USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 136 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 3 SER OG : rot 180:sc= -0.526 USER MOD Single : A 4 LYS NZ :NH3+ 160:sc= 0.766 (180deg=-1.53!) USER MOD Single : A 5 LYS NZ :NH3+ -168:sc= 1.09 (180deg=0.93) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0202 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 4.971 -7.843 -1.081 1.00 0.00 N ATOM 14 CA CYS A 2 4.983 -6.395 -0.935 1.00 0.00 C ATOM 15 C CYS A 2 4.577 -5.741 -2.248 1.00 0.00 C ATOM 16 O CYS A 2 4.994 -6.173 -3.322 1.00 0.00 O ATOM 17 CB CYS A 2 6.364 -5.916 -0.485 1.00 0.00 C ATOM 18 SG CYS A 2 7.702 -6.113 -1.702 1.00 0.00 S ATOM 0 HA CYS A 2 4.264 -6.106 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.293 -4.862 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.639 -6.457 0.421 1.00 0.00 H new ATOM 23 N SER A 3 3.734 -4.725 -2.154 1.00 0.00 N ATOM 24 CA SER A 3 3.245 -4.023 -3.330 1.00 0.00 C ATOM 25 C SER A 3 4.227 -2.932 -3.752 1.00 0.00 C ATOM 26 O SER A 3 4.835 -2.271 -2.901 1.00 0.00 O ATOM 27 CB SER A 3 1.865 -3.418 -3.036 1.00 0.00 C ATOM 28 OG SER A 3 1.258 -2.904 -4.210 1.00 0.00 O ATOM 0 H SER A 3 3.372 -4.367 -1.270 1.00 0.00 H new ATOM 0 HA SER A 3 3.154 -4.733 -4.152 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.220 -4.179 -2.596 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.966 -2.621 -2.299 1.00 0.00 H new ATOM 0 HG SER A 3 0.381 -2.528 -3.987 1.00 0.00 H new ATOM 34 N LYS A 4 4.368 -2.743 -5.062 1.00 0.00 N ATOM 35 CA LYS A 4 5.255 -1.722 -5.605 1.00 0.00 C ATOM 36 C LYS A 4 4.715 -0.340 -5.239 1.00 0.00 C ATOM 37 O LYS A 4 3.518 -0.182 -5.009 1.00 0.00 O ATOM 38 CB LYS A 4 5.382 -1.878 -7.128 1.00 0.00 C ATOM 39 CG LYS A 4 6.412 -0.952 -7.763 1.00 0.00 C ATOM 40 CD LYS A 4 6.605 -1.233 -9.250 1.00 0.00 C ATOM 41 CE LYS A 4 5.369 -0.886 -10.068 1.00 0.00 C ATOM 42 NZ LYS A 4 4.668 -2.098 -10.570 1.00 0.00 N ATOM 0 H LYS A 4 3.875 -3.288 -5.769 1.00 0.00 H new ATOM 0 HA LYS A 4 6.250 -1.838 -5.176 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.647 -2.910 -7.356 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.410 -1.690 -7.584 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.098 0.083 -7.629 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.366 -1.065 -7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.455 -0.659 -9.619 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.847 -2.287 -9.390 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.684 -0.299 -9.456 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.658 -0.260 -10.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.687 -1.855 -10.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.158 -2.458 -11.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.668 -2.830 -9.831 1.00 0.00 H new ATOM 56 N LYS A 5 5.591 0.650 -5.151 1.00 0.00 N ATOM 57 CA LYS A 5 5.171 1.995 -4.776 1.00 0.00 C ATOM 58 C LYS A 5 3.992 2.488 -5.604 1.00 0.00 C ATOM 59 O LYS A 5 2.889 2.639 -5.104 1.00 0.00 O ATOM 60 CB LYS A 5 6.341 2.982 -4.875 1.00 0.00 C ATOM 61 CG LYS A 5 5.912 4.435 -4.733 1.00 0.00 C ATOM 62 CD LYS A 5 7.041 5.327 -4.260 1.00 0.00 C ATOM 63 CE LYS A 5 6.606 6.783 -4.236 1.00 0.00 C ATOM 64 NZ LYS A 5 7.365 7.572 -3.229 1.00 0.00 N ATOM 0 H LYS A 5 6.590 0.551 -5.332 1.00 0.00 H new ATOM 0 HA LYS A 5 4.840 1.941 -3.739 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.072 2.748 -4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.840 2.849 -5.835 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.544 4.798 -5.693 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.083 4.499 -4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.358 5.021 -3.263 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.902 5.211 -4.918 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.750 7.221 -5.224 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.540 6.840 -4.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.909 8.497 -3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.376 7.060 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.341 7.711 -3.561 1.00 0.00 H new ATOM 78 N TRP A 6 4.212 2.730 -6.865 1.00 0.00 N ATOM 79 CA TRP A 6 3.148 3.211 -7.720 1.00 0.00 C ATOM 80 C TRP A 6 2.281 2.054 -8.202 1.00 0.00 C ATOM 81 O TRP A 6 1.742 2.091 -9.304 1.00 0.00 O ATOM 82 CB TRP A 6 3.732 3.996 -8.895 1.00 0.00 C ATOM 83 CG TRP A 6 4.873 4.901 -8.508 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.184 4.546 -8.361 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.805 6.300 -8.193 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.937 5.640 -8.013 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.114 6.728 -7.901 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.769 7.235 -8.143 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.411 8.047 -7.565 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.064 8.543 -7.806 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.376 8.938 -7.524 1.00 0.00 C ATOM 0 H TRP A 6 5.112 2.605 -7.328 1.00 0.00 H new ATOM 0 HA TRP A 6 2.511 3.883 -7.146 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.077 3.294 -9.654 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.943 4.595 -9.350 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.572 3.548 -8.499 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.946 5.642 -7.862 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.754 6.941 -8.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.423 8.354 -7.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.268 9.272 -7.760 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.575 9.968 -7.269 1.00 0.00 H new ATOM 102 N GLU A 7 2.151 1.030 -7.363 1.00 0.00 N ATOM 103 CA GLU A 7 1.331 -0.129 -7.712 1.00 0.00 C ATOM 104 C GLU A 7 -0.127 0.137 -7.330 1.00 0.00 C ATOM 105 O GLU A 7 -0.762 1.051 -7.851 1.00 0.00 O ATOM 106 CB GLU A 7 1.835 -1.392 -7.009 1.00 0.00 C ATOM 107 CG GLU A 7 1.518 -2.687 -7.740 1.00 0.00 C ATOM 108 CD GLU A 7 2.355 -2.858 -8.987 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.153 -2.099 -9.958 1.00 0.00 O ATOM 110 OE2 GLU A 7 3.264 -3.715 -8.988 1.00 0.00 O ATOM 0 H GLU A 7 2.597 0.977 -6.447 1.00 0.00 H new ATOM 0 HA GLU A 7 1.402 -0.290 -8.788 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.915 -1.316 -6.882 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.399 -1.436 -6.011 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.689 -3.531 -7.071 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.462 -2.702 -8.009 1.00 0.00 H new ATOM 299 N CYS A 19 3.489 -3.005 1.819 1.00 0.00 N ATOM 300 CA CYS A 19 4.489 -2.600 0.836 1.00 0.00 C ATOM 301 C CYS A 19 5.870 -3.120 1.206 1.00 0.00 C ATOM 302 O CYS A 19 6.098 -3.557 2.335 1.00 0.00 O ATOM 303 CB CYS A 19 4.546 -1.091 0.761 1.00 0.00 C ATOM 304 SG CYS A 19 3.157 -0.327 -0.127 1.00 0.00 S ATOM 0 HA CYS A 19 4.200 -3.021 -0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.577 -0.691 1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.477 -0.799 0.274 1.00 0.00 H new ATOM 309 N CYS A 20 6.791 -3.055 0.252 1.00 0.00 N ATOM 310 CA CYS A 20 8.156 -3.499 0.485 1.00 0.00 C ATOM 311 C CYS A 20 8.800 -2.576 1.503 1.00 0.00 C ATOM 312 O CYS A 20 8.415 -1.409 1.601 1.00 0.00 O ATOM 313 CB CYS A 20 8.964 -3.473 -0.811 1.00 0.00 C ATOM 314 SG CYS A 20 8.104 -4.196 -2.254 1.00 0.00 S ATOM 0 H CYS A 20 6.616 -2.700 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 20 8.140 -4.523 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.227 -2.440 -1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.898 -4.012 -0.653 1.00 0.00 H new ATOM 319 N PRO A 21 9.774 -3.067 2.281 1.00 0.00 N ATOM 320 CA PRO A 21 10.438 -2.250 3.287 1.00 0.00 C ATOM 321 C PRO A 21 10.964 -0.954 2.701 1.00 0.00 C ATOM 322 O PRO A 21 11.820 -0.947 1.817 1.00 0.00 O ATOM 323 CB PRO A 21 11.579 -3.124 3.778 1.00 0.00 C ATOM 324 CG PRO A 21 11.125 -4.519 3.505 1.00 0.00 C ATOM 325 CD PRO A 21 10.299 -4.441 2.248 1.00 0.00 C ATOM 0 HA PRO A 21 9.758 -1.952 4.085 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.507 -2.898 3.252 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.769 -2.969 4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.975 -5.189 3.374 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.537 -4.909 4.336 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.901 -4.622 1.358 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.497 -5.179 2.246 1.00 0.00 H new ATOM 333 N GLY A 22 10.409 0.130 3.189 1.00 0.00 N ATOM 334 CA GLY A 22 10.780 1.444 2.716 1.00 0.00 C ATOM 335 C GLY A 22 9.598 2.190 2.130 1.00 0.00 C ATOM 336 O GLY A 22 9.550 3.416 2.182 1.00 0.00 O ATOM 0 H GLY A 22 9.695 0.128 3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.201 2.021 3.540 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.561 1.351 1.961 1.00 0.00 H new ATOM 340 N LEU A 23 8.643 1.449 1.573 1.00 0.00 N ATOM 341 CA LEU A 23 7.462 2.047 0.976 1.00 0.00 C ATOM 342 C LEU A 23 6.252 1.827 1.876 1.00 0.00 C ATOM 343 O LEU A 23 6.157 0.802 2.557 1.00 0.00 O ATOM 344 CB LEU A 23 7.215 1.431 -0.403 1.00 0.00 C ATOM 345 CG LEU A 23 8.392 1.523 -1.376 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.105 0.719 -2.633 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.684 2.974 -1.725 1.00 0.00 C ATOM 0 H LEU A 23 8.669 0.430 1.525 1.00 0.00 H new ATOM 0 HA LEU A 23 7.621 3.119 0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.953 0.381 -0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.352 1.922 -0.854 1.00 0.00 H new ATOM 0 HG LEU A 23 9.274 1.103 -0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.952 0.795 -3.315 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.945 -0.326 -2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.212 1.111 -3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.524 3.020 -2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.805 3.420 -2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.932 3.524 -0.817 1.00 0.00 H new ATOM 359 N ILE A 24 5.331 2.779 1.883 1.00 0.00 N ATOM 360 CA ILE A 24 4.134 2.669 2.707 1.00 0.00 C ATOM 361 C ILE A 24 2.870 2.944 1.896 1.00 0.00 C ATOM 362 O ILE A 24 2.795 3.918 1.148 1.00 0.00 O ATOM 363 CB ILE A 24 4.179 3.627 3.920 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.495 5.059 3.472 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.200 3.144 4.943 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.451 6.076 4.593 1.00 0.00 C ATOM 0 H ILE A 24 5.388 3.634 1.330 1.00 0.00 H new ATOM 0 HA ILE A 24 4.108 1.643 3.073 1.00 0.00 H new ATOM 0 HB ILE A 24 3.196 3.630 4.390 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.485 5.077 3.017 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.784 5.353 2.700 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.219 3.830 5.790 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.925 2.148 5.289 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.187 3.109 4.483 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.685 7.064 4.197 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.454 6.089 5.034 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.182 5.808 5.356 1.00 0.00 H new ATOM 378 N CYS A 25 1.878 2.070 2.045 1.00 0.00 N ATOM 379 CA CYS A 25 0.612 2.215 1.329 1.00 0.00 C ATOM 380 C CYS A 25 -0.119 3.488 1.761 1.00 0.00 C ATOM 381 O CYS A 25 -0.114 3.845 2.941 1.00 0.00 O ATOM 382 CB CYS A 25 -0.277 0.994 1.574 1.00 0.00 C ATOM 383 SG CYS A 25 -1.934 1.107 0.820 1.00 0.00 S ATOM 0 H CYS A 25 1.926 1.254 2.655 1.00 0.00 H new ATOM 0 HA CYS A 25 0.832 2.290 0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.226 0.109 1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.389 0.851 2.649 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.605 0.025 1.083 1.00 0.00 H new ATOM 388 N GLY A 26 -0.737 4.170 0.802 1.00 0.00 N ATOM 389 CA GLY A 26 -1.450 5.396 1.098 1.00 0.00 C ATOM 390 C GLY A 26 -2.751 5.529 0.319 1.00 0.00 C ATOM 391 O GLY A 26 -3.662 4.719 0.489 1.00 0.00 O ATOM 0 H GLY A 26 -0.756 3.892 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.666 5.436 2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.808 6.247 0.871 1.00 0.00 H new ATOM 395 N PRO A 27 -2.869 6.564 -0.535 1.00 0.00 N ATOM 396 CA PRO A 27 -4.081 6.825 -1.336 1.00 0.00 C ATOM 397 C PRO A 27 -4.309 5.811 -2.461 1.00 0.00 C ATOM 398 O PRO A 27 -4.259 6.156 -3.641 1.00 0.00 O ATOM 399 CB PRO A 27 -3.828 8.220 -1.912 1.00 0.00 C ATOM 400 CG PRO A 27 -2.346 8.351 -1.954 1.00 0.00 C ATOM 401 CD PRO A 27 -1.826 7.579 -0.773 1.00 0.00 C ATOM 0 HA PRO A 27 -4.981 6.747 -0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.262 8.322 -2.906 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.276 8.993 -1.288 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.946 7.953 -2.887 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.045 9.397 -1.899 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.861 7.120 -0.988 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.686 8.222 0.096 1.00 0.00 H new ATOM 409 N PHE A 28 -4.549 4.562 -2.069 1.00 0.00 N ATOM 410 CA PHE A 28 -4.786 3.452 -3.000 1.00 0.00 C ATOM 411 C PHE A 28 -3.523 3.135 -3.799 1.00 0.00 C ATOM 412 O PHE A 28 -3.562 2.375 -4.764 1.00 0.00 O ATOM 413 CB PHE A 28 -5.987 3.721 -3.944 1.00 0.00 C ATOM 414 CG PHE A 28 -7.329 3.707 -3.261 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.598 4.551 -2.192 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.329 2.855 -3.701 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.835 4.540 -1.577 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.568 2.841 -3.090 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.821 3.685 -2.026 1.00 0.00 C ATOM 0 H PHE A 28 -4.586 4.285 -1.088 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.044 2.580 -2.399 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.847 4.690 -4.424 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -5.987 2.971 -4.735 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.831 5.224 -1.837 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.137 2.193 -4.533 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -9.030 5.200 -0.745 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.338 2.171 -3.444 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.789 3.676 -1.546 1.00 0.00 H new ATOM 429 N VAL A 29 -2.396 3.689 -3.353 1.00 0.00 N ATOM 430 CA VAL A 29 -1.102 3.461 -3.977 1.00 0.00 C ATOM 431 C VAL A 29 -0.046 3.578 -2.901 1.00 0.00 C ATOM 432 O VAL A 29 -0.291 4.178 -1.855 1.00 0.00 O ATOM 433 CB VAL A 29 -0.768 4.464 -5.120 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.690 4.270 -6.316 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.838 5.900 -4.620 1.00 0.00 C ATOM 0 H VAL A 29 -2.359 4.310 -2.545 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.128 2.472 -4.435 1.00 0.00 H new ATOM 0 HB VAL A 29 0.252 4.262 -5.446 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.430 4.986 -7.096 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.578 3.257 -6.701 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.724 4.428 -6.008 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.601 6.582 -5.437 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.843 6.109 -4.253 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.120 6.039 -3.811 1.00 0.00 H new ATOM 445 N CYS A 30 1.108 3.013 -3.142 1.00 0.00 N ATOM 446 CA CYS A 30 2.185 3.065 -2.179 1.00 0.00 C ATOM 447 C CYS A 30 3.035 4.311 -2.415 1.00 0.00 C ATOM 448 O CYS A 30 3.091 4.832 -3.531 1.00 0.00 O ATOM 449 CB CYS A 30 3.040 1.806 -2.293 1.00 0.00 C ATOM 450 SG CYS A 30 3.961 1.412 -0.781 1.00 0.00 S ATOM 0 H CYS A 30 1.330 2.508 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 30 1.767 3.115 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.398 0.963 -2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.745 1.929 -3.116 1.00 0.00 H new ATOM 455 N VAL A 31 3.692 4.793 -1.378 1.00 0.00 N ATOM 456 CA VAL A 31 4.534 5.970 -1.499 1.00 0.00 C ATOM 457 C VAL A 31 5.823 5.771 -0.718 1.00 0.00 C ATOM 458 O VAL A 31 5.874 4.830 0.098 1.00 0.00 O ATOM 459 CB VAL A 31 3.829 7.256 -1.003 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.664 7.626 -1.911 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.353 7.096 0.434 1.00 0.00 C ATOM 462 OXT VAL A 31 6.779 6.542 -0.952 1.00 0.00 O ATOM 0 H VAL A 31 3.660 4.389 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 31 4.750 6.098 -2.560 1.00 0.00 H new ATOM 0 HB VAL A 31 4.557 8.066 -1.035 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.187 8.533 -1.539 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.032 7.798 -2.923 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.939 6.813 -1.922 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.861 8.013 0.759 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.649 6.266 0.494 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.207 6.894 1.080 1.00 0.00 H new