USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 hydrogens (14 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 NoAdj-H: A 6 DAL H2 : A 6 DAL N : A 5 CYS C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DAL C :(H bumps) USER MOD Single : A 1 THR N :NH3+ 163:sc= 1.27 (180deg=1.14) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= 1.22 (180deg=1.03) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.888 -7.514 0.923 1.00 0.00 N ATOM 2 CA THR A 1 -4.191 -6.542 1.952 1.00 0.00 C ATOM 3 C THR A 1 -4.021 -5.134 1.387 1.00 0.00 C ATOM 4 O THR A 1 -3.156 -4.896 0.526 1.00 0.00 O ATOM 5 CB THR A 1 -3.311 -6.755 3.227 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.670 -5.818 4.251 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.821 -6.625 2.919 1.00 0.00 C ATOM 0 H1 THR A 1 -3.721 -8.442 1.361 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.689 -7.582 0.263 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.037 -7.217 0.405 1.00 0.00 H new ATOM 0 HA THR A 1 -5.227 -6.676 2.263 1.00 0.00 H new ATOM 0 HB THR A 1 -3.500 -7.770 3.578 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.110 -5.967 5.042 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.246 -6.780 3.832 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.536 -7.373 2.179 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.616 -5.629 2.526 1.00 0.00 H new ATOM 17 N CYS A 2 -4.847 -4.223 1.828 1.00 0.00 N ATOM 18 CA CYS A 2 -4.791 -2.863 1.360 1.00 0.00 C ATOM 19 C CYS A 2 -4.330 -1.952 2.469 1.00 0.00 C ATOM 20 O CYS A 2 -4.761 -2.092 3.626 1.00 0.00 O ATOM 21 CB CYS A 2 -6.161 -2.400 0.846 1.00 0.00 C ATOM 22 SG CYS A 2 -6.855 -3.403 -0.511 1.00 0.00 S ATOM 0 H CYS A 2 -5.575 -4.401 2.519 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.080 -2.819 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.865 -2.405 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.075 -1.368 0.507 1.00 0.00 H new ATOM 27 N VAL A 3 -3.434 -1.065 2.145 1.00 0.00 N ATOM 28 CA VAL A 3 -2.984 -0.064 3.071 1.00 0.00 C ATOM 29 C VAL A 3 -3.269 1.291 2.446 1.00 0.00 C ATOM 30 O VAL A 3 -3.291 1.418 1.203 1.00 0.00 O ATOM 31 CB VAL A 3 -1.463 -0.185 3.442 1.00 0.00 C ATOM 32 CG1 VAL A 3 -1.130 -1.549 4.028 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.571 0.106 2.260 1.00 0.00 C ATOM 0 H VAL A 3 -2.992 -1.015 1.227 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.520 -0.199 4.011 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.272 0.569 4.205 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.068 -1.591 4.271 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.716 -1.709 4.933 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.367 -2.325 3.300 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.473 0.011 2.560 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.784 -0.603 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.756 1.120 1.905 1.00 0.00 H new ATOM 43 N GLU A 4 -3.525 2.268 3.254 1.00 0.00 N ATOM 44 CA GLU A 4 -3.842 3.574 2.763 1.00 0.00 C ATOM 45 C GLU A 4 -2.862 4.585 3.287 1.00 0.00 C ATOM 46 O GLU A 4 -2.559 4.616 4.491 1.00 0.00 O ATOM 47 CB GLU A 4 -5.265 3.957 3.134 1.00 0.00 C ATOM 48 CG GLU A 4 -6.308 3.037 2.537 1.00 0.00 C ATOM 49 CD GLU A 4 -7.698 3.416 2.924 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.244 4.373 2.356 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.293 2.747 3.792 1.00 0.00 O ATOM 0 H GLU A 4 -3.521 2.186 4.271 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.769 3.560 1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.364 3.951 4.219 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.458 4.977 2.802 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.221 3.052 1.451 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.112 2.014 2.859 1.00 0.00 H new ATOM 58 N CYS A 5 -2.346 5.365 2.397 1.00 0.00 N ATOM 59 CA CYS A 5 -1.394 6.389 2.714 1.00 0.00 C ATOM 60 C CYS A 5 -1.721 7.623 1.905 1.00 0.00 C ATOM 61 O CYS A 5 -1.661 7.595 0.681 1.00 0.00 O ATOM 62 CB CYS A 5 0.031 5.906 2.397 1.00 0.00 C ATOM 63 SG CYS A 5 1.357 7.124 2.714 1.00 0.00 S ATOM 0 H CYS A 5 -2.577 5.311 1.405 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.445 6.623 3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.233 5.012 2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.073 5.613 1.348 1.00 0.00 H new HETATM 68 N DAL A 6 -2.167 8.660 2.583 1.00 0.00 N HETATM 69 CA DAL A 6 -2.460 9.953 1.961 1.00 0.00 C HETATM 70 CB DAL A 6 -2.932 10.966 2.992 1.00 0.00 C HETATM 71 C DAL A 6 -3.424 9.875 0.742 1.00 0.00 C HETATM 72 O DAL A 6 -3.123 10.460 -0.307 1.00 0.00 O HETATM 0 HB3 DAL A 6 -3.838 10.599 3.474 1.00 0.00 H new HETATM 0 HB2 DAL A 6 -2.155 11.110 3.743 1.00 0.00 H new HETATM 0 HB1 DAL A 6 -3.141 11.916 2.500 1.00 0.00 H new HETATM 0 HA DAL A 6 -1.513 10.299 1.547 1.00 0.00 H new HETATM 0 H DAL A 6 -2.290 8.538 3.588 1.00 0.00 H new HETATM 78 N DPR A 7 -4.589 9.158 0.822 1.00 0.00 N HETATM 79 CA DPR A 7 -5.509 9.036 -0.323 1.00 0.00 C HETATM 80 CB DPR A 7 -6.820 8.646 0.351 1.00 0.00 C HETATM 81 CG DPR A 7 -6.386 7.804 1.491 1.00 0.00 C HETATM 82 CD DPR A 7 -5.141 8.455 2.017 1.00 0.00 C HETATM 83 C DPR A 7 -5.088 7.932 -1.302 1.00 0.00 C HETATM 84 O DPR A 7 -5.875 7.523 -2.176 1.00 0.00 O HETATM 0 HG3 DPR A 7 -7.158 7.755 2.259 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -6.189 6.781 1.171 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -4.439 7.720 2.411 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -5.362 9.151 2.826 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -7.374 9.522 0.687 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -7.473 8.097 -0.328 1.00 0.00 H new HETATM 0 HA DPR A 7 -5.549 9.949 -0.917 1.00 0.00 H new ATOM 92 N VAL A 8 -3.875 7.457 -1.162 1.00 0.00 N ATOM 93 CA VAL A 8 -3.389 6.387 -1.985 1.00 0.00 C ATOM 94 C VAL A 8 -3.762 5.071 -1.335 1.00 0.00 C ATOM 95 O VAL A 8 -3.358 4.787 -0.199 1.00 0.00 O ATOM 96 CB VAL A 8 -1.849 6.449 -2.197 1.00 0.00 C ATOM 97 CG1 VAL A 8 -1.375 5.311 -3.091 1.00 0.00 C ATOM 98 CG2 VAL A 8 -1.435 7.790 -2.787 1.00 0.00 C ATOM 0 H VAL A 8 -3.203 7.802 -0.477 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.849 6.482 -2.969 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.376 6.340 -1.221 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.295 5.378 -3.223 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.626 4.356 -2.629 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.864 5.383 -4.062 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.354 7.808 -2.926 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.927 7.931 -3.749 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.727 8.592 -2.109 1.00 0.00 H new ATOM 108 N LYS A 9 -4.567 4.313 -2.021 1.00 0.00 N ATOM 109 CA LYS A 9 -5.005 3.020 -1.560 1.00 0.00 C ATOM 110 C LYS A 9 -4.254 1.981 -2.353 1.00 0.00 C ATOM 111 O LYS A 9 -4.473 1.848 -3.560 1.00 0.00 O ATOM 112 CB LYS A 9 -6.506 2.850 -1.814 1.00 0.00 C ATOM 113 CG LYS A 9 -7.406 3.868 -1.130 1.00 0.00 C ATOM 114 CD LYS A 9 -8.829 3.733 -1.638 1.00 0.00 C ATOM 115 CE LYS A 9 -9.776 4.726 -0.984 1.00 0.00 C ATOM 116 NZ LYS A 9 -10.020 4.429 0.442 1.00 0.00 N ATOM 0 H LYS A 9 -4.946 4.576 -2.931 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.817 2.917 -0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.683 2.899 -2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.801 1.853 -1.488 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.382 3.719 -0.051 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.038 4.876 -1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.842 3.881 -2.718 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.184 2.720 -1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.362 5.730 -1.076 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.726 4.722 -1.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.806 5.015 0.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.263 3.424 0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.163 4.639 0.992 1.00 0.00 H new ATOM 130 N VAL A 10 -3.363 1.288 -1.723 1.00 0.00 N ATOM 131 CA VAL A 10 -2.586 0.301 -2.413 1.00 0.00 C ATOM 132 C VAL A 10 -2.800 -1.079 -1.801 1.00 0.00 C ATOM 133 O VAL A 10 -2.774 -1.247 -0.575 1.00 0.00 O ATOM 134 CB VAL A 10 -1.074 0.699 -2.504 1.00 0.00 C ATOM 135 CG1 VAL A 10 -0.468 0.953 -1.141 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.276 -0.342 -3.256 1.00 0.00 C ATOM 0 H VAL A 10 -3.152 1.384 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.939 0.254 -3.443 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.029 1.635 -3.061 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.581 1.226 -1.254 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.003 1.766 -0.651 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.545 0.050 -0.535 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.769 -0.036 -3.302 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.352 -1.300 -2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.669 -0.441 -4.268 1.00 0.00 H new ATOM 146 N CYS A 11 -3.054 -2.041 -2.647 1.00 0.00 N ATOM 147 CA CYS A 11 -3.345 -3.379 -2.225 1.00 0.00 C ATOM 148 C CYS A 11 -2.314 -4.341 -2.788 1.00 0.00 C ATOM 149 O CYS A 11 -2.085 -4.383 -4.002 1.00 0.00 O ATOM 150 CB CYS A 11 -4.748 -3.767 -2.690 1.00 0.00 C ATOM 151 SG CYS A 11 -6.058 -2.587 -2.187 1.00 0.00 S ATOM 0 H CYS A 11 -3.064 -1.913 -3.659 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.305 -3.431 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.748 -3.852 -3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.991 -4.753 -2.293 1.00 0.00 H new ATOM 156 N ARG A 12 -1.669 -5.070 -1.907 1.00 0.00 N ATOM 157 CA ARG A 12 -0.659 -6.049 -2.270 1.00 0.00 C ATOM 158 C ARG A 12 -0.878 -7.273 -1.397 1.00 0.00 C ATOM 159 O ARG A 12 -1.476 -7.143 -0.322 1.00 0.00 O ATOM 160 CB ARG A 12 0.767 -5.498 -2.030 1.00 0.00 C ATOM 161 CG ARG A 12 1.139 -4.259 -2.840 1.00 0.00 C ATOM 162 CD ARG A 12 1.093 -4.514 -4.341 1.00 0.00 C ATOM 163 NE ARG A 12 1.494 -3.323 -5.091 1.00 0.00 N ATOM 164 CZ ARG A 12 0.672 -2.523 -5.781 1.00 0.00 C ATOM 165 NH1 ARG A 12 -0.625 -2.807 -5.878 1.00 0.00 N ATOM 166 NH2 ARG A 12 1.142 -1.424 -6.341 1.00 0.00 N ATOM 0 H ARG A 12 -1.830 -5.002 -0.902 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.748 -6.292 -3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.873 -5.263 -0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.485 -6.287 -2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.457 -3.446 -2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.140 -3.932 -2.560 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.753 -5.345 -4.592 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.085 -4.808 -4.632 1.00 0.00 H new ATOM 0 HE ARG A 12 2.485 -3.082 -5.088 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.000 -3.640 -5.424 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.244 -2.191 -6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.129 -1.186 -6.247 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.518 -0.813 -6.867 1.00 0.00 H new ATOM 180 N PRO A 13 -0.457 -8.473 -1.836 1.00 0.00 N ATOM 181 CA PRO A 13 -0.595 -9.698 -1.038 1.00 0.00 C ATOM 182 C PRO A 13 0.112 -9.584 0.310 1.00 0.00 C ATOM 183 O PRO A 13 -0.493 -9.780 1.363 1.00 0.00 O ATOM 184 CB PRO A 13 0.078 -10.772 -1.902 1.00 0.00 C ATOM 185 CG PRO A 13 0.001 -10.238 -3.286 1.00 0.00 C ATOM 186 CD PRO A 13 0.149 -8.753 -3.154 1.00 0.00 C ATOM 0 HA PRO A 13 -1.637 -9.916 -0.804 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.111 -10.937 -1.597 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.436 -11.729 -1.817 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.789 -10.656 -3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.949 -10.497 -3.754 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.195 -8.447 -3.190 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.366 -8.223 -3.955 1.00 0.00 H new ATOM 194 N ASP A 14 1.373 -9.235 0.278 1.00 0.00 N ATOM 195 CA ASP A 14 2.138 -9.121 1.497 1.00 0.00 C ATOM 196 C ASP A 14 2.078 -7.704 2.025 1.00 0.00 C ATOM 197 O ASP A 14 2.213 -6.739 1.254 1.00 0.00 O ATOM 198 CB ASP A 14 3.594 -9.559 1.299 1.00 0.00 C ATOM 199 CG ASP A 14 3.728 -11.019 0.930 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.693 -11.886 1.823 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.881 -11.327 -0.265 1.00 0.00 O ATOM 0 H ASP A 14 1.892 -9.025 -0.575 1.00 0.00 H new ATOM 0 HA ASP A 14 1.692 -9.792 2.231 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.048 -8.950 0.517 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.152 -9.369 2.216 1.00 0.00 H new ATOM 206 N PRO A 15 1.877 -7.542 3.350 1.00 0.00 N ATOM 207 CA PRO A 15 1.771 -6.222 3.989 1.00 0.00 C ATOM 208 C PRO A 15 3.040 -5.400 3.818 1.00 0.00 C ATOM 209 O PRO A 15 2.987 -4.181 3.707 1.00 0.00 O ATOM 210 CB PRO A 15 1.539 -6.550 5.472 1.00 0.00 C ATOM 211 CG PRO A 15 2.017 -7.953 5.634 1.00 0.00 C ATOM 212 CD PRO A 15 1.722 -8.635 4.336 1.00 0.00 C ATOM 0 HA PRO A 15 0.976 -5.621 3.549 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.091 -5.868 6.119 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.486 -6.458 5.737 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.084 -7.980 5.856 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.507 -8.447 6.461 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.414 -9.455 4.143 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.717 -9.056 4.319 1.00 0.00 H new ATOM 220 N GLU A 16 4.169 -6.087 3.762 1.00 0.00 N ATOM 221 CA GLU A 16 5.467 -5.453 3.592 1.00 0.00 C ATOM 222 C GLU A 16 5.529 -4.724 2.263 1.00 0.00 C ATOM 223 O GLU A 16 5.946 -3.566 2.190 1.00 0.00 O ATOM 224 CB GLU A 16 6.567 -6.494 3.646 1.00 0.00 C ATOM 225 CG GLU A 16 6.604 -7.285 4.928 1.00 0.00 C ATOM 226 CD GLU A 16 7.753 -8.233 4.959 1.00 0.00 C ATOM 227 OE1 GLU A 16 7.554 -9.430 4.765 1.00 0.00 O ATOM 228 OE2 GLU A 16 8.896 -7.784 5.161 1.00 0.00 O ATOM 0 H GLU A 16 4.212 -7.104 3.833 1.00 0.00 H new ATOM 0 HA GLU A 16 5.607 -4.735 4.400 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.442 -7.183 2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.528 -5.999 3.510 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.673 -6.602 5.775 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.672 -7.839 5.040 1.00 0.00 H new ATOM 235 N GLU A 17 5.074 -5.403 1.227 1.00 0.00 N ATOM 236 CA GLU A 17 5.056 -4.863 -0.110 1.00 0.00 C ATOM 237 C GLU A 17 4.112 -3.673 -0.167 1.00 0.00 C ATOM 238 O GLU A 17 4.452 -2.622 -0.706 1.00 0.00 O ATOM 239 CB GLU A 17 4.604 -5.946 -1.084 1.00 0.00 C ATOM 240 CG GLU A 17 4.668 -5.546 -2.541 1.00 0.00 C ATOM 241 CD GLU A 17 6.049 -5.156 -2.965 1.00 0.00 C ATOM 242 OE1 GLU A 17 6.960 -6.008 -2.936 1.00 0.00 O ATOM 243 OE2 GLU A 17 6.258 -4.015 -3.359 1.00 0.00 O ATOM 0 H GLU A 17 4.705 -6.351 1.295 1.00 0.00 H new ATOM 0 HA GLU A 17 6.056 -4.530 -0.387 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.223 -6.831 -0.936 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.579 -6.229 -0.843 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.322 -6.375 -3.158 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.988 -4.712 -2.716 1.00 0.00 H new ATOM 250 N ALA A 18 2.947 -3.846 0.441 1.00 0.00 N ATOM 251 CA ALA A 18 1.930 -2.810 0.491 1.00 0.00 C ATOM 252 C ALA A 18 2.476 -1.550 1.159 1.00 0.00 C ATOM 253 O ALA A 18 2.317 -0.446 0.637 1.00 0.00 O ATOM 254 CB ALA A 18 0.690 -3.323 1.210 1.00 0.00 C ATOM 0 H ALA A 18 2.682 -4.710 0.913 1.00 0.00 H new ATOM 0 HA ALA A 18 1.647 -2.548 -0.528 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.064 -2.537 1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.292 -4.187 0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.953 -3.613 2.227 1.00 0.00 H new ATOM 260 N ARG A 19 3.152 -1.736 2.293 1.00 0.00 N ATOM 261 CA ARG A 19 3.786 -0.641 3.025 1.00 0.00 C ATOM 262 C ARG A 19 4.808 0.075 2.170 1.00 0.00 C ATOM 263 O ARG A 19 4.810 1.308 2.088 1.00 0.00 O ATOM 264 CB ARG A 19 4.487 -1.144 4.273 1.00 0.00 C ATOM 265 CG ARG A 19 3.595 -1.536 5.425 1.00 0.00 C ATOM 266 CD ARG A 19 4.445 -2.009 6.589 1.00 0.00 C ATOM 267 NE ARG A 19 5.447 -1.000 6.981 1.00 0.00 N ATOM 268 CZ ARG A 19 6.362 -1.138 7.951 1.00 0.00 C ATOM 269 NH1 ARG A 19 6.453 -2.269 8.645 1.00 0.00 N ATOM 270 NH2 ARG A 19 7.199 -0.143 8.202 1.00 0.00 N ATOM 0 H ARG A 19 3.275 -2.650 2.729 1.00 0.00 H new ATOM 0 HA ARG A 19 2.988 0.048 3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.094 -2.007 4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.171 -0.369 4.618 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.983 -0.687 5.730 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.911 -2.327 5.116 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.803 -2.233 7.441 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.950 -2.936 6.317 1.00 0.00 H new ATOM 0 HE ARG A 19 5.443 -0.118 6.468 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.822 -3.044 8.442 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.154 -2.361 9.380 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.144 0.719 7.659 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.899 -0.238 8.938 1.00 0.00 H new ATOM 284 N ARG A 20 5.669 -0.705 1.530 1.00 0.00 N ATOM 285 CA ARG A 20 6.724 -0.168 0.695 1.00 0.00 C ATOM 286 C ARG A 20 6.154 0.651 -0.453 1.00 0.00 C ATOM 287 O ARG A 20 6.632 1.748 -0.732 1.00 0.00 O ATOM 288 CB ARG A 20 7.663 -1.287 0.213 1.00 0.00 C ATOM 289 CG ARG A 20 8.771 -0.825 -0.729 1.00 0.00 C ATOM 290 CD ARG A 20 8.436 -1.103 -2.190 1.00 0.00 C ATOM 291 NE ARG A 20 8.384 -2.549 -2.457 1.00 0.00 N ATOM 292 CZ ARG A 20 9.463 -3.330 -2.644 1.00 0.00 C ATOM 293 NH1 ARG A 20 10.669 -2.786 -2.783 1.00 0.00 N ATOM 294 NH2 ARG A 20 9.322 -4.643 -2.750 1.00 0.00 N ATOM 0 H ARG A 20 5.652 -1.724 1.578 1.00 0.00 H new ATOM 0 HA ARG A 20 7.325 0.515 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.118 -1.761 1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.069 -2.049 -0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.939 0.243 -0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.701 -1.330 -0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.476 -0.650 -2.439 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.184 -0.638 -2.832 1.00 0.00 H new ATOM 0 HE ARG A 20 7.465 -2.990 -2.504 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.778 -1.772 -2.748 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.484 -3.382 -2.925 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.394 -5.063 -2.690 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.141 -5.234 -2.892 1.00 0.00 H new ATOM 308 N GLU A 21 5.132 0.127 -1.091 1.00 0.00 N ATOM 309 CA GLU A 21 4.452 0.841 -2.147 1.00 0.00 C ATOM 310 C GLU A 21 3.883 2.153 -1.626 1.00 0.00 C ATOM 311 O GLU A 21 4.115 3.208 -2.212 1.00 0.00 O ATOM 312 CB GLU A 21 3.343 -0.010 -2.742 1.00 0.00 C ATOM 313 CG GLU A 21 3.828 -1.170 -3.584 1.00 0.00 C ATOM 314 CD GLU A 21 4.404 -0.720 -4.907 1.00 0.00 C ATOM 315 OE1 GLU A 21 3.619 -0.525 -5.861 1.00 0.00 O ATOM 316 OE2 GLU A 21 5.637 -0.571 -5.036 1.00 0.00 O ATOM 0 H GLU A 21 4.751 -0.799 -0.895 1.00 0.00 H new ATOM 0 HA GLU A 21 5.178 1.062 -2.929 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.725 -0.398 -1.932 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.703 0.625 -3.355 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.586 -1.725 -3.031 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.000 -1.855 -3.765 1.00 0.00 H new ATOM 323 N ALA A 22 3.194 2.080 -0.496 1.00 0.00 N ATOM 324 CA ALA A 22 2.548 3.229 0.118 1.00 0.00 C ATOM 325 C ALA A 22 3.532 4.356 0.419 1.00 0.00 C ATOM 326 O ALA A 22 3.311 5.500 0.012 1.00 0.00 O ATOM 327 CB ALA A 22 1.826 2.813 1.384 1.00 0.00 C ATOM 0 H ALA A 22 3.067 1.212 0.025 1.00 0.00 H new ATOM 0 HA ALA A 22 1.825 3.614 -0.602 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.347 3.683 1.833 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.069 2.067 1.143 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.542 2.389 2.088 1.00 0.00 H new ATOM 333 N GLU A 23 4.631 4.031 1.091 1.00 0.00 N ATOM 334 CA GLU A 23 5.613 5.043 1.474 1.00 0.00 C ATOM 335 C GLU A 23 6.277 5.675 0.257 1.00 0.00 C ATOM 336 O GLU A 23 6.599 6.859 0.272 1.00 0.00 O ATOM 337 CB GLU A 23 6.666 4.492 2.445 1.00 0.00 C ATOM 338 CG GLU A 23 7.467 3.321 1.907 1.00 0.00 C ATOM 339 CD GLU A 23 8.571 2.906 2.828 1.00 0.00 C ATOM 340 OE1 GLU A 23 9.671 3.483 2.740 1.00 0.00 O ATOM 341 OE2 GLU A 23 8.369 2.006 3.668 1.00 0.00 O ATOM 0 H GLU A 23 4.865 3.081 1.381 1.00 0.00 H new ATOM 0 HA GLU A 23 5.062 5.823 1.999 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.354 5.295 2.709 1.00 0.00 H new ATOM 0 HB3 GLU A 23 6.168 4.183 3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.800 2.475 1.741 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.889 3.589 0.938 1.00 0.00 H new ATOM 348 N GLU A 24 6.465 4.902 -0.802 1.00 0.00 N ATOM 349 CA GLU A 24 7.053 5.449 -2.002 1.00 0.00 C ATOM 350 C GLU A 24 6.058 6.320 -2.738 1.00 0.00 C ATOM 351 O GLU A 24 6.439 7.308 -3.365 1.00 0.00 O ATOM 352 CB GLU A 24 7.592 4.381 -2.927 1.00 0.00 C ATOM 353 CG GLU A 24 8.687 3.529 -2.330 1.00 0.00 C ATOM 354 CD GLU A 24 9.348 2.667 -3.363 1.00 0.00 C ATOM 355 OE1 GLU A 24 8.692 1.804 -3.954 1.00 0.00 O ATOM 356 OE2 GLU A 24 10.556 2.850 -3.613 1.00 0.00 O ATOM 0 H GLU A 24 6.222 3.913 -0.850 1.00 0.00 H new ATOM 0 HA GLU A 24 7.899 6.058 -1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.770 3.733 -3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.972 4.859 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.433 4.171 -1.862 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.270 2.899 -1.544 1.00 0.00 H new ATOM 363 N ARG A 25 4.782 5.965 -2.662 1.00 0.00 N ATOM 364 CA ARG A 25 3.743 6.763 -3.305 1.00 0.00 C ATOM 365 C ARG A 25 3.606 8.098 -2.582 1.00 0.00 C ATOM 366 O ARG A 25 3.406 9.137 -3.202 1.00 0.00 O ATOM 367 CB ARG A 25 2.371 6.058 -3.317 1.00 0.00 C ATOM 368 CG ARG A 25 2.286 4.691 -4.018 1.00 0.00 C ATOM 369 CD ARG A 25 2.817 4.701 -5.441 1.00 0.00 C ATOM 370 NE ARG A 25 4.265 4.445 -5.519 1.00 0.00 N ATOM 371 CZ ARG A 25 5.102 5.013 -6.395 1.00 0.00 C ATOM 372 NH1 ARG A 25 4.706 6.038 -7.145 1.00 0.00 N ATOM 373 NH2 ARG A 25 6.340 4.559 -6.505 1.00 0.00 N ATOM 0 H ARG A 25 4.443 5.140 -2.168 1.00 0.00 H new ATOM 0 HA ARG A 25 4.048 6.909 -4.341 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.050 5.928 -2.284 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.653 6.726 -3.792 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.845 3.959 -3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.247 4.362 -4.030 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.289 3.947 -6.025 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.600 5.667 -5.897 1.00 0.00 H new ATOM 0 HE ARG A 25 4.661 3.782 -4.853 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.756 6.398 -7.055 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.352 6.463 -7.810 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.651 3.781 -5.924 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.983 4.987 -7.171 1.00 0.00 H new ATOM 387 N CYS A 26 3.719 8.047 -1.279 1.00 0.00 N ATOM 388 CA CYS A 26 3.649 9.225 -0.442 1.00 0.00 C ATOM 389 C CYS A 26 4.997 9.932 -0.379 1.00 0.00 C ATOM 390 O CYS A 26 5.830 9.634 0.474 1.00 0.00 O ATOM 391 CB CYS A 26 3.172 8.830 0.957 1.00 0.00 C ATOM 392 SG CYS A 26 1.477 8.171 0.978 1.00 0.00 S ATOM 0 H CYS A 26 3.864 7.180 -0.761 1.00 0.00 H new ATOM 0 HA CYS A 26 2.934 9.925 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.851 8.082 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.224 9.701 1.611 1.00 0.00 H new HETATM 397 N NH2 A 27 5.215 10.858 -1.282 1.00 0.00 N TER 400 NH2 A 27