USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=11 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 Set 1.1: A 32 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 35 CYS SG : rot -38:sc= 0.608 USER MOD Set 2.1: A 21 SER OG : rot -144:sc= 1.14 USER MOD Set 2.2: A 47 CYS SG : rot 176:sc= 0.465 USER MOD Single : A 20 SER OG : rot 33:sc= 0.216 USER MOD Single : A 23 SER OG : rot 130:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= -0.177 (180deg=-1.38!) USER MOD Single : A 29 CYS SG : rot 30:sc= 0.108 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 81:sc= 0.0174 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot -145:sc= 1.12 USER MOD Single : A 44 CYS SG : rot 75:sc= 0.811 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.768 -4.178 -0.545 1.00 0.00 N ATOM 221 CA SER A 20 -2.842 -3.127 -0.136 1.00 0.00 C ATOM 222 C SER A 20 -2.991 -2.820 1.351 1.00 0.00 C ATOM 223 O SER A 20 -4.001 -3.159 1.968 1.00 0.00 O ATOM 224 CB SER A 20 -3.084 -1.858 -0.957 1.00 0.00 C ATOM 225 OG SER A 20 -3.160 -2.153 -2.341 1.00 0.00 O ATOM 0 HA SER A 20 -1.827 -3.481 -0.316 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.009 -1.382 -0.632 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.279 -1.146 -0.777 1.00 0.00 H new ATOM 0 HG SER A 20 -3.553 -3.042 -2.465 1.00 0.00 H new ATOM 231 N SER A 21 -1.977 -2.177 1.920 1.00 0.00 N ATOM 232 CA SER A 21 -1.992 -1.827 3.336 1.00 0.00 C ATOM 233 C SER A 21 -1.601 -0.367 3.539 1.00 0.00 C ATOM 234 O SER A 21 -0.721 0.153 2.852 1.00 0.00 O ATOM 235 CB SER A 21 -1.040 -2.735 4.117 1.00 0.00 C ATOM 236 OG SER A 21 -1.446 -2.857 5.469 1.00 0.00 O ATOM 0 H SER A 21 -1.135 -1.888 1.423 1.00 0.00 H new ATOM 0 HA SER A 21 -3.006 -1.968 3.709 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.010 -3.721 3.653 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.029 -2.331 4.073 1.00 0.00 H new ATOM 0 HG SER A 21 -0.655 -2.912 6.045 1.00 0.00 H new ATOM 242 N TRP A 22 -2.261 0.290 4.486 1.00 0.00 N ATOM 243 CA TRP A 22 -1.983 1.691 4.780 1.00 0.00 C ATOM 244 C TRP A 22 -0.633 1.844 5.473 1.00 0.00 C ATOM 245 O TRP A 22 -0.242 1.005 6.284 1.00 0.00 O ATOM 246 CB TRP A 22 -3.090 2.278 5.657 1.00 0.00 C ATOM 247 CG TRP A 22 -2.876 3.723 5.996 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.731 4.259 7.243 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.784 4.815 5.074 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.555 5.619 7.152 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.583 5.984 5.832 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.851 4.918 3.682 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.450 7.239 5.244 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.719 6.164 3.099 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.519 7.311 3.879 1.00 0.00 C ATOM 0 H TRP A 22 -2.992 -0.125 5.063 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.950 2.235 3.836 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.046 2.170 5.144 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.157 1.702 6.580 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.752 3.697 8.165 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.425 6.254 7.940 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.003 4.039 3.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.298 8.124 5.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -2.771 6.255 2.024 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.417 8.270 3.394 1.00 0.00 H new ATOM 266 N SER A 23 0.075 2.922 5.149 1.00 0.00 N ATOM 267 CA SER A 23 1.383 3.183 5.738 1.00 0.00 C ATOM 268 C SER A 23 1.404 4.540 6.434 1.00 0.00 C ATOM 269 O SER A 23 1.379 5.584 5.783 1.00 0.00 O ATOM 270 CB SER A 23 2.469 3.131 4.662 1.00 0.00 C ATOM 271 OG SER A 23 3.754 2.986 5.242 1.00 0.00 O ATOM 0 H SER A 23 -0.236 3.628 4.482 1.00 0.00 H new ATOM 0 HA SER A 23 1.581 2.411 6.481 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.276 2.298 3.986 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.437 4.042 4.064 1.00 0.00 H new ATOM 0 HG SER A 23 4.229 2.249 4.804 1.00 0.00 H new ATOM 277 N ALA A 24 1.451 4.517 7.762 1.00 0.00 N ATOM 278 CA ALA A 24 1.477 5.744 8.547 1.00 0.00 C ATOM 279 C ALA A 24 2.737 6.554 8.258 1.00 0.00 C ATOM 280 O ALA A 24 2.667 7.752 7.984 1.00 0.00 O ATOM 281 CB ALA A 24 1.383 5.423 10.032 1.00 0.00 C ATOM 0 H ALA A 24 1.472 3.661 8.317 1.00 0.00 H new ATOM 0 HA ALA A 24 0.615 6.347 8.261 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.404 6.349 10.606 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.452 4.893 10.231 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.226 4.797 10.323 1.00 0.00 H new ATOM 287 N ASP A 25 3.887 5.892 8.322 1.00 0.00 N ATOM 288 CA ASP A 25 5.163 6.550 8.066 1.00 0.00 C ATOM 289 C ASP A 25 5.179 7.184 6.679 1.00 0.00 C ATOM 290 O ASP A 25 5.441 8.379 6.534 1.00 0.00 O ATOM 291 CB ASP A 25 6.313 5.550 8.197 1.00 0.00 C ATOM 292 CG ASP A 25 7.613 6.212 8.608 1.00 0.00 C ATOM 293 OD1 ASP A 25 7.567 7.146 9.436 1.00 0.00 O ATOM 294 OD2 ASP A 25 8.676 5.796 8.103 1.00 0.00 O ATOM 0 H ASP A 25 3.962 4.900 8.549 1.00 0.00 H new ATOM 0 HA ASP A 25 5.292 7.338 8.808 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.048 4.790 8.932 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.455 5.037 7.246 1.00 0.00 H new ATOM 299 N LEU A 26 4.900 6.377 5.662 1.00 0.00 N ATOM 300 CA LEU A 26 4.883 6.859 4.285 1.00 0.00 C ATOM 301 C LEU A 26 3.649 7.717 4.023 1.00 0.00 C ATOM 302 O LEU A 26 3.644 8.554 3.121 1.00 0.00 O ATOM 303 CB LEU A 26 4.914 5.679 3.311 1.00 0.00 C ATOM 304 CG LEU A 26 6.006 4.637 3.554 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.817 3.442 2.633 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.384 5.252 3.357 1.00 0.00 C ATOM 0 H LEU A 26 4.682 5.386 5.764 1.00 0.00 H new ATOM 0 HA LEU A 26 5.770 7.474 4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.947 5.178 3.348 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.032 6.071 2.301 1.00 0.00 H new ATOM 0 HG LEU A 26 5.929 4.291 4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.603 2.711 2.820 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.845 2.987 2.823 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.867 3.771 1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.149 4.496 3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.473 5.626 2.337 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.519 6.075 4.059 1.00 0.00 H new ATOM 318 N ASP A 27 2.607 7.503 4.819 1.00 0.00 N ATOM 319 CA ASP A 27 1.368 8.260 4.675 1.00 0.00 C ATOM 320 C ASP A 27 0.709 7.972 3.330 1.00 0.00 C ATOM 321 O ASP A 27 0.174 8.873 2.683 1.00 0.00 O ATOM 322 CB ASP A 27 1.642 9.758 4.813 1.00 0.00 C ATOM 323 CG ASP A 27 0.367 10.574 4.895 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.578 10.131 5.580 1.00 0.00 O ATOM 325 OD2 ASP A 27 0.313 11.656 4.272 1.00 0.00 O ATOM 0 H ASP A 27 2.595 6.813 5.570 1.00 0.00 H new ATOM 0 HA ASP A 27 0.687 7.949 5.467 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.241 9.934 5.707 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.233 10.096 3.962 1.00 0.00 H new ATOM 330 N LYS A 28 0.750 6.711 2.915 1.00 0.00 N ATOM 331 CA LYS A 28 0.157 6.302 1.647 1.00 0.00 C ATOM 332 C LYS A 28 -0.187 4.816 1.660 1.00 0.00 C ATOM 333 O LYS A 28 0.118 4.108 2.620 1.00 0.00 O ATOM 334 CB LYS A 28 1.114 6.605 0.491 1.00 0.00 C ATOM 335 CG LYS A 28 2.444 5.880 0.598 1.00 0.00 C ATOM 336 CD LYS A 28 3.229 5.960 -0.701 1.00 0.00 C ATOM 337 CE LYS A 28 4.128 7.186 -0.734 1.00 0.00 C ATOM 338 NZ LYS A 28 3.349 8.440 -0.930 1.00 0.00 N ATOM 0 H LYS A 28 1.188 5.953 3.439 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.764 6.868 1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.634 6.330 -0.448 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.297 7.679 0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.032 6.314 1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.270 4.835 0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.834 5.061 -0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.538 5.991 -1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.690 7.249 0.198 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.856 7.081 -1.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.927 9.130 -1.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.486 8.232 -1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.089 8.836 -0.004 1.00 0.00 H new ATOM 352 N CYS A 29 -0.822 4.351 0.590 1.00 0.00 N ATOM 353 CA CYS A 29 -1.206 2.948 0.479 1.00 0.00 C ATOM 354 C CYS A 29 -0.189 2.170 -0.348 1.00 0.00 C ATOM 355 O CYS A 29 0.220 2.611 -1.422 1.00 0.00 O ATOM 356 CB CYS A 29 -2.594 2.827 -0.150 1.00 0.00 C ATOM 357 SG CYS A 29 -2.735 3.596 -1.780 1.00 0.00 S ATOM 0 H CYS A 29 -1.082 4.924 -0.213 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.232 2.523 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.852 1.771 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.325 3.281 0.519 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.585 3.548 -2.384 1.00 0.00 H new ATOM 363 N MET A 30 0.216 1.010 0.159 1.00 0.00 N ATOM 364 CA MET A 30 1.187 0.170 -0.533 1.00 0.00 C ATOM 365 C MET A 30 0.558 -1.155 -0.950 1.00 0.00 C ATOM 366 O MET A 30 -0.183 -1.770 -0.183 1.00 0.00 O ATOM 367 CB MET A 30 2.401 -0.086 0.361 1.00 0.00 C ATOM 368 CG MET A 30 3.124 1.182 0.783 1.00 0.00 C ATOM 369 SD MET A 30 3.912 2.027 -0.602 1.00 0.00 S ATOM 370 CE MET A 30 5.524 1.245 -0.602 1.00 0.00 C ATOM 0 H MET A 30 -0.113 0.630 1.047 1.00 0.00 H new ATOM 0 HA MET A 30 1.512 0.696 -1.431 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.078 -0.624 1.252 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.100 -0.734 -0.167 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.415 1.858 1.260 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.879 0.934 1.529 1.00 0.00 H new ATOM 0 HE1 MET A 30 6.131 1.662 -1.405 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.015 1.424 0.354 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.408 0.172 -0.755 1.00 0.00 H new ATOM 380 N ASP A 31 0.859 -1.590 -2.169 1.00 0.00 N ATOM 381 CA ASP A 31 0.323 -2.843 -2.688 1.00 0.00 C ATOM 382 C ASP A 31 1.197 -4.022 -2.268 1.00 0.00 C ATOM 383 O ASP A 31 2.417 -3.894 -2.158 1.00 0.00 O ATOM 384 CB ASP A 31 0.220 -2.786 -4.213 1.00 0.00 C ATOM 385 CG ASP A 31 -0.631 -3.907 -4.777 1.00 0.00 C ATOM 386 OD1 ASP A 31 -1.587 -4.328 -4.093 1.00 0.00 O ATOM 387 OD2 ASP A 31 -0.341 -4.363 -5.903 1.00 0.00 O ATOM 0 H ASP A 31 1.471 -1.093 -2.816 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.674 -2.985 -2.270 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.204 -1.827 -4.510 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.220 -2.840 -4.644 1.00 0.00 H new ATOM 392 N CYS A 32 0.564 -5.166 -2.036 1.00 0.00 N ATOM 393 CA CYS A 32 1.284 -6.368 -1.626 1.00 0.00 C ATOM 394 C CYS A 32 2.482 -6.620 -2.535 1.00 0.00 C ATOM 395 O CYS A 32 3.562 -6.983 -2.069 1.00 0.00 O ATOM 396 CB CYS A 32 0.349 -7.578 -1.646 1.00 0.00 C ATOM 397 SG CYS A 32 -0.517 -7.868 -0.086 1.00 0.00 S ATOM 0 H CYS A 32 -0.445 -5.288 -2.124 1.00 0.00 H new ATOM 0 HA CYS A 32 1.648 -6.216 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.387 -7.441 -2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.928 -8.467 -1.899 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.285 -8.911 -0.203 1.00 0.00 H new ATOM 403 N ALA A 33 2.284 -6.426 -3.835 1.00 0.00 N ATOM 404 CA ALA A 33 3.348 -6.632 -4.809 1.00 0.00 C ATOM 405 C ALA A 33 4.672 -6.070 -4.303 1.00 0.00 C ATOM 406 O ALA A 33 5.744 -6.516 -4.713 1.00 0.00 O ATOM 407 CB ALA A 33 2.976 -5.995 -6.140 1.00 0.00 C ATOM 0 H ALA A 33 1.396 -6.126 -4.238 1.00 0.00 H new ATOM 0 HA ALA A 33 3.471 -7.705 -4.954 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.780 -6.157 -6.858 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.058 -6.447 -6.516 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.823 -4.925 -6.001 1.00 0.00 H new ATOM 413 N SER A 34 4.591 -5.089 -3.410 1.00 0.00 N ATOM 414 CA SER A 34 5.783 -4.463 -2.851 1.00 0.00 C ATOM 415 C SER A 34 6.318 -5.269 -1.671 1.00 0.00 C ATOM 416 O SER A 34 7.529 -5.383 -1.481 1.00 0.00 O ATOM 417 CB SER A 34 5.474 -3.032 -2.408 1.00 0.00 C ATOM 418 OG SER A 34 4.797 -2.317 -3.427 1.00 0.00 O ATOM 0 H SER A 34 3.712 -4.710 -3.058 1.00 0.00 H new ATOM 0 HA SER A 34 6.548 -4.438 -3.627 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.863 -3.051 -1.506 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.401 -2.519 -2.154 1.00 0.00 H new ATOM 0 HG SER A 34 3.846 -2.553 -3.416 1.00 0.00 H new ATOM 424 N CYS A 35 5.406 -5.826 -0.882 1.00 0.00 N ATOM 425 CA CYS A 35 5.784 -6.621 0.281 1.00 0.00 C ATOM 426 C CYS A 35 6.401 -7.949 -0.146 1.00 0.00 C ATOM 427 O CYS A 35 7.260 -8.496 0.546 1.00 0.00 O ATOM 428 CB CYS A 35 4.565 -6.873 1.170 1.00 0.00 C ATOM 429 SG CYS A 35 3.434 -8.131 0.532 1.00 0.00 S ATOM 0 H CYS A 35 4.400 -5.742 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 35 6.528 -6.061 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.907 -7.175 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.019 -5.938 1.293 1.00 0.00 H new ATOM 0 HG CYS A 35 3.359 -8.031 -0.762 1.00 0.00 H new ATOM 435 N ARG A 36 5.956 -8.462 -1.288 1.00 0.00 N ATOM 436 CA ARG A 36 6.463 -9.727 -1.806 1.00 0.00 C ATOM 437 C ARG A 36 7.989 -9.731 -1.835 1.00 0.00 C ATOM 438 O ARG A 36 8.626 -10.668 -1.355 1.00 0.00 O ATOM 439 CB ARG A 36 5.915 -9.984 -3.211 1.00 0.00 C ATOM 440 CG ARG A 36 5.771 -11.459 -3.549 1.00 0.00 C ATOM 441 CD ARG A 36 5.110 -11.658 -4.903 1.00 0.00 C ATOM 442 NE ARG A 36 5.124 -13.058 -5.319 1.00 0.00 N ATOM 443 CZ ARG A 36 4.932 -13.455 -6.572 1.00 0.00 C ATOM 444 NH1 ARG A 36 4.712 -12.562 -7.527 1.00 0.00 N ATOM 445 NH2 ARG A 36 4.960 -14.747 -6.871 1.00 0.00 N ATOM 0 H ARG A 36 5.245 -8.021 -1.872 1.00 0.00 H new ATOM 0 HA ARG A 36 6.127 -10.523 -1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.942 -9.502 -3.306 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.576 -9.516 -3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.754 -11.931 -3.550 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.180 -11.954 -2.778 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.080 -11.303 -4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.624 -11.053 -5.650 1.00 0.00 H new ATOM 0 HE ARG A 36 5.290 -13.770 -4.608 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.690 -11.568 -7.300 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.565 -12.869 -8.488 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.129 -15.436 -6.139 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.812 -15.051 -7.833 1.00 0.00 H new ATOM 459 N ALA A 37 8.567 -8.677 -2.401 1.00 0.00 N ATOM 460 CA ALA A 37 10.017 -8.558 -2.491 1.00 0.00 C ATOM 461 C ALA A 37 10.598 -7.947 -1.220 1.00 0.00 C ATOM 462 O ALA A 37 11.654 -8.364 -0.746 1.00 0.00 O ATOM 463 CB ALA A 37 10.404 -7.726 -3.704 1.00 0.00 C ATOM 0 H ALA A 37 8.053 -7.893 -2.804 1.00 0.00 H new ATOM 0 HA ALA A 37 10.433 -9.559 -2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.490 -7.645 -3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.030 -8.205 -4.609 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.970 -6.730 -3.615 1.00 0.00 H new ATOM 469 N ARG A 38 9.901 -6.955 -0.674 1.00 0.00 N ATOM 470 CA ARG A 38 10.349 -6.285 0.540 1.00 0.00 C ATOM 471 C ARG A 38 9.427 -6.610 1.712 1.00 0.00 C ATOM 472 O ARG A 38 8.509 -5.857 2.038 1.00 0.00 O ATOM 473 CB ARG A 38 10.402 -4.772 0.323 1.00 0.00 C ATOM 474 CG ARG A 38 10.701 -4.372 -1.112 1.00 0.00 C ATOM 475 CD ARG A 38 11.443 -3.047 -1.179 1.00 0.00 C ATOM 476 NE ARG A 38 12.811 -3.160 -0.681 1.00 0.00 N ATOM 477 CZ ARG A 38 13.576 -2.114 -0.389 1.00 0.00 C ATOM 478 NH1 ARG A 38 13.109 -0.883 -0.545 1.00 0.00 N ATOM 479 NH2 ARG A 38 14.811 -2.298 0.060 1.00 0.00 N ATOM 0 H ARG A 38 9.024 -6.598 -1.054 1.00 0.00 H new ATOM 0 HA ARG A 38 11.350 -6.646 0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.448 -4.337 0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.164 -4.346 0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.298 -5.149 -1.590 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.769 -4.297 -1.671 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.461 -2.693 -2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.905 -2.300 -0.595 1.00 0.00 H new ATOM 0 HE ARG A 38 13.201 -4.094 -0.550 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.160 -0.737 -0.890 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.698 -0.082 -0.320 1.00 0.00 H new ATOM 0 HH21 ARG A 38 15.174 -3.243 0.181 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.397 -1.494 0.284 1.00 0.00 H new ATOM 493 N PRO A 39 9.676 -7.757 2.360 1.00 0.00 N ATOM 494 CA PRO A 39 8.879 -8.208 3.506 1.00 0.00 C ATOM 495 C PRO A 39 9.104 -7.346 4.743 1.00 0.00 C ATOM 496 O PRO A 39 8.313 -7.378 5.687 1.00 0.00 O ATOM 497 CB PRO A 39 9.382 -9.633 3.748 1.00 0.00 C ATOM 498 CG PRO A 39 10.766 -9.646 3.197 1.00 0.00 C ATOM 499 CD PRO A 39 10.754 -8.703 2.026 1.00 0.00 C ATOM 0 HA PRO A 39 7.809 -8.147 3.308 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.376 -9.880 4.810 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.750 -10.366 3.247 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.488 -9.326 3.948 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.053 -10.651 2.886 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.712 -8.196 1.909 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.554 -9.226 1.091 1.00 0.00 H new ATOM 507 N HIS A 40 10.187 -6.575 4.733 1.00 0.00 N ATOM 508 CA HIS A 40 10.515 -5.703 5.855 1.00 0.00 C ATOM 509 C HIS A 40 9.783 -4.369 5.739 1.00 0.00 C ATOM 510 O HIS A 40 10.322 -3.321 6.096 1.00 0.00 O ATOM 511 CB HIS A 40 12.024 -5.466 5.921 1.00 0.00 C ATOM 512 CG HIS A 40 12.830 -6.728 5.886 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.583 -7.802 6.714 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.884 -7.084 5.115 1.00 0.00 C ATOM 515 CE1 HIS A 40 13.451 -8.764 6.455 1.00 0.00 C ATOM 516 NE2 HIS A 40 14.251 -8.354 5.488 1.00 0.00 N ATOM 0 H HIS A 40 10.852 -6.537 3.961 1.00 0.00 H new ATOM 0 HA HIS A 40 10.192 -6.196 6.772 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.321 -4.832 5.086 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.258 -4.920 6.835 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.350 -6.482 4.349 1.00 0.00 H new ATOM 0 HE1 HIS A 40 13.498 -9.723 6.950 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.017 -8.893 5.084 1.00 0.00 H new ATOM 524 N SER A 41 8.553 -4.416 5.236 1.00 0.00 N ATOM 525 CA SER A 41 7.750 -3.211 5.068 1.00 0.00 C ATOM 526 C SER A 41 7.045 -2.842 6.370 1.00 0.00 C ATOM 527 O SER A 41 6.575 -3.712 7.103 1.00 0.00 O ATOM 528 CB SER A 41 6.718 -3.411 3.956 1.00 0.00 C ATOM 529 OG SER A 41 7.339 -3.432 2.683 1.00 0.00 O ATOM 0 H SER A 41 8.092 -5.275 4.938 1.00 0.00 H new ATOM 0 HA SER A 41 8.418 -2.395 4.792 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.181 -4.346 4.118 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.980 -2.609 3.991 1.00 0.00 H new ATOM 0 HG SER A 41 6.746 -3.017 2.023 1.00 0.00 H new ATOM 535 N ASP A 42 6.977 -1.545 6.652 1.00 0.00 N ATOM 536 CA ASP A 42 6.330 -1.059 7.864 1.00 0.00 C ATOM 537 C ASP A 42 4.816 -1.220 7.774 1.00 0.00 C ATOM 538 O ASP A 42 4.162 -1.599 8.746 1.00 0.00 O ATOM 539 CB ASP A 42 6.686 0.409 8.104 1.00 0.00 C ATOM 540 CG ASP A 42 6.202 0.910 9.451 1.00 0.00 C ATOM 541 OD1 ASP A 42 6.858 0.604 10.468 1.00 0.00 O ATOM 542 OD2 ASP A 42 5.166 1.607 9.488 1.00 0.00 O ATOM 0 H ASP A 42 7.362 -0.812 6.057 1.00 0.00 H new ATOM 0 HA ASP A 42 6.691 -1.654 8.703 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.767 0.533 8.041 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.249 1.020 7.314 1.00 0.00 H new ATOM 547 N PHE A 43 4.264 -0.929 6.601 1.00 0.00 N ATOM 548 CA PHE A 43 2.826 -1.040 6.384 1.00 0.00 C ATOM 549 C PHE A 43 2.370 -2.492 6.494 1.00 0.00 C ATOM 550 O PHE A 43 1.180 -2.769 6.654 1.00 0.00 O ATOM 551 CB PHE A 43 2.451 -0.478 5.011 1.00 0.00 C ATOM 552 CG PHE A 43 3.253 -1.064 3.884 1.00 0.00 C ATOM 553 CD1 PHE A 43 2.821 -2.206 3.229 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.439 -0.472 3.481 1.00 0.00 C ATOM 555 CE1 PHE A 43 3.557 -2.747 2.192 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.179 -1.009 2.444 1.00 0.00 C ATOM 557 CZ PHE A 43 4.738 -2.148 1.799 1.00 0.00 C ATOM 0 H PHE A 43 4.790 -0.615 5.786 1.00 0.00 H new ATOM 0 HA PHE A 43 2.321 -0.460 7.156 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.393 -0.664 4.828 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.588 0.603 5.020 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.899 -2.679 3.532 1.00 0.00 H new ATOM 0 HD2 PHE A 43 4.789 0.418 3.982 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.209 -3.637 1.689 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.102 -0.538 2.138 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.315 -2.569 0.989 1.00 0.00 H new ATOM 567 N CYS A 44 3.322 -3.413 6.406 1.00 0.00 N ATOM 568 CA CYS A 44 3.019 -4.837 6.494 1.00 0.00 C ATOM 569 C CYS A 44 3.377 -5.385 7.872 1.00 0.00 C ATOM 570 O CYS A 44 2.798 -6.372 8.328 1.00 0.00 O ATOM 571 CB CYS A 44 3.777 -5.609 5.413 1.00 0.00 C ATOM 572 SG CYS A 44 2.901 -5.722 3.835 1.00 0.00 S ATOM 0 H CYS A 44 4.311 -3.200 6.274 1.00 0.00 H new ATOM 0 HA CYS A 44 1.948 -4.965 6.339 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.741 -5.129 5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.981 -6.616 5.776 1.00 0.00 H new ATOM 0 HG CYS A 44 2.953 -4.574 3.226 1.00 0.00 H new ATOM 578 N LEU A 45 4.334 -4.740 8.529 1.00 0.00 N ATOM 579 CA LEU A 45 4.770 -5.163 9.855 1.00 0.00 C ATOM 580 C LEU A 45 3.789 -4.698 10.926 1.00 0.00 C ATOM 581 O LEU A 45 3.333 -5.489 11.751 1.00 0.00 O ATOM 582 CB LEU A 45 6.166 -4.614 10.154 1.00 0.00 C ATOM 583 CG LEU A 45 6.954 -5.339 11.245 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.216 -5.268 12.573 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.205 -6.787 10.849 1.00 0.00 C ATOM 0 H LEU A 45 4.823 -3.922 8.165 1.00 0.00 H new ATOM 0 HA LEU A 45 4.804 -6.252 9.868 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.750 -4.641 9.234 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.069 -3.567 10.439 1.00 0.00 H new ATOM 0 HG LEU A 45 7.918 -4.843 11.361 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.792 -5.789 13.338 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.088 -4.225 12.863 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.238 -5.739 12.471 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.767 -7.288 11.637 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.252 -7.295 10.704 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.776 -6.817 9.921 1.00 0.00 H new ATOM 597 N GLY A 46 3.465 -3.409 10.905 1.00 0.00 N ATOM 598 CA GLY A 46 2.537 -2.861 11.877 1.00 0.00 C ATOM 599 C GLY A 46 1.123 -3.367 11.679 1.00 0.00 C ATOM 600 O GLY A 46 0.296 -3.292 12.588 1.00 0.00 O ATOM 0 H GLY A 46 3.829 -2.734 10.232 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.874 -3.118 12.881 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.543 -1.773 11.807 1.00 0.00 H new ATOM 604 N CYS A 47 0.843 -3.882 10.487 1.00 0.00 N ATOM 605 CA CYS A 47 -0.484 -4.401 10.171 1.00 0.00 C ATOM 606 C CYS A 47 -0.534 -5.914 10.357 1.00 0.00 C ATOM 607 O CYS A 47 -0.481 -6.671 9.387 1.00 0.00 O ATOM 608 CB CYS A 47 -0.867 -4.039 8.735 1.00 0.00 C ATOM 609 SG CYS A 47 -1.716 -2.450 8.577 1.00 0.00 S ATOM 0 H CYS A 47 1.516 -3.952 9.724 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.199 -3.945 10.856 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.035 -4.019 8.123 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.508 -4.823 8.332 1.00 0.00 H new ATOM 0 HG CYS A 47 -1.927 -2.194 7.320 1.00 0.00 H new