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= -0.0731 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.255 X(o=-0.25,f=0) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N PRO A 3 20.082 -7.151 -10.287 1.00 0.00 N ATOM 27 CA PRO A 3 20.267 -5.804 -9.674 1.00 0.00 C ATOM 28 C PRO A 3 19.009 -5.322 -8.954 1.00 0.00 C ATOM 29 O PRO A 3 19.086 -4.731 -7.877 1.00 0.00 O ATOM 30 CB PRO A 3 20.592 -4.902 -10.868 1.00 0.00 C ATOM 31 CG PRO A 3 21.107 -5.817 -11.929 1.00 0.00 C ATOM 32 CD PRO A 3 20.379 -7.144 -11.728 1.00 0.00 C ATOM 0 HA PRO A 3 21.046 -5.806 -8.912 1.00 0.00 H new ATOM 0 HB2 PRO A 3 19.706 -4.366 -11.208 1.00 0.00 H new ATOM 0 HB3 PRO A 3 21.336 -4.151 -10.602 1.00 0.00 H new ATOM 0 HG2 PRO A 3 20.913 -5.412 -12.922 1.00 0.00 H new ATOM 0 HG3 PRO A 3 22.186 -5.947 -11.843 1.00 0.00 H new ATOM 0 HD2 PRO A 3 19.470 -7.199 -12.327 1.00 0.00 H new ATOM 0 HD3 PRO A 3 21.001 -7.992 -12.015 1.00 0.00 H new ATOM 40 N VAL A 4 17.852 -5.581 -9.558 1.00 0.00 N ATOM 41 CA VAL A 4 16.585 -5.167 -8.966 1.00 0.00 C ATOM 42 C VAL A 4 16.370 -5.855 -7.621 1.00 0.00 C ATOM 43 O VAL A 4 16.017 -5.210 -6.633 1.00 0.00 O ATOM 44 CB VAL A 4 15.430 -5.513 -9.910 1.00 0.00 C ATOM 45 CG1 VAL A 4 14.096 -5.274 -9.197 1.00 0.00 C ATOM 46 CG2 VAL A 4 15.507 -4.628 -11.156 1.00 0.00 C ATOM 0 H VAL A 4 17.766 -6.071 -10.449 1.00 0.00 H new ATOM 0 HA VAL A 4 16.615 -4.089 -8.808 1.00 0.00 H new ATOM 0 HB VAL A 4 15.503 -6.561 -10.202 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.275 -5.521 -9.870 1.00 0.00 H new ATOM 0 HG12 VAL A 4 14.040 -5.904 -8.309 1.00 0.00 H new ATOM 0 HG13 VAL A 4 14.023 -4.227 -8.904 1.00 0.00 H new ATOM 0 HG21 VAL A 4 14.685 -4.874 -11.828 1.00 0.00 H new ATOM 0 HG22 VAL A 4 15.435 -3.580 -10.863 1.00 0.00 H new ATOM 0 HG23 VAL A 4 16.456 -4.798 -11.665 1.00 0.00 H new ATOM 56 N CYS A 5 16.584 -7.166 -7.592 1.00 0.00 N ATOM 57 CA CYS A 5 16.414 -7.932 -6.361 1.00 0.00 C ATOM 58 C CYS A 5 17.488 -7.560 -5.344 1.00 0.00 C ATOM 59 O CYS A 5 17.217 -7.464 -4.147 1.00 0.00 O ATOM 60 CB CYS A 5 16.487 -9.429 -6.664 1.00 0.00 C ATOM 61 SG CYS A 5 14.986 -9.944 -7.535 1.00 0.00 S ATOM 0 H CYS A 5 16.873 -7.718 -8.400 1.00 0.00 H new ATOM 0 HA CYS A 5 15.437 -7.695 -5.940 1.00 0.00 H new ATOM 0 HB2 CYS A 5 17.365 -9.645 -7.272 1.00 0.00 H new ATOM 0 HB3 CYS A 5 16.594 -9.993 -5.738 1.00 0.00 H new ATOM 0 HG CYS A 5 15.050 -11.216 -7.794 1.00 0.00 H new ATOM 66 N ALA A 6 18.709 -7.352 -5.829 1.00 0.00 N ATOM 67 CA ALA A 6 19.818 -6.989 -4.954 1.00 0.00 C ATOM 68 C ALA A 6 19.521 -5.680 -4.226 1.00 0.00 C ATOM 69 O ALA A 6 19.808 -5.543 -3.036 1.00 0.00 O ATOM 70 CB ALA A 6 21.101 -6.837 -5.774 1.00 0.00 C ATOM 0 H ALA A 6 18.954 -7.428 -6.816 1.00 0.00 H new ATOM 0 HA ALA A 6 19.948 -7.781 -4.216 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.925 -6.566 -5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 6 21.329 -7.780 -6.271 1.00 0.00 H new ATOM 0 HB3 ALA A 6 20.964 -6.057 -6.523 1.00 0.00 H new ATOM 76 N VAL A 7 18.944 -4.724 -4.947 1.00 0.00 N ATOM 77 CA VAL A 7 18.614 -3.430 -4.359 1.00 0.00 C ATOM 78 C VAL A 7 17.572 -3.591 -3.255 1.00 0.00 C ATOM 79 O VAL A 7 17.703 -3.011 -2.176 1.00 0.00 O ATOM 80 CB VAL A 7 18.076 -2.487 -5.438 1.00 0.00 C ATOM 81 CG1 VAL A 7 17.512 -1.225 -4.781 1.00 0.00 C ATOM 82 CG2 VAL A 7 19.212 -2.100 -6.390 1.00 0.00 C ATOM 0 H VAL A 7 18.697 -4.819 -5.932 1.00 0.00 H new ATOM 0 HA VAL A 7 19.521 -3.008 -3.927 1.00 0.00 H new ATOM 0 HB VAL A 7 17.286 -2.990 -5.997 1.00 0.00 H new ATOM 0 HG11 VAL A 7 17.129 -0.554 -5.550 1.00 0.00 H new ATOM 0 HG12 VAL A 7 16.704 -1.498 -4.103 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.301 -0.723 -4.221 1.00 0.00 H new ATOM 0 HG21 VAL A 7 18.830 -1.428 -7.159 1.00 0.00 H new ATOM 0 HG22 VAL A 7 20.001 -1.598 -5.830 1.00 0.00 H new ATOM 0 HG23 VAL A 7 19.615 -2.997 -6.860 1.00 0.00 H new ATOM 92 N ALA A 8 16.540 -4.382 -3.532 1.00 0.00 N ATOM 93 CA ALA A 8 15.483 -4.611 -2.553 1.00 0.00 C ATOM 94 C ALA A 8 16.034 -5.334 -1.326 1.00 0.00 C ATOM 95 O ALA A 8 15.680 -5.010 -0.192 1.00 0.00 O ATOM 96 CB ALA A 8 14.364 -5.446 -3.179 1.00 0.00 C ATOM 0 H ALA A 8 16.413 -4.871 -4.418 1.00 0.00 H new ATOM 0 HA ALA A 8 15.086 -3.644 -2.243 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.579 -5.613 -2.442 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.950 -4.915 -4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.765 -6.406 -3.505 1.00 0.00 H new ATOM 102 N ALA A 9 16.904 -6.312 -1.563 1.00 0.00 N ATOM 103 CA ALA A 9 17.497 -7.075 -0.469 1.00 0.00 C ATOM 104 C ALA A 9 18.347 -6.168 0.417 1.00 0.00 C ATOM 105 O ALA A 9 18.373 -6.325 1.638 1.00 0.00 O ATOM 106 CB ALA A 9 18.367 -8.203 -1.030 1.00 0.00 C ATOM 0 H ALA A 9 17.212 -6.593 -2.494 1.00 0.00 H new ATOM 0 HA ALA A 9 16.692 -7.501 0.130 1.00 0.00 H new ATOM 0 HB1 ALA A 9 18.806 -8.768 -0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.754 -8.867 -1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.162 -7.779 -1.643 1.00 0.00 H new ATOM 123 N ALA A 11 17.938 -2.954 0.986 1.00 0.00 N ATOM 124 CA ALA A 11 17.053 -2.152 1.823 1.00 0.00 C ATOM 125 C ALA A 11 16.476 -2.997 2.955 1.00 0.00 C ATOM 126 O ALA A 11 16.403 -2.550 4.100 1.00 0.00 O ATOM 127 CB ALA A 11 15.912 -1.579 0.977 1.00 0.00 C ATOM 0 HA ALA A 11 17.631 -1.335 2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.255 -0.981 1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.325 -0.952 0.187 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.343 -2.396 0.532 1.00 0.00 H new ATOM 133 N ALA A 12 16.068 -4.219 2.627 1.00 0.00 N ATOM 134 CA ALA A 12 15.502 -5.117 3.627 1.00 0.00 C ATOM 135 C ALA A 12 16.561 -5.521 4.649 1.00 0.00 C ATOM 136 O ALA A 12 16.297 -5.554 5.850 1.00 0.00 O ATOM 137 CB ALA A 12 14.943 -6.369 2.946 1.00 0.00 C ATOM 0 H ALA A 12 16.118 -4.607 1.685 1.00 0.00 H new ATOM 0 HA ALA A 12 14.698 -4.593 4.144 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.522 -7.035 3.699 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.164 -6.082 2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.744 -6.882 2.414 1.00 0.00 H new ATOM 143 N ALA A 13 17.759 -5.827 4.161 1.00 0.00 N ATOM 144 CA ALA A 13 18.854 -6.227 5.039 1.00 0.00 C ATOM 145 C ALA A 13 19.279 -5.065 5.932 1.00 0.00 C ATOM 146 O ALA A 13 19.641 -5.260 7.092 1.00 0.00 O ATOM 147 CB ALA A 13 20.047 -6.698 4.206 1.00 0.00 C ATOM 0 H ALA A 13 17.996 -5.806 3.169 1.00 0.00 H new ATOM 0 HA ALA A 13 18.507 -7.045 5.670 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.860 -6.995 4.869 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.750 -7.549 3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.383 -5.886 3.561 1.00 0.00 H new ATOM 153 N ALA A 14 19.234 -3.855 5.381 1.00 0.00 N ATOM 154 CA ALA A 14 19.617 -2.667 6.134 1.00 0.00 C ATOM 155 C ALA A 14 18.706 -2.492 7.347 1.00 0.00 C ATOM 156 O ALA A 14 19.161 -2.099 8.420 1.00 0.00 O ATOM 157 CB ALA A 14 19.521 -1.428 5.242 1.00 0.00 C ATOM 0 H ALA A 14 18.938 -3.673 4.422 1.00 0.00 H new ATOM 0 HA ALA A 14 20.645 -2.789 6.474 1.00 0.00 H new ATOM 0 HB1 ALA A 14 19.809 -0.545 5.813 1.00 0.00 H new ATOM 0 HB2 ALA A 14 20.189 -1.542 4.388 1.00 0.00 H new ATOM 0 HB3 ALA A 14 18.496 -1.313 4.888 1.00 0.00 H new ATOM 170 N ALA A 16 17.939 -3.835 9.749 1.00 0.00 N ATOM 171 CA ALA A 16 18.675 -4.036 10.992 1.00 0.00 C ATOM 172 C ALA A 16 20.089 -3.475 10.876 1.00 0.00 C ATOM 173 O ALA A 16 20.525 -2.684 11.712 1.00 0.00 O ATOM 174 CB ALA A 16 18.741 -5.527 11.326 1.00 0.00 C ATOM 0 HA ALA A 16 18.152 -3.509 11.790 1.00 0.00 H new ATOM 0 HB1 ALA A 16 19.292 -5.668 12.256 1.00 0.00 H new ATOM 0 HB2 ALA A 16 17.731 -5.919 11.441 1.00 0.00 H new ATOM 0 HB3 ALA A 16 19.247 -6.058 10.520 1.00 0.00 H new ATOM 180 N ALA A 17 20.801 -3.893 9.833 1.00 0.00 N ATOM 181 CA ALA A 17 22.169 -3.434 9.621 1.00 0.00 C ATOM 182 C ALA A 17 22.206 -1.920 9.438 1.00 0.00 C ATOM 183 O ALA A 17 22.978 -1.224 10.099 1.00 0.00 O ATOM 184 CB ALA A 17 22.761 -4.112 8.383 1.00 0.00 C ATOM 0 H ALA A 17 20.456 -4.544 9.127 1.00 0.00 H new ATOM 0 HA ALA A 17 22.759 -3.697 10.499 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.783 -3.764 8.231 1.00 0.00 H new ATOM 0 HB2 ALA A 17 22.763 -5.193 8.526 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.159 -3.863 7.509 1.00 0.00 H new ATOM 190 N CYS A 18 21.364 -1.415 8.542 1.00 0.00 N ATOM 191 CA CYS A 18 21.307 0.019 8.284 1.00 0.00 C ATOM 192 C CYS A 18 20.926 0.776 9.552 1.00 0.00 C ATOM 193 O CYS A 18 21.485 1.832 9.849 1.00 0.00 O ATOM 194 CB CYS A 18 20.283 0.312 7.185 1.00 0.00 C ATOM 195 SG CYS A 18 20.901 -0.313 5.603 1.00 0.00 S ATOM 0 H CYS A 18 20.716 -1.973 7.986 1.00 0.00 H new ATOM 0 HA CYS A 18 22.293 0.350 7.959 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.330 -0.158 7.427 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.102 1.385 7.119 1.00 0.00 H new ATOM 268 N ILE A 25 28.638 0.222 7.583 1.00 0.00 N ATOM 269 CA ILE A 25 27.789 0.560 6.448 1.00 0.00 C ATOM 270 C ILE A 25 28.086 1.971 5.952 1.00 0.00 C ATOM 271 O ILE A 25 28.277 2.192 4.756 1.00 0.00 O ATOM 272 CB ILE A 25 26.314 0.462 6.852 1.00 0.00 C ATOM 273 CG1 ILE A 25 25.441 1.077 5.754 1.00 0.00 C ATOM 274 CG2 ILE A 25 26.092 1.219 8.164 1.00 0.00 C ATOM 275 CD1 ILE A 25 25.979 0.666 4.381 1.00 0.00 C ATOM 0 HA ILE A 25 27.997 -0.146 5.644 1.00 0.00 H new ATOM 0 HB ILE A 25 26.044 -0.585 6.987 1.00 0.00 H new ATOM 0 HG12 ILE A 25 24.409 0.744 5.866 1.00 0.00 H new ATOM 0 HG13 ILE A 25 25.437 2.163 5.844 1.00 0.00 H new ATOM 0 HG21 ILE A 25 25.043 1.149 8.451 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.712 0.781 8.946 1.00 0.00 H new ATOM 0 HG23 ILE A 25 26.363 2.266 8.030 1.00 0.00 H new ATOM 0 HD11 ILE A 25 25.357 1.104 3.600 1.00 0.00 H new ATOM 0 HD12 ILE A 25 27.004 1.021 4.271 1.00 0.00 H new ATOM 0 HD13 ILE A 25 25.960 -0.420 4.293 1.00 0.00 H new ATOM 287 N PHE A 26 28.134 2.922 6.880 1.00 0.00 N ATOM 288 CA PHE A 26 28.406 4.311 6.524 1.00 0.00 C ATOM 289 C PHE A 26 29.767 4.434 5.848 1.00 0.00 C ATOM 290 O PHE A 26 29.902 5.095 4.819 1.00 0.00 O ATOM 291 CB PHE A 26 28.375 5.187 7.779 1.00 0.00 C ATOM 292 CG PHE A 26 28.556 6.635 7.389 1.00 0.00 C ATOM 293 CD1 PHE A 26 27.563 7.290 6.650 1.00 0.00 C ATOM 294 CD2 PHE A 26 29.717 7.322 7.766 1.00 0.00 C ATOM 295 CE1 PHE A 26 27.731 8.633 6.288 1.00 0.00 C ATOM 296 CE2 PHE A 26 29.885 8.665 7.405 1.00 0.00 C ATOM 297 CZ PHE A 26 28.892 9.320 6.666 1.00 0.00 C ATOM 0 H PHE A 26 27.989 2.759 7.876 1.00 0.00 H new ATOM 0 HA PHE A 26 27.637 4.646 5.828 1.00 0.00 H new ATOM 0 HB2 PHE A 26 27.428 5.056 8.303 1.00 0.00 H new ATOM 0 HB3 PHE A 26 29.164 4.883 8.467 1.00 0.00 H new ATOM 0 HD1 PHE A 26 26.668 6.760 6.359 1.00 0.00 H new ATOM 0 HD2 PHE A 26 30.483 6.816 8.335 1.00 0.00 H new ATOM 0 HE1 PHE A 26 26.966 9.139 5.718 1.00 0.00 H new ATOM 0 HE2 PHE A 26 30.780 9.195 7.696 1.00 0.00 H new ATOM 0 HZ PHE A 26 29.021 10.355 6.387 1.00 0.00 H new ATOM 307 N THR A 27 30.773 3.790 6.432 1.00 0.00 N ATOM 308 CA THR A 27 32.122 3.834 5.876 1.00 0.00 C ATOM 309 C THR A 27 32.131 3.291 4.450 1.00 0.00 C ATOM 310 O THR A 27 32.715 3.896 3.549 1.00 0.00 O ATOM 311 CB THR A 27 33.072 3.006 6.745 1.00 0.00 C ATOM 312 OG1 THR A 27 32.599 1.668 6.818 1.00 0.00 O ATOM 313 CG2 THR A 27 33.134 3.605 8.151 1.00 0.00 C ATOM 0 H THR A 27 30.682 3.236 7.283 1.00 0.00 H new ATOM 0 HA THR A 27 32.455 4.872 5.860 1.00 0.00 H new ATOM 0 HB THR A 27 34.069 3.016 6.305 1.00 0.00 H new ATOM 0 HG1 THR A 27 33.207 1.136 7.373 1.00 0.00 H new ATOM 0 HG21 THR A 27 33.811 3.014 8.769 1.00 0.00 H new ATOM 0 HG22 THR A 27 33.497 4.631 8.094 1.00 0.00 H new ATOM 0 HG23 THR A 27 32.138 3.597 8.594 1.00 0.00 H new ATOM 321 N GLY A 28 31.477 2.150 4.250 1.00 0.00 N ATOM 322 CA GLY A 28 31.410 1.541 2.927 1.00 0.00 C ATOM 323 C GLY A 28 30.623 2.423 1.962 1.00 0.00 C ATOM 324 O GLY A 28 31.036 2.630 0.820 1.00 0.00 O ATOM 0 H GLY A 28 30.990 1.633 4.982 1.00 0.00 H new ATOM 0 HA2 GLY A 28 32.418 1.384 2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 28 30.939 0.561 2.997 1.00 0.00 H new ATOM 328 N VAL A 29 29.491 2.939 2.427 1.00 0.00 N ATOM 329 CA VAL A 29 28.654 3.799 1.597 1.00 0.00 C ATOM 330 C VAL A 29 29.385 5.096 1.261 1.00 0.00 C ATOM 331 O VAL A 29 29.380 5.545 0.114 1.00 0.00 O ATOM 332 CB VAL A 29 27.348 4.119 2.324 1.00 0.00 C ATOM 333 CG1 VAL A 29 26.818 5.476 1.854 1.00 0.00 C ATOM 334 CG2 VAL A 29 26.313 3.034 2.015 1.00 0.00 C ATOM 0 H VAL A 29 29.133 2.779 3.368 1.00 0.00 H new ATOM 0 HA VAL A 29 28.431 3.271 0.670 1.00 0.00 H new ATOM 0 HB VAL A 29 27.531 4.153 3.398 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.887 5.703 2.373 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.554 6.250 2.074 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.636 5.443 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.381 3.262 2.533 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.132 3.000 0.941 1.00 0.00 H new ATOM 0 HG23 VAL A 29 26.688 2.067 2.351 1.00 0.00 H new ATOM 355 N VAL A 31 32.588 5.513 1.475 1.00 0.00 N ATOM 356 CA VAL A 31 33.794 5.156 0.736 1.00 0.00 C ATOM 357 C VAL A 31 33.465 4.887 -0.731 1.00 0.00 C ATOM 358 O VAL A 31 34.156 5.362 -1.630 1.00 0.00 O ATOM 359 CB VAL A 31 34.442 3.917 1.354 1.00 0.00 C ATOM 360 CG1 VAL A 31 35.170 3.122 0.267 1.00 0.00 C ATOM 361 CG2 VAL A 31 35.446 4.347 2.427 1.00 0.00 C ATOM 0 HA VAL A 31 34.491 5.992 0.792 1.00 0.00 H new ATOM 0 HB VAL A 31 33.670 3.293 1.805 1.00 0.00 H new ATOM 0 HG11 VAL A 31 35.631 2.239 0.709 1.00 0.00 H new ATOM 0 HG12 VAL A 31 34.457 2.814 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 31 35.941 3.746 -0.186 1.00 0.00 H new ATOM 0 HG21 VAL A 31 35.908 3.464 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 31 36.216 4.972 1.975 1.00 0.00 H new ATOM 0 HG23 VAL A 31 34.930 4.912 3.203 1.00 0.00 H new ATOM 371 N VAL A 32 32.408 4.112 -0.960 1.00 0.00 N ATOM 372 CA VAL A 32 31.995 3.786 -2.321 1.00 0.00 C ATOM 373 C VAL A 32 31.553 5.042 -3.065 1.00 0.00 C ATOM 374 O VAL A 32 31.973 5.285 -4.197 1.00 0.00 O ATOM 375 CB VAL A 32 30.843 2.779 -2.288 1.00 0.00 C ATOM 376 CG1 VAL A 32 30.218 2.671 -3.680 1.00 0.00 C ATOM 377 CG2 VAL A 32 31.377 1.408 -1.862 1.00 0.00 C ATOM 0 H VAL A 32 31.827 3.702 -0.229 1.00 0.00 H new ATOM 0 HA VAL A 32 32.846 3.350 -2.844 1.00 0.00 H new ATOM 0 HB VAL A 32 30.088 3.114 -1.576 1.00 0.00 H new ATOM 0 HG11 VAL A 32 29.398 1.954 -3.656 1.00 0.00 H new ATOM 0 HG12 VAL A 32 29.838 3.646 -3.985 1.00 0.00 H new ATOM 0 HG13 VAL A 32 30.972 2.336 -4.392 1.00 0.00 H new ATOM 0 HG21 VAL A 32 30.557 0.690 -1.838 1.00 0.00 H new ATOM 0 HG22 VAL A 32 32.132 1.074 -2.574 1.00 0.00 H new ATOM 0 HG23 VAL A 32 31.823 1.483 -0.870 1.00 0.00 H new ATOM 387 N VAL A 33 30.707 5.840 -2.420 1.00 0.00 N ATOM 388 CA VAL A 33 30.216 7.070 -3.031 1.00 0.00 C ATOM 389 C VAL A 33 31.378 7.907 -3.559 1.00 0.00 C ATOM 390 O VAL A 33 31.545 8.063 -4.769 1.00 0.00 O ATOM 391 CB VAL A 33 29.424 7.885 -2.006 1.00 0.00 C ATOM 392 CG1 VAL A 33 30.131 7.831 -0.651 1.00 0.00 C ATOM 393 CG2 VAL A 33 29.330 9.340 -2.474 1.00 0.00 C ATOM 0 H VAL A 33 30.350 5.659 -1.482 1.00 0.00 H new ATOM 0 HA VAL A 33 29.565 6.804 -3.864 1.00 0.00 H new ATOM 0 HB VAL A 33 28.422 7.468 -1.908 1.00 0.00 H new ATOM 0 HG11 VAL A 33 29.566 8.412 0.078 1.00 0.00 H new ATOM 0 HG12 VAL A 33 30.198 6.796 -0.317 1.00 0.00 H new ATOM 0 HG13 VAL A 33 31.134 8.247 -0.747 1.00 0.00 H new ATOM 0 HG21 VAL A 33 28.766 9.921 -1.744 1.00 0.00 H new ATOM 0 HG22 VAL A 33 30.333 9.756 -2.572 1.00 0.00 H new ATOM 0 HG23 VAL A 33 28.824 9.380 -3.439 1.00 0.00 H new ATOM 412 N LEU A 35 34.113 7.176 -3.983 1.00 0.00 N ATOM 413 CA LEU A 35 34.867 6.339 -4.909 1.00 0.00 C ATOM 414 C LEU A 35 34.430 6.603 -6.346 1.00 0.00 C ATOM 415 O LEU A 35 35.183 6.360 -7.290 1.00 0.00 O ATOM 416 CB LEU A 35 34.650 4.860 -4.570 1.00 0.00 C ATOM 417 CG LEU A 35 35.801 4.029 -5.141 1.00 0.00 C ATOM 418 CD1 LEU A 35 37.132 4.571 -4.615 1.00 0.00 C ATOM 419 CD2 LEU A 35 35.639 2.570 -4.709 1.00 0.00 C ATOM 0 HA LEU A 35 35.925 6.583 -4.813 1.00 0.00 H new ATOM 0 HB2 LEU A 35 34.594 4.728 -3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 35 33.701 4.517 -4.982 1.00 0.00 H new ATOM 0 HG LEU A 35 35.788 4.090 -6.229 1.00 0.00 H new ATOM 0 HD11 LEU A 35 37.952 3.979 -5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 35 37.248 5.611 -4.921 1.00 0.00 H new ATOM 0 HD13 LEU A 35 37.145 4.510 -3.527 1.00 0.00 H new ATOM 0 HD21 LEU A 35 36.458 1.977 -5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 35 35.652 2.509 -3.621 1.00 0.00 H new ATOM 0 HD23 LEU A 35 34.691 2.183 -5.083 1.00 0.00 H new ATOM 431 N LYS A 36 33.206 7.096 -6.506 1.00 0.00 N ATOM 432 CA LYS A 36 32.672 7.370 -7.834 1.00 0.00 C ATOM 433 C LYS A 36 32.913 8.822 -8.229 1.00 0.00 C ATOM 434 O LYS A 36 33.356 9.107 -9.342 1.00 0.00 O ATOM 435 CB LYS A 36 31.166 7.076 -7.860 1.00 0.00 C ATOM 436 CG LYS A 36 30.930 5.591 -7.571 1.00 0.00 C ATOM 437 CD LYS A 36 31.582 4.747 -8.668 1.00 0.00 C ATOM 438 CE LYS A 36 31.376 3.262 -8.361 1.00 0.00 C ATOM 439 NZ LYS A 36 31.971 2.441 -9.453 1.00 0.00 N1+ ATOM 0 H LYS A 36 32.570 7.312 -5.739 1.00 0.00 H new ATOM 0 HA LYS A 36 33.185 6.726 -8.548 1.00 0.00 H new ATOM 0 HB2 LYS A 36 30.653 7.688 -7.118 1.00 0.00 H new ATOM 0 HB3 LYS A 36 30.750 7.339 -8.833 1.00 0.00 H new ATOM 0 HG2 LYS A 36 31.347 5.328 -6.599 1.00 0.00 H new ATOM 0 HG3 LYS A 36 29.861 5.384 -7.525 1.00 0.00 H new ATOM 0 HD2 LYS A 36 31.147 4.992 -9.637 1.00 0.00 H new ATOM 0 HD3 LYS A 36 32.647 4.972 -8.730 1.00 0.00 H new ATOM 0 HE2 LYS A 36 31.840 3.009 -7.408 1.00 0.00 H new ATOM 0 HE3 LYS A 36 30.312 3.044 -8.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 31.831 1.432 -9.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 31.509 2.675 -10.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 32.989 2.642 -9.523 1.00 0.00 H new ATOM 453 N HIS A 37 32.619 9.736 -7.310 1.00 0.00 N ATOM 454 CA HIS A 37 32.777 11.160 -7.586 1.00 0.00 C ATOM 455 C HIS A 37 34.031 11.704 -6.914 1.00 0.00 C ATOM 456 O HIS A 37 34.590 12.713 -7.345 1.00 0.00 O ATOM 457 CB HIS A 37 31.548 11.925 -7.082 1.00 0.00 C ATOM 458 CG HIS A 37 30.295 11.226 -7.536 1.00 0.00 C ATOM 459 ND1 HIS A 37 29.638 11.570 -8.707 1.00 0.00 N ATOM 460 CD2 HIS A 37 29.566 10.200 -6.983 1.00 0.00 C ATOM 461 CE1 HIS A 37 28.564 10.766 -8.821 1.00 0.00 C ATOM 462 NE2 HIS A 37 28.473 9.913 -7.798 1.00 0.00 N ATOM 0 H HIS A 37 32.273 9.519 -6.375 1.00 0.00 H new ATOM 0 HA HIS A 37 32.874 11.294 -8.663 1.00 0.00 H new ATOM 0 HB2 HIS A 37 31.567 11.987 -5.994 1.00 0.00 H new ATOM 0 HB3 HIS A 37 31.563 12.947 -7.460 1.00 0.00 H new ATOM 0 HD2 HIS A 37 29.804 9.694 -6.059 1.00 0.00 H new ATOM 0 HE1 HIS A 37 27.862 10.806 -9.640 1.00 0.00 H new ATOM 0 HE2 HIS A 37 27.757 9.203 -7.646 1.00 0.00 H new ATOM 470 N CYS A 38 34.468 11.033 -5.856 1.00 0.00 N ATOM 471 CA CYS A 38 35.659 11.457 -5.127 1.00 0.00 C ATOM 472 C CYS A 38 36.897 10.741 -5.652 1.00 0.00 C ATOM 473 O CYS A 38 37.755 11.405 -6.206 1.00 0.00 O ATOM 474 CB CYS A 38 35.490 11.170 -3.633 1.00 0.00 C ATOM 475 SG CYS A 38 33.955 11.924 -3.040 1.00 0.00 S ATOM 476 OXT CYS A 38 36.970 9.532 -5.488 1.00 0.00 O ATOM 0 H CYS A 38 34.019 10.196 -5.484 1.00 0.00 H new ATOM 0 HA CYS A 38 35.788 12.529 -5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 38 35.469 10.094 -3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 38 36.340 11.567 -3.078 1.00 0.00 H new ATOM 0 HG CYS A 38 33.812 11.677 -1.772 1.00 0.00 H new