO A 30 -5.559 1.947 -12.198 1.00 0.00 N ATOM 372 CA PRO A 30 -5.711 0.491 -12.125 1.00 0.00 C ATOM 373 C PRO A 30 -4.976 -0.110 -10.933 1.00 0.00 C ATOM 374 O PRO A 30 -4.235 0.583 -10.233 1.00 0.00 O ATOM 375 CB PRO A 30 -5.091 0.003 -13.437 1.00 0.00 C ATOM 376 CG PRO A 30 -4.123 1.069 -13.818 1.00 0.00 C ATOM 377 CD PRO A 30 -4.719 2.362 -13.334 1.00 0.00 C ATOM 0 HA PRO A 30 -6.752 0.197 -11.994 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.591 -0.957 -13.306 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.851 -0.135 -14.206 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.149 0.893 -13.361 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.970 1.090 -14.897 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -3.949 3.069 -13.027 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.307 2.849 -14.112 1.00 0.00 H new ATOM 385 N LEU A 31 -5.183 -1.403 -10.706 1.00 0.00 N ATOM 386 CA LEU A 31 -4.539 -2.098 -9.597 1.00 0.00 C ATOM 387 C LEU A 31 -3.124 -2.528 -9.972 1.00 0.00 C ATOM 388 O LEU A 31 -2.936 -3.452 -10.764 1.00 0.00 O ATOM 389 CB LEU A 31 -5.364 -3.319 -9.186 1.00 0.00 C ATOM 390 CG LEU A 31 -6.828 -3.052 -8.835 1.00 0.00 C ATOM 391 CD1 LEU A 31 -7.594 -4.360 -8.710 1.00 0.00 C ATOM 392 CD2 LEU A 31 -6.929 -2.247 -7.547 1.00 0.00 C ATOM 0 H LEU A 31 -5.792 -1.991 -11.275 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.478 -1.409 -8.755 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.333 -4.044 -9.999 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.884 -3.784 -8.325 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.275 -2.469 -9.640 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.634 -4.150 -8.460 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.550 -4.899 -9.656 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.148 -4.969 -7.924 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.978 -2.066 -7.312 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.466 -2.804 -6.733 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.416 -1.294 -7.673 1.00 0.00 H new ATOM 404 N ILE A 32 -2.134 -1.855 -9.398 1.00 0.00 N ATOM 405 CA ILE A 32 -0.737 -2.170 -9.670 1.00 0.00 C ATOM 406 C ILE A 32 0.019 -2.475 -8.381 1.00 0.00 C ATOM 407 O ILE A 32 -0.293 -1.931 -7.321 1.00 0.00 O ATOM 408 CB ILE A 32 -0.032 -1.015 -10.405 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.257 0.304 -9.662 1.00 0.00 C ATOM 410 CG2 ILE A 32 -0.533 -0.915 -11.838 1.00 0.00 C ATOM 411 CD1 ILE A 32 0.798 1.348 -9.951 1.00 0.00 C ATOM 0 H ILE A 32 -2.273 -1.087 -8.741 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.731 -3.053 -10.309 1.00 0.00 H new ATOM 0 HB ILE A 32 1.039 -1.218 -10.429 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.235 0.702 -9.933 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.279 0.109 -8.590 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.025 -0.094 -12.344 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.326 -1.848 -12.362 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.607 -0.731 -11.836 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.575 2.256 -9.391 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.776 0.969 -9.653 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.805 1.572 -11.018 1.00 0.00 H new ATOM 423 N THR A 33 1.017 -3.347 -8.479 1.00 0.00 N ATOM 424 CA THR A 33 1.819 -3.724 -7.322 1.00 0.00 C ATOM 425 C THR A 33 2.836 -2.641 -6.981 1.00 0.00 C ATOM 426 O THR A 33 3.784 -2.389 -7.726 1.00 0.00 O ATOM 427 CB THR A 33 2.561 -5.053 -7.561 1.00 0.00 C ATOM 428 OG1 THR A 33 3.164 -5.049 -8.860 1.00 0.00 O ATOM 429 CG2 THR A 33 1.610 -6.234 -7.441 1.00 0.00 C ATOM 0 H THR A 33 1.289 -3.806 -9.348 1.00 0.00 H new ATOM 0 HA THR A 33 1.130 -3.847 -6.487 1.00 0.00 H new ATOM 0 HB THR A 33 3.336 -5.153 -6.801 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.631 -4.199 -9.001 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.157 -7.161 -7.614 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.175 -6.251 -6.442 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.816 -6.138 -8.181 1.00 0.00 H new ATOM 437 N PRO A 34 2.638 -1.984 -5.829 1.00 0.00 N ATOM 438 CA PRO A 34 3.529 -0.917 -5.363 1.00 0.00 C ATOM 439 C PRO A 34 4.895 -1.447 -4.940 1.00 0.00 C ATOM 440 O PRO A 34 5.923 -0.821 -5.201 1.00 0.00 O ATOM 441 CB PRO A 34 2.785 -0.334 -4.159 1.00 0.00 C ATOM 442 CG PRO A 34 1.923 -1.447 -3.671 1.00 0.00 C ATOM 443 CD PRO A 34 1.529 -2.231 -4.892 1.00 0.00 C ATOM 0 HA PRO A 34 3.737 -0.188 -6.146 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.479 -0.003 -3.387 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.189 0.533 -4.444 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.461 -2.075 -2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.044 -1.062 -3.154 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.420 -3.292 -4.670 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.577 -1.890 -5.298 1.00 0.00 H new ATOM 451 N CYS A 35 4.899 -2.603 -4.285 1.00 0.00 N ATOM 452 CA CYS A 35 6.139 -3.217 -3.825 1.00 0.00 C ATOM 453 C CYS A 35 6.046 -4.739 -3.885 1.00 0.00 C ATOM 454 O CYS A 35 5.057 -5.294 -4.364 1.00 0.00 O ATOM 455 CB CYS A 35 6.455 -2.770 -2.396 1.00 0.00 C ATOM 456 SG CYS A 35 5.155 -3.174 -1.186 1.00 0.00 S ATOM 0 H CYS A 35 4.057 -3.134 -4.061 1.00 0.00 H new ATOM 0 HA CYS A 35 6.943 -2.893 -4.486 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.388 -3.235 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.618 -1.692 -2.392 1.00 0.00 H new ATOM 0 HG CYS A 35 5.659 -3.904 -0.235 1.00 0.00 H new ATOM 461 N HIS A 36 7.084 -5.409 -3.393 1.00 0.00 N ATOM 462 CA HIS A 36 7.120 -6.867 -3.390 1.00 0.00 C ATOM 463 C HIS A 36 6.022 -7.436 -2.496 1.00 0.00 C ATOM 464 O HIS A 36 5.339 -8.391 -2.865 1.00 0.00 O ATOM 465 CB HIS A 36 8.487 -7.364 -2.916 1.00 0.00 C ATOM 466 CG HIS A 36 9.594 -7.086 -3.886 1.00 0.00 C ATOM 467 ND1 HIS A 36 10.383 -8.076 -4.432 1.00 0.00 N ATOM 468 CD2 HIS A 36 10.040 -5.920 -4.409 1.00 0.00 C ATOM 469 CE1 HIS A 36 11.268 -7.531 -5.247 1.00 0.00 C ATOM 470 NE2 HIS A 36 11.081 -6.224 -5.252 1.00 0.00 N ATOM 0 H HIS A 36 7.910 -4.966 -2.992 1.00 0.00 H new ATOM 0 HA HIS A 36 6.950 -7.212 -4.410 1.00 0.00 H new ATOM 0 HB2 HIS A 36 8.725 -6.894 -1.962 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.432 -8.438 -2.738 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.650 -4.934 -4.202 1.00 0.00 H new ATOM 0 HE1 HIS A 36 12.017 -8.064 -5.813 1.00 0.00 H new ATOM 0 HE2 HIS A 36 11.622 -5.550 -5.794 1.00 0.00 H new ATOM 478 N CYS A 37 5.858 -6.842 -1.318 1.00 0.00 N ATOM 479 CA CYS A 37 4.844 -7.289 -0.370 1.00 0.00 C ATOM 480 C CYS A 37 3.617 -7.827 -1.100 1.00 0.00 C ATOM 481 O CYS A 37 2.824 -7.064 -1.652 1.00 0.00 O ATOM 482 CB CYS A 37 4.438 -6.140 0.554 1.00 0.00 C ATOM 483 SG CYS A 37 5.752 -5.605 1.697 1.00 0.00 S ATOM 0 H CYS A 37 6.415 -6.050 -0.997 1.00 0.00 H new ATOM 0 HA CYS A 37 5.271 -8.094 0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.132 -5.289 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.568 -6.445 1.135 1.00 0.00 H new ATOM 0 HG CYS A 37 5.782 -4.306 1.747 1.00 0.00 H new ATOM 520 N LEU A 41 -4.449 -7.876 -0.281 1.00 0.00 N ATOM 521 CA LEU A 41 -4.866 -6.710 -1.053 1.00 0.00 C ATOM 522 C LEU A 41 -3.683 -5.786 -1.324 1.00 0.00 C ATOM 523 O LEU A 41 -3.751 -4.583 -1.069 1.00 0.00 O ATOM 524 CB LEU A 41 -5.964 -5.948 -0.310 1.00 0.00 C ATOM 525 CG LEU A 41 -7.274 -6.705 -0.088 1.00 0.00 C ATOM 526 CD1 LEU A 41 -7.932 -7.034 -1.419 1.00 0.00 C ATOM 527 CD2 LEU A 41 -7.027 -7.973 0.716 1.00 0.00 C ATOM 0 HA LEU A 41 -5.258 -7.058 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.574 -5.644 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.184 -5.036 -0.864 1.00 0.00 H new ATOM 0 HG LEU A 41 -7.950 -6.065 0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.863 -7.573 -1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.144 -6.111 -1.958 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.261 -7.655 -2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.970 -8.499 0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.333 -8.617 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.600 -7.712 1.685 1.00 0.00 H new ATOM 539 N HIS A 42 -2.600 -6.355 -1.844 1.00 0.00 N ATOM 540 CA HIS A 42 -1.403 -5.581 -2.153 1.00 0.00 C ATOM 541 C HIS A 42 -1.516 -4.931 -3.529 1.00 0.00 C ATOM 542 O HIS A 42 -0.550 -4.897 -4.292 1.00 0.00 O ATOM 543 CB HIS A 42 -0.164 -6.475 -2.099 1.00 0.00 C ATOM 544 CG HIS A 42 -0.348 -7.796 -2.778 1.00 0.00 C ATOM 545 ND1 HIS A 42 -1.043 -8.844 -2.211 1.00 0.00 N ATOM 546 CD2 HIS A 42 0.074 -8.237 -3.986 1.00 0.00 C ATOM 547 CE1 HIS A 42 -1.038 -9.873 -3.040 1.00 0.00 C ATOM 548 NE2 HIS A 42 -0.367 -9.530 -4.125 1.00 0.00 N ATOM 0 H HIS A 42 -2.527 -7.349 -2.060 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.307 -4.794 -1.405 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.672 -5.951 -2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.105 -6.646 -1.057 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.651 -7.676 -4.707 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.503 -10.831 -2.861 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.203 -10.128 -4.935 1.00 0.00 H new ATOM 556 N PHE A 43 -2.702 -4.419 -3.841 1.00 0.00 N ATOM 557 CA PHE A 43 -2.942 -3.772 -5.126 1.00 0.00 C ATOM 558 C PHE A 43 -3.672 -2.445 -4.939 1.00 0.00 C ATOM 559 O PHE A 43 -4.902 -2.393 -4.958 1.00 0.00 O ATOM 560 CB PHE A 43 -3.756 -4.691 -6.039 1.00 0.00 C ATOM 561 CG PHE A 43 -3.499 -6.152 -5.802 1.00 0.00 C ATOM 562 CD1 PHE A 43 -2.252 -6.700 -6.058 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.504 -6.977 -5.323 1.00 0.00 C ATOM 564 CE1 PHE A 43 -2.014 -8.044 -5.842 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.271 -8.322 -5.104 1.00 0.00 C ATOM 566 CZ PHE A 43 -3.024 -8.856 -5.363 1.00 0.00 C ATOM 0 H PHE A 43 -3.512 -4.440 -3.222 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.976 -3.573 -5.590 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.817 -4.488 -5.892 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.527 -4.454 -7.078 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.458 -6.070 -6.430 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.481 -6.564 -5.118 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.039 -8.460 -6.048 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.063 -8.954 -4.731 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.839 -9.906 -5.191 1.00 0.00 H new ATOM 576 N VAL A 44 -2.906 -1.375 -4.758 1.00 0.00 N ATOM 577 CA VAL A 44 -3.478 -0.047 -4.568 1.00 0.00 C ATOM 578 C VAL A 44 -3.564 0.708 -5.889 1.00 0.00 C ATOM 579 O VAL A 44 -2.892 0.360 -6.861 1.00 0.00 O ATOM 580 CB VAL A 44 -2.652 0.782 -3.567 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.290 -0.055 -2.350 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.402 1.333 -4.237 1.00 0.00 C ATOM 0 H VAL A 44 -1.887 -1.401 -4.739 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.482 -0.189 -4.168 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.258 1.623 -3.231 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.707 0.548 -1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.201 -0.396 -1.859 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.702 -0.918 -2.664 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.830 1.916 -3.516 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.791 0.508 -4.602 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.688 1.970 -5.073 1.00 0.00 H new ATOM 592 N HIS A 45 -4.395 1.745 -5.919 1.00 0.00 N ATOM 593 CA HIS A 45 -4.568 2.552 -7.122 1.00 0.00 C ATOM 594 C HIS A 45 -3.437 3.567 -7.262 1.00 0.00 C ATOM 595 O HIS A 45 -3.108 4.277 -6.313 1.00 0.00 O ATOM 596 CB HIS A 45 -5.915 3.274 -7.088 1.00 0.00 C ATOM 597 CG HIS A 45 -7.083 2.376 -7.361 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.385 2.728 -7.077 1.00 0.00 N ATOM 599 CD2 HIS A 45 -7.138 1.135 -7.899 1.00 0.00 C ATOM 600 CE1 HIS A 45 -9.191 1.741 -7.426 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.460 0.763 -7.928 1.00 0.00 N ATOM 0 H HIS A 45 -4.959 2.046 -5.124 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.543 1.885 -7.984 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -6.045 3.738 -6.110 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -5.906 4.078 -7.824 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -8.680 3.612 -6.662 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.299 0.547 -8.241 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.266 1.735 -7.319 1.00 0.00 H new ATOM 609 N GLN A 46 -2.848 3.627 -8.452 1.00 0.00 N ATOM 610 CA GLN A 46 -1.753 4.554 -8.715 1.00 0.00 C ATOM 611 C GLN A 46 -2.012 5.904 -8.055 1.00 0.00 C ATOM 612 O GLN A 46 -1.097 6.531 -7.521 1.00 0.00 O ATOM 613 CB GLN A 46 -1.564 4.738 -10.222 1.00 0.00 C ATOM 614 CG GLN A 46 -0.582 5.842 -10.582 1.00 0.00 C ATOM 615 CD GLN A 46 -0.911 6.508 -11.903 1.00 0.00 C ATOM 616 OE1 GLN A 46 -1.225 7.697 -11.950 1.00 0.00 O ATOM 617 NE2 GLN A 46 -0.841 5.742 -12.986 1.00 0.00 N ATOM 0 H GLN A 46 -3.110 3.046 -9.248 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.843 4.131 -8.290 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.217 3.799 -10.653 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.530 4.960 -10.676 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.580 6.593 -9.792 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.424 5.426 -10.630 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -0.576 4.761 -12.900 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -1.052 6.135 -13.903 1.00 0.00 H new ATOM 626 N ALA A 47 -3.265 6.346 -8.095 1.00 0.00 N ATOM 627 CA ALA A 47 -3.644 7.621 -7.499 1.00 0.00 C ATOM 628 C ALA A 47 -3.746 7.510 -5.982 1.00 0.00 C ATOM 629 O ALA A 47 -3.072 8.234 -5.249 1.00 0.00 O ATOM 630 CB ALA A 47 -4.963 8.105 -8.084 1.00 0.00 C ATOM 0 H ALA A 47 -4.034 5.840 -8.534 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.866 8.348 -7.732 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.234 9.058 -7.630 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.858 8.233 -9.161 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.743 7.371 -7.880 1.00 0.00 H new ATOM 636 N CYS A 48 -4.592 6.598 -5.515 1.00 0.00 N ATOM 637 CA CYS A 48 -4.783 6.391 -4.085 1.00 0.00 C ATOM 638 C CYS A 48 -3.443 6.370 -3.355 1.00 0.00 C ATOM 639 O CYS A 48 -3.296 6.965 -2.287 1.00 0.00 O ATOM 640 CB CYS A 48 -5.534 5.082 -3.833 1.00 0.00 C ATOM 641 SG CYS A 48 -7.314 5.162 -4.211 1.00 0.00 S ATOM 0 H CYS A 48 -5.157 5.990 -6.108 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.375 7.221 -3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.081 4.294 -4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.408 4.798 -2.788 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.932 4.199 -3.595 1.00 0.00 H new ATOM 646 N LEU A 49 -2.469 5.680 -3.938 1.00 0.00 N ATOM 647 CA LEU A 49 -1.140 5.581 -3.344 1.00 0.00 C ATOM 648 C LEU A 49 -0.673 6.937 -2.826 1.00 0.00 C ATOM 649 O LEU A 49 -0.072 7.029 -1.756 1.00 0.00 O ATOM 650 CB LEU A 49 -0.141 5.042 -4.369 1.00 0.00 C ATOM 651 CG LEU A 49 1.245 4.684 -3.831 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.148 3.560 -2.812 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.175 4.294 -4.971 1.00 0.00 C ATOM 0 H LEU A 49 -2.574 5.181 -4.821 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.195 4.891 -2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.570 4.153 -4.832 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.022 5.786 -5.157 1.00 0.00 H new ATOM 0 HG LEU A 49 1.659 5.562 -3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.144 3.319 -2.440 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.517 3.876 -1.981 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.713 2.678 -3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.157 4.042 -4.570 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.765 3.431 -5.496 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.270 5.129 -5.665 1.00 0.00 H new ATOM 665 N GLN A 50 -0.955 7.987 -3.591 1.00 0.00 N ATOM 666 CA GLN A 50 -0.564 9.338 -3.208 1.00 0.00 C ATOM 667 C GLN A 50 -1.065 9.673 -1.807 1.00 0.00 C ATOM 668 O GLN A 50 -0.340 10.259 -1.003 1.00 0.00 O ATOM 669 CB GLN A 50 -1.109 10.354 -4.213 1.00 0.00 C ATOM 670 CG GLN A 50 -0.658 10.097 -5.642 1.00 0.00 C ATOM 671 CD GLN A 50 -1.491 10.851 -6.661 1.00 0.00 C ATOM 672 OE1 GLN A 50 -2.658 10.529 -6.886 1.00 0.00 O ATOM 673 NE2 GLN A 50 -0.894 11.861 -7.283 1.00 0.00 N ATOM 0 H GLN A 50 -1.453 7.928 -4.479 1.00 0.00 H new ATOM 0 HA GLN A 50 0.525 9.387 -3.207 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.198 10.341 -4.176 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.792 11.353 -3.915 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.388 10.387 -5.747 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.715 9.029 -5.851 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.075 12.093 -7.065 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.405 12.405 -7.979 1.00 0.00 H new ATOM 682 N GLN A 51 -2.308 9.297 -1.523 1.00 0.00 N ATOM 683 CA GLN A 51 -2.905 9.559 -0.218 1.00 0.00 C ATOM 684 C GLN A 51 -2.138 8.838 0.886 1.00 0.00 C ATOM 685 O GLN A 51 -1.869 9.410 1.942 1.00 0.00 O ATOM 686 CB GLN A 51 -4.370 9.121 -0.208 1.00 0.00 C ATOM 687 CG GLN A 51 -4.928 8.896 1.188 1.00 0.00 C ATOM 688 CD GLN A 51 -4.855 10.139 2.053 1.00 0.00 C ATOM 689 OE1 GLN A 51 -3.840 10.837 2.072 1.00 0.00 O ATOM 690 NE2 GLN A 51 -5.932 10.422 2.776 1.00 0.00 N ATOM 0 H GLN A 51 -2.921 8.811 -2.178 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.852 10.631 -0.030 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.970 9.878 -0.713 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.469 8.200 -0.783 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.966 8.571 1.112 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.376 8.089 1.670 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.751 9.816 2.730 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.940 11.245 3.378 1.00 0.00 H new ATOM 699 N TRP A 52 -1.791 7.582 0.634 1.00 0.00 N ATOM 700 CA TRP A 52 -1.055 6.783 1.608 1.00 0.00 C ATOM 701 C TRP A 52 0.358 7.322 1.798 1.00 0.00 C ATOM 702 O TRP A 52 0.895 7.305 2.906 1.00 0.00 O ATOM 703 CB TRP A 52 -1.002 5.321 1.163 1.00 0.00 C ATOM 704 CG TRP A 52 -0.194 4.450 2.078 1.00 0.00 C ATOM 705 CD1 TRP A 52 -0.673 3.580 3.015 1.00 0.00 C ATOM 706 CD2 TRP A 52 1.233 4.368 2.143 1.00 0.00 C ATOM 707 NE1 TRP A 52 0.371 2.962 3.660 1.00 0.00 N ATOM 708 CE2 TRP A 52 1.551 3.427 3.143 1.00 0.00 C ATOM 709 CE3 TRP A 52 2.274 4.995 1.454 1.00 0.00 C ATOM 710 CZ2 TRP A 52 2.865 3.102 3.468 1.00 0.00 C ATOM 711 CZ3 TRP A 52 3.578 4.672 1.778 1.00 0.00 C ATOM 712 CH2 TRP A 52 3.865 3.732 2.777 1.00 0.00 C ATOM 0 H TRP A 52 -2.007 7.094 -0.235 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.578 6.846 2.562 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.018 4.930 1.104 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.581 5.269 0.159 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.719 3.404 3.219 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.282 2.269 4.403 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.063 5.720 0.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.088 2.378 4.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.390 5.152 1.252 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.895 3.500 3.006 1.00 0.00 H new ATOM 723 N ILE A 53 0.956 7.798 0.711 1.00 0.00 N ATOM 724 CA ILE A 53 2.307 8.343 0.759 1.00 0.00 C ATOM 725 C ILE A 53 2.333 9.686 1.482 1.00 0.00 C ATOM 726 O ILE A 53 3.234 9.959 2.275 1.00 0.00 O ATOM 727 CB ILE A 53 2.893 8.523 -0.654 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.048 7.165 -1.341 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.230 9.244 -0.585 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.643 7.254 -2.729 1.00 0.00 C ATOM 0 H ILE A 53 0.526 7.817 -0.214 1.00 0.00 H new ATOM 0 HA ILE A 53 2.917 7.625 1.308 1.00 0.00 H new ATOM 0 HB ILE A 53 2.206 9.131 -1.242 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.679 6.525 -0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.071 6.685 -1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.631 9.364 -1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 53 4.091 10.225 -0.131 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.927 8.661 0.017 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.723 6.254 -3.155 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.001 7.867 -3.361 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.634 7.705 -2.672 1.00 0.00 H new ATOM 742 N LYS A 54 1.337 10.520 1.205 1.00 0.00 N ATOM 743 CA LYS A 54 1.242 11.834 1.830 1.00 0.00 C ATOM 744 C LYS A 54 0.961 11.706 3.324 1.00 0.00 C ATOM 745 O LYS A 54 1.502 12.459 4.133 1.00 0.00 O ATOM 746 CB LYS A 54 0.142 12.662 1.162 1.00 0.00 C ATOM 747 CG LYS A 54 -0.547 13.632 2.105 1.00 0.00 C ATOM 748 CD LYS A 54 -1.113 14.829 1.359 1.00 0.00 C ATOM 749 CE LYS A 54 -1.454 15.967 2.309 1.00 0.00 C ATOM 750 NZ LYS A 54 -1.508 17.278 1.606 1.00 0.00 N ATOM 0 H LYS A 54 0.583 10.309 0.551 1.00 0.00 H new ATOM 0 HA LYS A 54 2.198 12.341 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.573 13.221 0.331 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.603 11.988 0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.350 13.118 2.633 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.162 13.974 2.859 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.389 15.174 0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.007 14.529 0.813 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.415 15.769 2.783 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.710 16.012 3.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.743 18.028 2.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.583 17.479 1.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.236 17.244 0.864 1.00 0.00 H new ATOM 764 N SER A 55 0.112 10.748 3.682 1.00 0.00 N ATOM 765 CA SER A 55 -0.242 10.523 5.078 1.00 0.00 C ATOM 766 C SER A 55 0.854 9.745 5.799 1.00 0.00 C ATOM 767 O SER A 55 1.325 10.154 6.860 1.00 0.00 O ATOM 768 CB SER A 55 -1.568 9.766 5.174 1.00 0.00 C ATOM 769 OG SER A 55 -2.122 9.870 6.474 1.00 0.00 O ATOM 0 H SER A 55 -0.343 10.115 3.024 1.00 0.00 H new ATOM 0 HA SER A 55 -0.350 11.494 5.560 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.271 10.164 4.443 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.410 8.717 4.926 1.00 0.00 H new ATOM 0 HG SER A 55 -2.970 9.379 6.509 1.00 0.00 H new ATOM 775 N SER A 56 1.256 8.621 5.214 1.00 0.00 N ATOM 776 CA SER A 56 2.294 7.783 5.801 1.00 0.00 C ATOM 777 C SER A 56 3.601 8.557 5.945 1.00 0.00 C ATOM 778 O SER A 56 4.424 8.252 6.808 1.00 0.00 O ATOM 779 CB SER A 56 2.519 6.536 4.943 1.00 0.00 C ATOM 780 OG SER A 56 3.239 5.548 5.658 1.00 0.00 O ATOM 0 H SER A 56 0.878 8.270 4.334 1.00 0.00 H new ATOM 0 HA SER A 56 1.961 7.478 6.793 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.558 6.131 4.625 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.066 6.806 4.040 1.00 0.00 H new ATOM 0 HG SER A 56 3.281 4.725 5.127 1.00 0.00 H new ATOM 786 N ASP A 57 3.784 9.559 5.093 1.00 0.00 N ATOM 787 CA ASP A 57 4.990 10.379 5.124 1.00 0.00 C ATOM 788 C ASP A 57 6.214 9.560 4.728 1.00 0.00 C ATOM 789 O ASP A 57 7.263 9.642 5.368 1.00 0.00 O ATOM 790 CB ASP A 57 5.190 10.977 6.517 1.00 0.00 C ATOM 791 CG ASP A 57 5.984 12.268 6.485 1.00 0.00 C ATOM 792 OD1 ASP A 57 7.214 12.203 6.283 1.00 0.00 O ATOM 793 OD2 ASP A 57 5.375 13.344 6.662 1.00 0.00 O ATOM 0 H ASP A 57 3.113 9.824 4.372 1.00 0.00 H new ATOM 0 HA ASP A 57 4.868 11.188 4.404 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.217 11.163 6.972 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.704 10.253 7.149 1.00 0.00 H new ATOM 798 N THR A 58 6.074 8.769 3.669 1.00 0.00 N ATOM 799 CA THR A 58 7.167 7.933 3.189 1.00 0.00 C ATOM 800 C THR A 58 6.885 7.412 1.784 1.00 0.00 C ATOM 801 O THR A 58 5.845 6.802 1.536 1.00 0.00 O ATOM 802 CB THR A 58 7.414 6.738 4.128 1.00 0.00 C ATOM 803 OG1 THR A 58 8.610 6.051 3.742 1.00 0.00 O ATOM 804 CG2 THR A 58 6.238 5.774 4.098 1.00 0.00 C ATOM 0 H THR A 58 5.214 8.690 3.127 1.00 0.00 H new ATOM 0 HA THR A 58 8.059 8.560 3.169 1.00 0.00 H new ATOM 0 HB THR A 58 7.525 7.119 5.143 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.377 5.266 3.203 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.436 4.938 4.769 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.335 6.292 4.420 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.100 5.400 3.084 1.00 0.00 H new ATOM 812 N ARG A 59 7.817 7.656 0.869 1.00 0.00 N ATOM 813 CA ARG A 59 7.667 7.211 -0.511 1.00 0.00 C ATOM 814 C ARG A 59 7.908 5.709 -0.627 1.00 0.00 C ATOM 815 O ARG A 59 7.344 5.045 -1.498 1.00 0.00 O ATOM 816 CB ARG A 59 8.638 7.966 -1.421 1.00 0.00 C ATOM 817 CG ARG A 59 8.231 9.406 -1.685 1.00 0.00 C ATOM 818 CD ARG A 59 8.691 9.873 -3.057 1.00 0.00 C ATOM 819 NE ARG A 59 8.340 8.920 -4.106 1.00 0.00 N ATOM 820 CZ ARG A 59 9.182 8.012 -4.587 1.00 0.00 C ATOM 821 NH1 ARG A 59 10.418 7.935 -4.115 1.00 0.00 N ATOM 822 NH2 ARG A 59 8.787 7.179 -5.541 1.00 0.00 N ATOM 0 H ARG A 59 8.684 8.159 1.058 1.00 0.00 H new ATOM 0 HA ARG A 59 6.645 7.423 -0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.630 7.955 -0.969 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.715 7.439 -2.372 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.147 9.498 -1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.658 10.052 -0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.241 10.840 -3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.771 10.019 -3.047 1.00 0.00 H new ATOM 0 HE ARG A 59 7.396 8.953 -4.491 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.724 8.574 -3.381 1.00 0.00 H new ATOM 0 HH12 ARG A 59 11.063 7.237 -4.486 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.836 7.235 -5.906 1.00 0.00 H new ATOM 0 HH22 ARG A 59 9.434 6.482 -5.910 1.00 0.00 H new ATOM 836 N CYS A 60 8.749 5.180 0.254 1.00 0.00 N ATOM 837 CA CYS A 60 9.066 3.756 0.250 1.00 0.00 C ATOM 838 C CYS A 60 8.170 2.997 1.223 1.00 0.00 C ATOM 839 O CYS A 60 7.458 3.599 2.027 1.00 0.00 O ATOM 840 CB CYS A 60 10.535 3.538 0.615 1.00 0.00 C ATOM 841 SG CYS A 60 11.682 4.634 -0.253 1.00 0.00 S ATOM 0 H CYS A 60 9.224 5.716 0.981 1.00 0.00 H new ATOM 0 HA CYS A 60 8.888 3.372 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.656 3.680 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.803 2.504 0.398 1.00 0.00 H new ATOM 0 HG CYS A 60 12.899 4.375 0.124 1.00 0.00 H new ATOM 847 N CYS A 61 8.208 1.671 1.143 1.00 0.00 N ATOM 848 CA CYS A 61 7.398 0.828 2.013 1.00 0.00 C ATOM 849 C CYS A 61 7.776 1.036 3.477 1.00 0.00 C ATOM 850 O CYS A 61 8.779 1.680 3.783 1.00 0.00 O ATOM 851 CB CYS A 61 7.569 -0.645 1.636 1.00 0.00 C ATOM 852 SG CYS A 61 6.282 -1.741 2.314 1.00 0.00 S ATOM 0 H CYS A 61 8.792 1.157 0.483 1.00 0.00 H new ATOM 0 HA CYS A 61 6.354 1.111 1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.570 -0.733 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.543 -0.987 1.985 1.00 0.00 H new ATOM 0 HG CYS A 61 5.672 -2.349 1.340 1.00 0.00 H new ATOM 857 N GLU A 62 6.966 0.486 4.376 1.00 0.00 N ATOM 858 CA GLU A 62 7.215 0.613 5.807 1.00 0.00 C ATOM 859 C GLU A 62 7.994 -0.590 6.332 1.00 0.00 C ATOM 860 O GLU A 62 8.767 -0.475 7.284 1.00 0.00 O ATOM 861 CB GLU A 62 5.894 0.749 6.567 1.00 0.00 C ATOM 862 CG GLU A 62 6.056 0.725 8.078 1.00 0.00 C ATOM 863 CD GLU A 62 7.011 1.790 8.580 1.00 0.00 C ATOM 864 OE1 GLU A 62 8.213 1.713 8.248 1.00 0.00 O ATOM 865 OE2 GLU A 62 6.558 2.701 9.304 1.00 0.00 O ATOM 0 H GLU A 62 6.132 -0.052 4.139 1.00 0.00 H new ATOM 0 HA GLU A 62 7.813 1.510 5.968 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.412 1.682 6.276 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.228 -0.060 6.268 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.082 0.866 8.546 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.418 -0.256 8.385 1.00 0.00 H new ATOM 872 N LEU A 63 7.786 -1.742 5.704 1.00 0.00 N ATOM 873 CA LEU A 63 8.468 -2.967 6.107 1.00 0.00 C ATOM 874 C LEU A 63 9.625 -3.281 5.165 1.00 0.00 C ATOM 875 O LEU A 63 10.781 -3.344 5.584 1.00 0.00 O ATOM 876 CB LEU A 63 7.483 -4.138 6.132 1.00 0.00 C ATOM 877 CG LEU A 63 6.199 -3.918 6.932 1.00 0.00 C ATOM 878 CD1 LEU A 63 5.142 -4.937 6.536 1.00 0.00 C ATOM 879 CD2 LEU A 63 6.482 -3.993 8.426 1.00 0.00 C ATOM 0 H LEU A 63 7.151 -1.854 4.914 1.00 0.00 H new ATOM 0 HA LEU A 63 8.870 -2.817 7.109 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.210 -4.379 5.105 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.996 -5.010 6.539 1.00 0.00 H new ATOM 0 HG LEU A 63 5.818 -2.923 6.704 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.235 -4.765 7.116 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.918 -4.835 5.474 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.514 -5.942 6.734 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.557 -3.834 8.980 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.887 -4.975 8.671 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.205 -3.224 8.698 1.00 0.00 H new ATOM 891 N CYS A 64 9.307 -3.475 3.889 1.00 0.00 N ATOM 892 CA CYS A 64 10.319 -3.780 2.886 1.00 0.00 C ATOM 893 C CYS A 64 11.066 -2.518 2.464 1.00 0.00 C ATOM 894 O CYS A 64 12.082 -2.585 1.773 1.00 0.00 O ATOM 895 CB CYS A 64 9.674 -4.436 1.663 1.00 0.00 C ATOM 896 SG CYS A 64 8.726 -3.287 0.616 1.00 0.00 S ATOM 0 H CYS A 64 8.355 -3.426 3.526 1.00 0.00 H new ATOM 0 HA CYS A 64 11.034 -4.474 3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 64 10.454 -4.901 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 64 9.012 -5.234 1.999 1.00 0.00 H new ATOM 0 HG CYS A 64 7.573 -3.048 1.168 1.00 0.00 H new ATOM 901 N LYS A 65 10.554 -1.366 2.886 1.00 0.00 N ATOM 902 CA LYS A 65 11.172 -0.087 2.555 1.00 0.00 C ATOM 903 C LYS A 65 11.531 -0.024 1.074 1.00 0.00 C ATOM 904 O LYS A 65 12.644 0.357 0.711 1.00 0.00 O ATOM 905 CB LYS A 65 12.425 0.133 3.405 1.00 0.00 C ATOM 906 CG LYS A 65 12.126 0.427 4.865 1.00 0.00 C ATOM 907 CD LYS A 65 11.673 -0.821 5.604 1.00 0.00 C ATOM 908 CE LYS A 65 12.055 -0.768 7.075 1.00 0.00 C ATOM 909 NZ LYS A 65 11.420 0.386 7.771 1.00 0.00 N ATOM 0 H LYS A 65 9.713 -1.292 3.458 1.00 0.00 H new ATOM 0 HA LYS A 65 10.452 0.703 2.770 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.056 -0.754 3.343 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.997 0.961 2.986 1.00 0.00 H new ATOM 0 HG2 LYS A 65 13.017 0.832 5.345 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.352 1.192 4.932 1.00 0.00 H new ATOM 0 HD2 LYS A 65 10.592 -0.928 5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.121 -1.701 5.142 1.00 0.00 H new ATOM 0 HE2 LYS A 65 11.755 -1.696 7.562 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.139 -0.696 7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 11.691 0.378 8.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 11.739 1.274 7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 10.386 0.313 7.691 1.00 0.00 H new ATOM 923 N TYR A 66 10.582 -0.397 0.223 1.00 0.00 N ATOM 924 CA TYR A 66 10.799 -0.384 -1.219 1.00 0.00 C ATOM 925 C TYR A 66 10.136 0.832 -1.858 1.00 0.00 C ATOM 926 O TYR A 66 8.941 1.066 -1.679 1.00 0.00 O ATOM 927 CB TYR A 66 10.256 -1.666 -1.850 1.00 0.00 C ATOM 928 CG TYR A 66 10.380 -1.700 -3.356 1.00 0.00 C ATOM 929 CD1 TYR A 66 11.603 -1.955 -3.966 1.00 0.00 C ATOM 930 CD2 TYR A 66 9.277 -1.476 -4.170 1.00 0.00 C ATOM 931 CE1 TYR A 66 11.722 -1.986 -5.342 1.00 0.00 C ATOM 932 CE2 TYR A 66 9.386 -1.507 -5.547 1.00 0.00 C ATOM 933 CZ TYR A 66 10.611 -1.762 -6.128 1.00 0.00 C ATOM 934 OH TYR A 66 10.724 -1.792 -7.499 1.00 0.00 O ATOM 0 H TYR A 66 9.654 -0.712 0.507 1.00 0.00 H new ATOM 0 HA TYR A 66 11.873 -0.326 -1.399 1.00 0.00 H new ATOM 0 HB2 TYR A 66 10.787 -2.520 -1.431 1.00 0.00 H new ATOM 0 HB3 TYR A 66 9.207 -1.779 -1.578 1.00 0.00 H new ATOM 0 HD1 TYR A 66 12.475 -2.132 -3.354 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.317 -1.274 -3.718 1.00 0.00 H new ATOM 0 HE1 TYR A 66 12.680 -2.185 -5.800 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.517 -1.333 -6.165 1.00 0.00 H new ATOM 0 HH TYR A 66 9.849 -1.616 -7.903 1.00 0.00 H new ATOM 944 N GLU A 67 10.921 1.602 -2.606 1.00 0.00 N ATOM 945 CA GLU A 67 10.410 2.794 -3.272 1.00 0.00 C ATOM 946 C GLU A 67 9.236 2.447 -4.184 1.00 0.00 C ATOM 947 O GLU A 67 9.363 1.624 -5.091 1.00 0.00 O ATOM 948 CB GLU A 67 11.519 3.467 -4.084 1.00 0.00 C ATOM 949 CG GLU A 67 11.371 4.976 -4.182 1.00 0.00 C ATOM 950 CD GLU A 67 12.671 5.667 -4.546 1.00 0.00 C ATOM 951 OE1 GLU A 67 13.455 5.086 -5.325 1.00 0.00 O ATOM 952 OE2 GLU A 67 12.905 6.789 -4.049 1.00 0.00 O ATOM 0 H GLU A 67 11.912 1.421 -2.766 1.00 0.00 H new ATOM 0 HA GLU A 67 10.060 3.485 -2.505 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.482 3.233 -3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.529 3.045 -5.089 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.615 5.215 -4.930 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.012 5.365 -3.229 1.00 0.00 H new ATOM 959 N PHE A 68 8.094 3.079 -3.936 1.00 0.00 N ATOM 960 CA PHE A 68 6.897 2.837 -4.732 1.00 0.00 C ATOM 961 C PHE A 68 6.988 3.548 -6.080 1.00 0.00 C ATOM 962 O PHE A 68 7.819 4.436 -6.270 1.00 0.00 O ATOM 963 CB PHE A 68 5.653 3.308 -3.977 1.00 0.00 C ATOM 964 CG PHE A 68 5.414 2.566 -2.693 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.365 1.181 -2.677 1.00 0.00 C ATOM 966 CD2 PHE A 68 5.238 3.253 -1.503 1.00 0.00 C ATOM 967 CE1 PHE A 68 5.146 0.495 -1.497 1.00 0.00 C ATOM 968 CE2 PHE A 68 5.019 2.572 -0.320 1.00 0.00 C ATOM 969 CZ PHE A 68 4.972 1.191 -0.318 1.00 0.00 C ATOM 0 H PHE A 68 7.972 3.763 -3.189 1.00 0.00 H new ATOM 0 HA PHE A 68 6.820 1.765 -4.911 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.751 4.372 -3.760 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.781 3.193 -4.621 1.00 0.00 H new ATOM 0 HD1 PHE A 68 5.499 0.631 -3.597 1.00 0.00 H new ATOM 0 HD2 PHE A 68 5.272 4.332 -1.499 1.00 0.00 H new ATOM 0 HE1 PHE A 68 5.111 -0.584 -1.498 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.885 3.119 0.602 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.799 0.657 0.605 1.00 0.00 H new ATOM 979 N ILE A 69 6.127 3.150 -7.010 1.00 0.00 N ATOM 980 CA ILE A 69 6.109 3.748 -8.339 1.00 0.00 C ATOM 981 C ILE A 69 5.383 5.089 -8.329 1.00 0.00 C ATOM 982 O ILE A 69 4.154 5.140 -8.313 1.00 0.00 O ATOM 983 CB ILE A 69 5.433 2.820 -9.366 1.00 0.00 C ATOM 984 CG1 ILE A 69 6.168 1.479 -9.435 1.00 0.00 C ATOM 985 CG2 ILE A 69 5.398 3.481 -10.735 1.00 0.00 C ATOM 986 CD1 ILE A 69 7.585 1.593 -9.952 1.00 0.00 C ATOM 0 H ILE A 69 5.433 2.416 -6.868 1.00 0.00 H new ATOM 0 HA ILE A 69 7.148 3.902 -8.629 1.00 0.00 H new ATOM 0 HB ILE A 69 4.407 2.636 -9.047 1.00 0.00 H new ATOM 0 HG12 ILE A 69 6.187 1.033 -8.441 1.00 0.00 H new ATOM 0 HG13 ILE A 69 5.609 0.800 -10.078 1.00 0.00 H new ATOM 0 HG21 ILE A 69 4.917 2.813 -11.450 1.00 0.00 H new ATOM 0 HG22 ILE A 69 4.836 4.413 -10.675 1.00 0.00 H new ATOM 0 HG23 ILE A 69 6.416 3.692 -11.063 1.00 0.00 H new ATOM 0 HD11 ILE A 69 8.045 0.605 -9.974 1.00 0.00 H new ATOM 0 HD12 ILE A 69 7.572 2.010 -10.959 1.00 0.00 H new ATOM 0 HD13 ILE A 69 8.160 2.246 -9.296 1.00 0.00 H new