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= 0 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= -0.521 K(o=-0.52,f=0) USER MOD Single : A 38 CYS SG : rot 61:sc= 0.458 USER MOD ----------------------------------------------------------------- ATOM 26 N PRO A 3 10.611 -10.915 -10.010 1.00 0.00 N ATOM 27 CA PRO A 3 11.256 -9.587 -9.815 1.00 0.00 C ATOM 28 C PRO A 3 10.753 -8.883 -8.557 1.00 0.00 C ATOM 29 O PRO A 3 11.530 -8.267 -7.825 1.00 0.00 O ATOM 30 CB PRO A 3 10.851 -8.813 -11.071 1.00 0.00 C ATOM 31 CG PRO A 3 10.575 -9.846 -12.097 1.00 0.00 C ATOM 32 CD PRO A 3 9.981 -11.013 -11.333 1.00 0.00 C ATOM 0 HA PRO A 3 12.335 -9.666 -9.681 1.00 0.00 H new ATOM 0 HB2 PRO A 3 9.971 -8.197 -10.886 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.647 -8.142 -11.393 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.882 -9.476 -12.853 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.487 -10.139 -12.617 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.896 -10.938 -11.267 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.206 -11.964 -11.815 1.00 0.00 H new ATOM 40 N VAL A 4 9.450 -8.978 -8.314 1.00 0.00 N ATOM 41 CA VAL A 4 8.851 -8.345 -7.144 1.00 0.00 C ATOM 42 C VAL A 4 9.403 -8.956 -5.861 1.00 0.00 C ATOM 43 O VAL A 4 9.771 -8.241 -4.929 1.00 0.00 O ATOM 44 CB VAL A 4 7.331 -8.513 -7.179 1.00 0.00 C ATOM 45 CG1 VAL A 4 6.735 -8.053 -5.846 1.00 0.00 C ATOM 46 CG2 VAL A 4 6.751 -7.667 -8.314 1.00 0.00 C ATOM 0 H VAL A 4 8.792 -9.484 -8.907 1.00 0.00 H new ATOM 0 HA VAL A 4 9.099 -7.284 -7.163 1.00 0.00 H new ATOM 0 HB VAL A 4 7.086 -9.562 -7.344 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.652 -8.173 -5.871 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.148 -8.654 -5.036 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.980 -7.004 -5.680 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.668 -7.786 -8.340 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.997 -6.618 -8.148 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.174 -7.993 -9.264 1.00 0.00 H new ATOM 56 N CYS A 5 9.460 -10.283 -5.823 1.00 0.00 N ATOM 57 CA CYS A 5 9.972 -10.982 -4.651 1.00 0.00 C ATOM 58 C CYS A 5 11.444 -10.649 -4.430 1.00 0.00 C ATOM 59 O CYS A 5 11.898 -10.520 -3.293 1.00 0.00 O ATOM 60 CB CYS A 5 9.803 -12.493 -4.824 1.00 0.00 C ATOM 61 SG CYS A 5 8.114 -12.965 -4.379 1.00 0.00 S ATOM 0 H CYS A 5 9.160 -10.892 -6.584 1.00 0.00 H new ATOM 0 HA CYS A 5 9.404 -10.655 -3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.012 -12.777 -5.855 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.518 -13.024 -4.196 1.00 0.00 H new ATOM 0 HG CYS A 5 7.969 -14.248 -4.528 1.00 0.00 H new ATOM 66 N ALA A 6 12.185 -10.513 -5.524 1.00 0.00 N ATOM 67 CA ALA A 6 13.606 -10.201 -5.438 1.00 0.00 C ATOM 68 C ALA A 6 13.823 -8.850 -4.761 1.00 0.00 C ATOM 69 O ALA A 6 14.750 -8.686 -3.967 1.00 0.00 O ATOM 70 CB ALA A 6 14.218 -10.174 -6.840 1.00 0.00 C ATOM 0 H ALA A 6 11.828 -10.613 -6.474 1.00 0.00 H new ATOM 0 HA ALA A 6 14.092 -10.973 -4.841 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.280 -9.940 -6.769 1.00 0.00 H new ATOM 0 HB2 ALA A 6 14.092 -11.149 -7.311 1.00 0.00 H new ATOM 0 HB3 ALA A 6 13.719 -9.414 -7.440 1.00 0.00 H new ATOM 76 N VAL A 7 12.963 -7.888 -5.076 1.00 0.00 N ATOM 77 CA VAL A 7 13.069 -6.562 -4.490 1.00 0.00 C ATOM 78 C VAL A 7 12.845 -6.621 -2.982 1.00 0.00 C ATOM 79 O VAL A 7 13.580 -6.003 -2.210 1.00 0.00 O ATOM 80 CB VAL A 7 12.038 -5.636 -5.127 1.00 0.00 C ATOM 81 CG1 VAL A 7 11.979 -4.332 -4.340 1.00 0.00 C ATOM 82 CG2 VAL A 7 12.441 -5.341 -6.573 1.00 0.00 C ATOM 0 H VAL A 7 12.189 -8.003 -5.731 1.00 0.00 H new ATOM 0 HA VAL A 7 14.071 -6.177 -4.678 1.00 0.00 H new ATOM 0 HB VAL A 7 11.059 -6.115 -5.115 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.243 -3.667 -4.792 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.694 -4.542 -3.309 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.958 -3.853 -4.355 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.704 -4.679 -7.028 1.00 0.00 H new ATOM 0 HG22 VAL A 7 13.419 -4.860 -6.587 1.00 0.00 H new ATOM 0 HG23 VAL A 7 12.487 -6.274 -7.135 1.00 0.00 H new ATOM 92 N ALA A 8 11.826 -7.367 -2.570 1.00 0.00 N ATOM 93 CA ALA A 8 11.510 -7.501 -1.152 1.00 0.00 C ATOM 94 C ALA A 8 12.667 -8.159 -0.407 1.00 0.00 C ATOM 95 O ALA A 8 12.937 -7.836 0.748 1.00 0.00 O ATOM 96 CB ALA A 8 10.242 -8.339 -0.975 1.00 0.00 C ATOM 0 H ALA A 8 11.207 -7.886 -3.193 1.00 0.00 H new ATOM 0 HA ALA A 8 11.346 -6.506 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.014 -8.434 0.087 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.410 -7.852 -1.483 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.398 -9.330 -1.402 1.00 0.00 H new ATOM 102 N ALA A 9 13.344 -9.086 -1.076 1.00 0.00 N ATOM 103 CA ALA A 9 14.468 -9.785 -0.466 1.00 0.00 C ATOM 104 C ALA A 9 15.561 -8.796 -0.072 1.00 0.00 C ATOM 105 O ALA A 9 16.193 -8.940 0.975 1.00 0.00 O ATOM 106 CB ALA A 9 15.038 -10.810 -1.447 1.00 0.00 C ATOM 0 H ALA A 9 13.136 -9.369 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 9 14.113 -10.296 0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.878 -11.329 -0.984 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.265 -11.532 -1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.378 -10.301 -2.349 1.00 0.00 H new ATOM 123 N ALA A 11 15.037 -5.675 0.574 1.00 0.00 N ATOM 124 CA ALA A 11 14.495 -4.839 1.638 1.00 0.00 C ATOM 125 C ALA A 11 14.725 -5.488 2.999 1.00 0.00 C ATOM 126 O ALA A 11 15.004 -4.806 3.984 1.00 0.00 O ATOM 127 CB ALA A 11 12.995 -4.623 1.418 1.00 0.00 C ATOM 0 HA ALA A 11 15.007 -3.877 1.617 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.596 -3.997 2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.835 -4.132 0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.484 -5.586 1.422 1.00 0.00 H new ATOM 133 N ALA A 12 14.606 -6.811 3.045 1.00 0.00 N ATOM 134 CA ALA A 12 14.803 -7.544 4.290 1.00 0.00 C ATOM 135 C ALA A 12 16.286 -7.827 4.520 1.00 0.00 C ATOM 136 O ALA A 12 16.756 -7.838 5.658 1.00 0.00 O ATOM 137 CB ALA A 12 14.032 -8.863 4.247 1.00 0.00 C ATOM 0 H ALA A 12 14.376 -7.394 2.240 1.00 0.00 H new ATOM 0 HA ALA A 12 14.431 -6.931 5.111 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.185 -9.404 5.181 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.969 -8.659 4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.391 -9.468 3.414 1.00 0.00 H new ATOM 143 N ALA A 13 17.016 -8.055 3.433 1.00 0.00 N ATOM 144 CA ALA A 13 18.444 -8.338 3.527 1.00 0.00 C ATOM 145 C ALA A 13 19.184 -7.161 4.151 1.00 0.00 C ATOM 146 O ALA A 13 20.238 -7.329 4.770 1.00 0.00 O ATOM 147 CB ALA A 13 19.012 -8.623 2.134 1.00 0.00 C ATOM 0 H ALA A 13 16.646 -8.050 2.483 1.00 0.00 H new ATOM 0 HA ALA A 13 18.581 -9.214 4.161 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.079 -8.833 2.212 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.503 -9.485 1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.860 -7.754 1.494 1.00 0.00 H new ATOM 153 N ALA A 14 18.628 -5.966 3.985 1.00 0.00 N ATOM 154 CA ALA A 14 19.244 -4.768 4.538 1.00 0.00 C ATOM 155 C ALA A 14 19.283 -4.839 6.060 1.00 0.00 C ATOM 156 O ALA A 14 20.249 -4.403 6.683 1.00 0.00 O ATOM 157 CB ALA A 14 18.465 -3.527 4.105 1.00 0.00 C ATOM 0 H ALA A 14 17.759 -5.803 3.476 1.00 0.00 H new ATOM 0 HA ALA A 14 20.265 -4.704 4.161 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.935 -2.638 4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 14 18.465 -3.459 3.017 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.438 -3.598 4.464 1.00 0.00 H new ATOM 170 N ALA A 16 20.367 -6.470 8.045 1.00 0.00 N ATOM 171 CA ALA A 16 21.744 -6.658 8.491 1.00 0.00 C ATOM 172 C ALA A 16 22.695 -5.736 7.729 1.00 0.00 C ATOM 173 O ALA A 16 23.410 -4.933 8.330 1.00 0.00 O ATOM 174 CB ALA A 16 22.167 -8.113 8.281 1.00 0.00 C ATOM 0 HA ALA A 16 21.794 -6.411 9.552 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.196 -8.245 8.616 1.00 0.00 H new ATOM 0 HB2 ALA A 16 21.512 -8.769 8.854 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.095 -8.364 7.223 1.00 0.00 H new ATOM 180 N ALA A 17 22.708 -5.865 6.403 1.00 0.00 N ATOM 181 CA ALA A 17 23.587 -5.045 5.569 1.00 0.00 C ATOM 182 C ALA A 17 23.253 -3.562 5.709 1.00 0.00 C ATOM 183 O ALA A 17 24.143 -2.733 5.904 1.00 0.00 O ATOM 184 CB ALA A 17 23.450 -5.461 4.105 1.00 0.00 C ATOM 0 H ALA A 17 22.125 -6.524 5.886 1.00 0.00 H new ATOM 0 HA ALA A 17 24.613 -5.202 5.903 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.107 -4.847 3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.727 -6.510 3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.418 -5.324 3.783 1.00 0.00 H new ATOM 190 N CYS A 18 21.969 -3.239 5.615 1.00 0.00 N ATOM 191 CA CYS A 18 21.521 -1.859 5.734 1.00 0.00 C ATOM 192 C CYS A 18 21.859 -1.304 7.110 1.00 0.00 C ATOM 193 O CYS A 18 22.265 -0.148 7.244 1.00 0.00 O ATOM 194 CB CYS A 18 20.009 -1.792 5.519 1.00 0.00 C ATOM 195 SG CYS A 18 19.622 -2.172 3.791 1.00 0.00 S ATOM 0 H CYS A 18 21.221 -3.914 5.457 1.00 0.00 H new ATOM 0 HA CYS A 18 22.030 -1.261 4.978 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.506 -2.499 6.179 1.00 0.00 H new ATOM 0 HB3 CYS A 18 19.639 -0.799 5.775 1.00 0.00 H new ATOM 268 N ILE A 25 28.464 2.029 2.212 1.00 0.00 N ATOM 269 CA ILE A 25 29.905 1.919 2.345 1.00 0.00 C ATOM 270 C ILE A 25 30.604 2.966 1.501 1.00 0.00 C ATOM 271 O ILE A 25 31.679 3.453 1.846 1.00 0.00 O ATOM 272 CB ILE A 25 30.324 0.527 1.904 1.00 0.00 C ATOM 273 CG1 ILE A 25 31.813 0.506 1.554 1.00 0.00 C ATOM 274 CG2 ILE A 25 29.510 0.107 0.681 1.00 0.00 C ATOM 275 CD1 ILE A 25 32.617 1.230 2.632 1.00 0.00 C ATOM 0 HA ILE A 25 30.188 2.085 3.384 1.00 0.00 H new ATOM 0 HB ILE A 25 30.141 -0.169 2.723 1.00 0.00 H new ATOM 0 HG12 ILE A 25 32.158 -0.524 1.462 1.00 0.00 H new ATOM 0 HG13 ILE A 25 31.974 0.983 0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 25 29.813 -0.892 0.368 1.00 0.00 H new ATOM 0 HG22 ILE A 25 28.450 0.102 0.934 1.00 0.00 H new ATOM 0 HG23 ILE A 25 29.685 0.811 -0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 25 33.675 1.209 2.372 1.00 0.00 H new ATOM 0 HD12 ILE A 25 32.281 2.265 2.703 1.00 0.00 H new ATOM 0 HD13 ILE A 25 32.469 0.734 3.591 1.00 0.00 H new ATOM 287 N PHE A 26 29.980 3.304 0.398 1.00 0.00 N ATOM 288 CA PHE A 26 30.544 4.298 -0.507 1.00 0.00 C ATOM 289 C PHE A 26 30.820 5.601 0.238 1.00 0.00 C ATOM 290 O PHE A 26 31.867 6.219 0.043 1.00 0.00 O ATOM 291 CB PHE A 26 29.587 4.563 -1.671 1.00 0.00 C ATOM 292 CG PHE A 26 30.213 5.553 -2.629 1.00 0.00 C ATOM 293 CD1 PHE A 26 31.257 5.148 -3.470 1.00 0.00 C ATOM 294 CD2 PHE A 26 29.747 6.873 -2.679 1.00 0.00 C ATOM 295 CE1 PHE A 26 31.835 6.062 -4.360 1.00 0.00 C ATOM 296 CE2 PHE A 26 30.327 7.788 -3.569 1.00 0.00 C ATOM 297 CZ PHE A 26 31.369 7.381 -4.410 1.00 0.00 C ATOM 0 H PHE A 26 29.087 2.913 0.100 1.00 0.00 H new ATOM 0 HA PHE A 26 31.483 3.908 -0.900 1.00 0.00 H new ATOM 0 HB2 PHE A 26 29.363 3.631 -2.190 1.00 0.00 H new ATOM 0 HB3 PHE A 26 28.641 4.954 -1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 26 31.617 4.130 -3.432 1.00 0.00 H new ATOM 0 HD2 PHE A 26 28.941 7.186 -2.032 1.00 0.00 H new ATOM 0 HE1 PHE A 26 32.640 5.749 -5.008 1.00 0.00 H new ATOM 0 HE2 PHE A 26 29.970 8.807 -3.606 1.00 0.00 H new ATOM 0 HZ PHE A 26 31.814 8.085 -5.098 1.00 0.00 H new ATOM 307 N THR A 27 29.886 6.020 1.091 1.00 0.00 N ATOM 308 CA THR A 27 30.069 7.251 1.844 1.00 0.00 C ATOM 309 C THR A 27 31.337 7.177 2.685 1.00 0.00 C ATOM 310 O THR A 27 32.123 8.122 2.718 1.00 0.00 O ATOM 311 CB THR A 27 28.866 7.479 2.760 1.00 0.00 C ATOM 312 OG1 THR A 27 27.691 7.591 1.971 1.00 0.00 O ATOM 313 CG2 THR A 27 29.065 8.759 3.573 1.00 0.00 C ATOM 0 H THR A 27 29.010 5.531 1.273 1.00 0.00 H new ATOM 0 HA THR A 27 30.158 8.079 1.141 1.00 0.00 H new ATOM 0 HB THR A 27 28.768 6.637 3.445 1.00 0.00 H new ATOM 0 HG1 THR A 27 26.917 7.736 2.555 1.00 0.00 H new ATOM 0 HG21 THR A 27 28.204 8.915 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 27 29.966 8.668 4.180 1.00 0.00 H new ATOM 0 HG23 THR A 27 29.167 9.608 2.896 1.00 0.00 H new ATOM 321 N GLY A 28 31.533 6.050 3.361 1.00 0.00 N ATOM 322 CA GLY A 28 32.717 5.875 4.193 1.00 0.00 C ATOM 323 C GLY A 28 33.980 5.843 3.340 1.00 0.00 C ATOM 324 O GLY A 28 34.985 6.470 3.676 1.00 0.00 O ATOM 0 H GLY A 28 30.896 5.253 3.350 1.00 0.00 H new ATOM 0 HA2 GLY A 28 32.782 6.688 4.916 1.00 0.00 H new ATOM 0 HA3 GLY A 28 32.633 4.949 4.762 1.00 0.00 H new ATOM 328 N VAL A 29 33.919 5.116 2.229 1.00 0.00 N ATOM 329 CA VAL A 29 35.055 5.012 1.329 1.00 0.00 C ATOM 330 C VAL A 29 35.379 6.368 0.707 1.00 0.00 C ATOM 331 O VAL A 29 36.543 6.761 0.625 1.00 0.00 O ATOM 332 CB VAL A 29 34.747 3.996 0.230 1.00 0.00 C ATOM 333 CG1 VAL A 29 35.728 4.175 -0.922 1.00 0.00 C ATOM 334 CG2 VAL A 29 34.890 2.580 0.791 1.00 0.00 C ATOM 0 H VAL A 29 33.095 4.592 1.933 1.00 0.00 H new ATOM 0 HA VAL A 29 35.922 4.680 1.900 1.00 0.00 H new ATOM 0 HB VAL A 29 33.729 4.151 -0.128 1.00 0.00 H new ATOM 0 HG11 VAL A 29 35.506 3.449 -1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.635 5.183 -1.325 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.745 4.020 -0.561 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.670 1.854 0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 29 35.909 2.431 1.148 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.192 2.444 1.617 1.00 0.00 H new ATOM 355 N VAL A 31 34.194 9.263 1.871 1.00 0.00 N ATOM 356 CA VAL A 31 34.425 10.197 2.961 1.00 0.00 C ATOM 357 C VAL A 31 35.851 10.071 3.488 1.00 0.00 C ATOM 358 O VAL A 31 36.526 11.073 3.727 1.00 0.00 O ATOM 359 CB VAL A 31 33.427 9.934 4.085 1.00 0.00 C ATOM 360 CG1 VAL A 31 33.884 10.667 5.341 1.00 0.00 C ATOM 361 CG2 VAL A 31 32.049 10.454 3.671 1.00 0.00 C ATOM 0 HA VAL A 31 34.287 11.211 2.585 1.00 0.00 H new ATOM 0 HB VAL A 31 33.370 8.864 4.283 1.00 0.00 H new ATOM 0 HG11 VAL A 31 33.175 10.483 6.148 1.00 0.00 H new ATOM 0 HG12 VAL A 31 34.870 10.306 5.635 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.935 11.737 5.140 1.00 0.00 H new ATOM 0 HG21 VAL A 31 31.334 10.267 4.472 1.00 0.00 H new ATOM 0 HG22 VAL A 31 32.107 11.525 3.479 1.00 0.00 H new ATOM 0 HG23 VAL A 31 31.723 9.940 2.767 1.00 0.00 H new ATOM 371 N VAL A 32 36.303 8.834 3.665 1.00 0.00 N ATOM 372 CA VAL A 32 37.649 8.585 4.161 1.00 0.00 C ATOM 373 C VAL A 32 38.692 9.100 3.182 1.00 0.00 C ATOM 374 O VAL A 32 39.670 9.730 3.577 1.00 0.00 O ATOM 375 CB VAL A 32 37.846 7.089 4.385 1.00 0.00 C ATOM 376 CG1 VAL A 32 39.337 6.783 4.492 1.00 0.00 C ATOM 377 CG2 VAL A 32 37.155 6.681 5.683 1.00 0.00 C ATOM 0 H VAL A 32 35.759 7.993 3.473 1.00 0.00 H new ATOM 0 HA VAL A 32 37.772 9.116 5.105 1.00 0.00 H new ATOM 0 HB VAL A 32 37.419 6.535 3.549 1.00 0.00 H new ATOM 0 HG11 VAL A 32 39.478 5.714 4.652 1.00 0.00 H new ATOM 0 HG12 VAL A 32 39.837 7.081 3.570 1.00 0.00 H new ATOM 0 HG13 VAL A 32 39.762 7.335 5.330 1.00 0.00 H new ATOM 0 HG21 VAL A 32 37.293 5.612 5.848 1.00 0.00 H new ATOM 0 HG22 VAL A 32 37.588 7.236 6.516 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.090 6.903 5.614 1.00 0.00 H new ATOM 387 N VAL A 33 38.483 8.831 1.904 1.00 0.00 N ATOM 388 CA VAL A 33 39.421 9.278 0.889 1.00 0.00 C ATOM 389 C VAL A 33 39.507 10.796 0.888 1.00 0.00 C ATOM 390 O VAL A 33 40.588 11.365 0.764 1.00 0.00 O ATOM 391 CB VAL A 33 38.983 8.785 -0.489 1.00 0.00 C ATOM 392 CG1 VAL A 33 39.161 7.270 -0.567 1.00 0.00 C ATOM 393 CG2 VAL A 33 37.510 9.134 -0.711 1.00 0.00 C ATOM 0 H VAL A 33 37.681 8.311 1.548 1.00 0.00 H new ATOM 0 HA VAL A 33 40.404 8.865 1.118 1.00 0.00 H new ATOM 0 HB VAL A 33 39.591 9.264 -1.256 1.00 0.00 H new ATOM 0 HG11 VAL A 33 38.849 6.917 -1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 33 40.209 7.018 -0.407 1.00 0.00 H new ATOM 0 HG13 VAL A 33 38.552 6.792 0.200 1.00 0.00 H new ATOM 0 HG21 VAL A 33 37.197 8.782 -1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 33 36.903 8.654 0.056 1.00 0.00 H new ATOM 0 HG23 VAL A 33 37.379 10.215 -0.654 1.00 0.00 H new ATOM 412 N LEU A 35 38.866 13.136 3.414 1.00 0.00 N ATOM 413 CA LEU A 35 39.640 13.575 4.562 1.00 0.00 C ATOM 414 C LEU A 35 41.048 12.991 4.514 1.00 0.00 C ATOM 415 O LEU A 35 42.026 13.683 4.801 1.00 0.00 O ATOM 416 CB LEU A 35 38.934 13.130 5.848 1.00 0.00 C ATOM 417 CG LEU A 35 39.731 13.609 7.055 1.00 0.00 C ATOM 418 CD1 LEU A 35 39.915 15.118 6.944 1.00 0.00 C ATOM 419 CD2 LEU A 35 38.968 13.285 8.342 1.00 0.00 C ATOM 0 HA LEU A 35 39.718 14.662 4.543 1.00 0.00 H new ATOM 0 HB2 LEU A 35 37.924 13.537 5.881 1.00 0.00 H new ATOM 0 HB3 LEU A 35 38.841 12.044 5.868 1.00 0.00 H new ATOM 0 HG LEU A 35 40.700 13.110 7.081 1.00 0.00 H new ATOM 0 HD11 LEU A 35 40.484 15.479 7.801 1.00 0.00 H new ATOM 0 HD12 LEU A 35 40.453 15.352 6.026 1.00 0.00 H new ATOM 0 HD13 LEU A 35 38.939 15.603 6.926 1.00 0.00 H new ATOM 0 HD21 LEU A 35 39.542 13.630 9.202 1.00 0.00 H new ATOM 0 HD22 LEU A 35 38.000 13.786 8.327 1.00 0.00 H new ATOM 0 HD23 LEU A 35 38.817 12.208 8.414 1.00 0.00 H new ATOM 431 N LYS A 36 41.145 11.720 4.147 1.00 0.00 N ATOM 432 CA LYS A 36 42.440 11.061 4.059 1.00 0.00 C ATOM 433 C LYS A 36 43.307 11.708 2.986 1.00 0.00 C ATOM 434 O LYS A 36 44.517 11.855 3.162 1.00 0.00 O ATOM 435 CB LYS A 36 42.252 9.576 3.739 1.00 0.00 C ATOM 436 CG LYS A 36 41.634 8.863 4.943 1.00 0.00 C ATOM 437 CD LYS A 36 42.631 8.863 6.101 1.00 0.00 C ATOM 438 CE LYS A 36 42.017 8.144 7.303 1.00 0.00 C ATOM 439 NZ LYS A 36 42.993 8.135 8.428 1.00 0.00 N1+ ATOM 0 H LYS A 36 40.349 11.129 3.907 1.00 0.00 H new ATOM 0 HA LYS A 36 42.941 11.166 5.022 1.00 0.00 H new ATOM 0 HB2 LYS A 36 41.609 9.461 2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 36 43.212 9.124 3.490 1.00 0.00 H new ATOM 0 HG2 LYS A 36 40.713 9.363 5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 36 41.369 7.840 4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 36 43.554 8.368 5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 36 42.892 9.887 6.370 1.00 0.00 H new ATOM 0 HE2 LYS A 36 41.098 8.644 7.609 1.00 0.00 H new ATOM 0 HE3 LYS A 36 41.749 7.123 7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 42.576 7.646 9.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 43.858 7.639 8.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 43.227 9.113 8.692 1.00 0.00 H new ATOM 453 N HIS A 37 42.691 12.078 1.869 1.00 0.00 N ATOM 454 CA HIS A 37 43.435 12.688 0.772 1.00 0.00 C ATOM 455 C HIS A 37 43.034 14.145 0.550 1.00 0.00 C ATOM 456 O HIS A 37 43.869 15.046 0.644 1.00 0.00 O ATOM 457 CB HIS A 37 43.193 11.899 -0.516 1.00 0.00 C ATOM 458 CG HIS A 37 43.683 10.487 -0.346 1.00 0.00 C ATOM 459 ND1 HIS A 37 45.022 10.151 -0.456 1.00 0.00 N ATOM 460 CD2 HIS A 37 43.023 9.314 -0.077 1.00 0.00 C ATOM 461 CE1 HIS A 37 45.126 8.823 -0.257 1.00 0.00 C ATOM 462 NE2 HIS A 37 43.936 8.265 -0.022 1.00 0.00 N ATOM 0 H HIS A 37 41.691 11.969 1.699 1.00 0.00 H new ATOM 0 HA HIS A 37 44.491 12.665 1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 37 42.130 11.899 -0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 37 43.710 12.376 -1.349 1.00 0.00 H new ATOM 0 HD2 HIS A 37 41.957 9.219 0.070 1.00 0.00 H new ATOM 0 HE1 HIS A 37 46.057 8.277 -0.284 1.00 0.00 H new ATOM 0 HE2 HIS A 37 43.738 7.281 0.159 1.00 0.00 H new ATOM 470 N CYS A 38 41.760 14.367 0.247 1.00 0.00 N ATOM 471 CA CYS A 38 41.263 15.711 0.001 1.00 0.00 C ATOM 472 C CYS A 38 40.728 16.340 1.284 1.00 0.00 C ATOM 473 O CYS A 38 41.286 16.067 2.333 1.00 0.00 O ATOM 474 CB CYS A 38 40.160 15.656 -1.052 1.00 0.00 C ATOM 475 SG CYS A 38 38.583 15.274 -0.253 1.00 0.00 S ATOM 476 OXT CYS A 38 39.757 17.075 1.197 1.00 0.00 O ATOM 0 H CYS A 38 41.056 13.634 0.166 1.00 0.00 H new ATOM 0 HA CYS A 38 42.086 16.328 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 38 40.093 16.610 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 38 40.394 14.898 -1.800 1.00 0.00 H new ATOM 0 HG CYS A 38 38.297 16.204 0.610 1.00 0.00 H new