USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 178 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 5 CYS SG : rot 180:sc= -1.11! USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -2.71 K(o=-2.7,f=-3.5!) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N PRO A 3 12.448 -10.265 -10.506 1.00 0.00 N ATOM 27 CA PRO A 3 12.745 -8.859 -10.113 1.00 0.00 C ATOM 28 C PRO A 3 11.849 -8.368 -8.979 1.00 0.00 C ATOM 29 O PRO A 3 12.290 -7.624 -8.105 1.00 0.00 O ATOM 30 CB PRO A 3 12.474 -8.072 -11.397 1.00 0.00 C ATOM 31 CG PRO A 3 12.650 -9.045 -12.500 1.00 0.00 C ATOM 32 CD PRO A 3 12.170 -10.371 -11.946 1.00 0.00 C ATOM 0 HA PRO A 3 13.761 -8.745 -9.734 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.467 -7.656 -11.397 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.165 -7.235 -11.498 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.072 -8.753 -13.377 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.693 -9.103 -12.810 1.00 0.00 H new ATOM 0 HD2 PRO A 3 11.108 -10.525 -12.139 1.00 0.00 H new ATOM 0 HD3 PRO A 3 12.701 -11.210 -12.396 1.00 0.00 H new ATOM 40 N VAL A 4 10.590 -8.783 -9.005 1.00 0.00 N ATOM 41 CA VAL A 4 9.638 -8.369 -7.979 1.00 0.00 C ATOM 42 C VAL A 4 10.084 -8.840 -6.597 1.00 0.00 C ATOM 43 O VAL A 4 10.511 -8.039 -5.766 1.00 0.00 O ATOM 44 CB VAL A 4 8.255 -8.942 -8.293 1.00 0.00 C ATOM 45 CG1 VAL A 4 7.397 -8.929 -7.027 1.00 0.00 C ATOM 46 CG2 VAL A 4 7.584 -8.089 -9.373 1.00 0.00 C ATOM 0 H VAL A 4 10.204 -9.401 -9.719 1.00 0.00 H new ATOM 0 HA VAL A 4 9.593 -7.280 -7.976 1.00 0.00 H new ATOM 0 HB VAL A 4 8.359 -9.967 -8.650 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.412 -9.337 -7.251 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.875 -9.535 -6.257 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.292 -7.905 -6.669 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.598 -8.496 -9.598 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.481 -7.065 -9.015 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.195 -8.098 -10.276 1.00 0.00 H new ATOM 56 N CYS A 5 9.976 -10.141 -6.359 1.00 0.00 N ATOM 57 CA CYS A 5 10.363 -10.712 -5.072 1.00 0.00 C ATOM 58 C CYS A 5 11.860 -10.568 -4.836 1.00 0.00 C ATOM 59 O CYS A 5 12.295 -10.202 -3.743 1.00 0.00 O ATOM 60 CB CYS A 5 9.975 -12.190 -5.030 1.00 0.00 C ATOM 61 SG CYS A 5 11.092 -13.146 -6.082 1.00 0.00 S ATOM 0 H CYS A 5 9.626 -10.819 -7.036 1.00 0.00 H new ATOM 0 HA CYS A 5 9.840 -10.170 -4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.021 -12.559 -4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.946 -12.315 -5.368 1.00 0.00 H new ATOM 0 HG CYS A 5 10.759 -14.402 -6.040 1.00 0.00 H new ATOM 66 N ALA A 6 12.646 -10.862 -5.862 1.00 0.00 N ATOM 67 CA ALA A 6 14.099 -10.766 -5.749 1.00 0.00 C ATOM 68 C ALA A 6 14.508 -9.375 -5.273 1.00 0.00 C ATOM 69 O ALA A 6 15.343 -9.237 -4.380 1.00 0.00 O ATOM 70 CB ALA A 6 14.755 -11.056 -7.099 1.00 0.00 C ATOM 0 H ALA A 6 12.309 -11.167 -6.775 1.00 0.00 H new ATOM 0 HA ALA A 6 14.434 -11.504 -5.020 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.838 -10.981 -7.001 1.00 0.00 H new ATOM 0 HB2 ALA A 6 14.489 -12.062 -7.424 1.00 0.00 H new ATOM 0 HB3 ALA A 6 14.407 -10.332 -7.836 1.00 0.00 H new ATOM 76 N VAL A 7 13.914 -8.349 -5.871 1.00 0.00 N ATOM 77 CA VAL A 7 14.225 -6.979 -5.494 1.00 0.00 C ATOM 78 C VAL A 7 13.815 -6.714 -4.048 1.00 0.00 C ATOM 79 O VAL A 7 14.564 -6.109 -3.282 1.00 0.00 O ATOM 80 CB VAL A 7 13.496 -6.009 -6.423 1.00 0.00 C ATOM 81 CG1 VAL A 7 13.547 -4.606 -5.825 1.00 0.00 C ATOM 82 CG2 VAL A 7 14.181 -6.002 -7.791 1.00 0.00 C ATOM 0 H VAL A 7 13.220 -8.440 -6.613 1.00 0.00 H new ATOM 0 HA VAL A 7 15.301 -6.829 -5.584 1.00 0.00 H new ATOM 0 HB VAL A 7 12.458 -6.322 -6.537 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.028 -3.910 -6.484 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.064 -4.609 -4.848 1.00 0.00 H new ATOM 0 HG13 VAL A 7 14.586 -4.295 -5.715 1.00 0.00 H new ATOM 0 HG21 VAL A 7 13.662 -5.310 -8.454 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.218 -5.686 -7.677 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.152 -7.005 -8.218 1.00 0.00 H new ATOM 92 N ALA A 8 12.622 -7.172 -3.683 1.00 0.00 N ATOM 93 CA ALA A 8 12.122 -6.978 -2.327 1.00 0.00 C ATOM 94 C ALA A 8 13.016 -7.695 -1.320 1.00 0.00 C ATOM 95 O ALA A 8 13.257 -7.192 -0.222 1.00 0.00 O ATOM 96 CB ALA A 8 10.693 -7.513 -2.215 1.00 0.00 C ATOM 0 H ALA A 8 11.988 -7.676 -4.302 1.00 0.00 H new ATOM 0 HA ALA A 8 12.128 -5.911 -2.107 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.327 -7.364 -1.199 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.049 -6.980 -2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.683 -8.577 -2.452 1.00 0.00 H new ATOM 102 N ALA A 9 13.503 -8.872 -1.698 1.00 0.00 N ATOM 103 CA ALA A 9 14.370 -9.647 -0.818 1.00 0.00 C ATOM 104 C ALA A 9 15.669 -8.894 -0.548 1.00 0.00 C ATOM 105 O ALA A 9 16.198 -8.928 0.563 1.00 0.00 O ATOM 106 CB ALA A 9 14.686 -11.001 -1.455 1.00 0.00 C ATOM 0 H ALA A 9 13.314 -9.308 -2.601 1.00 0.00 H new ATOM 0 HA ALA A 9 13.850 -9.804 0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.334 -11.573 -0.791 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.759 -11.551 -1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.190 -10.846 -2.409 1.00 0.00 H new ATOM 123 N ALA A 11 16.095 -5.631 -0.600 1.00 0.00 N ATOM 124 CA ALA A 11 15.801 -4.514 0.290 1.00 0.00 C ATOM 125 C ALA A 11 15.605 -5.005 1.720 1.00 0.00 C ATOM 126 O ALA A 11 16.027 -4.352 2.675 1.00 0.00 O ATOM 127 CB ALA A 11 14.538 -3.790 -0.180 1.00 0.00 C ATOM 0 HA ALA A 11 16.645 -3.825 0.267 1.00 0.00 H new ATOM 0 HB1 ALA A 11 14.325 -2.957 0.490 1.00 0.00 H new ATOM 0 HB2 ALA A 11 14.690 -3.412 -1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.697 -4.484 -0.174 1.00 0.00 H new ATOM 133 N ALA A 12 14.961 -6.159 1.861 1.00 0.00 N ATOM 134 CA ALA A 12 14.715 -6.729 3.181 1.00 0.00 C ATOM 135 C ALA A 12 16.030 -7.083 3.869 1.00 0.00 C ATOM 136 O ALA A 12 16.179 -6.900 5.077 1.00 0.00 O ATOM 137 CB ALA A 12 13.849 -7.984 3.055 1.00 0.00 C ATOM 0 H ALA A 12 14.602 -6.714 1.084 1.00 0.00 H new ATOM 0 HA ALA A 12 14.193 -5.986 3.784 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.670 -8.403 4.045 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.896 -7.724 2.593 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.363 -8.720 2.437 1.00 0.00 H new ATOM 143 N ALA A 13 16.981 -7.592 3.091 1.00 0.00 N ATOM 144 CA ALA A 13 18.280 -7.969 3.636 1.00 0.00 C ATOM 145 C ALA A 13 18.974 -6.761 4.255 1.00 0.00 C ATOM 146 O ALA A 13 19.491 -6.829 5.373 1.00 0.00 O ATOM 147 CB ALA A 13 19.160 -8.550 2.529 1.00 0.00 C ATOM 0 H ALA A 13 16.878 -7.752 2.089 1.00 0.00 H new ATOM 0 HA ALA A 13 18.123 -8.720 4.410 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.129 -8.829 2.943 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.678 -9.432 2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.301 -7.804 1.747 1.00 0.00 H new ATOM 153 N ALA A 14 18.980 -5.653 3.522 1.00 0.00 N ATOM 154 CA ALA A 14 19.613 -4.434 4.009 1.00 0.00 C ATOM 155 C ALA A 14 18.903 -3.924 5.257 1.00 0.00 C ATOM 156 O ALA A 14 19.538 -3.381 6.158 1.00 0.00 O ATOM 157 CB ALA A 14 19.590 -3.355 2.926 1.00 0.00 C ATOM 0 H ALA A 14 18.558 -5.574 2.597 1.00 0.00 H new ATOM 0 HA ALA A 14 20.648 -4.665 4.262 1.00 0.00 H new ATOM 0 HB1 ALA A 14 20.066 -2.450 3.304 1.00 0.00 H new ATOM 0 HB2 ALA A 14 20.130 -3.709 2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 14 18.558 -3.135 2.653 1.00 0.00 H new ATOM 170 N ALA A 16 18.282 -4.690 8.024 1.00 0.00 N ATOM 171 CA ALA A 16 19.169 -4.720 9.182 1.00 0.00 C ATOM 172 C ALA A 16 20.618 -4.472 8.766 1.00 0.00 C ATOM 173 O ALA A 16 21.313 -3.655 9.367 1.00 0.00 O ATOM 174 CB ALA A 16 19.068 -6.074 9.886 1.00 0.00 C ATOM 0 HA ALA A 16 18.860 -3.928 9.865 1.00 0.00 H new ATOM 0 HB1 ALA A 16 19.734 -6.086 10.749 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.042 -6.236 10.217 1.00 0.00 H new ATOM 0 HB3 ALA A 16 19.356 -6.866 9.195 1.00 0.00 H new ATOM 180 N ALA A 17 21.071 -5.191 7.738 1.00 0.00 N ATOM 181 CA ALA A 17 22.447 -5.046 7.262 1.00 0.00 C ATOM 182 C ALA A 17 22.720 -3.619 6.795 1.00 0.00 C ATOM 183 O ALA A 17 23.700 -2.997 7.207 1.00 0.00 O ATOM 184 CB ALA A 17 22.700 -6.017 6.107 1.00 0.00 C ATOM 0 H ALA A 17 20.512 -5.872 7.224 1.00 0.00 H new ATOM 0 HA ALA A 17 23.118 -5.273 8.090 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.726 -5.905 5.756 1.00 0.00 H new ATOM 0 HB2 ALA A 17 22.543 -7.040 6.450 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.011 -5.799 5.291 1.00 0.00 H new ATOM 190 N CYS A 18 21.844 -3.106 5.939 1.00 0.00 N ATOM 191 CA CYS A 18 21.992 -1.752 5.426 1.00 0.00 C ATOM 192 C CYS A 18 21.897 -0.742 6.564 1.00 0.00 C ATOM 193 O CYS A 18 22.665 0.218 6.624 1.00 0.00 O ATOM 194 CB CYS A 18 20.896 -1.471 4.396 1.00 0.00 C ATOM 195 SG CYS A 18 21.177 -2.480 2.919 1.00 0.00 S ATOM 0 H CYS A 18 21.027 -3.606 5.587 1.00 0.00 H new ATOM 0 HA CYS A 18 22.970 -1.659 4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.918 -1.695 4.821 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.894 -0.414 4.131 1.00 0.00 H new ATOM 268 N ILE A 25 29.685 2.607 6.870 1.00 0.00 N ATOM 269 CA ILE A 25 29.358 3.087 5.534 1.00 0.00 C ATOM 270 C ILE A 25 29.748 4.553 5.378 1.00 0.00 C ATOM 271 O ILE A 25 30.292 4.956 4.350 1.00 0.00 O ATOM 272 CB ILE A 25 27.858 2.916 5.281 1.00 0.00 C ATOM 273 CG1 ILE A 25 27.617 2.693 3.786 1.00 0.00 C ATOM 274 CG2 ILE A 25 27.107 4.172 5.734 1.00 0.00 C ATOM 275 CD1 ILE A 25 28.067 3.930 3.006 1.00 0.00 C ATOM 0 HA ILE A 25 29.919 2.503 4.805 1.00 0.00 H new ATOM 0 HB ILE A 25 27.495 2.057 5.845 1.00 0.00 H new ATOM 0 HG12 ILE A 25 28.166 1.815 3.445 1.00 0.00 H new ATOM 0 HG13 ILE A 25 26.560 2.499 3.602 1.00 0.00 H new ATOM 0 HG21 ILE A 25 26.040 4.044 5.551 1.00 0.00 H new ATOM 0 HG22 ILE A 25 27.276 4.333 6.799 1.00 0.00 H new ATOM 0 HG23 ILE A 25 27.470 5.034 5.175 1.00 0.00 H new ATOM 0 HD11 ILE A 25 27.895 3.771 1.941 1.00 0.00 H new ATOM 0 HD12 ILE A 25 27.498 4.798 3.340 1.00 0.00 H new ATOM 0 HD13 ILE A 25 29.129 4.104 3.180 1.00 0.00 H new ATOM 287 N PHE A 26 29.465 5.343 6.406 1.00 0.00 N ATOM 288 CA PHE A 26 29.788 6.765 6.379 1.00 0.00 C ATOM 289 C PHE A 26 31.291 6.972 6.235 1.00 0.00 C ATOM 290 O PHE A 26 31.741 7.784 5.426 1.00 0.00 O ATOM 291 CB PHE A 26 29.301 7.434 7.665 1.00 0.00 C ATOM 292 CG PHE A 26 29.633 8.907 7.621 1.00 0.00 C ATOM 293 CD1 PHE A 26 28.943 9.753 6.746 1.00 0.00 C ATOM 294 CD2 PHE A 26 30.629 9.426 8.457 1.00 0.00 C ATOM 295 CE1 PHE A 26 29.249 11.118 6.705 1.00 0.00 C ATOM 296 CE2 PHE A 26 30.934 10.792 8.416 1.00 0.00 C ATOM 297 CZ PHE A 26 30.244 11.638 7.540 1.00 0.00 C ATOM 0 H PHE A 26 29.015 5.026 7.265 1.00 0.00 H new ATOM 0 HA PHE A 26 29.288 7.215 5.522 1.00 0.00 H new ATOM 0 HB2 PHE A 26 28.225 7.296 7.775 1.00 0.00 H new ATOM 0 HB3 PHE A 26 29.773 6.969 8.531 1.00 0.00 H new ATOM 0 HD1 PHE A 26 28.174 9.353 6.102 1.00 0.00 H new ATOM 0 HD2 PHE A 26 31.162 8.773 9.133 1.00 0.00 H new ATOM 0 HE1 PHE A 26 28.717 11.770 6.028 1.00 0.00 H new ATOM 0 HE2 PHE A 26 31.702 11.193 9.061 1.00 0.00 H new ATOM 0 HZ PHE A 26 30.480 12.692 7.509 1.00 0.00 H new ATOM 307 N THR A 27 32.064 6.233 7.023 1.00 0.00 N ATOM 308 CA THR A 27 33.516 6.346 6.971 1.00 0.00 C ATOM 309 C THR A 27 34.032 5.940 5.597 1.00 0.00 C ATOM 310 O THR A 27 34.877 6.619 5.017 1.00 0.00 O ATOM 311 CB THR A 27 34.152 5.456 8.042 1.00 0.00 C ATOM 312 OG1 THR A 27 35.558 5.418 7.846 1.00 0.00 O ATOM 313 CG2 THR A 27 33.583 4.040 7.937 1.00 0.00 C ATOM 0 H THR A 27 31.713 5.555 7.700 1.00 0.00 H new ATOM 0 HA THR A 27 33.788 7.385 7.158 1.00 0.00 H new ATOM 0 HB THR A 27 33.931 5.860 9.030 1.00 0.00 H new ATOM 0 HG1 THR A 27 35.969 4.850 8.531 1.00 0.00 H new ATOM 0 HG21 THR A 27 34.037 3.408 8.700 1.00 0.00 H new ATOM 0 HG22 THR A 27 32.504 4.070 8.085 1.00 0.00 H new ATOM 0 HG23 THR A 27 33.802 3.632 6.950 1.00 0.00 H new ATOM 321 N GLY A 28 33.520 4.828 5.080 1.00 0.00 N ATOM 322 CA GLY A 28 33.939 4.349 3.770 1.00 0.00 C ATOM 323 C GLY A 28 33.527 5.329 2.677 1.00 0.00 C ATOM 324 O GLY A 28 34.305 5.625 1.771 1.00 0.00 O ATOM 0 H GLY A 28 32.821 4.247 5.543 1.00 0.00 H new ATOM 0 HA2 GLY A 28 35.021 4.215 3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 28 33.495 3.373 3.576 1.00 0.00 H new ATOM 328 N VAL A 29 32.299 5.833 2.772 1.00 0.00 N ATOM 329 CA VAL A 29 31.796 6.784 1.789 1.00 0.00 C ATOM 330 C VAL A 29 32.613 8.074 1.824 1.00 0.00 C ATOM 331 O VAL A 29 33.010 8.597 0.783 1.00 0.00 O ATOM 332 CB VAL A 29 30.321 7.087 2.077 1.00 0.00 C ATOM 333 CG1 VAL A 29 29.978 8.501 1.608 1.00 0.00 C ATOM 334 CG2 VAL A 29 29.441 6.082 1.331 1.00 0.00 C ATOM 0 H VAL A 29 31.640 5.600 3.514 1.00 0.00 H new ATOM 0 HA VAL A 29 31.888 6.346 0.795 1.00 0.00 H new ATOM 0 HB VAL A 29 30.143 7.010 3.150 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.928 8.709 1.816 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.602 9.221 2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.158 8.583 0.536 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.392 6.296 1.535 1.00 0.00 H new ATOM 0 HG22 VAL A 29 29.626 6.161 0.260 1.00 0.00 H new ATOM 0 HG23 VAL A 29 29.677 5.072 1.667 1.00 0.00 H new ATOM 355 N VAL A 31 35.572 8.413 3.368 1.00 0.00 N ATOM 356 CA VAL A 31 36.964 8.064 3.144 1.00 0.00 C ATOM 357 C VAL A 31 37.228 7.824 1.660 1.00 0.00 C ATOM 358 O VAL A 31 38.212 8.316 1.108 1.00 0.00 O ATOM 359 CB VAL A 31 37.316 6.812 3.944 1.00 0.00 C ATOM 360 CG1 VAL A 31 38.658 6.268 3.466 1.00 0.00 C ATOM 361 CG2 VAL A 31 37.415 7.169 5.429 1.00 0.00 C ATOM 0 HA VAL A 31 37.589 8.894 3.475 1.00 0.00 H new ATOM 0 HB VAL A 31 36.542 6.058 3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 31 38.912 5.374 4.036 1.00 0.00 H new ATOM 0 HG12 VAL A 31 38.593 6.017 2.407 1.00 0.00 H new ATOM 0 HG13 VAL A 31 39.430 7.023 3.613 1.00 0.00 H new ATOM 0 HG21 VAL A 31 37.666 6.276 6.002 1.00 0.00 H new ATOM 0 HG22 VAL A 31 38.190 7.922 5.571 1.00 0.00 H new ATOM 0 HG23 VAL A 31 36.459 7.564 5.773 1.00 0.00 H new ATOM 371 N VAL A 32 36.339 7.068 1.018 1.00 0.00 N ATOM 372 CA VAL A 32 36.484 6.774 -0.399 1.00 0.00 C ATOM 373 C VAL A 32 36.374 8.042 -1.234 1.00 0.00 C ATOM 374 O VAL A 32 37.186 8.278 -2.128 1.00 0.00 O ATOM 375 CB VAL A 32 35.410 5.781 -0.833 1.00 0.00 C ATOM 376 CG1 VAL A 32 35.304 5.783 -2.356 1.00 0.00 C ATOM 377 CG2 VAL A 32 35.799 4.382 -0.355 1.00 0.00 C ATOM 0 H VAL A 32 35.517 6.652 1.456 1.00 0.00 H new ATOM 0 HA VAL A 32 37.471 6.341 -0.558 1.00 0.00 H new ATOM 0 HB VAL A 32 34.450 6.065 -0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 32 34.537 5.074 -2.668 1.00 0.00 H new ATOM 0 HG12 VAL A 32 35.037 6.782 -2.701 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.262 5.494 -2.788 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.035 3.667 -0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 32 36.756 4.101 -0.793 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.883 4.379 0.732 1.00 0.00 H new ATOM 387 N VAL A 33 35.371 8.859 -0.935 1.00 0.00 N ATOM 388 CA VAL A 33 35.181 10.099 -1.669 1.00 0.00 C ATOM 389 C VAL A 33 36.366 11.018 -1.441 1.00 0.00 C ATOM 390 O VAL A 33 36.903 11.600 -2.383 1.00 0.00 O ATOM 391 CB VAL A 33 33.900 10.788 -1.208 1.00 0.00 C ATOM 392 CG1 VAL A 33 32.717 9.838 -1.389 1.00 0.00 C ATOM 393 CG2 VAL A 33 34.027 11.169 0.268 1.00 0.00 C ATOM 0 H VAL A 33 34.686 8.687 -0.199 1.00 0.00 H new ATOM 0 HA VAL A 33 35.101 9.872 -2.732 1.00 0.00 H new ATOM 0 HB VAL A 33 33.738 11.687 -1.802 1.00 0.00 H new ATOM 0 HG11 VAL A 33 31.802 10.330 -1.060 1.00 0.00 H new ATOM 0 HG12 VAL A 33 32.625 9.567 -2.441 1.00 0.00 H new ATOM 0 HG13 VAL A 33 32.879 8.938 -0.796 1.00 0.00 H new ATOM 0 HG21 VAL A 33 33.112 11.661 0.597 1.00 0.00 H new ATOM 0 HG22 VAL A 33 34.190 10.270 0.863 1.00 0.00 H new ATOM 0 HG23 VAL A 33 34.870 11.847 0.397 1.00 0.00 H new ATOM 412 N LEU A 35 39.789 10.460 -0.218 1.00 0.00 N ATOM 413 CA LEU A 35 40.919 9.898 -0.932 1.00 0.00 C ATOM 414 C LEU A 35 40.749 10.075 -2.439 1.00 0.00 C ATOM 415 O LEU A 35 41.721 10.321 -3.154 1.00 0.00 O ATOM 416 CB LEU A 35 41.047 8.411 -0.586 1.00 0.00 C ATOM 417 CG LEU A 35 42.239 7.815 -1.324 1.00 0.00 C ATOM 418 CD1 LEU A 35 43.487 8.626 -0.984 1.00 0.00 C ATOM 419 CD2 LEU A 35 42.439 6.363 -0.883 1.00 0.00 C ATOM 0 HA LEU A 35 41.826 10.423 -0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 35 41.173 8.287 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 35 40.134 7.883 -0.862 1.00 0.00 H new ATOM 0 HG LEU A 35 42.060 7.843 -2.399 1.00 0.00 H new ATOM 0 HD11 LEU A 35 44.347 8.208 -1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 35 43.343 9.662 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 35 43.663 8.589 0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 35 43.292 5.937 -1.411 1.00 0.00 H new ATOM 0 HD22 LEU A 35 42.624 6.331 0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 35 41.544 5.786 -1.114 1.00 0.00 H new ATOM 431 N LYS A 36 39.513 9.963 -2.922 1.00 0.00 N ATOM 432 CA LYS A 36 39.244 10.123 -4.337 1.00 0.00 C ATOM 433 C LYS A 36 39.516 11.558 -4.796 1.00 0.00 C ATOM 434 O LYS A 36 40.160 11.777 -5.824 1.00 0.00 O ATOM 435 CB LYS A 36 37.788 9.759 -4.609 1.00 0.00 C ATOM 436 CG LYS A 36 37.411 10.199 -6.015 1.00 0.00 C ATOM 437 CD LYS A 36 37.999 9.221 -7.033 1.00 0.00 C ATOM 438 CE LYS A 36 36.938 8.191 -7.419 1.00 0.00 C ATOM 439 NZ LYS A 36 36.935 8.014 -8.899 1.00 0.00 N1+ ATOM 0 H LYS A 36 38.691 9.763 -2.353 1.00 0.00 H new ATOM 0 HA LYS A 36 39.907 9.463 -4.896 1.00 0.00 H new ATOM 0 HB2 LYS A 36 37.644 8.684 -4.502 1.00 0.00 H new ATOM 0 HB3 LYS A 36 37.139 10.242 -3.879 1.00 0.00 H new ATOM 0 HG2 LYS A 36 36.326 10.237 -6.117 1.00 0.00 H new ATOM 0 HG3 LYS A 36 37.784 11.205 -6.205 1.00 0.00 H new ATOM 0 HD2 LYS A 36 38.337 9.760 -7.918 1.00 0.00 H new ATOM 0 HD3 LYS A 36 38.871 8.721 -6.612 1.00 0.00 H new ATOM 0 HE2 LYS A 36 37.143 7.240 -6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 36 35.956 8.519 -7.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 36.213 7.313 -9.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 36.719 8.923 -9.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 37.870 7.682 -9.211 1.00 0.00 H new ATOM 453 N HIS A 37 39.011 12.529 -4.039 1.00 0.00 N ATOM 454 CA HIS A 37 39.190 13.939 -4.390 1.00 0.00 C ATOM 455 C HIS A 37 39.981 14.689 -3.316 1.00 0.00 C ATOM 456 O HIS A 37 40.690 15.651 -3.612 1.00 0.00 O ATOM 457 CB HIS A 37 37.819 14.598 -4.560 1.00 0.00 C ATOM 458 CG HIS A 37 37.014 13.829 -5.570 1.00 0.00 C ATOM 459 ND1 HIS A 37 37.214 13.960 -6.935 1.00 0.00 N ATOM 460 CD2 HIS A 37 36.001 12.913 -5.427 1.00 0.00 C ATOM 461 CE1 HIS A 37 36.341 13.143 -7.554 1.00 0.00 C ATOM 462 NE2 HIS A 37 35.577 12.481 -6.680 1.00 0.00 N ATOM 0 H HIS A 37 38.478 12.369 -3.184 1.00 0.00 H new ATOM 0 HA HIS A 37 39.753 13.987 -5.322 1.00 0.00 H new ATOM 0 HB2 HIS A 37 37.295 14.623 -3.605 1.00 0.00 H new ATOM 0 HB3 HIS A 37 37.938 15.631 -4.885 1.00 0.00 H new ATOM 0 HD2 HIS A 37 35.595 12.578 -4.484 1.00 0.00 H new ATOM 0 HE1 HIS A 37 36.267 13.036 -8.626 1.00 0.00 H new ATOM 0 HE2 HIS A 37 34.842 11.805 -6.887 1.00 0.00 H new ATOM 470 N CYS A 38 39.847 14.247 -2.070 1.00 0.00 N ATOM 471 CA CYS A 38 40.538 14.880 -0.957 1.00 0.00 C ATOM 472 C CYS A 38 42.046 14.887 -1.194 1.00 0.00 C ATOM 473 O CYS A 38 42.534 15.855 -1.755 1.00 0.00 O ATOM 474 CB CYS A 38 40.229 14.125 0.342 1.00 0.00 C ATOM 475 SG CYS A 38 38.556 14.529 0.919 1.00 0.00 S ATOM 476 OXT CYS A 38 42.690 13.925 -0.808 1.00 0.00 O ATOM 0 H CYS A 38 39.265 13.452 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 38 40.190 15.910 -0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 38 40.315 13.051 0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 38 40.959 14.389 1.107 1.00 0.00 H new ATOM 0 HG CYS A 38 38.308 13.881 2.018 1.00 0.00 H new