USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 385 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 17 CYS SG : rot -171:sc= -1.42! USER MOD Set 1.2: A 20 CYS SG : rot -44:sc= -3.55! USER MOD Set 1.3: A 22 SER OG : rot -82:sc= 0.385 USER MOD Set 1.4: A 40 HIS : no HD1:sc= -0.234 K(o=-4.9,f=-12!) USER MOD Set 1.5: A 43 CYS SG : rot 136:sc= -0.106 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HE2:sc= -0.196 X(o=-0.2,f=-0.59) USER MOD Single : A 41 GLN : amide:sc= 0.672 K(o=0.67,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.283 K(o=-0.28,f=-4!) USER MOD Single : A 50 THR OG1 : rot 89:sc= 0.724 USER MOD Single : A 51 ASN : amide:sc=-0.00753 X(o=-0.0075,f=-0.11) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 157:sc= -0.032 (180deg=-0.531) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.696 4.848 -4.100 1.00 1.43 N ATOM 201 CA GLU A 15 -8.531 4.157 -3.594 1.00 0.89 C ATOM 202 C GLU A 15 -7.348 5.131 -3.547 1.00 0.85 C ATOM 203 O GLU A 15 -7.143 5.932 -4.463 1.00 0.93 O ATOM 204 CB GLU A 15 -8.228 2.962 -4.507 1.00 0.90 C ATOM 205 CG GLU A 15 -8.355 3.333 -5.990 1.00 1.80 C ATOM 206 CD GLU A 15 -7.813 2.189 -6.849 1.00 2.25 C ATOM 207 OE1 GLU A 15 -6.570 2.058 -6.899 1.00 2.97 O ATOM 208 OE2 GLU A 15 -8.642 1.420 -7.381 1.00 2.73 O ATOM 0 HA GLU A 15 -8.711 3.788 -2.584 1.00 0.89 H new ATOM 0 HB2 GLU A 15 -7.220 2.599 -4.308 1.00 0.90 H new ATOM 0 HB3 GLU A 15 -8.912 2.145 -4.276 1.00 0.90 H new ATOM 0 HG2 GLU A 15 -9.398 3.527 -6.240 1.00 1.80 H new ATOM 0 HG3 GLU A 15 -7.802 4.250 -6.195 1.00 1.80 H new ATOM 215 N LYS A 16 -6.549 5.063 -2.481 1.00 0.87 N ATOM 216 CA LYS A 16 -5.288 5.789 -2.383 1.00 0.93 C ATOM 217 C LYS A 16 -4.204 4.962 -1.688 1.00 0.85 C ATOM 218 O LYS A 16 -4.481 4.139 -0.819 1.00 0.99 O ATOM 219 CB LYS A 16 -5.459 7.139 -1.678 1.00 1.13 C ATOM 220 CG LYS A 16 -6.270 7.052 -0.399 1.00 1.32 C ATOM 221 CD LYS A 16 -5.916 8.220 0.525 1.00 1.24 C ATOM 222 CE LYS A 16 -6.110 9.539 -0.226 1.00 1.36 C ATOM 223 NZ LYS A 16 -5.800 10.708 0.612 1.00 2.05 N ATOM 0 H LYS A 16 -6.762 4.499 -1.658 1.00 0.87 H new ATOM 0 HA LYS A 16 -4.964 5.979 -3.406 1.00 0.93 H new ATOM 0 HB2 LYS A 16 -4.475 7.548 -1.448 1.00 1.13 H new ATOM 0 HB3 LYS A 16 -5.943 7.838 -2.360 1.00 1.13 H new ATOM 0 HG2 LYS A 16 -7.335 7.071 -0.632 1.00 1.32 H new ATOM 0 HG3 LYS A 16 -6.071 6.106 0.104 1.00 1.32 H new ATOM 0 HD2 LYS A 16 -6.546 8.199 1.414 1.00 1.24 H new ATOM 0 HD3 LYS A 16 -4.884 8.130 0.864 1.00 1.24 H new ATOM 0 HE2 LYS A 16 -5.472 9.549 -1.110 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -7.140 9.608 -0.575 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -5.946 11.578 0.061 1.00 2.05 H new ATOM 0 HZ2 LYS A 16 -6.425 10.715 1.443 1.00 2.05 H new ATOM 0 HZ3 LYS A 16 -4.809 10.658 0.925 1.00 2.05 H new ATOM 237 N CYS A 17 -2.960 5.242 -2.070 1.00 0.68 N ATOM 238 CA CYS A 17 -1.720 4.790 -1.460 1.00 0.62 C ATOM 239 C CYS A 17 -1.636 5.414 -0.060 1.00 0.63 C ATOM 240 O CYS A 17 -1.827 6.619 0.067 1.00 0.85 O ATOM 241 CB CYS A 17 -0.620 5.374 -2.362 1.00 0.56 C ATOM 242 SG CYS A 17 1.071 4.803 -2.007 1.00 0.64 S ATOM 0 H CYS A 17 -2.783 5.838 -2.878 1.00 0.68 H new ATOM 0 HA CYS A 17 -1.638 3.707 -1.367 1.00 0.62 H new ATOM 0 HB2 CYS A 17 -0.857 5.131 -3.398 1.00 0.56 H new ATOM 0 HB3 CYS A 17 -0.643 6.460 -2.276 1.00 0.56 H new ATOM 0 HG CYS A 17 1.920 5.506 -2.696 1.00 0.64 H new ATOM 247 N THR A 18 -1.318 4.649 0.991 1.00 0.60 N ATOM 248 CA THR A 18 -1.132 5.243 2.317 1.00 0.62 C ATOM 249 C THR A 18 0.286 5.792 2.483 1.00 0.57 C ATOM 250 O THR A 18 0.538 6.593 3.374 1.00 0.62 O ATOM 251 CB THR A 18 -1.506 4.254 3.433 1.00 0.68 C ATOM 252 OG1 THR A 18 -1.963 4.917 4.591 1.00 0.76 O ATOM 253 CG2 THR A 18 -0.327 3.378 3.850 1.00 0.69 C ATOM 0 H THR A 18 -1.187 3.638 0.951 1.00 0.60 H new ATOM 0 HA THR A 18 -1.814 6.089 2.404 1.00 0.62 H new ATOM 0 HB THR A 18 -2.298 3.636 3.011 1.00 0.68 H new ATOM 0 HG1 THR A 18 -2.192 4.256 5.277 1.00 0.76 H new ATOM 0 HG21 THR A 18 -0.642 2.697 4.640 1.00 0.69 H new ATOM 0 HG22 THR A 18 0.020 2.803 2.992 1.00 0.69 H new ATOM 0 HG23 THR A 18 0.483 4.009 4.216 1.00 0.69 H new ATOM 261 N ILE A 19 1.241 5.334 1.670 1.00 0.52 N ATOM 262 CA ILE A 19 2.642 5.649 1.866 1.00 0.49 C ATOM 263 C ILE A 19 2.921 7.042 1.306 1.00 0.51 C ATOM 264 O ILE A 19 3.415 7.909 2.020 1.00 0.56 O ATOM 265 CB ILE A 19 3.470 4.537 1.214 1.00 0.47 C ATOM 266 CG1 ILE A 19 3.347 3.264 2.068 1.00 0.48 C ATOM 267 CG2 ILE A 19 4.938 4.943 1.094 1.00 0.49 C ATOM 268 CD1 ILE A 19 3.581 2.016 1.226 1.00 0.54 C ATOM 0 H ILE A 19 1.057 4.738 0.863 1.00 0.52 H new ATOM 0 HA ILE A 19 2.919 5.684 2.920 1.00 0.49 H new ATOM 0 HB ILE A 19 3.091 4.355 0.209 1.00 0.47 H new ATOM 0 HG12 ILE A 19 4.070 3.298 2.883 1.00 0.48 H new ATOM 0 HG13 ILE A 19 2.357 3.220 2.522 1.00 0.48 H new ATOM 0 HG21 ILE A 19 5.502 4.135 0.628 1.00 0.49 H new ATOM 0 HG22 ILE A 19 5.018 5.842 0.482 1.00 0.49 H new ATOM 0 HG23 ILE A 19 5.343 5.142 2.086 1.00 0.49 H new ATOM 0 HD11 ILE A 19 3.488 1.130 1.855 1.00 0.54 H new ATOM 0 HD12 ILE A 19 2.841 1.973 0.426 1.00 0.54 H new ATOM 0 HD13 ILE A 19 4.581 2.051 0.794 1.00 0.54 H new ATOM 280 N CYS A 20 2.604 7.260 0.027 1.00 0.52 N ATOM 281 CA CYS A 20 2.768 8.563 -0.608 1.00 0.55 C ATOM 282 C CYS A 20 1.508 9.423 -0.425 1.00 0.57 C ATOM 283 O CYS A 20 1.494 10.573 -0.854 1.00 0.60 O ATOM 284 CB CYS A 20 3.057 8.351 -2.099 1.00 0.78 C ATOM 285 SG CYS A 20 1.726 7.405 -2.884 1.00 1.25 S ATOM 0 H CYS A 20 2.229 6.541 -0.591 1.00 0.52 H new ATOM 0 HA CYS A 20 3.600 9.090 -0.141 1.00 0.55 H new ATOM 0 HB2 CYS A 20 3.164 9.316 -2.594 1.00 0.78 H new ATOM 0 HB3 CYS A 20 4.004 7.824 -2.219 1.00 0.78 H new ATOM 0 HG CYS A 20 1.389 6.411 -2.117 1.00 1.25 H new ATOM 290 N LEU A 21 0.456 8.879 0.202 1.00 0.65 N ATOM 291 CA LEU A 21 -0.814 9.552 0.456 1.00 0.75 C ATOM 292 C LEU A 21 -1.366 10.253 -0.786 1.00 0.79 C ATOM 293 O LEU A 21 -1.888 11.362 -0.694 1.00 0.90 O ATOM 294 CB LEU A 21 -0.698 10.463 1.690 1.00 0.79 C ATOM 295 CG LEU A 21 -0.422 9.653 2.967 1.00 0.84 C ATOM 296 CD1 LEU A 21 -0.007 10.577 4.109 1.00 0.93 C ATOM 297 CD2 LEU A 21 -1.661 8.867 3.417 1.00 0.96 C ATOM 0 H LEU A 21 0.472 7.923 0.557 1.00 0.65 H new ATOM 0 HA LEU A 21 -1.563 8.796 0.692 1.00 0.75 H new ATOM 0 HB2 LEU A 21 0.104 11.185 1.536 1.00 0.79 H new ATOM 0 HB3 LEU A 21 -1.620 11.032 1.811 1.00 0.79 H new ATOM 0 HG LEU A 21 0.382 8.956 2.730 1.00 0.84 H new ATOM 0 HD11 LEU A 21 0.184 9.986 5.004 1.00 0.93 H new ATOM 0 HD12 LEU A 21 0.898 11.116 3.830 1.00 0.93 H new ATOM 0 HD13 LEU A 21 -0.807 11.290 4.309 1.00 0.93 H new ATOM 0 HD21 LEU A 21 -1.427 8.307 4.322 1.00 0.96 H new ATOM 0 HD22 LEU A 21 -2.478 9.560 3.619 1.00 0.96 H new ATOM 0 HD23 LEU A 21 -1.959 8.175 2.629 1.00 0.96 H new ATOM 309 N SER A 22 -1.348 9.568 -1.933 1.00 0.80 N ATOM 310 CA SER A 22 -1.968 10.051 -3.157 1.00 0.80 C ATOM 311 C SER A 22 -3.061 9.075 -3.571 1.00 0.68 C ATOM 312 O SER A 22 -2.957 7.878 -3.311 1.00 0.67 O ATOM 313 CB SER A 22 -0.918 10.217 -4.266 1.00 0.97 C ATOM 314 OG SER A 22 -0.593 8.989 -4.896 1.00 2.83 O ATOM 0 H SER A 22 -0.899 8.658 -2.033 1.00 0.80 H new ATOM 0 HA SER A 22 -2.412 11.031 -2.984 1.00 0.80 H new ATOM 0 HB2 SER A 22 -1.292 10.917 -5.013 1.00 0.97 H new ATOM 0 HB3 SER A 22 -0.014 10.655 -3.843 1.00 0.97 H new ATOM 0 HG SER A 22 0.067 8.508 -4.354 1.00 2.83 H new ATOM 320 N ILE A 23 -4.079 9.566 -4.274 1.00 0.70 N ATOM 321 CA ILE A 23 -5.018 8.725 -4.985 1.00 0.71 C ATOM 322 C ILE A 23 -4.235 7.934 -6.039 1.00 0.64 C ATOM 323 O ILE A 23 -3.120 8.314 -6.414 1.00 0.59 O ATOM 324 CB ILE A 23 -6.095 9.646 -5.595 1.00 0.81 C ATOM 325 CG1 ILE A 23 -6.985 10.261 -4.500 1.00 0.94 C ATOM 326 CG2 ILE A 23 -6.956 8.945 -6.641 1.00 0.86 C ATOM 327 CD1 ILE A 23 -8.066 9.301 -3.996 1.00 1.83 C ATOM 0 H ILE A 23 -4.270 10.564 -4.362 1.00 0.70 H new ATOM 0 HA ILE A 23 -5.521 8.004 -4.341 1.00 0.71 H new ATOM 0 HB ILE A 23 -5.555 10.443 -6.106 1.00 0.81 H new ATOM 0 HG12 ILE A 23 -6.360 10.567 -3.661 1.00 0.94 H new ATOM 0 HG13 ILE A 23 -7.460 11.162 -4.889 1.00 0.94 H new ATOM 0 HG21 ILE A 23 -7.694 9.645 -7.033 1.00 0.86 H new ATOM 0 HG22 ILE A 23 -6.323 8.591 -7.455 1.00 0.86 H new ATOM 0 HG23 ILE A 23 -7.466 8.097 -6.184 1.00 0.86 H new ATOM 0 HD11 ILE A 23 -8.660 9.793 -3.226 1.00 1.83 H new ATOM 0 HD12 ILE A 23 -8.713 9.014 -4.825 1.00 1.83 H new ATOM 0 HD13 ILE A 23 -7.596 8.411 -3.578 1.00 1.83 H new ATOM 339 N LEU A 24 -4.823 6.821 -6.470 1.00 0.69 N ATOM 340 CA LEU A 24 -4.307 5.919 -7.484 1.00 0.66 C ATOM 341 C LEU A 24 -5.096 6.139 -8.781 1.00 0.72 C ATOM 342 O LEU A 24 -5.661 7.206 -8.998 1.00 0.78 O ATOM 343 CB LEU A 24 -4.488 4.503 -6.918 1.00 0.65 C ATOM 344 CG LEU A 24 -3.706 4.303 -5.615 1.00 0.65 C ATOM 345 CD1 LEU A 24 -4.226 3.083 -4.880 1.00 0.64 C ATOM 346 CD2 LEU A 24 -2.223 4.169 -5.899 1.00 0.62 C ATOM 0 H LEU A 24 -5.721 6.512 -6.098 1.00 0.69 H new ATOM 0 HA LEU A 24 -3.256 6.087 -7.720 1.00 0.66 H new ATOM 0 HB2 LEU A 24 -5.547 4.317 -6.738 1.00 0.65 H new ATOM 0 HB3 LEU A 24 -4.157 3.772 -7.656 1.00 0.65 H new ATOM 0 HG LEU A 24 -3.850 5.178 -4.981 1.00 0.65 H new ATOM 0 HD11 LEU A 24 -3.665 2.949 -3.955 1.00 0.64 H new ATOM 0 HD12 LEU A 24 -5.282 3.221 -4.647 1.00 0.64 H new ATOM 0 HD13 LEU A 24 -4.106 2.201 -5.509 1.00 0.64 H new ATOM 0 HD21 LEU A 24 -1.684 4.028 -4.962 1.00 0.62 H new ATOM 0 HD22 LEU A 24 -2.053 3.310 -6.548 1.00 0.62 H new ATOM 0 HD23 LEU A 24 -1.864 5.073 -6.391 1.00 0.62 H new ATOM 358 N GLU A 25 -5.184 5.140 -9.648 1.00 0.74 N ATOM 359 CA GLU A 25 -6.148 5.119 -10.737 1.00 0.81 C ATOM 360 C GLU A 25 -6.525 3.672 -11.066 1.00 0.81 C ATOM 361 O GLU A 25 -5.876 2.732 -10.605 1.00 0.87 O ATOM 362 CB GLU A 25 -5.602 5.853 -11.971 1.00 0.85 C ATOM 363 CG GLU A 25 -4.423 5.134 -12.640 1.00 0.86 C ATOM 364 CD GLU A 25 -3.944 5.871 -13.898 1.00 1.02 C ATOM 365 OE1 GLU A 25 -3.654 5.182 -14.902 1.00 2.06 O ATOM 366 OE2 GLU A 25 -3.869 7.120 -13.852 1.00 1.28 O ATOM 0 H GLU A 25 -4.584 4.316 -9.614 1.00 0.74 H new ATOM 0 HA GLU A 25 -7.048 5.647 -10.423 1.00 0.81 H new ATOM 0 HB2 GLU A 25 -6.405 5.971 -12.698 1.00 0.85 H new ATOM 0 HB3 GLU A 25 -5.287 6.855 -11.678 1.00 0.85 H new ATOM 0 HG2 GLU A 25 -3.599 5.051 -11.932 1.00 0.86 H new ATOM 0 HG3 GLU A 25 -4.719 4.119 -12.904 1.00 0.86 H new ATOM 373 N GLU A 26 -7.564 3.494 -11.883 1.00 0.83 N ATOM 374 CA GLU A 26 -8.030 2.172 -12.273 1.00 0.84 C ATOM 375 C GLU A 26 -6.920 1.425 -13.015 1.00 0.85 C ATOM 376 O GLU A 26 -6.383 1.918 -14.004 1.00 1.11 O ATOM 377 CB GLU A 26 -9.301 2.313 -13.128 1.00 1.05 C ATOM 378 CG GLU A 26 -9.834 0.988 -13.695 1.00 1.14 C ATOM 379 CD GLU A 26 -10.182 -0.032 -12.608 1.00 1.92 C ATOM 380 OE1 GLU A 26 -11.391 -0.311 -12.444 1.00 2.58 O ATOM 381 OE2 GLU A 26 -9.227 -0.537 -11.978 1.00 3.31 O ATOM 0 H GLU A 26 -8.101 4.261 -12.289 1.00 0.83 H new ATOM 0 HA GLU A 26 -8.281 1.586 -11.389 1.00 0.84 H new ATOM 0 HB2 GLU A 26 -10.081 2.776 -12.524 1.00 1.05 H new ATOM 0 HB3 GLU A 26 -9.094 2.991 -13.956 1.00 1.05 H new ATOM 0 HG2 GLU A 26 -10.721 1.187 -14.296 1.00 1.14 H new ATOM 0 HG3 GLU A 26 -9.087 0.558 -14.363 1.00 1.14 H new ATOM 388 N GLY A 27 -6.590 0.221 -12.545 1.00 1.03 N ATOM 389 CA GLY A 27 -5.615 -0.647 -13.183 1.00 1.27 C ATOM 390 C GLY A 27 -4.173 -0.157 -13.051 1.00 1.10 C ATOM 391 O GLY A 27 -3.335 -0.546 -13.863 1.00 1.28 O ATOM 0 H GLY A 27 -7.000 -0.178 -11.701 1.00 1.03 H new ATOM 0 HA2 GLY A 27 -5.691 -1.644 -12.749 1.00 1.27 H new ATOM 0 HA3 GLY A 27 -5.862 -0.740 -14.241 1.00 1.27 H new ATOM 395 N GLU A 28 -3.854 0.663 -12.044 1.00 0.92 N ATOM 396 CA GLU A 28 -2.490 1.114 -11.820 1.00 0.80 C ATOM 397 C GLU A 28 -1.623 -0.037 -11.295 1.00 0.70 C ATOM 398 O GLU A 28 -2.113 -1.072 -10.842 1.00 0.73 O ATOM 399 CB GLU A 28 -2.512 2.292 -10.832 1.00 0.79 C ATOM 400 CG GLU A 28 -1.221 3.124 -10.864 1.00 1.01 C ATOM 401 CD GLU A 28 -1.280 4.366 -9.971 1.00 1.31 C ATOM 402 OE1 GLU A 28 -0.357 5.204 -10.081 1.00 2.32 O ATOM 403 OE2 GLU A 28 -2.170 4.445 -9.099 1.00 2.57 O ATOM 0 H GLU A 28 -4.530 1.025 -11.372 1.00 0.92 H new ATOM 0 HA GLU A 28 -2.052 1.448 -12.761 1.00 0.80 H new ATOM 0 HB2 GLU A 28 -3.360 2.937 -11.063 1.00 0.79 H new ATOM 0 HB3 GLU A 28 -2.667 1.910 -9.823 1.00 0.79 H new ATOM 0 HG2 GLU A 28 -0.386 2.498 -10.550 1.00 1.01 H new ATOM 0 HG3 GLU A 28 -1.020 3.432 -11.890 1.00 1.01 H new ATOM 410 N ASP A 29 -0.308 0.151 -11.316 1.00 0.67 N ATOM 411 CA ASP A 29 0.640 -0.753 -10.690 1.00 0.60 C ATOM 412 C ASP A 29 0.514 -0.620 -9.172 1.00 0.51 C ATOM 413 O ASP A 29 1.103 0.265 -8.546 1.00 0.60 O ATOM 414 CB ASP A 29 2.075 -0.432 -11.121 1.00 0.70 C ATOM 415 CG ASP A 29 2.234 -0.335 -12.634 1.00 1.49 C ATOM 416 OD1 ASP A 29 1.849 0.729 -13.170 1.00 2.34 O ATOM 417 OD2 ASP A 29 2.735 -1.318 -13.225 1.00 2.38 O ATOM 0 H ASP A 29 0.132 0.948 -11.776 1.00 0.67 H new ATOM 0 HA ASP A 29 0.417 -1.773 -11.001 1.00 0.60 H new ATOM 0 HB2 ASP A 29 2.383 0.510 -10.668 1.00 0.70 H new ATOM 0 HB3 ASP A 29 2.744 -1.203 -10.739 1.00 0.70 H new ATOM 422 N VAL A 30 -0.239 -1.522 -8.551 1.00 0.44 N ATOM 423 CA VAL A 30 -0.456 -1.553 -7.116 1.00 0.45 C ATOM 424 C VAL A 30 -0.350 -3.006 -6.671 1.00 0.43 C ATOM 425 O VAL A 30 -0.526 -3.927 -7.470 1.00 0.73 O ATOM 426 CB VAL A 30 -1.808 -0.909 -6.742 1.00 0.56 C ATOM 427 CG1 VAL A 30 -1.790 0.609 -6.942 1.00 0.75 C ATOM 428 CG2 VAL A 30 -2.979 -1.483 -7.544 1.00 0.69 C ATOM 0 H VAL A 30 -0.726 -2.268 -9.047 1.00 0.44 H new ATOM 0 HA VAL A 30 0.297 -0.962 -6.595 1.00 0.45 H new ATOM 0 HB VAL A 30 -1.952 -1.143 -5.687 1.00 0.56 H new ATOM 0 HG11 VAL A 30 -2.760 1.024 -6.668 1.00 0.75 H new ATOM 0 HG12 VAL A 30 -1.016 1.050 -6.314 1.00 0.75 H new ATOM 0 HG13 VAL A 30 -1.581 0.836 -7.987 1.00 0.75 H new ATOM 0 HG21 VAL A 30 -3.904 -0.993 -7.239 1.00 0.69 H new ATOM 0 HG22 VAL A 30 -2.811 -1.311 -8.607 1.00 0.69 H new ATOM 0 HG23 VAL A 30 -3.057 -2.554 -7.358 1.00 0.69 H new ATOM 438 N ARG A 31 -0.009 -3.229 -5.407 1.00 0.59 N ATOM 439 CA ARG A 31 0.056 -4.533 -4.785 1.00 0.49 C ATOM 440 C ARG A 31 -0.947 -4.505 -3.643 1.00 0.49 C ATOM 441 O ARG A 31 -1.410 -3.438 -3.238 1.00 0.67 O ATOM 442 CB ARG A 31 1.487 -4.818 -4.283 1.00 0.62 C ATOM 443 CG ARG A 31 2.226 -5.803 -5.193 1.00 1.00 C ATOM 444 CD ARG A 31 1.826 -7.256 -4.913 1.00 1.54 C ATOM 445 NE ARG A 31 1.571 -7.992 -6.159 1.00 2.76 N ATOM 446 CZ ARG A 31 1.414 -9.319 -6.258 1.00 3.65 C ATOM 447 NH1 ARG A 31 1.139 -9.867 -7.443 1.00 5.15 N ATOM 448 NH2 ARG A 31 1.526 -10.091 -5.177 1.00 3.52 N ATOM 0 H ARG A 31 0.238 -2.473 -4.768 1.00 0.59 H new ATOM 0 HA ARG A 31 -0.186 -5.331 -5.487 1.00 0.49 H new ATOM 0 HB2 ARG A 31 2.046 -3.884 -4.230 1.00 0.62 H new ATOM 0 HB3 ARG A 31 1.443 -5.221 -3.271 1.00 0.62 H new ATOM 0 HG2 ARG A 31 2.014 -5.563 -6.235 1.00 1.00 H new ATOM 0 HG3 ARG A 31 3.301 -5.690 -5.053 1.00 1.00 H new ATOM 0 HD2 ARG A 31 2.618 -7.751 -4.352 1.00 1.54 H new ATOM 0 HD3 ARG A 31 0.933 -7.275 -4.288 1.00 1.54 H new ATOM 0 HE ARG A 31 1.508 -7.448 -7.019 1.00 2.76 H new ATOM 0 HH11 ARG A 31 1.049 -9.276 -8.270 1.00 5.15 H new ATOM 0 HH12 ARG A 31 1.019 -10.877 -7.522 1.00 5.15 H new ATOM 0 HH21 ARG A 31 1.732 -9.672 -4.270 1.00 3.52 H new ATOM 0 HH22 ARG A 31 1.406 -11.101 -5.257 1.00 3.52 H new ATOM 462 N ARG A 32 -1.272 -5.679 -3.113 1.00 0.49 N ATOM 463 CA ARG A 32 -2.272 -5.831 -2.078 1.00 0.56 C ATOM 464 C ARG A 32 -1.603 -6.607 -0.962 1.00 0.53 C ATOM 465 O ARG A 32 -0.904 -7.578 -1.240 1.00 0.76 O ATOM 466 CB ARG A 32 -3.485 -6.560 -2.667 1.00 0.78 C ATOM 467 CG ARG A 32 -4.806 -6.230 -1.964 1.00 1.54 C ATOM 468 CD ARG A 32 -4.861 -6.647 -0.486 1.00 0.63 C ATOM 469 NE ARG A 32 -6.149 -7.282 -0.163 1.00 1.23 N ATOM 470 CZ ARG A 32 -6.451 -8.571 -0.368 1.00 2.13 C ATOM 471 NH1 ARG A 32 -7.673 -9.022 -0.084 1.00 2.76 N ATOM 472 NH2 ARG A 32 -5.538 -9.404 -0.869 1.00 3.20 N ATOM 0 H ARG A 32 -0.840 -6.558 -3.397 1.00 0.49 H new ATOM 0 HA ARG A 32 -2.639 -4.882 -1.688 1.00 0.56 H new ATOM 0 HB2 ARG A 32 -3.573 -6.305 -3.723 1.00 0.78 H new ATOM 0 HB3 ARG A 32 -3.313 -7.635 -2.612 1.00 0.78 H new ATOM 0 HG2 ARG A 32 -4.981 -5.156 -2.033 1.00 1.54 H new ATOM 0 HG3 ARG A 32 -5.620 -6.721 -2.498 1.00 1.54 H new ATOM 0 HD2 ARG A 32 -4.047 -7.338 -0.269 1.00 0.63 H new ATOM 0 HD3 ARG A 32 -4.714 -5.772 0.148 1.00 0.63 H new ATOM 0 HE ARG A 32 -6.871 -6.692 0.251 1.00 1.23 H new ATOM 0 HH11 ARG A 32 -8.377 -8.386 0.289 1.00 2.76 H new ATOM 0 HH12 ARG A 32 -7.903 -10.003 -0.240 1.00 2.76 H new ATOM 0 HH21 ARG A 32 -4.605 -9.061 -1.098 1.00 3.20 H new ATOM 0 HH22 ARG A 32 -5.772 -10.385 -1.023 1.00 3.20 H new ATOM 486 N LEU A 33 -1.812 -6.183 0.279 1.00 0.52 N ATOM 487 CA LEU A 33 -1.180 -6.741 1.451 1.00 0.51 C ATOM 488 C LEU A 33 -2.260 -7.385 2.304 1.00 0.53 C ATOM 489 O LEU A 33 -3.435 -7.023 2.187 1.00 0.59 O ATOM 490 CB LEU A 33 -0.337 -5.675 2.181 1.00 0.49 C ATOM 491 CG LEU A 33 -0.690 -4.208 1.883 1.00 0.58 C ATOM 492 CD1 LEU A 33 -0.041 -3.314 2.945 1.00 0.82 C ATOM 493 CD2 LEU A 33 -0.162 -3.682 0.539 1.00 0.77 C ATOM 0 H LEU A 33 -2.448 -5.416 0.496 1.00 0.52 H new ATOM 0 HA LEU A 33 -0.464 -7.519 1.186 1.00 0.51 H new ATOM 0 HB2 LEU A 33 -0.432 -5.839 3.254 1.00 0.49 H new ATOM 0 HB3 LEU A 33 0.711 -5.834 1.926 1.00 0.49 H new ATOM 0 HG LEU A 33 -1.779 -4.177 1.870 1.00 0.58 H new ATOM 0 HD11 LEU A 33 -0.286 -2.271 2.742 1.00 0.82 H new ATOM 0 HD12 LEU A 33 -0.416 -3.589 3.931 1.00 0.82 H new ATOM 0 HD13 LEU A 33 1.041 -3.444 2.919 1.00 0.82 H new ATOM 0 HD21 LEU A 33 -0.458 -2.641 0.414 1.00 0.77 H new ATOM 0 HD22 LEU A 33 0.925 -3.754 0.522 1.00 0.77 H new ATOM 0 HD23 LEU A 33 -0.578 -4.278 -0.274 1.00 0.77 H new ATOM 505 N PRO A 34 -1.880 -8.365 3.139 1.00 0.50 N ATOM 506 CA PRO A 34 -2.831 -9.221 3.830 1.00 0.56 C ATOM 507 C PRO A 34 -3.721 -8.392 4.745 1.00 0.62 C ATOM 508 O PRO A 34 -4.869 -8.746 4.998 1.00 0.72 O ATOM 509 CB PRO A 34 -1.997 -10.253 4.591 1.00 0.63 C ATOM 510 CG PRO A 34 -0.619 -9.610 4.735 1.00 0.59 C ATOM 511 CD PRO A 34 -0.512 -8.632 3.566 1.00 0.53 C ATOM 0 HA PRO A 34 -3.509 -9.727 3.142 1.00 0.56 H new ATOM 0 HB2 PRO A 34 -2.434 -10.475 5.565 1.00 0.63 H new ATOM 0 HB3 PRO A 34 -1.939 -11.195 4.046 1.00 0.63 H new ATOM 0 HG2 PRO A 34 -0.522 -9.094 5.690 1.00 0.59 H new ATOM 0 HG3 PRO A 34 0.172 -10.359 4.696 1.00 0.59 H new ATOM 0 HD2 PRO A 34 -0.012 -7.713 3.871 1.00 0.53 H new ATOM 0 HD3 PRO A 34 0.074 -9.059 2.752 1.00 0.53 H new ATOM 519 N CYS A 35 -3.219 -7.236 5.177 1.00 0.62 N ATOM 520 CA CYS A 35 -3.888 -6.308 6.059 1.00 0.70 C ATOM 521 C CYS A 35 -4.833 -5.366 5.296 1.00 0.87 C ATOM 522 O CYS A 35 -4.912 -4.175 5.662 1.00 1.32 O ATOM 523 CB CYS A 35 -2.742 -5.548 6.725 1.00 0.79 C ATOM 524 SG CYS A 35 -2.084 -4.285 5.602 1.00 2.19 S ATOM 0 H CYS A 35 -2.290 -6.915 4.903 1.00 0.62 H new ATOM 0 HA CYS A 35 -4.531 -6.811 6.781 1.00 0.70 H new ATOM 0 HB2 CYS A 35 -3.094 -5.079 7.644 1.00 0.79 H new ATOM 0 HB3 CYS A 35 -1.950 -6.243 7.005 1.00 0.79 H new ATOM 529 N MET A 36 -5.472 -5.923 4.252 1.00 0.76 N ATOM 530 CA MET A 36 -6.444 -5.370 3.319 1.00 0.80 C ATOM 531 C MET A 36 -6.131 -3.931 2.971 1.00 0.78 C ATOM 532 O MET A 36 -6.901 -3.012 3.232 1.00 1.29 O ATOM 533 CB MET A 36 -7.893 -5.583 3.772 1.00 0.94 C ATOM 534 CG MET A 36 -8.227 -7.074 3.873 1.00 1.74 C ATOM 535 SD MET A 36 -10.007 -7.415 3.807 1.00 2.48 S ATOM 536 CE MET A 36 -10.180 -8.517 5.233 1.00 3.77 C ATOM 0 H MET A 36 -5.287 -6.899 4.022 1.00 0.76 H new ATOM 0 HA MET A 36 -6.351 -5.937 2.393 1.00 0.80 H new ATOM 0 HB2 MET A 36 -8.048 -5.106 4.740 1.00 0.94 H new ATOM 0 HB3 MET A 36 -8.572 -5.102 3.067 1.00 0.94 H new ATOM 0 HG2 MET A 36 -7.732 -7.606 3.061 1.00 1.74 H new ATOM 0 HG3 MET A 36 -7.823 -7.468 4.806 1.00 1.74 H new ATOM 0 HE1 MET A 36 -11.222 -8.821 5.334 1.00 3.77 H new ATOM 0 HE2 MET A 36 -9.557 -9.400 5.088 1.00 3.77 H new ATOM 0 HE3 MET A 36 -9.865 -7.995 6.137 1.00 3.77 H new ATOM 546 N HIS A 37 -4.992 -3.764 2.312 1.00 0.67 N ATOM 547 CA HIS A 37 -4.563 -2.473 1.817 1.00 0.68 C ATOM 548 C HIS A 37 -4.015 -2.620 0.399 1.00 0.66 C ATOM 549 O HIS A 37 -3.562 -3.702 0.027 1.00 0.97 O ATOM 550 CB HIS A 37 -3.542 -1.900 2.799 1.00 0.75 C ATOM 551 CG HIS A 37 -4.182 -1.045 3.862 1.00 0.87 C ATOM 552 ND1 HIS A 37 -4.263 -1.316 5.231 1.00 0.93 N ATOM 553 CD2 HIS A 37 -4.803 0.148 3.608 1.00 1.14 C ATOM 554 CE1 HIS A 37 -4.918 -0.275 5.766 1.00 1.13 C ATOM 555 NE2 HIS A 37 -5.250 0.623 4.819 1.00 1.25 N ATOM 0 H HIS A 37 -4.343 -4.524 2.108 1.00 0.67 H new ATOM 0 HA HIS A 37 -5.397 -1.774 1.753 1.00 0.68 H new ATOM 0 HB2 HIS A 37 -2.999 -2.718 3.273 1.00 0.75 H new ATOM 0 HB3 HIS A 37 -2.810 -1.306 2.252 1.00 0.75 H new ATOM 0 HD1 HIS A 37 -3.900 -2.134 5.720 1.00 0.93 H new ATOM 0 HD2 HIS A 37 -4.919 0.623 2.645 1.00 1.14 H new ATOM 0 HE1 HIS A 37 -5.148 -0.171 6.816 1.00 1.13 H new ATOM 563 N LEU A 38 -4.086 -1.541 -0.389 1.00 0.73 N ATOM 564 CA LEU A 38 -3.797 -1.510 -1.817 1.00 0.72 C ATOM 565 C LEU A 38 -2.911 -0.295 -2.066 1.00 0.75 C ATOM 566 O LEU A 38 -3.406 0.825 -2.001 1.00 0.96 O ATOM 567 CB LEU A 38 -5.119 -1.356 -2.587 1.00 0.81 C ATOM 568 CG LEU A 38 -4.916 -1.276 -4.110 1.00 1.19 C ATOM 569 CD1 LEU A 38 -5.175 -2.644 -4.745 1.00 1.98 C ATOM 570 CD2 LEU A 38 -5.863 -0.238 -4.708 1.00 1.91 C ATOM 0 H LEU A 38 -4.359 -0.627 -0.027 1.00 0.73 H new ATOM 0 HA LEU A 38 -3.300 -2.423 -2.146 1.00 0.72 H new ATOM 0 HB2 LEU A 38 -5.769 -2.200 -2.356 1.00 0.81 H new ATOM 0 HB3 LEU A 38 -5.630 -0.456 -2.245 1.00 0.81 H new ATOM 0 HG LEU A 38 -3.887 -0.979 -4.315 1.00 1.19 H new ATOM 0 HD11 LEU A 38 -5.029 -2.578 -5.823 1.00 1.98 H new ATOM 0 HD12 LEU A 38 -4.482 -3.375 -4.329 1.00 1.98 H new ATOM 0 HD13 LEU A 38 -6.199 -2.954 -4.536 1.00 1.98 H new ATOM 0 HD21 LEU A 38 -5.713 -0.187 -5.786 1.00 1.91 H new ATOM 0 HD22 LEU A 38 -6.894 -0.522 -4.498 1.00 1.91 H new ATOM 0 HD23 LEU A 38 -5.659 0.738 -4.267 1.00 1.91 H new ATOM 582 N PHE A 39 -1.616 -0.493 -2.312 1.00 0.65 N ATOM 583 CA PHE A 39 -0.632 0.587 -2.361 1.00 0.67 C ATOM 584 C PHE A 39 0.208 0.429 -3.628 1.00 0.61 C ATOM 585 O PHE A 39 0.307 -0.678 -4.145 1.00 0.80 O ATOM 586 CB PHE A 39 0.262 0.512 -1.111 1.00 0.78 C ATOM 587 CG PHE A 39 -0.401 0.669 0.253 1.00 0.94 C ATOM 588 CD1 PHE A 39 0.215 0.110 1.389 1.00 1.58 C ATOM 589 CD2 PHE A 39 -1.613 1.365 0.415 1.00 2.61 C ATOM 590 CE1 PHE A 39 -0.385 0.219 2.655 1.00 1.59 C ATOM 591 CE2 PHE A 39 -2.234 1.444 1.670 1.00 2.87 C ATOM 592 CZ PHE A 39 -1.622 0.866 2.792 1.00 1.52 C ATOM 0 H PHE A 39 -1.217 -1.416 -2.484 1.00 0.65 H new ATOM 0 HA PHE A 39 -1.130 1.556 -2.379 1.00 0.67 H new ATOM 0 HB2 PHE A 39 0.775 -0.450 -1.124 1.00 0.78 H new ATOM 0 HB3 PHE A 39 1.027 1.283 -1.201 1.00 0.78 H new ATOM 0 HD1 PHE A 39 1.157 -0.407 1.286 1.00 1.58 H new ATOM 0 HD2 PHE A 39 -2.071 1.844 -0.438 1.00 2.61 H new ATOM 0 HE1 PHE A 39 0.106 -0.196 3.523 1.00 1.59 H new ATOM 0 HE2 PHE A 39 -3.183 1.950 1.772 1.00 2.87 H new ATOM 0 HZ PHE A 39 -2.102 0.919 3.758 1.00 1.52 H new ATOM 602 N HIS A 40 0.829 1.496 -4.144 1.00 0.60 N ATOM 603 CA HIS A 40 1.629 1.398 -5.372 1.00 0.59 C ATOM 604 C HIS A 40 2.702 0.324 -5.246 1.00 0.55 C ATOM 605 O HIS A 40 3.365 0.255 -4.216 1.00 0.76 O ATOM 606 CB HIS A 40 2.380 2.698 -5.655 1.00 0.63 C ATOM 607 CG HIS A 40 1.544 3.855 -6.110 1.00 0.53 C ATOM 608 ND1 HIS A 40 1.453 5.079 -5.452 1.00 0.54 N ATOM 609 CD2 HIS A 40 0.888 3.924 -7.300 1.00 0.52 C ATOM 610 CE1 HIS A 40 0.733 5.873 -6.265 1.00 0.60 C ATOM 611 NE2 HIS A 40 0.383 5.202 -7.380 1.00 0.58 N ATOM 0 H HIS A 40 0.794 2.430 -3.735 1.00 0.60 H new ATOM 0 HA HIS A 40 0.922 1.167 -6.169 1.00 0.59 H new ATOM 0 HB2 HIS A 40 2.910 2.993 -4.749 1.00 0.63 H new ATOM 0 HB3 HIS A 40 3.135 2.500 -6.416 1.00 0.63 H new ATOM 0 HD2 HIS A 40 0.785 3.137 -8.032 1.00 0.52 H new ATOM 0 HE1 HIS A 40 0.473 6.900 -6.054 1.00 0.60 H new ATOM 0 HE2 HIS A 40 -0.165 5.578 -8.154 1.00 0.58 H new ATOM 619 N GLN A 41 2.989 -0.386 -6.340 1.00 0.46 N ATOM 620 CA GLN A 41 4.063 -1.370 -6.471 1.00 0.46 C ATOM 621 C GLN A 41 5.475 -0.764 -6.446 1.00 0.69 C ATOM 622 O GLN A 41 6.437 -1.431 -6.807 1.00 1.67 O ATOM 623 CB GLN A 41 3.839 -2.159 -7.775 1.00 0.60 C ATOM 624 CG GLN A 41 3.284 -3.537 -7.427 1.00 1.35 C ATOM 625 CD GLN A 41 3.065 -4.412 -8.659 1.00 1.22 C ATOM 626 OE1 GLN A 41 4.009 -4.947 -9.224 1.00 1.51 O ATOM 627 NE2 GLN A 41 1.824 -4.625 -9.077 1.00 1.38 N ATOM 0 H GLN A 41 2.451 -0.284 -7.201 1.00 0.46 H new ATOM 0 HA GLN A 41 4.017 -2.023 -5.599 1.00 0.46 H new ATOM 0 HB2 GLN A 41 3.145 -1.626 -8.424 1.00 0.60 H new ATOM 0 HB3 GLN A 41 4.776 -2.257 -8.323 1.00 0.60 H new ATOM 0 HG2 GLN A 41 3.971 -4.040 -6.747 1.00 1.35 H new ATOM 0 HG3 GLN A 41 2.339 -3.420 -6.897 1.00 1.35 H new ATOM 0 HE21 GLN A 41 1.041 -4.176 -8.601 1.00 1.38 H new ATOM 0 HE22 GLN A 41 1.652 -5.238 -9.874 1.00 1.38 H new ATOM 636 N VAL A 42 5.622 0.482 -5.998 1.00 0.55 N ATOM 637 CA VAL A 42 6.900 1.164 -5.888 1.00 0.47 C ATOM 638 C VAL A 42 7.021 1.678 -4.457 1.00 0.47 C ATOM 639 O VAL A 42 7.933 1.286 -3.733 1.00 0.44 O ATOM 640 CB VAL A 42 6.996 2.272 -6.952 1.00 0.53 C ATOM 641 CG1 VAL A 42 8.375 2.937 -6.927 1.00 0.84 C ATOM 642 CG2 VAL A 42 6.751 1.702 -8.354 1.00 0.78 C ATOM 0 H VAL A 42 4.834 1.054 -5.696 1.00 0.55 H new ATOM 0 HA VAL A 42 7.739 0.496 -6.083 1.00 0.47 H new ATOM 0 HB VAL A 42 6.231 3.013 -6.719 1.00 0.53 H new ATOM 0 HG11 VAL A 42 8.417 3.716 -7.688 1.00 0.84 H new ATOM 0 HG12 VAL A 42 8.548 3.379 -5.946 1.00 0.84 H new ATOM 0 HG13 VAL A 42 9.143 2.190 -7.130 1.00 0.84 H new ATOM 0 HG21 VAL A 42 6.824 2.503 -9.090 1.00 0.78 H new ATOM 0 HG22 VAL A 42 7.498 0.939 -8.572 1.00 0.78 H new ATOM 0 HG23 VAL A 42 5.756 1.258 -8.398 1.00 0.78 H new ATOM 652 N CYS A 43 6.052 2.487 -4.012 1.00 0.55 N ATOM 653 CA CYS A 43 5.975 2.947 -2.632 1.00 0.56 C ATOM 654 C CYS A 43 6.050 1.737 -1.694 1.00 0.52 C ATOM 655 O CYS A 43 6.863 1.689 -0.774 1.00 0.52 O ATOM 656 CB CYS A 43 4.636 3.672 -2.421 1.00 0.58 C ATOM 657 SG CYS A 43 4.376 4.989 -3.640 1.00 0.61 S ATOM 0 H CYS A 43 5.300 2.838 -4.605 1.00 0.55 H new ATOM 0 HA CYS A 43 6.800 3.627 -2.419 1.00 0.56 H new ATOM 0 HB2 CYS A 43 3.820 2.952 -2.486 1.00 0.58 H new ATOM 0 HB3 CYS A 43 4.608 4.096 -1.417 1.00 0.58 H new ATOM 0 HG CYS A 43 3.155 4.935 -4.084 1.00 0.61 H new ATOM 662 N VAL A 44 5.173 0.755 -1.916 1.00 0.54 N ATOM 663 CA VAL A 44 5.070 -0.395 -1.039 1.00 0.53 C ATOM 664 C VAL A 44 6.217 -1.377 -1.235 1.00 0.40 C ATOM 665 O VAL A 44 6.453 -2.211 -0.372 1.00 0.40 O ATOM 666 CB VAL A 44 3.708 -1.066 -1.195 1.00 0.73 C ATOM 667 CG1 VAL A 44 3.684 -2.110 -2.304 1.00 0.72 C ATOM 668 CG2 VAL A 44 3.352 -1.764 0.112 1.00 0.92 C ATOM 0 H VAL A 44 4.524 0.741 -2.703 1.00 0.54 H new ATOM 0 HA VAL A 44 5.153 -0.037 -0.013 1.00 0.53 H new ATOM 0 HB VAL A 44 2.994 -0.284 -1.453 1.00 0.73 H new ATOM 0 HG11 VAL A 44 2.690 -2.552 -2.366 1.00 0.72 H new ATOM 0 HG12 VAL A 44 3.931 -1.637 -3.254 1.00 0.72 H new ATOM 0 HG13 VAL A 44 4.414 -2.889 -2.086 1.00 0.72 H new ATOM 0 HG21 VAL A 44 2.380 -2.248 0.013 1.00 0.92 H new ATOM 0 HG22 VAL A 44 4.109 -2.514 0.342 1.00 0.92 H new ATOM 0 HG23 VAL A 44 3.312 -1.030 0.917 1.00 0.92 H new ATOM 678 N ASP A 45 6.917 -1.304 -2.363 1.00 0.39 N ATOM 679 CA ASP A 45 8.103 -2.119 -2.577 1.00 0.43 C ATOM 680 C ASP A 45 9.145 -1.715 -1.542 1.00 0.36 C ATOM 681 O ASP A 45 9.483 -2.490 -0.650 1.00 0.41 O ATOM 682 CB ASP A 45 8.628 -1.962 -4.006 1.00 0.54 C ATOM 683 CG ASP A 45 9.835 -2.868 -4.222 1.00 1.00 C ATOM 684 OD1 ASP A 45 10.877 -2.339 -4.664 1.00 1.80 O ATOM 685 OD2 ASP A 45 9.692 -4.074 -3.922 1.00 2.22 O ATOM 0 H ASP A 45 6.682 -0.688 -3.141 1.00 0.39 H new ATOM 0 HA ASP A 45 7.862 -3.175 -2.455 1.00 0.43 H new ATOM 0 HB2 ASP A 45 7.843 -2.212 -4.720 1.00 0.54 H new ATOM 0 HB3 ASP A 45 8.905 -0.924 -4.188 1.00 0.54 H new ATOM 690 N GLN A 46 9.590 -0.459 -1.589 1.00 0.41 N ATOM 691 CA GLN A 46 10.560 0.040 -0.622 1.00 0.55 C ATOM 692 C GLN A 46 10.024 -0.040 0.806 1.00 0.53 C ATOM 693 O GLN A 46 10.799 -0.212 1.744 1.00 0.63 O ATOM 694 CB GLN A 46 10.968 1.477 -0.978 1.00 0.69 C ATOM 695 CG GLN A 46 11.798 1.564 -2.269 1.00 0.76 C ATOM 696 CD GLN A 46 13.264 1.201 -2.037 1.00 1.80 C ATOM 697 OE1 GLN A 46 13.582 0.234 -1.360 1.00 3.17 O ATOM 698 NE2 GLN A 46 14.194 1.982 -2.573 1.00 2.10 N ATOM 0 H GLN A 46 9.294 0.226 -2.284 1.00 0.41 H new ATOM 0 HA GLN A 46 11.443 -0.597 -0.669 1.00 0.55 H new ATOM 0 HB2 GLN A 46 10.071 2.087 -1.088 1.00 0.69 H new ATOM 0 HB3 GLN A 46 11.543 1.900 -0.154 1.00 0.69 H new ATOM 0 HG2 GLN A 46 11.374 0.895 -3.018 1.00 0.76 H new ATOM 0 HG3 GLN A 46 11.735 2.575 -2.672 1.00 0.76 H new ATOM 0 HE21 GLN A 46 13.921 2.787 -3.137 1.00 2.10 H new ATOM 0 HE22 GLN A 46 15.182 1.777 -2.421 1.00 2.10 H new ATOM 707 N ALA A 47 8.711 0.061 1.002 1.00 0.48 N ATOM 708 CA ALA A 47 8.127 -0.144 2.316 1.00 0.52 C ATOM 709 C ALA A 47 8.425 -1.554 2.831 1.00 0.39 C ATOM 710 O ALA A 47 9.048 -1.715 3.872 1.00 0.46 O ATOM 711 CB ALA A 47 6.627 0.105 2.234 1.00 0.62 C ATOM 0 H ALA A 47 8.038 0.283 0.268 1.00 0.48 H new ATOM 0 HA ALA A 47 8.569 0.558 3.024 1.00 0.52 H new ATOM 0 HB1 ALA A 47 6.179 -0.046 3.216 1.00 0.62 H new ATOM 0 HB2 ALA A 47 6.445 1.129 1.906 1.00 0.62 H new ATOM 0 HB3 ALA A 47 6.181 -0.589 1.521 1.00 0.62 H new ATOM 717 N LEU A 48 7.975 -2.577 2.104 1.00 0.30 N ATOM 718 CA LEU A 48 8.097 -3.983 2.451 1.00 0.36 C ATOM 719 C LEU A 48 9.559 -4.347 2.689 1.00 0.42 C ATOM 720 O LEU A 48 9.880 -4.972 3.699 1.00 0.48 O ATOM 721 CB LEU A 48 7.437 -4.805 1.330 1.00 0.51 C ATOM 722 CG LEU A 48 7.341 -6.315 1.603 1.00 0.68 C ATOM 723 CD1 LEU A 48 6.182 -6.903 0.794 1.00 1.06 C ATOM 724 CD2 LEU A 48 8.613 -7.075 1.207 1.00 0.84 C ATOM 0 H LEU A 48 7.494 -2.435 1.216 1.00 0.30 H new ATOM 0 HA LEU A 48 7.583 -4.207 3.386 1.00 0.36 H new ATOM 0 HB2 LEU A 48 6.433 -4.417 1.159 1.00 0.51 H new ATOM 0 HB3 LEU A 48 7.999 -4.652 0.409 1.00 0.51 H new ATOM 0 HG LEU A 48 7.191 -6.429 2.677 1.00 0.68 H new ATOM 0 HD11 LEU A 48 6.111 -7.974 0.985 1.00 1.06 H new ATOM 0 HD12 LEU A 48 5.251 -6.419 1.088 1.00 1.06 H new ATOM 0 HD13 LEU A 48 6.358 -6.735 -0.269 1.00 1.06 H new ATOM 0 HD21 LEU A 48 8.485 -8.136 1.423 1.00 0.84 H new ATOM 0 HD22 LEU A 48 8.800 -6.942 0.141 1.00 0.84 H new ATOM 0 HD23 LEU A 48 9.459 -6.688 1.775 1.00 0.84 H new ATOM 736 N ILE A 49 10.459 -3.985 1.770 1.00 0.50 N ATOM 737 CA ILE A 49 11.869 -4.300 1.948 1.00 0.70 C ATOM 738 C ILE A 49 12.430 -3.596 3.185 1.00 0.74 C ATOM 739 O ILE A 49 13.279 -4.166 3.866 1.00 0.88 O ATOM 740 CB ILE A 49 12.692 -4.028 0.675 1.00 0.85 C ATOM 741 CG1 ILE A 49 12.966 -2.544 0.407 1.00 0.85 C ATOM 742 CG2 ILE A 49 12.056 -4.720 -0.540 1.00 0.87 C ATOM 743 CD1 ILE A 49 14.341 -2.114 0.931 1.00 1.10 C ATOM 0 H ILE A 49 10.237 -3.482 0.911 1.00 0.50 H new ATOM 0 HA ILE A 49 11.954 -5.372 2.124 1.00 0.70 H new ATOM 0 HB ILE A 49 13.675 -4.464 0.853 1.00 0.85 H new ATOM 0 HG12 ILE A 49 12.909 -2.352 -0.664 1.00 0.85 H new ATOM 0 HG13 ILE A 49 12.192 -1.940 0.881 1.00 0.85 H new ATOM 0 HG21 ILE A 49 12.653 -4.515 -1.429 1.00 0.87 H new ATOM 0 HG22 ILE A 49 12.019 -5.796 -0.368 1.00 0.87 H new ATOM 0 HG23 ILE A 49 11.045 -4.341 -0.687 1.00 0.87 H new ATOM 0 HD11 ILE A 49 14.496 -1.056 0.721 1.00 1.10 H new ATOM 0 HD12 ILE A 49 14.389 -2.281 2.007 1.00 1.10 H new ATOM 0 HD13 ILE A 49 15.117 -2.699 0.438 1.00 1.10 H new ATOM 755 N THR A 50 11.967 -2.378 3.489 1.00 0.68 N ATOM 756 CA THR A 50 12.392 -1.670 4.689 1.00 0.79 C ATOM 757 C THR A 50 11.974 -2.461 5.928 1.00 0.77 C ATOM 758 O THR A 50 12.783 -2.685 6.825 1.00 0.92 O ATOM 759 CB THR A 50 11.838 -0.234 4.686 1.00 0.80 C ATOM 760 OG1 THR A 50 12.594 0.535 3.778 1.00 0.87 O ATOM 761 CG2 THR A 50 11.903 0.456 6.050 1.00 0.93 C ATOM 0 H THR A 50 11.297 -1.866 2.915 1.00 0.68 H new ATOM 0 HA THR A 50 13.479 -1.587 4.707 1.00 0.79 H new ATOM 0 HB THR A 50 10.787 -0.305 4.407 1.00 0.80 H new ATOM 0 HG1 THR A 50 12.192 0.478 2.886 1.00 0.87 H new ATOM 0 HG21 THR A 50 11.495 1.463 5.968 1.00 0.93 H new ATOM 0 HG22 THR A 50 11.320 -0.114 6.774 1.00 0.93 H new ATOM 0 HG23 THR A 50 12.940 0.510 6.381 1.00 0.93 H new ATOM 769 N ASN A 51 10.706 -2.868 6.006 1.00 0.62 N ATOM 770 CA ASN A 51 10.195 -3.730 7.055 1.00 0.62 C ATOM 771 C ASN A 51 8.875 -4.319 6.573 1.00 0.50 C ATOM 772 O ASN A 51 7.978 -3.584 6.166 1.00 0.56 O ATOM 773 CB ASN A 51 9.938 -2.930 8.340 1.00 0.77 C ATOM 774 CG ASN A 51 11.067 -3.093 9.345 1.00 1.76 C ATOM 775 OD1 ASN A 51 11.359 -4.206 9.763 1.00 2.78 O ATOM 776 ND2 ASN A 51 11.670 -2.002 9.798 1.00 2.54 N ATOM 0 H ASN A 51 9.997 -2.598 5.324 1.00 0.62 H new ATOM 0 HA ASN A 51 10.925 -4.510 7.272 1.00 0.62 H new ATOM 0 HB2 ASN A 51 9.821 -1.875 8.093 1.00 0.77 H new ATOM 0 HB3 ASN A 51 9.001 -3.258 8.790 1.00 0.77 H new ATOM 0 HD21 ASN A 51 12.395 -2.079 10.511 1.00 2.54 H new ATOM 0 HD22 ASN A 51 11.408 -1.086 9.433 1.00 2.54 H new ATOM 783 N LYS A 52 8.707 -5.636 6.676 1.00 0.46 N ATOM 784 CA LYS A 52 7.439 -6.252 6.323 1.00 0.49 C ATOM 785 C LYS A 52 6.441 -6.026 7.454 1.00 0.64 C ATOM 786 O LYS A 52 6.311 -6.856 8.347 1.00 1.57 O ATOM 787 CB LYS A 52 7.634 -7.744 6.028 1.00 0.60 C ATOM 788 CG LYS A 52 8.536 -7.961 4.804 1.00 1.82 C ATOM 789 CD LYS A 52 9.943 -8.433 5.178 1.00 1.86 C ATOM 790 CE LYS A 52 10.785 -8.517 3.903 1.00 3.53 C ATOM 791 NZ LYS A 52 12.016 -9.310 4.107 1.00 4.08 N ATOM 0 H LYS A 52 9.425 -6.286 6.997 1.00 0.46 H new ATOM 0 HA LYS A 52 7.044 -5.793 5.417 1.00 0.49 H new ATOM 0 HB2 LYS A 52 8.074 -8.234 6.897 1.00 0.60 H new ATOM 0 HB3 LYS A 52 6.665 -8.212 5.855 1.00 0.60 H new ATOM 0 HG2 LYS A 52 8.075 -8.696 4.145 1.00 1.82 H new ATOM 0 HG3 LYS A 52 8.608 -7.030 4.242 1.00 1.82 H new ATOM 0 HD2 LYS A 52 10.398 -7.741 5.887 1.00 1.86 H new ATOM 0 HD3 LYS A 52 9.898 -9.406 5.666 1.00 1.86 H new ATOM 0 HE2 LYS A 52 10.192 -8.965 3.105 1.00 3.53 H new ATOM 0 HE3 LYS A 52 11.051 -7.512 3.576 1.00 3.53 H new ATOM 0 HZ1 LYS A 52 12.559 -9.343 3.220 1.00 4.08 H new ATOM 0 HZ2 LYS A 52 12.594 -8.869 4.850 1.00 4.08 H new ATOM 0 HZ3 LYS A 52 11.762 -10.277 4.394 1.00 4.08 H new ATOM 805 N LYS A 53 5.732 -4.896 7.446 1.00 0.74 N ATOM 806 CA LYS A 53 4.666 -4.648 8.409 1.00 0.76 C ATOM 807 C LYS A 53 3.686 -3.635 7.823 1.00 0.74 C ATOM 808 O LYS A 53 4.123 -2.610 7.305 1.00 1.03 O ATOM 809 CB LYS A 53 5.267 -4.205 9.757 1.00 1.14 C ATOM 810 CG LYS A 53 6.149 -2.949 9.681 1.00 2.35 C ATOM 811 CD LYS A 53 7.220 -2.888 10.785 1.00 2.72 C ATOM 812 CE LYS A 53 6.660 -2.742 12.203 1.00 3.13 C ATOM 813 NZ LYS A 53 6.256 -4.039 12.790 1.00 3.45 N ATOM 0 H LYS A 53 5.880 -4.138 6.780 1.00 0.74 H new ATOM 0 HA LYS A 53 4.105 -5.562 8.607 1.00 0.76 H new ATOM 0 HB2 LYS A 53 4.454 -4.020 10.459 1.00 1.14 H new ATOM 0 HB3 LYS A 53 5.859 -5.025 10.163 1.00 1.14 H new ATOM 0 HG2 LYS A 53 6.638 -2.916 8.708 1.00 2.35 H new ATOM 0 HG3 LYS A 53 5.516 -2.064 9.750 1.00 2.35 H new ATOM 0 HD2 LYS A 53 7.825 -3.794 10.738 1.00 2.72 H new ATOM 0 HD3 LYS A 53 7.886 -2.049 10.582 1.00 2.72 H new ATOM 0 HE2 LYS A 53 7.412 -2.277 12.841 1.00 3.13 H new ATOM 0 HE3 LYS A 53 5.800 -2.072 12.183 1.00 3.13 H new ATOM 0 HZ1 LYS A 53 6.258 -3.966 13.827 1.00 3.45 H new ATOM 0 HZ2 LYS A 53 5.300 -4.286 12.462 1.00 3.45 H new ATOM 0 HZ3 LYS A 53 6.925 -4.778 12.493 1.00 3.45 H new ATOM 827 N CYS A 54 2.378 -3.913 7.873 1.00 0.61 N ATOM 828 CA CYS A 54 1.356 -2.972 7.425 1.00 0.75 C ATOM 829 C CYS A 54 1.421 -1.785 8.399 1.00 0.90 C ATOM 830 O CYS A 54 1.573 -2.022 9.597 1.00 0.81 O ATOM 831 CB CYS A 54 -0.012 -3.682 7.498 1.00 0.78 C ATOM 832 SG CYS A 54 -1.362 -2.697 6.701 1.00 1.01 S ATOM 0 H CYS A 54 2.004 -4.794 8.224 1.00 0.61 H new ATOM 0 HA CYS A 54 1.505 -2.628 6.402 1.00 0.75 H new ATOM 0 HB2 CYS A 54 0.060 -4.655 7.011 1.00 0.78 H new ATOM 0 HB3 CYS A 54 -0.268 -3.866 8.542 1.00 0.78 H new ATOM 837 N PRO A 55 1.346 -0.525 7.941 1.00 1.21 N ATOM 838 CA PRO A 55 1.514 0.626 8.813 1.00 1.41 C ATOM 839 C PRO A 55 0.369 0.726 9.823 1.00 1.58 C ATOM 840 O PRO A 55 0.558 0.442 11.005 1.00 2.46 O ATOM 841 CB PRO A 55 1.631 1.842 7.886 1.00 1.83 C ATOM 842 CG PRO A 55 0.987 1.381 6.577 1.00 1.82 C ATOM 843 CD PRO A 55 1.262 -0.120 6.551 1.00 1.41 C ATOM 0 HA PRO A 55 2.409 0.550 9.431 1.00 1.41 H new ATOM 0 HB2 PRO A 55 1.116 2.709 8.300 1.00 1.83 H new ATOM 0 HB3 PRO A 55 2.672 2.131 7.738 1.00 1.83 H new ATOM 0 HG2 PRO A 55 -0.082 1.593 6.560 1.00 1.82 H new ATOM 0 HG3 PRO A 55 1.426 1.884 5.715 1.00 1.82 H new ATOM 0 HD2 PRO A 55 0.466 -0.656 6.034 1.00 1.41 H new ATOM 0 HD3 PRO A 55 2.189 -0.340 6.022 1.00 1.41 H new ATOM 851 N ILE A 56 -0.834 1.100 9.384 1.00 1.61 N ATOM 852 CA ILE A 56 -1.995 1.245 10.261 1.00 1.69 C ATOM 853 C ILE A 56 -2.704 -0.101 10.459 1.00 1.79 C ATOM 854 O ILE A 56 -3.929 -0.181 10.403 1.00 2.77 O ATOM 855 CB ILE A 56 -2.942 2.329 9.710 1.00 1.89 C ATOM 856 CG1 ILE A 56 -3.330 2.073 8.241 1.00 2.85 C ATOM 857 CG2 ILE A 56 -2.274 3.704 9.854 1.00 2.60 C ATOM 858 CD1 ILE A 56 -4.591 2.842 7.841 1.00 4.13 C ATOM 0 H ILE A 56 -1.030 1.312 8.406 1.00 1.61 H new ATOM 0 HA ILE A 56 -1.659 1.570 11.246 1.00 1.69 H new ATOM 0 HB ILE A 56 -3.864 2.299 10.290 1.00 1.89 H new ATOM 0 HG12 ILE A 56 -2.505 2.366 7.591 1.00 2.85 H new ATOM 0 HG13 ILE A 56 -3.492 1.006 8.089 1.00 2.85 H new ATOM 0 HG21 ILE A 56 -2.940 4.475 9.466 1.00 2.60 H new ATOM 0 HG22 ILE A 56 -2.067 3.900 10.906 1.00 2.60 H new ATOM 0 HG23 ILE A 56 -1.340 3.715 9.293 1.00 2.60 H new ATOM 0 HD11 ILE A 56 -4.829 2.633 6.798 1.00 4.13 H new ATOM 0 HD12 ILE A 56 -5.423 2.530 8.473 1.00 4.13 H new ATOM 0 HD13 ILE A 56 -4.420 3.911 7.967 1.00 4.13 H new ATOM 870 N CYS A 57 -1.924 -1.157 10.699 1.00 1.18 N ATOM 871 CA CYS A 57 -2.425 -2.495 10.990 1.00 1.18 C ATOM 872 C CYS A 57 -1.369 -3.342 11.735 1.00 1.29 C ATOM 873 O CYS A 57 -1.730 -4.304 12.407 1.00 2.39 O ATOM 874 CB CYS A 57 -2.934 -3.193 9.702 1.00 1.16 C ATOM 875 SG CYS A 57 -2.560 -2.348 8.116 1.00 1.22 S ATOM 0 H CYS A 57 -0.906 -1.101 10.696 1.00 1.18 H new ATOM 0 HA CYS A 57 -3.279 -2.397 11.660 1.00 1.18 H new ATOM 0 HB2 CYS A 57 -2.507 -4.195 9.665 1.00 1.16 H new ATOM 0 HB3 CYS A 57 -4.015 -3.310 9.781 1.00 1.16 H new ATOM 880 N ARG A 58 -0.075 -3.002 11.645 1.00 0.94 N ATOM 881 CA ARG A 58 1.058 -3.626 12.339 1.00 0.93 C ATOM 882 C ARG A 58 1.084 -5.158 12.263 1.00 0.91 C ATOM 883 O ARG A 58 1.664 -5.803 13.135 1.00 1.41 O ATOM 884 CB ARG A 58 1.121 -3.132 13.797 1.00 1.19 C ATOM 885 CG ARG A 58 2.528 -3.313 14.406 1.00 1.16 C ATOM 886 CD ARG A 58 2.509 -3.877 15.838 1.00 1.58 C ATOM 887 NE ARG A 58 2.916 -2.878 16.839 1.00 2.04 N ATOM 888 CZ ARG A 58 3.161 -3.145 18.130 1.00 2.74 C ATOM 889 NH1 ARG A 58 3.603 -2.182 18.940 1.00 3.55 N ATOM 890 NH2 ARG A 58 2.969 -4.375 18.607 1.00 3.39 N ATOM 0 H ARG A 58 0.226 -2.233 11.046 1.00 0.94 H new ATOM 0 HA ARG A 58 1.955 -3.308 11.807 1.00 0.93 H new ATOM 0 HB2 ARG A 58 0.841 -2.079 13.836 1.00 1.19 H new ATOM 0 HB3 ARG A 58 0.393 -3.678 14.397 1.00 1.19 H new ATOM 0 HG2 ARG A 58 3.108 -3.981 13.769 1.00 1.16 H new ATOM 0 HG3 ARG A 58 3.040 -2.351 14.410 1.00 1.16 H new ATOM 0 HD2 ARG A 58 1.506 -4.234 16.072 1.00 1.58 H new ATOM 0 HD3 ARG A 58 3.175 -4.738 15.896 1.00 1.58 H new ATOM 0 HE ARG A 58 3.019 -1.912 16.528 1.00 2.04 H new ATOM 0 HH11 ARG A 58 3.755 -1.241 18.578 1.00 3.55 H new ATOM 0 HH12 ARG A 58 3.789 -2.387 19.922 1.00 3.55 H new ATOM 0 HH21 ARG A 58 2.635 -5.115 17.990 1.00 3.39 H new ATOM 0 HH22 ARG A 58 3.156 -4.576 19.589 1.00 3.39 H new ATOM 904 N VAL A 59 0.534 -5.747 11.205 1.00 0.64 N ATOM 905 CA VAL A 59 0.644 -7.178 10.960 1.00 0.63 C ATOM 906 C VAL A 59 1.775 -7.400 9.978 1.00 0.58 C ATOM 907 O VAL A 59 2.150 -6.491 9.241 1.00 0.61 O ATOM 908 CB VAL A 59 -0.701 -7.719 10.460 1.00 0.70 C ATOM 909 CG1 VAL A 59 -1.095 -7.168 9.093 1.00 2.20 C ATOM 910 CG2 VAL A 59 -0.756 -9.251 10.411 1.00 2.65 C ATOM 0 H VAL A 59 0.001 -5.245 10.495 1.00 0.64 H new ATOM 0 HA VAL A 59 0.877 -7.726 11.873 1.00 0.63 H new ATOM 0 HB VAL A 59 -1.419 -7.368 11.201 1.00 0.70 H new ATOM 0 HG11 VAL A 59 -2.055 -7.588 8.794 1.00 2.20 H new ATOM 0 HG12 VAL A 59 -1.175 -6.082 9.148 1.00 2.20 H new ATOM 0 HG13 VAL A 59 -0.336 -7.439 8.359 1.00 2.20 H new ATOM 0 HG21 VAL A 59 -1.734 -9.569 10.049 1.00 2.65 H new ATOM 0 HG22 VAL A 59 0.018 -9.622 9.739 1.00 2.65 H new ATOM 0 HG23 VAL A 59 -0.591 -9.653 11.411 1.00 2.65 H new ATOM 920 N ASP A 60 2.324 -8.606 9.978 1.00 0.55 N ATOM 921 CA ASP A 60 3.316 -8.987 8.993 1.00 0.49 C ATOM 922 C ASP A 60 2.645 -9.086 7.623 1.00 0.52 C ATOM 923 O ASP A 60 1.469 -9.438 7.520 1.00 0.60 O ATOM 924 CB ASP A 60 3.939 -10.321 9.399 1.00 0.58 C ATOM 925 CG ASP A 60 5.074 -10.731 8.456 1.00 0.76 C ATOM 926 OD1 ASP A 60 5.568 -9.848 7.715 1.00 1.52 O ATOM 927 OD2 ASP A 60 5.437 -11.923 8.485 1.00 1.83 O ATOM 0 H ASP A 60 2.096 -9.337 10.652 1.00 0.55 H new ATOM 0 HA ASP A 60 4.108 -8.240 8.938 1.00 0.49 H new ATOM 0 HB2 ASP A 60 4.321 -10.248 10.417 1.00 0.58 H new ATOM 0 HB3 ASP A 60 3.171 -11.095 9.401 1.00 0.58 H new ATOM 932 N ILE A 61 3.392 -8.765 6.571 1.00 0.49 N ATOM 933 CA ILE A 61 2.966 -8.898 5.193 1.00 0.49 C ATOM 934 C ILE A 61 3.865 -9.820 4.365 1.00 0.55 C ATOM 935 O ILE A 61 3.472 -10.188 3.262 1.00 0.58 O ATOM 936 CB ILE A 61 2.882 -7.517 4.555 1.00 0.49 C ATOM 937 CG1 ILE A 61 4.281 -6.900 4.423 1.00 0.57 C ATOM 938 CG2 ILE A 61 1.944 -6.598 5.351 1.00 0.45 C ATOM 939 CD1 ILE A 61 4.171 -5.563 3.717 1.00 0.63 C ATOM 0 H ILE A 61 4.338 -8.395 6.663 1.00 0.49 H new ATOM 0 HA ILE A 61 1.983 -9.369 5.203 1.00 0.49 H new ATOM 0 HB ILE A 61 2.464 -7.628 3.555 1.00 0.49 H new ATOM 0 HG12 ILE A 61 4.728 -6.769 5.408 1.00 0.57 H new ATOM 0 HG13 ILE A 61 4.935 -7.568 3.863 1.00 0.57 H new ATOM 0 HG21 ILE A 61 1.903 -5.619 4.874 1.00 0.45 H new ATOM 0 HG22 ILE A 61 0.944 -7.032 5.376 1.00 0.45 H new ATOM 0 HG23 ILE A 61 2.318 -6.490 6.369 1.00 0.45 H new ATOM 0 HD11 ILE A 61 5.162 -5.120 3.620 1.00 0.63 H new ATOM 0 HD12 ILE A 61 3.741 -5.709 2.726 1.00 0.63 H new ATOM 0 HD13 ILE A 61 3.531 -4.897 4.296 1.00 0.63 H new ATOM 951 N GLU A 62 5.060 -10.150 4.863 1.00 0.57 N ATOM 952 CA GLU A 62 6.035 -11.031 4.225 1.00 0.68 C ATOM 953 C GLU A 62 5.351 -12.289 3.701 1.00 0.78 C ATOM 954 O GLU A 62 5.362 -12.551 2.498 1.00 2.35 O ATOM 955 CB GLU A 62 7.156 -11.370 5.223 1.00 0.68 C ATOM 956 CG GLU A 62 8.347 -12.062 4.541 1.00 0.88 C ATOM 957 CD GLU A 62 8.607 -13.469 5.085 1.00 1.61 C ATOM 958 OE1 GLU A 62 7.712 -14.326 4.920 1.00 3.07 O ATOM 959 OE2 GLU A 62 9.714 -13.662 5.636 1.00 2.21 O ATOM 0 H GLU A 62 5.386 -9.793 5.761 1.00 0.57 H new ATOM 0 HA GLU A 62 6.481 -10.522 3.371 1.00 0.68 H new ATOM 0 HB2 GLU A 62 7.498 -10.456 5.708 1.00 0.68 H new ATOM 0 HB3 GLU A 62 6.761 -12.017 6.006 1.00 0.68 H new ATOM 0 HG2 GLU A 62 8.162 -12.121 3.468 1.00 0.88 H new ATOM 0 HG3 GLU A 62 9.241 -11.454 4.677 1.00 0.88 H new