USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 187 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 Single : A 20 SER OG : rot 25:sc= -0.287 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -110:sc= -0.789 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0716 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -93:sc= 0.838 USER MOD Single : A 35 CYS SG : rot -44:sc= 0.223 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot -154:sc= 0.986 USER MOD Single : A 44 CYS SG : rot 76:sc= -1.22 USER MOD Single : A 47 CYS SG : rot 119:sc= 0.0407 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.714 -4.061 -0.872 1.00 0.00 N ATOM 221 CA SER A 20 -2.692 -3.123 -0.424 1.00 0.00 C ATOM 222 C SER A 20 -2.810 -2.868 1.076 1.00 0.00 C ATOM 223 O SER A 20 -3.781 -3.276 1.712 1.00 0.00 O ATOM 224 CB SER A 20 -2.811 -1.803 -1.188 1.00 0.00 C ATOM 225 OG SER A 20 -2.892 -2.028 -2.585 1.00 0.00 O ATOM 0 HA SER A 20 -1.716 -3.564 -0.625 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.696 -1.263 -0.852 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.950 -1.172 -0.967 1.00 0.00 H new ATOM 0 HG SER A 20 -3.247 -2.926 -2.752 1.00 0.00 H new ATOM 231 N SER A 21 -1.812 -2.189 1.634 1.00 0.00 N ATOM 232 CA SER A 21 -1.800 -1.882 3.060 1.00 0.00 C ATOM 233 C SER A 21 -1.446 -0.417 3.297 1.00 0.00 C ATOM 234 O SER A 21 -0.496 0.105 2.714 1.00 0.00 O ATOM 235 CB SER A 21 -0.803 -2.784 3.789 1.00 0.00 C ATOM 236 OG SER A 21 -1.422 -3.983 4.222 1.00 0.00 O ATOM 0 H SER A 21 -1.002 -1.841 1.121 1.00 0.00 H new ATOM 0 HA SER A 21 -2.800 -2.065 3.454 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.030 -3.020 3.127 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.389 -2.255 4.647 1.00 0.00 H new ATOM 0 HG SER A 21 -0.763 -4.543 4.684 1.00 0.00 H new ATOM 242 N TRP A 22 -2.218 0.239 4.155 1.00 0.00 N ATOM 243 CA TRP A 22 -1.986 1.645 4.470 1.00 0.00 C ATOM 244 C TRP A 22 -0.646 1.831 5.173 1.00 0.00 C ATOM 245 O TRP A 22 -0.284 1.053 6.055 1.00 0.00 O ATOM 246 CB TRP A 22 -3.116 2.185 5.348 1.00 0.00 C ATOM 247 CG TRP A 22 -2.966 3.637 5.684 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.815 4.180 6.928 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.953 4.733 4.762 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.709 5.547 6.835 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.790 5.911 5.517 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.061 4.833 3.373 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.735 7.171 4.928 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.007 6.085 2.789 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.844 7.240 3.565 1.00 0.00 C ATOM 0 H TRP A 22 -3.009 -0.179 4.645 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.964 2.203 3.534 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.067 2.034 4.837 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.156 1.608 6.272 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.784 3.618 7.850 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.589 6.187 7.620 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.184 3.948 2.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.611 8.062 5.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.092 6.174 1.716 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.804 8.203 3.079 1.00 0.00 H new ATOM 266 N SER A 23 0.085 2.868 4.777 1.00 0.00 N ATOM 267 CA SER A 23 1.388 3.155 5.367 1.00 0.00 C ATOM 268 C SER A 23 1.428 4.571 5.932 1.00 0.00 C ATOM 269 O SER A 23 1.595 5.541 5.193 1.00 0.00 O ATOM 270 CB SER A 23 2.494 2.977 4.325 1.00 0.00 C ATOM 271 OG SER A 23 3.747 2.750 4.946 1.00 0.00 O ATOM 0 H SER A 23 -0.202 3.523 4.050 1.00 0.00 H new ATOM 0 HA SER A 23 1.553 2.452 6.184 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.251 2.139 3.672 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.552 3.865 3.696 1.00 0.00 H new ATOM 0 HG SER A 23 4.323 3.532 4.816 1.00 0.00 H new ATOM 277 N ALA A 24 1.274 4.682 7.247 1.00 0.00 N ATOM 278 CA ALA A 24 1.295 5.979 7.913 1.00 0.00 C ATOM 279 C ALA A 24 2.612 6.704 7.659 1.00 0.00 C ATOM 280 O ALA A 24 2.631 7.913 7.425 1.00 0.00 O ATOM 281 CB ALA A 24 1.063 5.809 9.407 1.00 0.00 C ATOM 0 H ALA A 24 1.133 3.889 7.873 1.00 0.00 H new ATOM 0 HA ALA A 24 0.490 6.586 7.499 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.081 6.785 9.891 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.094 5.339 9.574 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.848 5.180 9.828 1.00 0.00 H new ATOM 287 N ASP A 25 3.711 5.960 7.709 1.00 0.00 N ATOM 288 CA ASP A 25 5.033 6.533 7.484 1.00 0.00 C ATOM 289 C ASP A 25 5.089 7.263 6.146 1.00 0.00 C ATOM 290 O ASP A 25 5.650 8.356 6.045 1.00 0.00 O ATOM 291 CB ASP A 25 6.101 5.439 7.527 1.00 0.00 C ATOM 292 CG ASP A 25 6.333 4.911 8.929 1.00 0.00 C ATOM 293 OD1 ASP A 25 5.461 4.175 9.439 1.00 0.00 O ATOM 294 OD2 ASP A 25 7.387 5.233 9.517 1.00 0.00 O ATOM 0 H ASP A 25 3.713 4.959 7.903 1.00 0.00 H new ATOM 0 HA ASP A 25 5.229 7.253 8.279 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.801 4.617 6.877 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.037 5.833 7.131 1.00 0.00 H new ATOM 299 N LEU A 26 4.505 6.653 5.120 1.00 0.00 N ATOM 300 CA LEU A 26 4.489 7.245 3.787 1.00 0.00 C ATOM 301 C LEU A 26 3.127 7.860 3.481 1.00 0.00 C ATOM 302 O LEU A 26 2.854 8.255 2.347 1.00 0.00 O ATOM 303 CB LEU A 26 4.832 6.188 2.735 1.00 0.00 C ATOM 304 CG LEU A 26 6.223 5.563 2.840 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.215 4.147 2.284 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.249 6.418 2.112 1.00 0.00 C ATOM 0 H LEU A 26 4.037 5.749 5.186 1.00 0.00 H new ATOM 0 HA LEU A 26 5.239 8.036 3.758 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.092 5.390 2.796 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.733 6.641 1.748 1.00 0.00 H new ATOM 0 HG LEU A 26 6.501 5.517 3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.214 3.718 2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.510 3.538 2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.916 4.169 1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.233 5.957 2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.976 6.497 1.060 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.274 7.413 2.556 1.00 0.00 H new ATOM 318 N ASP A 27 2.278 7.941 4.499 1.00 0.00 N ATOM 319 CA ASP A 27 0.946 8.512 4.341 1.00 0.00 C ATOM 320 C ASP A 27 0.291 8.014 3.056 1.00 0.00 C ATOM 321 O ASP A 27 -0.407 8.763 2.371 1.00 0.00 O ATOM 322 CB ASP A 27 1.020 10.040 4.331 1.00 0.00 C ATOM 323 CG ASP A 27 -0.314 10.686 4.649 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.825 10.471 5.768 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.846 11.407 3.779 1.00 0.00 O ATOM 0 H ASP A 27 2.489 7.618 5.443 1.00 0.00 H new ATOM 0 HA ASP A 27 0.337 8.191 5.187 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.763 10.370 5.058 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.360 10.378 3.352 1.00 0.00 H new ATOM 330 N LYS A 28 0.522 6.746 2.733 1.00 0.00 N ATOM 331 CA LYS A 28 -0.045 6.147 1.531 1.00 0.00 C ATOM 332 C LYS A 28 -0.073 4.626 1.642 1.00 0.00 C ATOM 333 O LYS A 28 0.683 4.037 2.416 1.00 0.00 O ATOM 334 CB LYS A 28 0.761 6.565 0.299 1.00 0.00 C ATOM 335 CG LYS A 28 2.163 5.981 0.263 1.00 0.00 C ATOM 336 CD LYS A 28 2.767 6.068 -1.129 1.00 0.00 C ATOM 337 CE LYS A 28 4.218 5.609 -1.136 1.00 0.00 C ATOM 338 NZ LYS A 28 4.761 5.510 -2.518 1.00 0.00 N ATOM 0 H LYS A 28 1.098 6.113 3.288 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.069 6.504 1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.224 6.256 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.829 7.653 0.271 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.798 6.514 0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.133 4.940 0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.187 5.454 -1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.707 7.095 -1.489 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.823 6.307 -0.557 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.294 4.639 -0.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.751 5.194 -2.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.200 4.825 -3.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.712 6.442 -2.978 1.00 0.00 H new ATOM 352 N CYS A 29 -0.946 3.996 0.864 1.00 0.00 N ATOM 353 CA CYS A 29 -1.070 2.543 0.875 1.00 0.00 C ATOM 354 C CYS A 29 -0.086 1.905 -0.101 1.00 0.00 C ATOM 355 O CYS A 29 0.333 2.532 -1.073 1.00 0.00 O ATOM 356 CB CYS A 29 -2.499 2.130 0.519 1.00 0.00 C ATOM 357 SG CYS A 29 -3.087 2.788 -1.059 1.00 0.00 S ATOM 0 H CYS A 29 -1.578 4.468 0.218 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.837 2.191 1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.555 1.042 0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.170 2.462 1.311 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.303 2.382 -1.272 1.00 0.00 H new ATOM 363 N MET A 30 0.280 0.656 0.167 1.00 0.00 N ATOM 364 CA MET A 30 1.215 -0.066 -0.687 1.00 0.00 C ATOM 365 C MET A 30 0.605 -1.375 -1.177 1.00 0.00 C ATOM 366 O MET A 30 -0.025 -2.103 -0.409 1.00 0.00 O ATOM 367 CB MET A 30 2.516 -0.346 0.067 1.00 0.00 C ATOM 368 CG MET A 30 3.204 0.908 0.580 1.00 0.00 C ATOM 369 SD MET A 30 3.544 2.099 -0.731 1.00 0.00 S ATOM 370 CE MET A 30 5.255 1.719 -1.098 1.00 0.00 C ATOM 0 H MET A 30 -0.057 0.123 0.969 1.00 0.00 H new ATOM 0 HA MET A 30 1.433 0.559 -1.553 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.303 -1.004 0.909 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.200 -0.882 -0.591 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.577 1.377 1.338 1.00 0.00 H new ATOM 0 HG3 MET A 30 4.140 0.632 1.066 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.611 2.375 -1.893 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.861 1.870 -0.205 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.336 0.681 -1.421 1.00 0.00 H new ATOM 380 N ASP A 31 0.796 -1.669 -2.458 1.00 0.00 N ATOM 381 CA ASP A 31 0.265 -2.891 -3.050 1.00 0.00 C ATOM 382 C ASP A 31 1.052 -4.110 -2.578 1.00 0.00 C ATOM 383 O ASP A 31 2.221 -4.000 -2.206 1.00 0.00 O ATOM 384 CB ASP A 31 0.304 -2.803 -4.576 1.00 0.00 C ATOM 385 CG ASP A 31 1.719 -2.783 -5.119 1.00 0.00 C ATOM 386 OD1 ASP A 31 2.642 -2.421 -4.358 1.00 0.00 O ATOM 387 OD2 ASP A 31 1.905 -3.130 -6.304 1.00 0.00 O ATOM 0 H ASP A 31 1.315 -1.077 -3.107 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.770 -3.002 -2.727 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.233 -3.652 -5.000 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.219 -1.902 -4.899 1.00 0.00 H new ATOM 392 N CYS A 32 0.403 -5.269 -2.595 1.00 0.00 N ATOM 393 CA CYS A 32 1.042 -6.509 -2.166 1.00 0.00 C ATOM 394 C CYS A 32 2.468 -6.598 -2.700 1.00 0.00 C ATOM 395 O CYS A 32 3.391 -6.965 -1.974 1.00 0.00 O ATOM 396 CB CYS A 32 0.230 -7.715 -2.640 1.00 0.00 C ATOM 397 SG CYS A 32 -1.033 -8.262 -1.467 1.00 0.00 S ATOM 0 H CYS A 32 -0.564 -5.376 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 32 1.081 -6.512 -1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.251 -7.466 -3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.911 -8.543 -2.837 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.668 -9.285 -1.958 1.00 0.00 H new ATOM 403 N ALA A 33 2.639 -6.263 -3.975 1.00 0.00 N ATOM 404 CA ALA A 33 3.952 -6.305 -4.606 1.00 0.00 C ATOM 405 C ALA A 33 5.023 -5.734 -3.684 1.00 0.00 C ATOM 406 O ALA A 33 6.135 -6.256 -3.610 1.00 0.00 O ATOM 407 CB ALA A 33 3.928 -5.546 -5.925 1.00 0.00 C ATOM 0 H ALA A 33 1.885 -5.960 -4.591 1.00 0.00 H new ATOM 0 HA ALA A 33 4.199 -7.348 -4.804 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.915 -5.585 -6.386 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.197 -6.001 -6.593 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.654 -4.507 -5.742 1.00 0.00 H new ATOM 413 N SER A 34 4.681 -4.658 -2.983 1.00 0.00 N ATOM 414 CA SER A 34 5.616 -4.013 -2.068 1.00 0.00 C ATOM 415 C SER A 34 6.072 -4.983 -0.983 1.00 0.00 C ATOM 416 O SER A 34 7.230 -4.965 -0.565 1.00 0.00 O ATOM 417 CB SER A 34 4.970 -2.782 -1.429 1.00 0.00 C ATOM 418 OG SER A 34 3.900 -3.153 -0.576 1.00 0.00 O ATOM 0 H SER A 34 3.764 -4.214 -3.031 1.00 0.00 H new ATOM 0 HA SER A 34 6.489 -3.700 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.718 -2.229 -0.861 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.603 -2.114 -2.208 1.00 0.00 H new ATOM 0 HG SER A 34 3.058 -3.124 -1.076 1.00 0.00 H new ATOM 424 N CYS A 35 5.153 -5.829 -0.532 1.00 0.00 N ATOM 425 CA CYS A 35 5.459 -6.808 0.506 1.00 0.00 C ATOM 426 C CYS A 35 6.083 -8.062 -0.097 1.00 0.00 C ATOM 427 O CYS A 35 6.969 -8.674 0.500 1.00 0.00 O ATOM 428 CB CYS A 35 4.191 -7.176 1.279 1.00 0.00 C ATOM 429 SG CYS A 35 3.132 -8.372 0.433 1.00 0.00 S ATOM 0 H CYS A 35 4.190 -5.857 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 35 6.177 -6.360 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.475 -7.581 2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.617 -6.269 1.468 1.00 0.00 H new ATOM 0 HG CYS A 35 3.035 -8.053 -0.824 1.00 0.00 H new ATOM 435 N ARG A 36 5.614 -8.440 -1.281 1.00 0.00 N ATOM 436 CA ARG A 36 6.125 -9.623 -1.963 1.00 0.00 C ATOM 437 C ARG A 36 7.647 -9.578 -2.064 1.00 0.00 C ATOM 438 O ARG A 36 8.330 -10.546 -1.730 1.00 0.00 O ATOM 439 CB ARG A 36 5.514 -9.735 -3.361 1.00 0.00 C ATOM 440 CG ARG A 36 5.379 -11.167 -3.854 1.00 0.00 C ATOM 441 CD ARG A 36 6.686 -11.680 -4.438 1.00 0.00 C ATOM 442 NE ARG A 36 7.050 -10.978 -5.666 1.00 0.00 N ATOM 443 CZ ARG A 36 6.432 -11.162 -6.828 1.00 0.00 C ATOM 444 NH1 ARG A 36 5.426 -12.020 -6.919 1.00 0.00 N ATOM 445 NH2 ARG A 36 6.821 -10.486 -7.902 1.00 0.00 N ATOM 0 H ARG A 36 4.881 -7.944 -1.788 1.00 0.00 H new ATOM 0 HA ARG A 36 5.843 -10.499 -1.379 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.530 -9.267 -3.357 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.130 -9.174 -4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.071 -11.809 -3.029 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.596 -11.221 -4.610 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.482 -11.562 -3.703 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.597 -12.747 -4.643 1.00 0.00 H new ATOM 0 HE ARG A 36 7.820 -10.310 -5.630 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.124 -12.541 -6.096 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.954 -12.159 -7.812 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.595 -9.825 -7.836 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.346 -10.628 -8.794 1.00 0.00 H new ATOM 459 N ALA A 37 8.171 -8.448 -2.526 1.00 0.00 N ATOM 460 CA ALA A 37 9.612 -8.277 -2.669 1.00 0.00 C ATOM 461 C ALA A 37 10.237 -7.776 -1.371 1.00 0.00 C ATOM 462 O ALA A 37 11.343 -8.176 -1.010 1.00 0.00 O ATOM 463 CB ALA A 37 9.919 -7.317 -3.809 1.00 0.00 C ATOM 0 H ALA A 37 7.620 -7.637 -2.808 1.00 0.00 H new ATOM 0 HA ALA A 37 10.047 -9.249 -2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.998 -7.199 -3.904 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.514 -7.715 -4.739 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.465 -6.348 -3.601 1.00 0.00 H new ATOM 469 N ARG A 38 9.521 -6.899 -0.675 1.00 0.00 N ATOM 470 CA ARG A 38 10.007 -6.343 0.581 1.00 0.00 C ATOM 471 C ARG A 38 9.082 -6.719 1.736 1.00 0.00 C ATOM 472 O ARG A 38 8.198 -5.957 2.129 1.00 0.00 O ATOM 473 CB ARG A 38 10.120 -4.820 0.480 1.00 0.00 C ATOM 474 CG ARG A 38 10.422 -4.324 -0.924 1.00 0.00 C ATOM 475 CD ARG A 38 11.887 -4.524 -1.283 1.00 0.00 C ATOM 476 NE ARG A 38 12.739 -3.491 -0.700 1.00 0.00 N ATOM 477 CZ ARG A 38 12.743 -2.226 -1.106 1.00 0.00 C ATOM 478 NH1 ARG A 38 11.945 -1.841 -2.092 1.00 0.00 N ATOM 479 NH2 ARG A 38 13.547 -1.344 -0.526 1.00 0.00 N ATOM 0 H ARG A 38 8.603 -6.559 -0.960 1.00 0.00 H new ATOM 0 HA ARG A 38 10.994 -6.762 0.777 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.187 -4.371 0.822 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.905 -4.477 1.154 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.795 -4.854 -1.641 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.169 -3.267 -1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.215 -5.504 -0.935 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.999 -4.517 -2.367 1.00 0.00 H new ATOM 0 HE ARG A 38 13.365 -3.755 0.061 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.326 -2.516 -2.541 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.950 -0.869 -2.402 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.163 -1.637 0.232 1.00 0.00 H new ATOM 0 HH22 ARG A 38 13.549 -0.373 -0.839 1.00 0.00 H new ATOM 493 N PRO A 39 9.289 -7.921 2.292 1.00 0.00 N ATOM 494 CA PRO A 39 8.485 -8.426 3.409 1.00 0.00 C ATOM 495 C PRO A 39 8.755 -7.670 4.706 1.00 0.00 C ATOM 496 O PRO A 39 7.952 -7.712 5.639 1.00 0.00 O ATOM 497 CB PRO A 39 8.931 -9.884 3.537 1.00 0.00 C ATOM 498 CG PRO A 39 10.309 -9.910 2.971 1.00 0.00 C ATOM 499 CD PRO A 39 10.325 -8.881 1.875 1.00 0.00 C ATOM 0 HA PRO A 39 7.417 -8.307 3.228 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.924 -10.210 4.577 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.265 -10.551 2.989 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.050 -9.677 3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.553 -10.899 2.582 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.301 -8.405 1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.096 -9.323 0.905 1.00 0.00 H new ATOM 507 N HIS A 40 9.890 -6.980 4.758 1.00 0.00 N ATOM 508 CA HIS A 40 10.264 -6.213 5.941 1.00 0.00 C ATOM 509 C HIS A 40 9.676 -4.807 5.886 1.00 0.00 C ATOM 510 O HIS A 40 10.264 -3.857 6.404 1.00 0.00 O ATOM 511 CB HIS A 40 11.787 -6.138 6.064 1.00 0.00 C ATOM 512 CG HIS A 40 12.383 -7.277 6.832 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.558 -7.253 8.200 1.00 0.00 N ATOM 514 CD2 HIS A 40 12.844 -8.480 6.416 1.00 0.00 C ATOM 515 CE1 HIS A 40 13.102 -8.391 8.591 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.286 -9.153 7.528 1.00 0.00 N ATOM 0 H HIS A 40 10.566 -6.936 3.996 1.00 0.00 H new ATOM 0 HA HIS A 40 9.860 -6.721 6.817 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.223 -6.116 5.065 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.058 -5.201 6.551 1.00 0.00 H new ATOM 0 HD2 HIS A 40 12.861 -8.843 5.399 1.00 0.00 H new ATOM 0 HE1 HIS A 40 13.354 -8.654 9.608 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.691 -10.089 7.533 1.00 0.00 H new ATOM 524 N SER A 41 8.514 -4.681 5.254 1.00 0.00 N ATOM 525 CA SER A 41 7.848 -3.389 5.128 1.00 0.00 C ATOM 526 C SER A 41 7.177 -2.993 6.439 1.00 0.00 C ATOM 527 O SER A 41 6.603 -3.832 7.134 1.00 0.00 O ATOM 528 CB SER A 41 6.810 -3.435 4.004 1.00 0.00 C ATOM 529 OG SER A 41 7.436 -3.489 2.734 1.00 0.00 O ATOM 0 H SER A 41 8.014 -5.457 4.821 1.00 0.00 H new ATOM 0 HA SER A 41 8.603 -2.641 4.886 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.167 -4.306 4.134 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.169 -2.555 4.060 1.00 0.00 H new ATOM 0 HG SER A 41 6.836 -3.112 2.057 1.00 0.00 H new ATOM 535 N ASP A 42 7.255 -1.709 6.772 1.00 0.00 N ATOM 536 CA ASP A 42 6.655 -1.200 7.999 1.00 0.00 C ATOM 537 C ASP A 42 5.133 -1.251 7.922 1.00 0.00 C ATOM 538 O ASP A 42 4.461 -1.558 8.907 1.00 0.00 O ATOM 539 CB ASP A 42 7.116 0.235 8.260 1.00 0.00 C ATOM 540 CG ASP A 42 6.370 1.246 7.412 1.00 0.00 C ATOM 541 OD1 ASP A 42 5.316 1.737 7.866 1.00 0.00 O ATOM 542 OD2 ASP A 42 6.840 1.546 6.295 1.00 0.00 O ATOM 0 H ASP A 42 7.728 -1.002 6.209 1.00 0.00 H new ATOM 0 HA ASP A 42 6.981 -1.834 8.823 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.973 0.473 9.314 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.184 0.313 8.057 1.00 0.00 H new ATOM 547 N PHE A 43 4.594 -0.949 6.745 1.00 0.00 N ATOM 548 CA PHE A 43 3.150 -0.959 6.540 1.00 0.00 C ATOM 549 C PHE A 43 2.597 -2.378 6.635 1.00 0.00 C ATOM 550 O PHE A 43 1.392 -2.577 6.794 1.00 0.00 O ATOM 551 CB PHE A 43 2.804 -0.354 5.178 1.00 0.00 C ATOM 552 CG PHE A 43 3.755 -0.752 4.086 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.572 -1.932 3.384 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.834 0.055 3.762 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.445 -2.300 2.378 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.710 -0.307 2.757 1.00 0.00 C ATOM 557 CZ PHE A 43 5.517 -1.487 2.065 1.00 0.00 C ATOM 0 H PHE A 43 5.135 -0.694 5.919 1.00 0.00 H new ATOM 0 HA PHE A 43 2.692 -0.357 7.325 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.795 -0.659 4.900 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.796 0.733 5.264 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.737 -2.572 3.626 1.00 0.00 H new ATOM 0 HD2 PHE A 43 4.992 0.977 4.301 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.289 -3.222 1.837 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.545 0.332 2.512 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.203 -1.773 1.281 1.00 0.00 H new ATOM 567 N CYS A 44 3.486 -3.361 6.536 1.00 0.00 N ATOM 568 CA CYS A 44 3.088 -4.762 6.609 1.00 0.00 C ATOM 569 C CYS A 44 3.360 -5.333 7.996 1.00 0.00 C ATOM 570 O CYS A 44 2.684 -6.261 8.441 1.00 0.00 O ATOM 571 CB CYS A 44 3.831 -5.580 5.552 1.00 0.00 C ATOM 572 SG CYS A 44 3.035 -5.586 3.928 1.00 0.00 S ATOM 0 H CYS A 44 4.487 -3.213 6.405 1.00 0.00 H new ATOM 0 HA CYS A 44 2.017 -4.821 6.416 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.842 -5.186 5.448 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.924 -6.608 5.903 1.00 0.00 H new ATOM 0 HG CYS A 44 3.246 -4.448 3.337 1.00 0.00 H new ATOM 578 N LEU A 45 4.356 -4.774 8.675 1.00 0.00 N ATOM 579 CA LEU A 45 4.720 -5.228 10.013 1.00 0.00 C ATOM 580 C LEU A 45 3.796 -4.622 11.064 1.00 0.00 C ATOM 581 O LEU A 45 3.228 -5.335 11.891 1.00 0.00 O ATOM 582 CB LEU A 45 6.173 -4.859 10.320 1.00 0.00 C ATOM 583 CG LEU A 45 6.837 -5.638 11.456 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.210 -5.272 12.793 1.00 0.00 C ATOM 585 CD2 LEU A 45 6.731 -7.136 11.209 1.00 0.00 C ATOM 0 H LEU A 45 4.926 -4.006 8.321 1.00 0.00 H new ATOM 0 HA LEU A 45 4.613 -6.312 10.044 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.763 -5.003 9.415 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.214 -3.797 10.562 1.00 0.00 H new ATOM 0 HG LEU A 45 7.893 -5.368 11.486 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.695 -5.836 13.589 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.338 -4.205 12.975 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.147 -5.512 12.774 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.209 -7.674 12.027 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.681 -7.422 11.151 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.227 -7.386 10.271 1.00 0.00 H new ATOM 597 N GLY A 46 3.649 -3.301 11.025 1.00 0.00 N ATOM 598 CA GLY A 46 2.791 -2.622 11.978 1.00 0.00 C ATOM 599 C GLY A 46 1.327 -2.968 11.790 1.00 0.00 C ATOM 600 O GLY A 46 0.524 -2.819 12.711 1.00 0.00 O ATOM 0 H GLY A 46 4.109 -2.689 10.351 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.097 -2.887 12.990 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.922 -1.545 11.877 1.00 0.00 H new ATOM 604 N CYS A 47 0.979 -3.429 10.594 1.00 0.00 N ATOM 605 CA CYS A 47 -0.399 -3.795 10.287 1.00 0.00 C ATOM 606 C CYS A 47 -0.715 -5.198 10.793 1.00 0.00 C ATOM 607 O CYS A 47 -1.696 -5.405 11.507 1.00 0.00 O ATOM 608 CB CYS A 47 -0.646 -3.716 8.779 1.00 0.00 C ATOM 609 SG CYS A 47 -1.212 -2.097 8.207 1.00 0.00 S ATOM 0 H CYS A 47 1.632 -3.558 9.821 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.057 -3.089 10.793 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.276 -3.972 8.257 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.387 -4.466 8.503 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.350 -1.608 7.366 1.00 0.00 H new