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 51 GLN : amide:sc= 0.408 K(o=1.2,f=-7.2!) USER MOD Set 1.2: A 54 LYS NZ :NH3+ 154:sc= 0.82 (180deg=0) USER MOD Set 2.1: A 35 CYS SG : rot 117:sc= -0.323! USER MOD Set 2.2: A 37 CYS SG : rot 7:sc= 0.41 USER MOD Set 2.3: A 42 HIS : no HD1:sc= 0.284 K(o=-1.3,f=-8.1!) USER MOD Set 2.4: A 61 CYS SG : rot 122:sc= 1.25 USER MOD Set 2.5: A 64 CYS SG : rot -73:sc= -2.92! USER MOD Set 3.1: A 18 CYS SG : rot 146:sc= 0.975 USER MOD Set 3.2: A 21 CYS SG : rot -69:sc= -0.278 USER MOD Set 3.3: A 45 HIS : no HE2:sc= -5.72! X(o=-5.2!,f=-5.1) USER MOD Set 3.4: A 48 CYS SG : rot -170:sc= -0.172 USER MOD Single : A 22 HIS : no HD1:sc= -0.728 K(o=-0.73,f=-0.1) USER MOD Single : A 23 CYS SG : rot 52:sc= 0.0442 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 44:sc= 0.169 USER MOD Single : A 36 HIS : no HE2:sc= -5.41! C(o=-5.4!,f=-4!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= -1.47 K(o=-1.5,f=-2.7!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot -152:sc= 1.68 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 CYS SG : rot 180:sc= -0.342 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -10.149 -8.961 -6.713 1.00 0.00 N ATOM 178 CA ASP A 16 -8.953 -8.130 -6.644 1.00 0.00 C ATOM 179 C ASP A 16 -9.296 -6.663 -6.878 1.00 0.00 C ATOM 180 O ASP A 16 -9.502 -6.237 -8.015 1.00 0.00 O ATOM 181 CB ASP A 16 -7.922 -8.596 -7.673 1.00 0.00 C ATOM 182 CG ASP A 16 -7.881 -10.106 -7.808 1.00 0.00 C ATOM 183 OD1 ASP A 16 -7.413 -10.774 -6.863 1.00 0.00 O ATOM 184 OD2 ASP A 16 -8.318 -10.619 -8.860 1.00 0.00 O ATOM 0 HA ASP A 16 -8.529 -8.230 -5.645 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.154 -8.154 -8.642 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.935 -8.233 -7.385 1.00 0.00 H new ATOM 189 N ILE A 17 -9.357 -5.894 -5.796 1.00 0.00 N ATOM 190 CA ILE A 17 -9.676 -4.475 -5.884 1.00 0.00 C ATOM 191 C ILE A 17 -8.821 -3.658 -4.920 1.00 0.00 C ATOM 192 O ILE A 17 -8.181 -4.208 -4.023 1.00 0.00 O ATOM 193 CB ILE A 17 -11.163 -4.212 -5.583 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.538 -4.784 -4.214 1.00 0.00 C ATOM 195 CG2 ILE A 17 -12.038 -4.813 -6.672 1.00 0.00 C ATOM 196 CD1 ILE A 17 -12.652 -4.027 -3.527 1.00 0.00 C ATOM 0 H ILE A 17 -9.190 -6.230 -4.848 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.461 -4.167 -6.907 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.330 -3.135 -5.564 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -11.838 -5.825 -4.334 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.656 -4.778 -3.573 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.086 -4.619 -6.445 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.785 -4.363 -7.632 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.871 -5.889 -6.721 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -12.865 -4.488 -2.563 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -12.348 -2.991 -3.375 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.548 -4.055 -4.148 1.00 0.00 H new ATOM 208 N CYS A 18 -8.817 -2.343 -5.110 1.00 0.00 N ATOM 209 CA CYS A 18 -8.042 -1.450 -4.258 1.00 0.00 C ATOM 210 C CYS A 18 -8.185 -1.839 -2.789 1.00 0.00 C ATOM 211 O CYS A 18 -9.054 -2.633 -2.429 1.00 0.00 O ATOM 212 CB CYS A 18 -8.493 -0.001 -4.459 1.00 0.00 C ATOM 213 SG CYS A 18 -7.335 1.237 -3.793 1.00 0.00 S ATOM 0 H CYS A 18 -9.342 -1.872 -5.847 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.993 -1.540 -4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.630 0.181 -5.525 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.465 0.135 -3.985 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.347 2.294 -4.550 1.00 0.00 H new ATOM 218 N ARG A 19 -7.327 -1.275 -1.947 1.00 0.00 N ATOM 219 CA ARG A 19 -7.356 -1.563 -0.518 1.00 0.00 C ATOM 220 C ARG A 19 -7.633 -0.297 0.287 1.00 0.00 C ATOM 221 O ARG A 19 -8.218 -0.353 1.369 1.00 0.00 O ATOM 222 CB ARG A 19 -6.030 -2.184 -0.074 1.00 0.00 C ATOM 223 CG ARG A 19 -4.848 -1.235 -0.181 1.00 0.00 C ATOM 224 CD ARG A 19 -3.641 -1.760 0.581 1.00 0.00 C ATOM 225 NE ARG A 19 -3.670 -1.370 1.987 1.00 0.00 N ATOM 226 CZ ARG A 19 -2.897 -1.918 2.918 1.00 0.00 C ATOM 227 NH1 ARG A 19 -2.040 -2.876 2.593 1.00 0.00 N ATOM 228 NH2 ARG A 19 -2.981 -1.509 4.178 1.00 0.00 N ATOM 0 H ARG A 19 -6.602 -0.615 -2.229 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.162 -2.273 -0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.123 -2.520 0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.831 -3.068 -0.680 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.585 -1.096 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.129 -0.257 0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.610 -2.847 0.507 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.729 -1.383 0.119 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.319 -0.636 2.270 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.973 -3.194 1.626 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.448 -3.295 3.310 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.640 -0.773 4.432 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.387 -1.931 4.892 1.00 0.00 H new ATOM 242 N ILE A 20 -7.207 0.843 -0.248 1.00 0.00 N ATOM 243 CA ILE A 20 -7.409 2.122 0.421 1.00 0.00 C ATOM 244 C ILE A 20 -8.825 2.642 0.196 1.00 0.00 C ATOM 245 O ILE A 20 -9.419 3.260 1.080 1.00 0.00 O ATOM 246 CB ILE A 20 -6.402 3.179 -0.070 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.969 2.684 0.137 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.623 4.498 0.655 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.928 3.545 -0.543 1.00 0.00 C ATOM 0 H ILE A 20 -6.720 0.906 -1.142 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.252 1.950 1.486 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.559 3.342 -1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.757 2.647 1.206 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.888 1.664 -0.239 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.904 5.235 0.297 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.635 4.855 0.461 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.489 4.351 1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.936 3.135 -0.354 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.115 3.562 -1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.982 4.560 -0.149 1.00 0.00 H new ATOM 261 N CYS A 21 -9.361 2.387 -0.993 1.00 0.00 N ATOM 262 CA CYS A 21 -10.708 2.827 -1.336 1.00 0.00 C ATOM 263 C CYS A 21 -11.628 1.632 -1.570 1.00 0.00 C ATOM 264 O CYS A 21 -12.848 1.742 -1.450 1.00 0.00 O ATOM 265 CB CYS A 21 -10.676 3.713 -2.583 1.00 0.00 C ATOM 266 SG CYS A 21 -10.419 2.798 -4.137 1.00 0.00 S ATOM 0 H CYS A 21 -8.882 1.877 -1.736 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.099 3.405 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.614 4.264 -2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.881 4.450 -2.472 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.210 2.321 -4.165 1.00 0.00 H new ATOM 271 N HIS A 22 -11.033 0.491 -1.905 1.00 0.00 N ATOM 272 CA HIS A 22 -11.799 -0.725 -2.155 1.00 0.00 C ATOM 273 C HIS A 22 -12.761 -0.530 -3.323 1.00 0.00 C ATOM 274 O HIS A 22 -13.966 -0.748 -3.190 1.00 0.00 O ATOM 275 CB HIS A 22 -12.574 -1.132 -0.902 1.00 0.00 C ATOM 276 CG HIS A 22 -11.707 -1.685 0.186 1.00 0.00 C ATOM 277 ND1 HIS A 22 -11.790 -1.271 1.499 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.734 -2.626 0.151 1.00 0.00 C ATOM 279 CE1 HIS A 22 -10.906 -1.932 2.224 1.00 0.00 C ATOM 280 NE2 HIS A 22 -10.252 -2.761 1.430 1.00 0.00 N ATOM 0 H HIS A 22 -10.024 0.383 -2.009 1.00 0.00 H new ATOM 0 HA HIS A 22 -11.099 -1.520 -2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.113 -0.265 -0.520 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -13.322 -1.877 -1.173 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.399 -3.169 -0.720 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.745 -1.815 3.285 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.510 -3.398 1.720 1.00 0.00 H new ATOM 288 N CYS A 23 -12.222 -0.118 -4.465 1.00 0.00 N ATOM 289 CA CYS A 23 -13.034 0.108 -5.656 1.00 0.00 C ATOM 290 C CYS A 23 -12.430 -0.596 -6.867 1.00 0.00 C ATOM 291 O CYS A 23 -11.247 -0.933 -6.874 1.00 0.00 O ATOM 292 CB CYS A 23 -13.163 1.607 -5.934 1.00 0.00 C ATOM 293 SG CYS A 23 -14.142 2.503 -4.706 1.00 0.00 S ATOM 0 H CYS A 23 -11.227 0.066 -4.592 1.00 0.00 H new ATOM 0 HA CYS A 23 -14.025 -0.307 -5.474 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.166 2.045 -5.978 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.616 1.746 -6.916 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.691 2.240 -3.515 1.00 0.00 H new ATOM 299 N GLU A 24 -13.252 -0.815 -7.888 1.00 0.00 N ATOM 300 CA GLU A 24 -12.799 -1.481 -9.103 1.00 0.00 C ATOM 301 C GLU A 24 -11.590 -0.765 -9.698 1.00 0.00 C ATOM 302 O GLU A 24 -11.511 0.463 -9.679 1.00 0.00 O ATOM 303 CB GLU A 24 -13.930 -1.538 -10.133 1.00 0.00 C ATOM 304 CG GLU A 24 -14.783 -2.791 -10.032 1.00 0.00 C ATOM 305 CD GLU A 24 -15.904 -2.817 -11.053 1.00 0.00 C ATOM 306 OE1 GLU A 24 -15.701 -2.296 -12.169 1.00 0.00 O ATOM 307 OE2 GLU A 24 -16.983 -3.358 -10.735 1.00 0.00 O ATOM 0 H GLU A 24 -14.234 -0.541 -7.898 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.505 -2.497 -8.841 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.568 -0.663 -10.008 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.502 -1.480 -11.134 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -14.151 -3.668 -10.169 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -15.207 -2.857 -9.030 1.00 0.00 H new ATOM 314 N GLY A 25 -10.649 -1.542 -10.226 1.00 0.00 N ATOM 315 CA GLY A 25 -9.456 -0.966 -10.818 1.00 0.00 C ATOM 316 C GLY A 25 -9.769 -0.087 -12.013 1.00 0.00 C ATOM 317 O GLY A 25 -10.428 -0.523 -12.957 1.00 0.00 O ATOM 0 H GLY A 25 -10.692 -2.561 -10.254 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.929 -0.378 -10.067 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.784 -1.767 -11.126 1.00 0.00 H new ATOM 321 N ASP A 26 -9.298 1.154 -11.972 1.00 0.00 N ATOM 322 CA ASP A 26 -9.531 2.097 -13.059 1.00 0.00 C ATOM 323 C ASP A 26 -8.453 1.969 -14.130 1.00 0.00 C ATOM 324 O ASP A 26 -7.370 1.442 -13.876 1.00 0.00 O ATOM 325 CB ASP A 26 -9.567 3.529 -12.522 1.00 0.00 C ATOM 326 CG ASP A 26 -10.691 3.747 -11.529 1.00 0.00 C ATOM 327 OD1 ASP A 26 -11.793 3.201 -11.750 1.00 0.00 O ATOM 328 OD2 ASP A 26 -10.470 4.463 -10.531 1.00 0.00 O ATOM 0 H ASP A 26 -8.752 1.531 -11.197 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.495 1.862 -13.510 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.615 3.759 -12.044 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.682 4.223 -13.354 1.00 0.00 H new ATOM 333 N ASP A 27 -8.757 2.454 -15.329 1.00 0.00 N ATOM 334 CA ASP A 27 -7.814 2.394 -16.440 1.00 0.00 C ATOM 335 C ASP A 27 -6.531 3.149 -16.105 1.00 0.00 C ATOM 336 O ASP A 27 -5.430 2.665 -16.363 1.00 0.00 O ATOM 337 CB ASP A 27 -8.446 2.974 -17.706 1.00 0.00 C ATOM 338 CG ASP A 27 -9.367 1.987 -18.397 1.00 0.00 C ATOM 339 OD1 ASP A 27 -9.220 0.770 -18.158 1.00 0.00 O ATOM 340 OD2 ASP A 27 -10.235 2.433 -19.177 1.00 0.00 O ATOM 0 H ASP A 27 -9.649 2.893 -15.556 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.564 1.348 -16.615 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -9.007 3.872 -17.450 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.658 3.276 -18.396 1.00 0.00 H new ATOM 345 N GLU A 28 -6.683 4.339 -15.531 1.00 0.00 N ATOM 346 CA GLU A 28 -5.537 5.161 -15.164 1.00 0.00 C ATOM 347 C GLU A 28 -5.047 4.816 -13.760 1.00 0.00 C ATOM 348 O GLU A 28 -3.858 4.928 -13.461 1.00 0.00 O ATOM 349 CB GLU A 28 -5.901 6.645 -15.238 1.00 0.00 C ATOM 350 CG GLU A 28 -5.654 7.265 -16.604 1.00 0.00 C ATOM 351 CD GLU A 28 -4.217 7.713 -16.790 1.00 0.00 C ATOM 352 OE1 GLU A 28 -3.865 8.799 -16.284 1.00 0.00 O ATOM 353 OE2 GLU A 28 -3.446 6.978 -17.441 1.00 0.00 O ATOM 0 H GLU A 28 -7.588 4.754 -15.311 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.734 4.955 -15.872 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.953 6.766 -14.978 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.323 7.190 -14.491 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.908 6.542 -17.379 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.317 8.120 -16.736 1.00 0.00 H new ATOM 360 N SER A 29 -5.973 4.397 -12.903 1.00 0.00 N ATOM 361 CA SER A 29 -5.638 4.040 -11.530 1.00 0.00 C ATOM 362 C SER A 29 -5.932 2.566 -11.264 1.00 0.00 C ATOM 363 O SER A 29 -6.645 2.209 -10.326 1.00 0.00 O ATOM 364 CB SER A 29 -6.421 4.913 -10.548 1.00 0.00 C ATOM 365 OG SER A 29 -5.933 6.244 -10.548 1.00 0.00 O ATOM 0 H SER A 29 -6.961 4.297 -13.136 1.00 0.00 H new ATOM 0 HA SER A 29 -4.571 4.211 -11.387 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.478 4.910 -10.816 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.345 4.495 -9.544 1.00 0.00 H new ATOM 0 HG SER A 29 -6.451 6.782 -9.914 1.00 0.00 H new ATOM 371 N PRO A 30 -5.371 1.690 -12.110 1.00 0.00 N ATOM 372 CA PRO A 30 -5.558 0.241 -11.988 1.00 0.00 C ATOM 373 C PRO A 30 -4.849 -0.334 -10.767 1.00 0.00 C ATOM 374 O PRO A 30 -4.137 0.377 -10.057 1.00 0.00 O ATOM 375 CB PRO A 30 -4.936 -0.307 -13.275 1.00 0.00 C ATOM 376 CG PRO A 30 -3.938 0.723 -13.681 1.00 0.00 C ATOM 377 CD PRO A 30 -4.510 2.045 -13.250 1.00 0.00 C ATOM 0 HA PRO A 30 -6.607 -0.025 -11.859 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.461 -1.273 -13.105 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.690 -0.454 -14.048 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.974 0.541 -13.206 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.772 0.702 -14.758 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -3.727 2.746 -12.959 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.079 2.517 -14.051 1.00 0.00 H new ATOM 385 N LEU A 31 -5.048 -1.626 -10.527 1.00 0.00 N ATOM 386 CA LEU A 31 -4.427 -2.297 -9.390 1.00 0.00 C ATOM 387 C LEU A 31 -3.018 -2.767 -9.739 1.00 0.00 C ATOM 388 O LEU A 31 -2.839 -3.808 -10.372 1.00 0.00 O ATOM 389 CB LEU A 31 -5.279 -3.488 -8.949 1.00 0.00 C ATOM 390 CG LEU A 31 -6.783 -3.233 -8.837 1.00 0.00 C ATOM 391 CD1 LEU A 31 -7.523 -4.526 -8.534 1.00 0.00 C ATOM 392 CD2 LEU A 31 -7.069 -2.189 -7.768 1.00 0.00 C ATOM 0 H LEU A 31 -5.634 -2.229 -11.104 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.359 -1.582 -8.570 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.121 -4.303 -9.655 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.916 -3.830 -7.980 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.139 -2.851 -9.794 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.592 -4.324 -8.458 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.345 -5.243 -9.335 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.164 -4.939 -7.591 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.144 -2.020 -7.702 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.698 -2.542 -6.806 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.571 -1.255 -8.029 1.00 0.00 H new ATOM 404 N ILE A 32 -2.022 -1.994 -9.319 1.00 0.00 N ATOM 405 CA ILE A 32 -0.629 -2.333 -9.584 1.00 0.00 C ATOM 406 C ILE A 32 0.110 -2.669 -8.294 1.00 0.00 C ATOM 407 O ILE A 32 -0.304 -2.269 -7.205 1.00 0.00 O ATOM 408 CB ILE A 32 0.104 -1.183 -10.298 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.098 0.130 -9.538 1.00 0.00 C ATOM 410 CG2 ILE A 32 -0.386 -1.051 -11.733 1.00 0.00 C ATOM 411 CD1 ILE A 32 0.915 1.195 -9.892 1.00 0.00 C ATOM 0 H ILE A 32 -2.154 -1.129 -8.794 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.635 -3.208 -10.234 1.00 0.00 H new ATOM 0 HB ILE A 32 1.170 -1.409 -10.318 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.099 0.509 -9.744 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.046 -0.068 -8.467 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.142 -0.234 -12.224 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.195 -1.980 -12.270 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.456 -0.844 -11.734 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.711 2.097 -9.316 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.917 0.835 -9.660 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.848 1.421 -10.956 1.00 0.00 H new ATOM 423 N THR A 33 1.208 -3.407 -8.422 1.00 0.00 N ATOM 424 CA THR A 33 2.007 -3.797 -7.266 1.00 0.00 C ATOM 425 C THR A 33 3.015 -2.712 -6.903 1.00 0.00 C ATOM 426 O THR A 33 3.952 -2.427 -7.650 1.00 0.00 O ATOM 427 CB THR A 33 2.759 -5.116 -7.523 1.00 0.00 C ATOM 428 OG1 THR A 33 3.405 -5.072 -8.800 1.00 0.00 O ATOM 429 CG2 THR A 33 1.807 -6.301 -7.471 1.00 0.00 C ATOM 0 H THR A 33 1.565 -3.747 -9.315 1.00 0.00 H new ATOM 0 HA THR A 33 1.315 -3.938 -6.436 1.00 0.00 H new ATOM 0 HB THR A 33 3.509 -5.238 -6.742 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.844 -4.203 -8.915 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.361 -7.221 -7.655 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.340 -6.350 -6.487 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.037 -6.183 -8.233 1.00 0.00 H new ATOM 437 N PRO A 34 2.821 -2.092 -5.730 1.00 0.00 N ATOM 438 CA PRO A 34 3.704 -1.029 -5.241 1.00 0.00 C ATOM 439 C PRO A 34 5.081 -1.555 -4.848 1.00 0.00 C ATOM 440 O PRO A 34 6.095 -0.891 -5.062 1.00 0.00 O ATOM 441 CB PRO A 34 2.966 -0.492 -4.013 1.00 0.00 C ATOM 442 CG PRO A 34 2.122 -1.629 -3.550 1.00 0.00 C ATOM 443 CD PRO A 34 1.725 -2.381 -4.790 1.00 0.00 C ATOM 0 HA PRO A 34 3.895 -0.274 -6.004 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.665 -0.177 -3.238 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.357 0.376 -4.266 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.674 -2.271 -2.864 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.244 -1.270 -3.013 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.631 -3.450 -4.599 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.764 -2.041 -5.176 1.00 0.00 H new ATOM 451 N CYS A 35 5.109 -2.752 -4.271 1.00 0.00 N ATOM 452 CA CYS A 35 6.361 -3.367 -3.847 1.00 0.00 C ATOM 453 C CYS A 35 6.228 -4.887 -3.792 1.00 0.00 C ATOM 454 O CYS A 35 5.198 -5.445 -4.170 1.00 0.00 O ATOM 455 CB CYS A 35 6.779 -2.831 -2.476 1.00 0.00 C ATOM 456 SG CYS A 35 5.595 -3.199 -1.141 1.00 0.00 S ATOM 0 H CYS A 35 4.279 -3.315 -4.086 1.00 0.00 H new ATOM 0 HA CYS A 35 7.128 -3.112 -4.578 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.749 -3.253 -2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.909 -1.751 -2.544 1.00 0.00 H new ATOM 0 HG CYS A 35 6.163 -3.964 -0.256 1.00 0.00 H new ATOM 461 N HIS A 36 7.279 -5.550 -3.318 1.00 0.00 N ATOM 462 CA HIS A 36 7.280 -7.005 -3.213 1.00 0.00 C ATOM 463 C HIS A 36 6.634 -7.455 -1.906 1.00 0.00 C ATOM 464 O HIS A 36 7.157 -8.326 -1.210 1.00 0.00 O ATOM 465 CB HIS A 36 8.709 -7.542 -3.301 1.00 0.00 C ATOM 466 CG HIS A 36 9.674 -6.826 -2.408 1.00 0.00 C ATOM 467 ND1 HIS A 36 10.069 -7.315 -1.180 1.00 0.00 N ATOM 468 CD2 HIS A 36 10.326 -5.651 -2.571 1.00 0.00 C ATOM 469 CE1 HIS A 36 10.921 -6.470 -0.626 1.00 0.00 C ATOM 470 NE2 HIS A 36 11.094 -5.452 -1.450 1.00 0.00 N ATOM 0 H HIS A 36 8.139 -5.103 -3.001 1.00 0.00 H new ATOM 0 HA HIS A 36 6.698 -7.406 -4.043 1.00 0.00 H new ATOM 0 HB2 HIS A 36 8.707 -8.601 -3.044 1.00 0.00 H new ATOM 0 HB3 HIS A 36 9.055 -7.465 -4.332 1.00 0.00 H new ATOM 0 HD1 HIS A 36 9.753 -8.191 -0.765 1.00 0.00 H new ATOM 0 HD2 HIS A 36 10.255 -4.992 -3.424 1.00 0.00 H new ATOM 0 HE1 HIS A 36 11.395 -6.591 0.337 1.00 0.00 H new ATOM 478 N CYS A 37 5.494 -6.856 -1.578 1.00 0.00 N ATOM 479 CA CYS A 37 4.777 -7.194 -0.355 1.00 0.00 C ATOM 480 C CYS A 37 3.313 -7.510 -0.652 1.00 0.00 C ATOM 481 O CYS A 37 2.415 -7.093 0.081 1.00 0.00 O ATOM 482 CB CYS A 37 4.868 -6.043 0.649 1.00 0.00 C ATOM 483 SG CYS A 37 6.536 -5.786 1.335 1.00 0.00 S ATOM 0 H CYS A 37 5.047 -6.134 -2.143 1.00 0.00 H new ATOM 0 HA CYS A 37 5.242 -8.081 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.541 -5.124 0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.175 -6.234 1.468 1.00 0.00 H new ATOM 0 HG CYS A 37 7.381 -6.562 0.723 1.00 0.00 H new ATOM 520 N LEU A 41 -5.112 -7.707 -0.713 1.00 0.00 N ATOM 521 CA LEU A 41 -5.596 -6.522 -1.414 1.00 0.00 C ATOM 522 C LEU A 41 -4.467 -5.520 -1.632 1.00 0.00 C ATOM 523 O LEU A 41 -4.701 -4.386 -2.051 1.00 0.00 O ATOM 524 CB LEU A 41 -6.729 -5.865 -0.623 1.00 0.00 C ATOM 525 CG LEU A 41 -7.788 -6.812 -0.057 1.00 0.00 C ATOM 526 CD1 LEU A 41 -8.151 -7.879 -1.077 1.00 0.00 C ATOM 527 CD2 LEU A 41 -7.296 -7.451 1.234 1.00 0.00 C ATOM 0 HA LEU A 41 -5.974 -6.835 -2.388 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.291 -5.305 0.204 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.225 -5.142 -1.270 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.684 -6.233 0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.906 -8.543 -0.656 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.546 -7.404 -1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.262 -8.456 -1.332 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.062 -8.122 1.623 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.385 -8.016 1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.088 -6.673 1.969 1.00 0.00 H new ATOM 539 N HIS A 42 -3.240 -5.947 -1.349 1.00 0.00 N ATOM 540 CA HIS A 42 -2.073 -5.088 -1.517 1.00 0.00 C ATOM 541 C HIS A 42 -2.193 -4.252 -2.788 1.00 0.00 C ATOM 542 O HIS A 42 -1.713 -3.120 -2.847 1.00 0.00 O ATOM 543 CB HIS A 42 -0.797 -5.929 -1.564 1.00 0.00 C ATOM 544 CG HIS A 42 0.442 -5.155 -1.237 1.00 0.00 C ATOM 545 ND1 HIS A 42 0.598 -4.444 -0.065 1.00 0.00 N ATOM 546 CD2 HIS A 42 1.589 -4.983 -1.934 1.00 0.00 C ATOM 547 CE1 HIS A 42 1.787 -3.868 -0.058 1.00 0.00 C ATOM 548 NE2 HIS A 42 2.409 -4.180 -1.180 1.00 0.00 N ATOM 0 H HIS A 42 -3.028 -6.883 -1.002 1.00 0.00 H new ATOM 0 HA HIS A 42 -2.023 -4.413 -0.662 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.893 -6.759 -0.864 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.693 -6.362 -2.559 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.817 -5.400 -2.904 1.00 0.00 H new ATOM 0 HE1 HIS A 42 2.183 -3.247 0.732 1.00 0.00 H new ATOM 0 HE2 HIS A 42 3.346 -3.874 -1.444 1.00 0.00 H new ATOM 556 N PHE A 43 -2.835 -4.819 -3.805 1.00 0.00 N ATOM 557 CA PHE A 43 -3.016 -4.127 -5.076 1.00 0.00 C ATOM 558 C PHE A 43 -3.763 -2.811 -4.877 1.00 0.00 C ATOM 559 O PHE A 43 -4.993 -2.784 -4.828 1.00 0.00 O ATOM 560 CB PHE A 43 -3.779 -5.016 -6.060 1.00 0.00 C ATOM 561 CG PHE A 43 -3.575 -6.485 -5.823 1.00 0.00 C ATOM 562 CD1 PHE A 43 -2.299 -7.021 -5.769 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.661 -7.329 -5.653 1.00 0.00 C ATOM 564 CE1 PHE A 43 -2.110 -8.373 -5.552 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.478 -8.682 -5.435 1.00 0.00 C ATOM 566 CZ PHE A 43 -3.200 -9.204 -5.383 1.00 0.00 C ATOM 0 H PHE A 43 -3.238 -5.755 -3.773 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.030 -3.906 -5.485 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.843 -4.789 -5.992 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.466 -4.773 -7.075 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.443 -6.376 -5.898 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.662 -6.925 -5.691 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.110 -8.779 -5.515 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.333 -9.330 -5.306 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.054 -10.260 -5.210 1.00 0.00 H new ATOM 576 N VAL A 44 -3.010 -1.722 -4.762 1.00 0.00 N ATOM 577 CA VAL A 44 -3.600 -0.402 -4.569 1.00 0.00 C ATOM 578 C VAL A 44 -3.658 0.371 -5.882 1.00 0.00 C ATOM 579 O VAL A 44 -3.098 -0.056 -6.892 1.00 0.00 O ATOM 580 CB VAL A 44 -2.808 0.421 -3.536 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.408 -0.448 -2.354 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.583 1.051 -4.184 1.00 0.00 C ATOM 0 H VAL A 44 -1.991 -1.727 -4.799 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.613 -0.559 -4.198 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.449 1.222 -3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.849 0.151 -1.635 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.303 -0.847 -1.877 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.785 -1.272 -2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.035 1.629 -3.440 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.938 0.267 -4.582 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.898 1.708 -4.995 1.00 0.00 H new ATOM 592 N HIS A 45 -4.340 1.512 -5.861 1.00 0.00 N ATOM 593 CA HIS A 45 -4.471 2.347 -7.050 1.00 0.00 C ATOM 594 C HIS A 45 -3.290 3.305 -7.173 1.00 0.00 C ATOM 595 O HIS A 45 -2.898 3.948 -6.200 1.00 0.00 O ATOM 596 CB HIS A 45 -5.780 3.135 -7.004 1.00 0.00 C ATOM 597 CG HIS A 45 -6.989 2.305 -7.307 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.275 2.721 -7.035 1.00 0.00 N ATOM 599 CD2 HIS A 45 -7.103 1.077 -7.865 1.00 0.00 C ATOM 600 CE1 HIS A 45 -9.128 1.784 -7.410 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.442 0.776 -7.917 1.00 0.00 N ATOM 0 H HIS A 45 -4.810 1.879 -5.034 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.480 1.695 -7.923 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -5.893 3.579 -6.015 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -5.725 3.957 -7.718 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -8.529 3.613 -6.610 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.292 0.451 -8.206 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.203 1.834 -7.318 1.00 0.00 H new ATOM 609 N GLN A 46 -2.730 3.394 -8.375 1.00 0.00 N ATOM 610 CA GLN A 46 -1.593 4.274 -8.624 1.00 0.00 C ATOM 611 C GLN A 46 -1.805 5.635 -7.971 1.00 0.00 C ATOM 612 O GLN A 46 -0.870 6.233 -7.440 1.00 0.00 O ATOM 613 CB GLN A 46 -1.373 4.444 -10.128 1.00 0.00 C ATOM 614 CG GLN A 46 -0.344 5.507 -10.476 1.00 0.00 C ATOM 615 CD GLN A 46 -0.627 6.182 -11.803 1.00 0.00 C ATOM 616 OE1 GLN A 46 -1.563 6.974 -11.923 1.00 0.00 O ATOM 617 NE2 GLN A 46 0.181 5.872 -12.810 1.00 0.00 N ATOM 0 H GLN A 46 -3.044 2.869 -9.191 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.707 3.815 -8.184 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.055 3.491 -10.550 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.322 4.701 -10.599 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.324 6.259 -9.687 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.646 5.052 -10.508 1.00 0.00 H new ATOM 0 HE21 GLN A 46 0.944 5.211 -12.666 1.00 0.00 H new ATOM 0 HE22 GLN A 46 0.038 6.295 -13.727 1.00 0.00 H new ATOM 626 N ALA A 47 -3.042 6.121 -8.016 1.00 0.00 N ATOM 627 CA ALA A 47 -3.377 7.412 -7.427 1.00 0.00 C ATOM 628 C ALA A 47 -3.484 7.312 -5.910 1.00 0.00 C ATOM 629 O ALA A 47 -2.713 7.938 -5.180 1.00 0.00 O ATOM 630 CB ALA A 47 -4.677 7.939 -8.017 1.00 0.00 C ATOM 0 H ALA A 47 -3.828 5.640 -8.454 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.574 8.111 -7.662 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.915 8.903 -7.569 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.566 8.058 -9.095 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.482 7.234 -7.811 1.00 0.00 H new ATOM 636 N CYS A 48 -4.444 6.523 -5.439 1.00 0.00 N ATOM 637 CA CYS A 48 -4.653 6.342 -4.008 1.00 0.00 C ATOM 638 C CYS A 48 -3.320 6.271 -3.268 1.00 0.00 C ATOM 639 O CYS A 48 -3.144 6.896 -2.221 1.00 0.00 O ATOM 640 CB CYS A 48 -5.462 5.070 -3.746 1.00 0.00 C ATOM 641 SG CYS A 48 -7.236 5.226 -4.131 1.00 0.00 S ATOM 0 H CYS A 48 -5.090 5.998 -6.029 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.210 7.202 -3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.043 4.257 -4.338 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.351 4.791 -2.698 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.870 4.182 -3.686 1.00 0.00 H new ATOM 646 N LEU A 49 -2.384 5.506 -3.819 1.00 0.00 N ATOM 647 CA LEU A 49 -1.066 5.353 -3.213 1.00 0.00 C ATOM 648 C LEU A 49 -0.539 6.693 -2.711 1.00 0.00 C ATOM 649 O LEU A 49 0.007 6.783 -1.611 1.00 0.00 O ATOM 650 CB LEU A 49 -0.086 4.751 -4.221 1.00 0.00 C ATOM 651 CG LEU A 49 1.367 4.638 -3.759 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.471 3.736 -2.539 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.246 4.116 -4.887 1.00 0.00 C ATOM 0 H LEU A 49 -2.513 4.982 -4.684 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.161 4.679 -2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.439 3.756 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.112 5.355 -5.128 1.00 0.00 H new ATOM 0 HG LEU A 49 1.718 5.632 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.512 3.668 -2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.874 4.151 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.102 2.742 -2.789 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.277 4.042 -4.540 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.895 3.131 -5.196 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.196 4.801 -5.734 1.00 0.00 H new ATOM 665 N GLN A 50 -0.707 7.731 -3.524 1.00 0.00 N ATOM 666 CA GLN A 50 -0.248 9.067 -3.161 1.00 0.00 C ATOM 667 C GLN A 50 -0.861 9.511 -1.837 1.00 0.00 C ATOM 668 O GLN A 50 -0.148 9.907 -0.915 1.00 0.00 O ATOM 669 CB GLN A 50 -0.603 10.068 -4.262 1.00 0.00 C ATOM 670 CG GLN A 50 -0.089 9.668 -5.635 1.00 0.00 C ATOM 671 CD GLN A 50 -0.825 10.368 -6.761 1.00 0.00 C ATOM 672 OE1 GLN A 50 -1.153 9.757 -7.778 1.00 0.00 O ATOM 673 NE2 GLN A 50 -1.089 11.658 -6.584 1.00 0.00 N ATOM 0 H GLN A 50 -1.157 7.673 -4.438 1.00 0.00 H new ATOM 0 HA GLN A 50 0.835 9.033 -3.046 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.687 10.178 -4.306 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.194 11.044 -4.000 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.974 9.899 -5.702 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.189 8.589 -5.756 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.799 12.125 -5.725 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.582 12.182 -7.307 1.00 0.00 H new ATOM 682 N GLN A 51 -2.186 9.444 -1.751 1.00 0.00 N ATOM 683 CA GLN A 51 -2.894 9.841 -0.540 1.00 0.00 C ATOM 684 C GLN A 51 -2.291 9.166 0.689 1.00 0.00 C ATOM 685 O GLN A 51 -2.195 9.771 1.756 1.00 0.00 O ATOM 686 CB GLN A 51 -4.378 9.490 -0.653 1.00 0.00 C ATOM 687 CG GLN A 51 -5.206 10.561 -1.344 1.00 0.00 C ATOM 688 CD GLN A 51 -4.773 10.800 -2.776 1.00 0.00 C ATOM 689 OE1 GLN A 51 -4.036 11.743 -3.066 1.00 0.00 O ATOM 690 NE2 GLN A 51 -5.229 9.944 -3.683 1.00 0.00 N ATOM 0 H GLN A 51 -2.790 9.119 -2.505 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.791 10.920 -0.426 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.480 8.553 -1.201 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.780 9.320 0.346 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.256 10.268 -1.330 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -5.127 11.493 -0.784 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.838 9.176 -3.399 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -4.971 10.054 -4.664 1.00 0.00 H new ATOM 699 N TRP A 52 -1.888 7.911 0.530 1.00 0.00 N ATOM 700 CA TRP A 52 -1.296 7.154 1.626 1.00 0.00 C ATOM 701 C TRP A 52 0.110 7.657 1.938 1.00 0.00 C ATOM 702 O TRP A 52 0.483 7.801 3.103 1.00 0.00 O ATOM 703 CB TRP A 52 -1.252 5.665 1.281 1.00 0.00 C ATOM 704 CG TRP A 52 -0.454 4.852 2.254 1.00 0.00 C ATOM 705 CD1 TRP A 52 -0.939 4.107 3.292 1.00 0.00 C ATOM 706 CD2 TRP A 52 0.969 4.703 2.283 1.00 0.00 C ATOM 707 NE1 TRP A 52 0.097 3.505 3.963 1.00 0.00 N ATOM 708 CE2 TRP A 52 1.278 3.854 3.363 1.00 0.00 C ATOM 709 CE3 TRP A 52 2.013 5.203 1.499 1.00 0.00 C ATOM 710 CZ2 TRP A 52 2.587 3.497 3.678 1.00 0.00 C ATOM 711 CZ3 TRP A 52 3.311 4.848 1.814 1.00 0.00 C ATOM 712 CH2 TRP A 52 3.589 4.001 2.895 1.00 0.00 C ATOM 0 H TRP A 52 -1.960 7.396 -0.347 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.918 7.297 2.510 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.270 5.278 1.245 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.829 5.543 0.284 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.984 4.006 3.547 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.002 2.897 4.776 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.809 5.855 0.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.803 2.845 4.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.125 5.230 1.216 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.614 3.741 3.114 1.00 0.00 H new ATOM 723 N ILE A 53 0.884 7.922 0.892 1.00 0.00 N ATOM 724 CA ILE A 53 2.248 8.411 1.056 1.00 0.00 C ATOM 725 C ILE A 53 2.288 9.633 1.967 1.00 0.00 C ATOM 726 O ILE A 53 3.004 9.652 2.968 1.00 0.00 O ATOM 727 CB ILE A 53 2.882 8.773 -0.300 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.194 7.505 -1.098 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.144 9.597 -0.090 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.546 7.773 -2.544 1.00 0.00 C ATOM 0 H ILE A 53 0.591 7.807 -0.078 1.00 0.00 H new ATOM 0 HA ILE A 53 2.821 7.603 1.512 1.00 0.00 H new ATOM 0 HB ILE A 53 2.170 9.371 -0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.022 6.980 -0.622 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.331 6.840 -1.060 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.581 9.846 -1.057 1.00 0.00 H new ATOM 0 HG22 ILE A 53 3.895 10.515 0.442 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.861 9.021 0.495 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.755 6.830 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.710 8.270 -3.036 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.427 8.413 -2.591 1.00 0.00 H new ATOM 742 N LYS A 54 1.513 10.653 1.614 1.00 0.00 N ATOM 743 CA LYS A 54 1.456 11.879 2.400 1.00 0.00 C ATOM 744 C LYS A 54 1.306 11.567 3.886 1.00 0.00 C ATOM 745 O LYS A 54 2.174 11.904 4.691 1.00 0.00 O ATOM 746 CB LYS A 54 0.293 12.756 1.932 1.00 0.00 C ATOM 747 CG LYS A 54 0.500 13.356 0.552 1.00 0.00 C ATOM 748 CD LYS A 54 -0.740 14.093 0.073 1.00 0.00 C ATOM 749 CE LYS A 54 -1.831 13.126 -0.359 1.00 0.00 C ATOM 750 NZ LYS A 54 -2.767 13.747 -1.337 1.00 0.00 N ATOM 0 H LYS A 54 0.915 10.654 0.788 1.00 0.00 H new ATOM 0 HA LYS A 54 2.392 12.419 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.620 12.161 1.927 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.145 13.562 2.651 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.346 14.043 0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.751 12.566 -0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -1.115 14.733 0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.478 14.744 -0.761 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.376 12.241 -0.803 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.389 12.793 0.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.196 13.005 -1.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.514 14.258 -0.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.245 14.412 -1.943 1.00 0.00 H new ATOM 764 N SER A 55 0.201 10.920 4.241 1.00 0.00 N ATOM 765 CA SER A 55 -0.064 10.564 5.630 1.00 0.00 C ATOM 766 C SER A 55 1.088 9.749 6.211 1.00 0.00 C ATOM 767 O SER A 55 1.760 10.182 7.146 1.00 0.00 O ATOM 768 CB SER A 55 -1.368 9.772 5.736 1.00 0.00 C ATOM 769 OG SER A 55 -2.480 10.638 5.883 1.00 0.00 O ATOM 0 H SER A 55 -0.526 10.631 3.586 1.00 0.00 H new ATOM 0 HA SER A 55 -0.160 11.486 6.204 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.497 9.157 4.845 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.317 9.093 6.587 1.00 0.00 H new ATOM 0 HG SER A 55 -3.302 10.108 5.947 1.00 0.00 H new ATOM 775 N SER A 56 1.310 8.565 5.648 1.00 0.00 N ATOM 776 CA SER A 56 2.377 7.686 6.111 1.00 0.00 C ATOM 777 C SER A 56 3.694 8.448 6.232 1.00 0.00 C ATOM 778 O SER A 56 4.581 8.059 6.991 1.00 0.00 O ATOM 779 CB SER A 56 2.545 6.504 5.155 1.00 0.00 C ATOM 780 OG SER A 56 2.861 6.947 3.846 1.00 0.00 O ATOM 0 H SER A 56 0.765 8.193 4.870 1.00 0.00 H new ATOM 0 HA SER A 56 2.102 7.310 7.097 1.00 0.00 H new ATOM 0 HB2 SER A 56 3.334 5.846 5.520 1.00 0.00 H new ATOM 0 HB3 SER A 56 1.626 5.918 5.132 1.00 0.00 H new ATOM 0 HG SER A 56 2.533 6.295 3.192 1.00 0.00 H new ATOM 786 N ASP A 57 3.812 9.535 5.478 1.00 0.00 N ATOM 787 CA ASP A 57 5.019 10.353 5.500 1.00 0.00 C ATOM 788 C ASP A 57 6.216 9.571 4.968 1.00 0.00 C ATOM 789 O ASP A 57 7.309 9.628 5.531 1.00 0.00 O ATOM 790 CB ASP A 57 5.304 10.841 6.921 1.00 0.00 C ATOM 791 CG ASP A 57 6.424 11.862 6.969 1.00 0.00 C ATOM 792 OD1 ASP A 57 6.282 12.929 6.334 1.00 0.00 O ATOM 793 OD2 ASP A 57 7.441 11.595 7.642 1.00 0.00 O ATOM 0 H ASP A 57 3.087 9.870 4.844 1.00 0.00 H new ATOM 0 HA ASP A 57 4.855 11.215 4.854 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.398 11.280 7.340 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.566 9.989 7.549 1.00 0.00 H new ATOM 798 N THR A 58 6.001 8.838 3.880 1.00 0.00 N ATOM 799 CA THR A 58 7.060 8.042 3.273 1.00 0.00 C ATOM 800 C THR A 58 6.645 7.531 1.898 1.00 0.00 C ATOM 801 O THR A 58 5.544 7.007 1.727 1.00 0.00 O ATOM 802 CB THR A 58 7.441 6.842 4.161 1.00 0.00 C ATOM 803 OG1 THR A 58 8.658 6.252 3.692 1.00 0.00 O ATOM 804 CG2 THR A 58 6.333 5.799 4.165 1.00 0.00 C ATOM 0 H THR A 58 5.102 8.779 3.401 1.00 0.00 H new ATOM 0 HA THR A 58 7.926 8.696 3.168 1.00 0.00 H new ATOM 0 HB THR A 58 7.583 7.202 5.180 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.894 5.491 4.263 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.624 4.961 4.798 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.416 6.244 4.551 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.164 5.444 3.148 1.00 0.00 H new ATOM 812 N ARG A 59 7.533 7.685 0.922 1.00 0.00 N ATOM 813 CA ARG A 59 7.258 7.239 -0.439 1.00 0.00 C ATOM 814 C ARG A 59 7.597 5.760 -0.605 1.00 0.00 C ATOM 815 O ARG A 59 6.985 5.060 -1.413 1.00 0.00 O ATOM 816 CB ARG A 59 8.056 8.072 -1.443 1.00 0.00 C ATOM 817 CG ARG A 59 7.500 9.471 -1.652 1.00 0.00 C ATOM 818 CD ARG A 59 7.973 10.426 -0.567 1.00 0.00 C ATOM 819 NE ARG A 59 9.392 10.744 -0.698 1.00 0.00 N ATOM 820 CZ ARG A 59 10.103 11.341 0.252 1.00 0.00 C ATOM 821 NH1 ARG A 59 9.529 11.683 1.398 1.00 0.00 N ATOM 822 NH2 ARG A 59 11.390 11.597 0.058 1.00 0.00 N ATOM 0 H ARG A 59 8.449 8.115 1.048 1.00 0.00 H new ATOM 0 HA ARG A 59 6.194 7.374 -0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.088 8.148 -1.100 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.075 7.551 -2.400 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.810 9.845 -2.628 1.00 0.00 H new ATOM 0 HG3 ARG A 59 6.411 9.434 -1.656 1.00 0.00 H new ATOM 0 HD2 ARG A 59 7.390 11.346 -0.614 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.790 9.982 0.412 1.00 0.00 H new ATOM 0 HE ARG A 59 9.863 10.494 -1.567 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.540 11.488 1.551 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.077 12.141 2.126 1.00 0.00 H new ATOM 0 HH21 ARG A 59 11.835 11.335 -0.822 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.935 12.056 0.789 1.00 0.00 H new ATOM 836 N CYS A 60 8.575 5.293 0.163 1.00 0.00 N ATOM 837 CA CYS A 60 8.997 3.898 0.099 1.00 0.00 C ATOM 838 C CYS A 60 8.171 3.037 1.049 1.00 0.00 C ATOM 839 O CYS A 60 7.322 3.543 1.783 1.00 0.00 O ATOM 840 CB CYS A 60 10.482 3.777 0.444 1.00 0.00 C ATOM 841 SG CYS A 60 11.542 4.951 -0.433 1.00 0.00 S ATOM 0 H CYS A 60 9.090 5.859 0.837 1.00 0.00 H new ATOM 0 HA CYS A 60 8.837 3.542 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.608 3.922 1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.815 2.764 0.218 1.00 0.00 H new ATOM 0 HG CYS A 60 12.778 4.772 -0.073 1.00 0.00 H new ATOM 847 N CYS A 61 8.424 1.733 1.027 1.00 0.00 N ATOM 848 CA CYS A 61 7.702 0.799 1.884 1.00 0.00 C ATOM 849 C CYS A 61 8.101 0.983 3.345 1.00 0.00 C ATOM 850 O CYS A 61 9.075 1.669 3.651 1.00 0.00 O ATOM 851 CB CYS A 61 7.975 -0.642 1.447 1.00 0.00 C ATOM 852 SG CYS A 61 6.807 -1.860 2.132 1.00 0.00 S ATOM 0 H CYS A 61 9.124 1.298 0.425 1.00 0.00 H new ATOM 0 HA CYS A 61 6.636 1.005 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.940 -0.693 0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.987 -0.916 1.747 1.00 0.00 H new ATOM 0 HG CYS A 61 6.221 -2.493 1.160 1.00 0.00 H new ATOM 857 N GLU A 62 7.340 0.364 4.243 1.00 0.00 N ATOM 858 CA GLU A 62 7.614 0.460 5.672 1.00 0.00 C ATOM 859 C GLU A 62 8.450 -0.725 6.146 1.00 0.00 C ATOM 860 O GLU A 62 9.177 -0.630 7.136 1.00 0.00 O ATOM 861 CB GLU A 62 6.305 0.523 6.461 1.00 0.00 C ATOM 862 CG GLU A 62 6.504 0.597 7.966 1.00 0.00 C ATOM 863 CD GLU A 62 7.100 1.918 8.412 1.00 0.00 C ATOM 864 OE1 GLU A 62 6.605 2.973 7.964 1.00 0.00 O ATOM 865 OE2 GLU A 62 8.061 1.896 9.208 1.00 0.00 O ATOM 0 H GLU A 62 6.530 -0.209 4.006 1.00 0.00 H new ATOM 0 HA GLU A 62 8.180 1.375 5.847 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.736 1.394 6.135 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.706 -0.356 6.225 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.545 0.449 8.463 1.00 0.00 H new ATOM 0 HG3 GLU A 62 7.156 -0.217 8.283 1.00 0.00 H new ATOM 872 N LEU A 63 8.340 -1.842 5.435 1.00 0.00 N ATOM 873 CA LEU A 63 9.085 -3.047 5.782 1.00 0.00 C ATOM 874 C LEU A 63 10.272 -3.243 4.844 1.00 0.00 C ATOM 875 O LEU A 63 11.425 -3.253 5.278 1.00 0.00 O ATOM 876 CB LEU A 63 8.169 -4.270 5.726 1.00 0.00 C ATOM 877 CG LEU A 63 6.867 -4.171 6.522 1.00 0.00 C ATOM 878 CD1 LEU A 63 5.844 -5.168 5.999 1.00 0.00 C ATOM 879 CD2 LEU A 63 7.129 -4.400 8.003 1.00 0.00 C ATOM 0 H LEU A 63 7.742 -1.938 4.614 1.00 0.00 H new ATOM 0 HA LEU A 63 9.464 -2.930 6.797 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.920 -4.465 4.683 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.727 -5.134 6.087 1.00 0.00 H new ATOM 0 HG LEU A 63 6.462 -3.167 6.396 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.924 -5.083 6.578 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.634 -4.957 4.950 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.240 -6.179 6.094 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.191 -4.326 8.554 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.557 -5.392 8.148 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.826 -3.647 8.370 1.00 0.00 H new ATOM 891 N CYS A 64 9.983 -3.396 3.556 1.00 0.00 N ATOM 892 CA CYS A 64 11.026 -3.589 2.556 1.00 0.00 C ATOM 893 C CYS A 64 11.681 -2.261 2.190 1.00 0.00 C ATOM 894 O CYS A 64 12.690 -2.227 1.485 1.00 0.00 O ATOM 895 CB CYS A 64 10.444 -4.246 1.303 1.00 0.00 C ATOM 896 SG CYS A 64 9.306 -3.177 0.363 1.00 0.00 S ATOM 0 H CYS A 64 9.035 -3.390 3.180 1.00 0.00 H new ATOM 0 HA CYS A 64 11.787 -4.244 2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 64 11.263 -4.549 0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 64 9.916 -5.154 1.594 1.00 0.00 H new ATOM 0 HG CYS A 64 8.180 -3.072 1.004 1.00 0.00 H new ATOM 901 N LYS A 65 11.101 -1.168 2.673 1.00 0.00 N ATOM 902 CA LYS A 65 11.628 0.164 2.399 1.00 0.00 C ATOM 903 C LYS A 65 11.966 0.322 0.920 1.00 0.00 C ATOM 904 O LYS A 65 13.056 0.772 0.568 1.00 0.00 O ATOM 905 CB LYS A 65 12.873 0.427 3.249 1.00 0.00 C ATOM 906 CG LYS A 65 12.575 0.594 4.729 1.00 0.00 C ATOM 907 CD LYS A 65 12.127 -0.714 5.359 1.00 0.00 C ATOM 908 CE LYS A 65 12.266 -0.681 6.873 1.00 0.00 C ATOM 909 NZ LYS A 65 13.663 -0.961 7.308 1.00 0.00 N ATOM 0 H LYS A 65 10.265 -1.178 3.257 1.00 0.00 H new ATOM 0 HA LYS A 65 10.859 0.892 2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.573 -0.399 3.119 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.369 1.326 2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 65 13.465 0.959 5.241 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.799 1.348 4.862 1.00 0.00 H new ATOM 0 HD2 LYS A 65 11.089 -0.910 5.092 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.720 -1.535 4.956 1.00 0.00 H new ATOM 0 HE2 LYS A 65 11.959 0.297 7.245 1.00 0.00 H new ATOM 0 HE3 LYS A 65 11.594 -1.416 7.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 13.716 -0.929 8.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.948 -1.904 6.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 14.302 -0.245 6.907 1.00 0.00 H new ATOM 923 N TYR A 66 11.025 -0.051 0.060 1.00 0.00 N ATOM 924 CA TYR A 66 11.224 0.048 -1.381 1.00 0.00 C ATOM 925 C TYR A 66 10.304 1.103 -1.987 1.00 0.00 C ATOM 926 O TYR A 66 9.101 1.116 -1.727 1.00 0.00 O ATOM 927 CB TYR A 66 10.973 -1.306 -2.046 1.00 0.00 C ATOM 928 CG TYR A 66 10.845 -1.227 -3.551 1.00 0.00 C ATOM 929 CD1 TYR A 66 11.973 -1.155 -4.360 1.00 0.00 C ATOM 930 CD2 TYR A 66 9.598 -1.224 -4.162 1.00 0.00 C ATOM 931 CE1 TYR A 66 11.861 -1.082 -5.735 1.00 0.00 C ATOM 932 CE2 TYR A 66 9.477 -1.153 -5.537 1.00 0.00 C ATOM 933 CZ TYR A 66 10.611 -1.082 -6.319 1.00 0.00 C ATOM 934 OH TYR A 66 10.494 -1.010 -7.688 1.00 0.00 O ATOM 0 H TYR A 66 10.117 -0.425 0.336 1.00 0.00 H new ATOM 0 HA TYR A 66 12.257 0.347 -1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 66 11.790 -1.982 -1.794 1.00 0.00 H new ATOM 0 HB3 TYR A 66 10.062 -1.740 -1.635 1.00 0.00 H new ATOM 0 HD1 TYR A 66 12.953 -1.156 -3.906 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.708 -1.278 -3.553 1.00 0.00 H new ATOM 0 HE1 TYR A 66 12.747 -1.025 -6.350 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.500 -1.153 -5.997 1.00 0.00 H new ATOM 0 HH TYR A 66 9.546 -1.022 -7.936 1.00 0.00 H new ATOM 944 N GLU A 67 10.879 1.987 -2.796 1.00 0.00 N ATOM 945 CA GLU A 67 10.111 3.046 -3.439 1.00 0.00 C ATOM 946 C GLU A 67 8.861 2.482 -4.108 1.00 0.00 C ATOM 947 O GLU A 67 8.822 1.314 -4.494 1.00 0.00 O ATOM 948 CB GLU A 67 10.971 3.775 -4.474 1.00 0.00 C ATOM 949 CG GLU A 67 11.655 5.018 -3.930 1.00 0.00 C ATOM 950 CD GLU A 67 12.473 5.741 -4.982 1.00 0.00 C ATOM 951 OE1 GLU A 67 12.157 5.599 -6.181 1.00 0.00 O ATOM 952 OE2 GLU A 67 13.430 6.450 -4.605 1.00 0.00 O ATOM 0 H GLU A 67 11.874 1.991 -3.022 1.00 0.00 H new ATOM 0 HA GLU A 67 9.803 3.754 -2.670 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.729 3.089 -4.852 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.345 4.056 -5.321 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.902 5.697 -3.531 1.00 0.00 H new ATOM 0 HG3 GLU A 67 12.304 4.738 -3.100 1.00 0.00 H new ATOM 959 N PHE A 68 7.839 3.321 -4.242 1.00 0.00 N ATOM 960 CA PHE A 68 6.586 2.907 -4.862 1.00 0.00 C ATOM 961 C PHE A 68 6.475 3.454 -6.283 1.00 0.00 C ATOM 962 O PHE A 68 7.284 4.281 -6.705 1.00 0.00 O ATOM 963 CB PHE A 68 5.396 3.384 -4.026 1.00 0.00 C ATOM 964 CG PHE A 68 5.259 2.666 -2.714 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.399 1.289 -2.645 1.00 0.00 C ATOM 966 CD2 PHE A 68 4.990 3.368 -1.550 1.00 0.00 C ATOM 967 CE1 PHE A 68 5.274 0.625 -1.440 1.00 0.00 C ATOM 968 CE2 PHE A 68 4.864 2.709 -0.342 1.00 0.00 C ATOM 969 CZ PHE A 68 5.005 1.336 -0.286 1.00 0.00 C ATOM 0 H PHE A 68 7.854 4.292 -3.929 1.00 0.00 H new ATOM 0 HA PHE A 68 6.576 1.818 -4.908 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.500 4.452 -3.837 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.480 3.250 -4.602 1.00 0.00 H new ATOM 0 HD1 PHE A 68 5.608 0.728 -3.544 1.00 0.00 H new ATOM 0 HD2 PHE A 68 4.878 4.441 -1.587 1.00 0.00 H new ATOM 0 HE1 PHE A 68 5.386 -0.448 -1.400 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.655 3.267 0.559 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.905 0.820 0.657 1.00 0.00 H new ATOM 979 N ILE A 69 5.470 2.985 -7.014 1.00 0.00 N ATOM 980 CA ILE A 69 5.253 3.427 -8.386 1.00 0.00 C ATOM 981 C ILE A 69 4.492 4.747 -8.425 1.00 0.00 C ATOM 982 O ILE A 69 3.319 4.810 -8.056 1.00 0.00 O ATOM 983 CB ILE A 69 4.477 2.375 -9.200 1.00 0.00 C ATOM 984 CG1 ILE A 69 5.244 1.051 -9.228 1.00 0.00 C ATOM 985 CG2 ILE A 69 4.227 2.878 -10.614 1.00 0.00 C ATOM 986 CD1 ILE A 69 4.443 -0.099 -9.797 1.00 0.00 C ATOM 0 H ILE A 69 4.793 2.299 -6.679 1.00 0.00 H new ATOM 0 HA ILE A 69 6.238 3.566 -8.832 1.00 0.00 H new ATOM 0 HB ILE A 69 3.513 2.205 -8.720 1.00 0.00 H new ATOM 0 HG12 ILE A 69 6.151 1.178 -9.818 1.00 0.00 H new ATOM 0 HG13 ILE A 69 5.556 0.800 -8.214 1.00 0.00 H new ATOM 0 HG21 ILE A 69 3.678 2.123 -11.177 1.00 0.00 H new ATOM 0 HG22 ILE A 69 3.644 3.798 -10.575 1.00 0.00 H new ATOM 0 HG23 ILE A 69 5.181 3.074 -11.104 1.00 0.00 H new ATOM 0 HD11 ILE A 69 5.049 -1.005 -9.786 1.00 0.00 H new ATOM 0 HD12 ILE A 69 3.549 -0.253 -9.193 1.00 0.00 H new ATOM 0 HD13 ILE A 69 4.153 0.131 -10.822 1.00 0.00 H new