USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 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 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.039 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.244 4.143 1.487 1.00 34.41 N ATOM 2 CA ASP A 1 3.428 2.703 1.345 1.00 32.23 C ATOM 3 C ASP A 1 4.775 2.388 0.702 1.00 10.21 C ATOM 4 O ASP A 1 5.658 1.809 1.335 1.00 35.34 O ATOM 5 CB ASP A 1 2.297 2.102 0.510 1.00 33.33 C ATOM 6 CG ASP A 1 1.167 1.565 1.366 1.00 53.41 C ATOM 7 OD1 ASP A 1 1.452 1.017 2.451 1.00 22.13 O ATOM 8 OD2 ASP A 1 -0.004 1.694 0.951 1.00 14.24 O ATOM 0 H1 ASP A 1 2.321 4.333 1.927 1.00 34.41 H new ATOM 0 H2 ASP A 1 4.000 4.532 2.086 1.00 34.41 H new ATOM 0 H3 ASP A 1 3.280 4.592 0.549 1.00 34.41 H new ATOM 0 HA ASP A 1 3.408 2.260 2.341 1.00 32.23 H new ATOM 0 HB2 ASP A 1 1.906 2.861 -0.167 1.00 33.33 H new ATOM 0 HB3 ASP A 1 2.694 1.297 -0.109 1.00 33.33 H new ATOM 13 N THR A 2 4.926 2.773 -0.561 1.00 74.02 N ATOM 14 CA THR A 2 6.163 2.531 -1.292 1.00 33.41 C ATOM 15 C THR A 2 6.458 3.665 -2.266 1.00 72.42 C ATOM 16 O THR A 2 5.674 3.934 -3.178 1.00 11.13 O ATOM 17 CB THR A 2 6.105 1.203 -2.069 1.00 63.41 C ATOM 18 OG1 THR A 2 5.227 0.285 -1.408 1.00 25.50 O ATOM 19 CG2 THR A 2 7.491 0.587 -2.193 1.00 70.22 C ATOM 0 H THR A 2 4.206 3.254 -1.099 1.00 74.02 H new ATOM 0 HA THR A 2 6.961 2.476 -0.552 1.00 33.41 H new ATOM 0 HB THR A 2 5.726 1.410 -3.070 1.00 63.41 H new ATOM 0 HG1 THR A 2 5.195 -0.556 -1.910 1.00 25.50 H new ATOM 0 HG21 THR A 2 7.425 -0.350 -2.746 1.00 70.22 H new ATOM 0 HG22 THR A 2 8.149 1.275 -2.724 1.00 70.22 H new ATOM 0 HG23 THR A 2 7.894 0.394 -1.199 1.00 70.22 H new ATOM 27 N HIS A 3 7.593 4.328 -2.070 1.00 21.21 N ATOM 28 CA HIS A 3 7.992 5.434 -2.934 1.00 21.43 C ATOM 29 C HIS A 3 8.853 4.936 -4.091 1.00 1.22 C ATOM 30 O HIS A 3 9.452 3.863 -4.016 1.00 31.20 O ATOM 31 CB HIS A 3 8.757 6.486 -2.130 1.00 34.13 C ATOM 32 CG HIS A 3 7.868 7.446 -1.402 1.00 14.32 C ATOM 33 ND1 HIS A 3 8.027 8.814 -1.465 1.00 51.50 N ATOM 34 CD2 HIS A 3 6.803 7.229 -0.594 1.00 2.54 C ATOM 35 CE1 HIS A 3 7.101 9.398 -0.725 1.00 13.21 C ATOM 36 NE2 HIS A 3 6.345 8.459 -0.187 1.00 24.44 N ATOM 0 H HIS A 3 8.253 4.119 -1.321 1.00 21.21 H new ATOM 0 HA HIS A 3 7.089 5.886 -3.344 1.00 21.43 H new ATOM 0 HB2 HIS A 3 9.402 5.983 -1.410 1.00 34.13 H new ATOM 0 HB3 HIS A 3 9.407 7.045 -2.804 1.00 34.13 H new ATOM 0 HD2 HIS A 3 6.391 6.269 -0.321 1.00 2.54 H new ATOM 0 HE1 HIS A 3 6.983 10.462 -0.584 1.00 13.21 H new ATOM 0 HE2 HIS A 3 5.550 8.620 0.431 1.00 24.44 H new ATOM 44 N PHE A 4 8.909 5.722 -5.160 1.00 52.14 N ATOM 45 CA PHE A 4 9.694 5.360 -6.335 1.00 4.02 C ATOM 46 C PHE A 4 10.452 6.569 -6.876 1.00 24.32 C ATOM 47 O PHE A 4 10.107 7.720 -6.609 1.00 11.22 O ATOM 48 CB PHE A 4 8.788 4.784 -7.423 1.00 61.14 C ATOM 49 CG PHE A 4 7.428 5.419 -7.470 1.00 50.40 C ATOM 50 CD1 PHE A 4 7.279 6.740 -7.861 1.00 42.12 C ATOM 51 CD2 PHE A 4 6.298 4.697 -7.121 1.00 22.21 C ATOM 52 CE1 PHE A 4 6.029 7.329 -7.906 1.00 23.33 C ATOM 53 CE2 PHE A 4 5.046 5.280 -7.164 1.00 71.20 C ATOM 54 CZ PHE A 4 4.911 6.597 -7.555 1.00 42.12 C ATOM 0 H PHE A 4 8.420 6.614 -5.238 1.00 52.14 H new ATOM 0 HA PHE A 4 10.418 4.602 -6.037 1.00 4.02 H new ATOM 0 HB2 PHE A 4 9.272 4.909 -8.391 1.00 61.14 H new ATOM 0 HB3 PHE A 4 8.674 3.712 -7.260 1.00 61.14 H new ATOM 0 HD1 PHE A 4 8.150 7.317 -8.134 1.00 42.12 H new ATOM 0 HD2 PHE A 4 6.397 3.667 -6.812 1.00 22.21 H new ATOM 0 HE1 PHE A 4 5.927 8.359 -8.215 1.00 23.33 H new ATOM 0 HE2 PHE A 4 4.173 4.705 -6.892 1.00 71.20 H new ATOM 0 HZ PHE A 4 3.933 7.054 -7.586 1.00 42.12 H new ATOM 64 N PRO A 5 11.512 6.303 -7.654 1.00 33.43 N ATOM 65 CA PRO A 5 11.933 4.936 -7.977 1.00 52.00 C ATOM 66 C PRO A 5 12.513 4.207 -6.770 1.00 50.32 C ATOM 67 O PRO A 5 12.698 4.799 -5.706 1.00 60.21 O ATOM 68 CB PRO A 5 13.010 5.141 -9.047 1.00 35.32 C ATOM 69 CG PRO A 5 13.541 6.509 -8.792 1.00 40.12 C ATOM 70 CD PRO A 5 12.381 7.315 -8.277 1.00 74.02 C ATOM 0 HA PRO A 5 11.097 4.319 -8.306 1.00 52.00 H new ATOM 0 HB2 PRO A 5 13.796 4.390 -8.967 1.00 35.32 H new ATOM 0 HB3 PRO A 5 12.592 5.059 -10.050 1.00 35.32 H new ATOM 0 HG2 PRO A 5 14.352 6.483 -8.064 1.00 40.12 H new ATOM 0 HG3 PRO A 5 13.946 6.947 -9.705 1.00 40.12 H new ATOM 0 HD2 PRO A 5 12.703 8.067 -7.556 1.00 74.02 H new ATOM 0 HD3 PRO A 5 11.870 7.843 -9.082 1.00 74.02 H new ATOM 78 N ILE A 6 12.798 2.922 -6.942 1.00 62.42 N ATOM 79 CA ILE A 6 13.359 2.112 -5.867 1.00 41.30 C ATOM 80 C ILE A 6 14.210 0.975 -6.421 1.00 32.42 C ATOM 81 O ILE A 6 14.008 0.526 -7.550 1.00 14.13 O ATOM 82 CB ILE A 6 12.253 1.524 -4.971 1.00 21.31 C ATOM 83 CG1 ILE A 6 10.895 1.621 -5.668 1.00 20.50 C ATOM 84 CG2 ILE A 6 12.220 2.243 -3.631 1.00 34.11 C ATOM 85 CD1 ILE A 6 9.815 0.795 -5.006 1.00 24.54 C ATOM 0 H ILE A 6 12.650 2.418 -7.816 1.00 62.42 H new ATOM 0 HA ILE A 6 13.987 2.772 -5.269 1.00 41.30 H new ATOM 0 HB ILE A 6 12.472 0.472 -4.792 1.00 21.31 H new ATOM 0 HG12 ILE A 6 10.581 2.664 -5.690 1.00 20.50 H new ATOM 0 HG13 ILE A 6 11.004 1.299 -6.704 1.00 20.50 H new ATOM 0 HG21 ILE A 6 11.433 1.817 -3.009 1.00 34.11 H new ATOM 0 HG22 ILE A 6 13.182 2.126 -3.131 1.00 34.11 H new ATOM 0 HG23 ILE A 6 12.021 3.303 -3.791 1.00 34.11 H new ATOM 0 HD11 ILE A 6 8.880 0.912 -5.554 1.00 24.54 H new ATOM 0 HD12 ILE A 6 10.107 -0.255 -5.008 1.00 24.54 H new ATOM 0 HD13 ILE A 6 9.678 1.132 -3.978 1.00 24.54 H new ATOM 97 N CYS A 7 15.160 0.509 -5.618 1.00 3.02 N ATOM 98 CA CYS A 7 16.042 -0.578 -6.026 1.00 33.21 C ATOM 99 C CYS A 7 15.727 -1.854 -5.250 1.00 15.33 C ATOM 100 O CYS A 7 15.673 -1.848 -4.019 1.00 50.33 O ATOM 101 CB CYS A 7 17.505 -0.185 -5.809 1.00 60.44 C ATOM 102 SG CYS A 7 18.564 -0.432 -7.270 1.00 21.24 S ATOM 0 H CYS A 7 15.339 0.867 -4.680 1.00 3.02 H new ATOM 0 HA CYS A 7 15.877 -0.768 -7.087 1.00 33.21 H new ATOM 0 HB2 CYS A 7 17.549 0.864 -5.515 1.00 60.44 H new ATOM 0 HB3 CYS A 7 17.907 -0.766 -4.979 1.00 60.44 H new ATOM 107 N ILE A 8 15.518 -2.946 -5.977 1.00 75.11 N ATOM 108 CA ILE A 8 15.209 -4.229 -5.359 1.00 3.05 C ATOM 109 C ILE A 8 15.639 -5.387 -6.251 1.00 23.30 C ATOM 110 O ILE A 8 16.033 -5.188 -7.400 1.00 1.20 O ATOM 111 CB ILE A 8 13.705 -4.360 -5.055 1.00 55.43 C ATOM 112 CG1 ILE A 8 12.879 -3.936 -6.271 1.00 51.43 C ATOM 113 CG2 ILE A 8 13.335 -3.525 -3.839 1.00 31.25 C ATOM 114 CD1 ILE A 8 11.389 -4.122 -6.084 1.00 43.23 C ATOM 0 H ILE A 8 15.557 -2.968 -6.996 1.00 75.11 H new ATOM 0 HA ILE A 8 15.765 -4.270 -4.422 1.00 3.05 H new ATOM 0 HB ILE A 8 13.483 -5.404 -4.834 1.00 55.43 H new ATOM 0 HG12 ILE A 8 13.081 -2.888 -6.490 1.00 51.43 H new ATOM 0 HG13 ILE A 8 13.203 -4.511 -7.138 1.00 51.43 H new ATOM 0 HG21 ILE A 8 12.269 -3.628 -3.637 1.00 31.25 H new ATOM 0 HG22 ILE A 8 13.903 -3.869 -2.975 1.00 31.25 H new ATOM 0 HG23 ILE A 8 13.568 -2.478 -4.032 1.00 31.25 H new ATOM 0 HD11 ILE A 8 10.866 -3.801 -6.985 1.00 43.23 H new ATOM 0 HD12 ILE A 8 11.174 -5.174 -5.895 1.00 43.23 H new ATOM 0 HD13 ILE A 8 11.051 -3.525 -5.237 1.00 43.23 H new ATOM 126 N PHE A 9 15.561 -6.601 -5.715 1.00 31.42 N ATOM 127 CA PHE A 9 15.941 -7.793 -6.462 1.00 63.42 C ATOM 128 C PHE A 9 14.803 -8.254 -7.369 1.00 24.05 C ATOM 129 O PHE A 9 13.631 -7.992 -7.093 1.00 62.15 O ATOM 130 CB PHE A 9 16.333 -8.920 -5.503 1.00 53.02 C ATOM 131 CG PHE A 9 17.784 -9.298 -5.583 1.00 12.13 C ATOM 132 CD1 PHE A 9 18.219 -10.242 -6.498 1.00 50.15 C ATOM 133 CD2 PHE A 9 18.714 -8.710 -4.740 1.00 13.35 C ATOM 134 CE1 PHE A 9 19.554 -10.592 -6.575 1.00 12.11 C ATOM 135 CE2 PHE A 9 20.049 -9.055 -4.812 1.00 23.34 C ATOM 136 CZ PHE A 9 20.470 -9.998 -5.728 1.00 43.14 C ATOM 0 H PHE A 9 15.238 -6.784 -4.765 1.00 31.42 H new ATOM 0 HA PHE A 9 16.799 -7.541 -7.085 1.00 63.42 H new ATOM 0 HB2 PHE A 9 16.101 -8.615 -4.483 1.00 53.02 H new ATOM 0 HB3 PHE A 9 15.725 -9.798 -5.719 1.00 53.02 H new ATOM 0 HD1 PHE A 9 17.506 -10.711 -7.160 1.00 50.15 H new ATOM 0 HD2 PHE A 9 18.391 -7.974 -4.019 1.00 13.35 H new ATOM 0 HE1 PHE A 9 19.880 -11.328 -7.295 1.00 12.11 H new ATOM 0 HE2 PHE A 9 20.764 -8.587 -4.152 1.00 23.34 H new ATOM 0 HZ PHE A 9 21.513 -10.271 -5.783 1.00 43.14 H new ATOM 146 N CYS A 10 15.156 -8.940 -8.450 1.00 64.31 N ATOM 147 CA CYS A 10 14.167 -9.437 -9.398 1.00 53.12 C ATOM 148 C CYS A 10 14.794 -10.435 -10.367 1.00 64.12 C ATOM 149 O CYS A 10 15.944 -10.279 -10.778 1.00 11.02 O ATOM 150 CB CYS A 10 13.547 -8.275 -10.176 1.00 55.13 C ATOM 151 SG CYS A 10 14.687 -6.884 -10.470 1.00 60.51 S ATOM 0 H CYS A 10 16.121 -9.165 -8.692 1.00 64.31 H new ATOM 0 HA CYS A 10 13.386 -9.947 -8.835 1.00 53.12 H new ATOM 0 HB2 CYS A 10 13.188 -8.645 -11.136 1.00 55.13 H new ATOM 0 HB3 CYS A 10 12.678 -7.909 -9.630 1.00 55.13 H new ATOM 156 N CYS A 11 14.030 -11.461 -10.728 1.00 21.35 N ATOM 157 CA CYS A 11 14.510 -12.485 -11.648 1.00 72.21 C ATOM 158 C CYS A 11 14.091 -12.170 -13.080 1.00 41.52 C ATOM 159 O CYS A 11 13.048 -12.624 -13.549 1.00 20.33 O ATOM 160 CB CYS A 11 13.974 -13.859 -11.239 1.00 53.05 C ATOM 161 SG CYS A 11 14.789 -14.570 -9.774 1.00 64.42 S ATOM 0 H CYS A 11 13.076 -11.605 -10.397 1.00 21.35 H new ATOM 0 HA CYS A 11 15.599 -12.498 -11.601 1.00 72.21 H new ATOM 0 HB2 CYS A 11 12.905 -13.776 -11.042 1.00 53.05 H new ATOM 0 HB3 CYS A 11 14.092 -14.547 -12.076 1.00 53.05 H new ATOM 166 N GLY A 12 14.912 -11.385 -13.772 1.00 1.40 N ATOM 167 CA GLY A 12 14.611 -11.021 -15.144 1.00 33.30 C ATOM 168 C GLY A 12 14.412 -9.528 -15.317 1.00 62.15 C ATOM 169 O GLY A 12 13.434 -9.091 -15.925 1.00 14.11 O ATOM 0 H GLY A 12 15.781 -10.995 -13.406 1.00 1.40 H new ATOM 0 HA2 GLY A 12 15.422 -11.354 -15.791 1.00 33.30 H new ATOM 0 HA3 GLY A 12 13.711 -11.544 -15.466 1.00 33.30 H new ATOM 173 N CYS A 13 15.341 -8.743 -14.782 1.00 33.24 N ATOM 174 CA CYS A 13 15.262 -7.291 -14.878 1.00 44.02 C ATOM 175 C CYS A 13 16.630 -6.693 -15.199 1.00 74.12 C ATOM 176 O CYS A 13 17.659 -7.350 -15.044 1.00 61.13 O ATOM 177 CB CYS A 13 14.730 -6.700 -13.571 1.00 12.51 C ATOM 178 SG CYS A 13 15.716 -7.135 -12.102 1.00 41.32 S ATOM 0 H CYS A 13 16.157 -9.089 -14.277 1.00 33.24 H new ATOM 0 HA CYS A 13 14.576 -7.042 -15.687 1.00 44.02 H new ATOM 0 HB2 CYS A 13 14.695 -5.614 -13.663 1.00 12.51 H new ATOM 0 HB3 CYS A 13 13.705 -7.040 -13.421 1.00 12.51 H new ATOM 183 N CYS A 14 16.631 -5.441 -15.647 1.00 60.43 N ATOM 184 CA CYS A 14 17.869 -4.754 -15.992 1.00 5.03 C ATOM 185 C CYS A 14 18.869 -5.717 -16.625 1.00 65.31 C ATOM 186 O CYS A 14 20.060 -5.685 -16.316 1.00 44.15 O ATOM 187 CB CYS A 14 18.483 -4.111 -14.745 1.00 64.14 C ATOM 188 SG CYS A 14 19.095 -5.309 -13.517 1.00 13.34 S ATOM 0 H CYS A 14 15.788 -4.882 -15.779 1.00 60.43 H new ATOM 0 HA CYS A 14 17.633 -3.975 -16.717 1.00 5.03 H new ATOM 0 HB2 CYS A 14 19.307 -3.466 -15.050 1.00 64.14 H new ATOM 0 HB3 CYS A 14 17.736 -3.472 -14.273 1.00 64.14 H new ATOM 193 N HIS A 15 18.375 -6.574 -17.514 1.00 43.31 N ATOM 194 CA HIS A 15 19.224 -7.545 -18.193 1.00 32.34 C ATOM 195 C HIS A 15 19.811 -8.542 -17.198 1.00 65.24 C ATOM 196 O HIS A 15 21.030 -8.642 -17.051 1.00 33.25 O ATOM 197 CB HIS A 15 20.349 -6.834 -18.944 1.00 63.25 C ATOM 198 CG HIS A 15 20.839 -7.589 -20.143 1.00 1.52 C ATOM 199 ND1 HIS A 15 22.089 -8.167 -20.209 1.00 65.12 N ATOM 200 CD2 HIS A 15 20.238 -7.858 -21.325 1.00 60.11 C ATOM 201 CE1 HIS A 15 22.237 -8.759 -21.381 1.00 14.31 C ATOM 202 NE2 HIS A 15 21.127 -8.586 -22.077 1.00 2.14 N ATOM 0 H HIS A 15 17.391 -6.615 -17.780 1.00 43.31 H new ATOM 0 HA HIS A 15 18.609 -8.091 -18.908 1.00 32.34 H new ATOM 0 HB2 HIS A 15 19.999 -5.852 -19.261 1.00 63.25 H new ATOM 0 HB3 HIS A 15 21.183 -6.670 -18.262 1.00 63.25 H new ATOM 0 HD2 HIS A 15 19.244 -7.556 -21.622 1.00 60.11 H new ATOM 0 HE1 HIS A 15 23.115 -9.293 -21.713 1.00 14.31 H new ATOM 0 HE2 HIS A 15 20.958 -8.936 -23.020 1.00 2.14 H new ATOM 210 N ARG A 16 18.938 -9.276 -16.518 1.00 20.21 N ATOM 211 CA ARG A 16 19.370 -10.263 -15.535 1.00 64.01 C ATOM 212 C ARG A 16 18.367 -11.408 -15.437 1.00 34.01 C ATOM 213 O ARG A 16 17.560 -11.462 -14.508 1.00 23.34 O ATOM 214 CB ARG A 16 19.547 -9.607 -14.165 1.00 4.41 C ATOM 215 CG ARG A 16 20.598 -10.281 -13.298 1.00 3.15 C ATOM 216 CD ARG A 16 21.890 -9.479 -13.262 1.00 13.31 C ATOM 217 NE ARG A 16 21.683 -8.131 -12.737 1.00 32.41 N ATOM 218 CZ ARG A 16 22.669 -7.267 -12.525 1.00 15.23 C ATOM 219 NH1 ARG A 16 23.922 -7.607 -12.791 1.00 33.02 N ATOM 220 NH2 ARG A 16 22.401 -6.059 -12.045 1.00 4.33 N ATOM 0 H ARG A 16 17.926 -9.206 -16.629 1.00 20.21 H new ATOM 0 HA ARG A 16 20.327 -10.669 -15.862 1.00 64.01 H new ATOM 0 HB2 ARG A 16 19.820 -8.561 -14.305 1.00 4.41 H new ATOM 0 HB3 ARG A 16 18.592 -9.620 -13.639 1.00 4.41 H new ATOM 0 HG2 ARG A 16 20.214 -10.399 -12.285 1.00 3.15 H new ATOM 0 HG3 ARG A 16 20.800 -11.281 -13.681 1.00 3.15 H new ATOM 0 HD2 ARG A 16 22.623 -10.000 -12.646 1.00 13.31 H new ATOM 0 HD3 ARG A 16 22.306 -9.417 -14.268 1.00 13.31 H new ATOM 0 HE ARG A 16 20.730 -7.838 -12.522 1.00 32.41 H new ATOM 0 HH11 ARG A 16 24.131 -8.535 -13.160 1.00 33.02 H new ATOM 0 HH12 ARG A 16 24.677 -6.941 -12.627 1.00 33.02 H new ATOM 0 HH21 ARG A 16 21.438 -5.794 -11.839 1.00 4.33 H new ATOM 0 HH22 ARG A 16 23.158 -5.395 -11.882 1.00 4.33 H new ATOM 234 N SER A 17 18.420 -12.321 -16.401 1.00 3.52 N ATOM 235 CA SER A 17 17.514 -13.462 -16.425 1.00 73.32 C ATOM 236 C SER A 17 17.529 -14.197 -15.089 1.00 30.24 C ATOM 237 O SER A 17 16.484 -14.419 -14.475 1.00 42.24 O ATOM 238 CB SER A 17 17.898 -14.423 -17.553 1.00 13.14 C ATOM 239 OG SER A 17 17.077 -15.577 -17.541 1.00 24.43 O ATOM 0 H SER A 17 19.082 -12.292 -17.177 1.00 3.52 H new ATOM 0 HA SER A 17 16.506 -13.089 -16.603 1.00 73.32 H new ATOM 0 HB2 SER A 17 17.805 -13.917 -18.514 1.00 13.14 H new ATOM 0 HB3 SER A 17 18.943 -14.715 -17.446 1.00 13.14 H new ATOM 0 HG SER A 17 17.341 -16.174 -18.272 1.00 24.43 H new ATOM 245 N LYS A 18 18.722 -14.573 -14.641 1.00 3.21 N ATOM 246 CA LYS A 18 18.877 -15.282 -13.377 1.00 3.44 C ATOM 247 C LYS A 18 18.153 -14.551 -12.250 1.00 74.42 C ATOM 248 O LYS A 18 17.024 -14.896 -11.898 1.00 41.22 O ATOM 249 CB LYS A 18 20.360 -15.431 -13.031 1.00 21.25 C ATOM 250 CG LYS A 18 20.607 -15.990 -11.640 1.00 24.25 C ATOM 251 CD LYS A 18 21.631 -17.113 -11.664 1.00 34.14 C ATOM 252 CE LYS A 18 21.570 -17.948 -10.394 1.00 63.43 C ATOM 253 NZ LYS A 18 22.728 -18.881 -10.288 1.00 54.24 N ATOM 0 H LYS A 18 19.597 -14.398 -15.136 1.00 3.21 H new ATOM 0 HA LYS A 18 18.434 -16.272 -13.488 1.00 3.44 H new ATOM 0 HB2 LYS A 18 20.832 -16.084 -13.765 1.00 21.25 H new ATOM 0 HB3 LYS A 18 20.843 -14.457 -13.113 1.00 21.25 H new ATOM 0 HG2 LYS A 18 20.955 -15.193 -10.983 1.00 24.25 H new ATOM 0 HG3 LYS A 18 19.670 -16.360 -11.224 1.00 24.25 H new ATOM 0 HD2 LYS A 18 21.453 -17.751 -12.530 1.00 34.14 H new ATOM 0 HD3 LYS A 18 22.631 -16.693 -11.778 1.00 34.14 H new ATOM 0 HE2 LYS A 18 21.554 -17.289 -9.526 1.00 63.43 H new ATOM 0 HE3 LYS A 18 20.641 -18.518 -10.378 1.00 63.43 H new ATOM 0 HZ1 LYS A 18 22.650 -19.432 -9.410 1.00 54.24 H new ATOM 0 HZ2 LYS A 18 22.729 -19.527 -11.103 1.00 54.24 H new ATOM 0 HZ3 LYS A 18 23.613 -18.336 -10.277 1.00 54.24 H new ATOM 267 N CYS A 19 18.807 -13.540 -11.690 1.00 23.12 N ATOM 268 CA CYS A 19 18.226 -12.759 -10.605 1.00 10.21 C ATOM 269 C CYS A 19 19.211 -11.707 -10.103 1.00 23.43 C ATOM 270 O CYS A 19 20.275 -12.037 -9.580 1.00 40.11 O ATOM 271 CB CYS A 19 17.812 -13.678 -9.453 1.00 42.53 C ATOM 272 SG CYS A 19 16.099 -13.431 -8.885 1.00 11.20 S ATOM 0 H CYS A 19 19.741 -13.242 -11.970 1.00 23.12 H new ATOM 0 HA CYS A 19 17.343 -12.249 -10.990 1.00 10.21 H new ATOM 0 HB2 CYS A 19 17.933 -14.715 -9.767 1.00 42.53 H new ATOM 0 HB3 CYS A 19 18.489 -13.518 -8.614 1.00 42.53 H new ATOM 277 N GLY A 20 18.848 -10.439 -10.265 1.00 42.20 N ATOM 278 CA GLY A 20 19.710 -9.357 -9.824 1.00 35.51 C ATOM 279 C GLY A 20 18.930 -8.192 -9.248 1.00 32.32 C ATOM 280 O GLY A 20 17.699 -8.186 -9.279 1.00 4.35 O ATOM 0 H GLY A 20 17.972 -10.141 -10.694 1.00 42.20 H new ATOM 0 HA2 GLY A 20 20.404 -9.733 -9.072 1.00 35.51 H new ATOM 0 HA3 GLY A 20 20.309 -9.008 -10.665 1.00 35.51 H new ATOM 284 N MET A 21 19.646 -7.205 -8.721 1.00 23.04 N ATOM 285 CA MET A 21 19.014 -6.029 -8.135 1.00 74.42 C ATOM 286 C MET A 21 19.108 -4.835 -9.078 1.00 43.42 C ATOM 287 O MET A 21 20.195 -4.473 -9.531 1.00 13.14 O ATOM 288 CB MET A 21 19.664 -5.688 -6.794 1.00 33.45 C ATOM 289 CG MET A 21 18.938 -4.594 -6.027 1.00 3.41 C ATOM 290 SD MET A 21 18.573 -5.062 -4.325 1.00 30.35 S ATOM 291 CE MET A 21 19.911 -4.249 -3.455 1.00 60.01 C ATOM 0 H MET A 21 20.665 -7.196 -8.688 1.00 23.04 H new ATOM 0 HA MET A 21 17.961 -6.258 -7.971 1.00 74.42 H new ATOM 0 HB2 MET A 21 19.702 -6.587 -6.179 1.00 33.45 H new ATOM 0 HB3 MET A 21 20.694 -5.376 -6.968 1.00 33.45 H new ATOM 0 HG2 MET A 21 19.547 -3.690 -6.028 1.00 3.41 H new ATOM 0 HG3 MET A 21 18.007 -4.352 -6.541 1.00 3.41 H new ATOM 0 HE1 MET A 21 19.823 -4.446 -2.387 1.00 60.01 H new ATOM 0 HE2 MET A 21 20.866 -4.631 -3.817 1.00 60.01 H new ATOM 0 HE3 MET A 21 19.860 -3.175 -3.632 1.00 60.01 H new ATOM 301 N CYS A 22 17.964 -4.226 -9.372 1.00 1.55 N ATOM 302 CA CYS A 22 17.918 -3.071 -10.261 1.00 71.24 C ATOM 303 C CYS A 22 16.999 -1.989 -9.700 1.00 45.30 C ATOM 304 O CYS A 22 16.146 -2.259 -8.855 1.00 25.15 O ATOM 305 CB CYS A 22 17.438 -3.491 -11.652 1.00 24.41 C ATOM 306 SG CYS A 22 17.798 -5.229 -12.068 1.00 44.24 S ATOM 0 H CYS A 22 17.056 -4.513 -9.007 1.00 1.55 H new ATOM 0 HA CYS A 22 18.926 -2.663 -10.339 1.00 71.24 H new ATOM 0 HB2 CYS A 22 16.362 -3.328 -11.718 1.00 24.41 H new ATOM 0 HB3 CYS A 22 17.905 -2.846 -12.396 1.00 24.41 H new ATOM 311 N CYS A 23 17.182 -0.762 -10.177 1.00 52.44 N ATOM 312 CA CYS A 23 16.371 0.363 -9.724 1.00 60.23 C ATOM 313 C CYS A 23 15.340 0.750 -10.782 1.00 4.23 C ATOM 314 O CYS A 23 15.581 0.610 -11.980 1.00 42.25 O ATOM 315 CB CYS A 23 17.262 1.563 -9.401 1.00 11.32 C ATOM 316 SG CYS A 23 18.717 1.156 -8.383 1.00 71.20 S ATOM 0 H CYS A 23 17.884 -0.521 -10.877 1.00 52.44 H new ATOM 0 HA CYS A 23 15.842 0.058 -8.821 1.00 60.23 H new ATOM 0 HB2 CYS A 23 17.599 2.013 -10.335 1.00 11.32 H new ATOM 0 HB3 CYS A 23 16.667 2.314 -8.882 1.00 11.32 H new ATOM 321 N LYS A 24 14.191 1.240 -10.328 1.00 61.43 N ATOM 322 CA LYS A 24 13.124 1.649 -11.232 1.00 12.51 C ATOM 323 C LYS A 24 13.591 2.773 -12.152 1.00 10.33 C ATOM 324 O LYS A 24 12.975 3.043 -13.183 1.00 11.41 O ATOM 325 CB LYS A 24 11.899 2.104 -10.436 1.00 34.33 C ATOM 326 CG LYS A 24 10.579 1.691 -11.062 1.00 13.32 C ATOM 327 CD LYS A 24 9.690 0.966 -10.065 1.00 63.53 C ATOM 328 CE LYS A 24 10.005 -0.522 -10.018 1.00 3.24 C ATOM 329 NZ LYS A 24 9.844 -1.079 -8.647 1.00 32.33 N ATOM 0 H LYS A 24 13.976 1.363 -9.339 1.00 61.43 H new ATOM 0 HA LYS A 24 12.853 0.790 -11.845 1.00 12.51 H new ATOM 0 HB2 LYS A 24 11.958 1.693 -9.428 1.00 34.33 H new ATOM 0 HB3 LYS A 24 11.922 3.189 -10.339 1.00 34.33 H new ATOM 0 HG2 LYS A 24 10.061 2.574 -11.437 1.00 13.32 H new ATOM 0 HG3 LYS A 24 10.768 1.044 -11.919 1.00 13.32 H new ATOM 0 HD2 LYS A 24 9.824 1.399 -9.074 1.00 63.53 H new ATOM 0 HD3 LYS A 24 8.644 1.109 -10.337 1.00 63.53 H new ATOM 0 HE2 LYS A 24 9.348 -1.054 -10.706 1.00 3.24 H new ATOM 0 HE3 LYS A 24 11.027 -0.688 -10.360 1.00 3.24 H new ATOM 0 HZ1 LYS A 24 10.068 -2.095 -8.656 1.00 32.33 H new ATOM 0 HZ2 LYS A 24 10.489 -0.589 -7.995 1.00 32.33 H new ATOM 0 HZ3 LYS A 24 8.863 -0.943 -8.330 1.00 32.33 H new ATOM 343 N THR A 25 14.685 3.426 -11.772 1.00 42.10 N ATOM 344 CA THR A 25 15.236 4.521 -12.562 1.00 32.44 C ATOM 345 C THR A 25 14.126 5.383 -13.154 1.00 65.43 C ATOM 346 O THR A 25 14.248 6.606 -13.223 1.00 34.21 O ATOM 347 CB THR A 25 16.128 3.997 -13.702 1.00 45.24 C ATOM 348 OG1 THR A 25 16.830 5.084 -14.314 1.00 42.10 O ATOM 349 CG2 THR A 25 15.298 3.269 -14.749 1.00 12.31 C ATOM 0 H THR A 25 15.207 3.216 -10.922 1.00 42.10 H new ATOM 0 HA THR A 25 15.841 5.126 -11.887 1.00 32.44 H new ATOM 0 HB THR A 25 16.845 3.294 -13.278 1.00 45.24 H new ATOM 0 HG1 THR A 25 17.396 4.742 -15.037 1.00 42.10 H new ATOM 0 HG21 THR A 25 15.950 2.908 -15.544 1.00 12.31 H new ATOM 0 HG22 THR A 25 14.788 2.424 -14.286 1.00 12.31 H new ATOM 0 HG23 THR A 25 14.560 3.953 -15.168 1.00 12.31 H new TER 357 THR A 25