USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 CYS N :NH3+ -126:sc= 0.69 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 170:sc= 1.05 (180deg=0.756) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -172:sc= -0.227 (180deg=-0.33) USER MOD Single : A 11 THR OG1 : rot 35:sc= 0.334 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.346 USER MOD Single : A 19 SER OG : rot 54:sc= 0.123 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.026 -1.398 9.785 1.00 0.00 N ATOM 2 CA CYS A 1 6.714 -0.804 10.091 1.00 0.00 C ATOM 3 C CYS A 1 6.659 -0.337 11.535 1.00 0.00 C ATOM 4 O CYS A 1 7.497 -0.761 12.327 1.00 0.00 O ATOM 5 CB CYS A 1 5.554 -1.720 9.725 1.00 0.00 C ATOM 6 SG CYS A 1 5.834 -3.526 9.788 1.00 0.00 S ATOM 0 H1 CYS A 1 8.434 -0.927 8.952 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.661 -1.274 10.599 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.910 -2.412 9.587 1.00 0.00 H new ATOM 0 HA CYS A 1 6.597 0.075 9.457 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.722 -1.488 10.390 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.234 -1.467 8.714 1.00 0.00 H new ATOM 13 N LYS A 2 5.761 0.606 11.852 1.00 0.00 N ATOM 14 CA LYS A 2 6.049 1.483 12.990 1.00 0.00 C ATOM 15 C LYS A 2 5.671 0.702 14.229 1.00 0.00 C ATOM 16 O LYS A 2 4.923 -0.272 14.196 1.00 0.00 O ATOM 17 CB LYS A 2 5.180 2.745 13.033 1.00 0.00 C ATOM 18 CG LYS A 2 5.791 4.026 13.608 1.00 0.00 C ATOM 19 CD LYS A 2 6.654 4.712 12.539 1.00 0.00 C ATOM 20 CE LYS A 2 6.402 6.224 12.520 1.00 0.00 C ATOM 21 NZ LYS A 2 5.036 6.545 12.068 1.00 0.00 N ATOM 0 H LYS A 2 4.879 0.775 11.368 1.00 0.00 H new ATOM 0 HA LYS A 2 7.094 1.784 12.917 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.854 2.959 12.015 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.286 2.514 13.612 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.001 4.700 13.940 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.397 3.791 14.483 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.708 4.517 12.737 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.430 4.290 11.559 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.560 6.631 13.519 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.125 6.705 11.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.846 7.555 12.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.947 6.332 11.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.350 5.975 12.603 1.00 0.00 H new ATOM 35 N GLY A 3 6.135 1.228 15.337 1.00 0.00 N ATOM 36 CA GLY A 3 5.888 0.641 16.647 1.00 0.00 C ATOM 37 C GLY A 3 5.016 1.550 17.526 1.00 0.00 C ATOM 38 O GLY A 3 4.816 2.723 17.212 1.00 0.00 O ATOM 0 H GLY A 3 6.698 2.078 15.363 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.398 -0.325 16.526 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.839 0.456 17.147 1.00 0.00 H new ATOM 42 N LYS A 4 4.431 0.972 18.584 1.00 0.00 N ATOM 43 CA LYS A 4 3.261 1.537 19.271 1.00 0.00 C ATOM 44 C LYS A 4 3.495 2.965 19.767 1.00 0.00 C ATOM 45 O LYS A 4 4.550 3.303 20.297 1.00 0.00 O ATOM 46 CB LYS A 4 2.780 0.631 20.441 1.00 0.00 C ATOM 47 CG LYS A 4 1.509 1.085 21.190 1.00 0.00 C ATOM 48 CD LYS A 4 1.727 1.148 22.715 1.00 0.00 C ATOM 49 CE LYS A 4 2.215 2.522 23.206 1.00 0.00 C ATOM 50 NZ LYS A 4 1.110 3.501 23.304 1.00 0.00 N ATOM 0 H LYS A 4 4.758 0.095 18.990 1.00 0.00 H new ATOM 0 HA LYS A 4 2.472 1.578 18.520 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.604 -0.370 20.046 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.591 0.550 21.165 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.206 2.067 20.827 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.693 0.397 20.969 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.792 0.901 23.219 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.454 0.388 23.002 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.688 2.411 24.182 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.976 2.901 22.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.483 4.413 23.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.674 3.627 22.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.396 3.152 23.975 1.00 0.00 H new ATOM 64 N GLY A 5 2.462 3.790 19.595 1.00 0.00 N ATOM 65 CA GLY A 5 2.371 5.179 20.012 1.00 0.00 C ATOM 66 C GLY A 5 3.380 6.125 19.366 1.00 0.00 C ATOM 67 O GLY A 5 3.429 7.301 19.720 1.00 0.00 O ATOM 0 H GLY A 5 1.611 3.478 19.128 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.367 5.541 19.792 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.497 5.225 21.094 1.00 0.00 H new ATOM 71 N ALA A 6 4.143 5.659 18.379 1.00 0.00 N ATOM 72 CA ALA A 6 4.876 6.561 17.507 1.00 0.00 C ATOM 73 C ALA A 6 3.881 7.457 16.747 1.00 0.00 C ATOM 74 O ALA A 6 2.744 7.038 16.527 1.00 0.00 O ATOM 75 CB ALA A 6 5.682 5.697 16.548 1.00 0.00 C ATOM 0 H ALA A 6 4.266 4.669 18.168 1.00 0.00 H new ATOM 0 HA ALA A 6 5.544 7.213 18.070 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.250 6.336 15.872 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.368 5.067 17.115 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.006 5.068 15.969 1.00 0.00 H new ATOM 81 N PRO A 7 4.261 8.679 16.339 1.00 0.00 N ATOM 82 CA PRO A 7 3.382 9.543 15.564 1.00 0.00 C ATOM 83 C PRO A 7 3.059 8.873 14.220 1.00 0.00 C ATOM 84 O PRO A 7 3.964 8.387 13.545 1.00 0.00 O ATOM 85 CB PRO A 7 4.130 10.863 15.386 1.00 0.00 C ATOM 86 CG PRO A 7 5.593 10.481 15.582 1.00 0.00 C ATOM 87 CD PRO A 7 5.553 9.302 16.551 1.00 0.00 C ATOM 0 HA PRO A 7 2.428 9.722 16.060 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.957 11.291 14.398 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.809 11.606 16.116 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.061 10.203 14.638 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.169 11.311 15.991 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.365 8.602 16.353 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.664 9.636 17.583 1.00 0.00 H new ATOM 95 N CYS A 8 1.775 8.806 13.859 1.00 0.00 N ATOM 96 CA CYS A 8 1.235 7.970 12.795 1.00 0.00 C ATOM 97 C CYS A 8 0.411 8.757 11.794 1.00 0.00 C ATOM 98 O CYS A 8 0.166 9.953 11.934 1.00 0.00 O ATOM 99 CB CYS A 8 0.324 6.925 13.450 1.00 0.00 C ATOM 100 SG CYS A 8 -1.362 7.566 13.664 1.00 0.00 S ATOM 0 H CYS A 8 1.055 9.359 14.324 1.00 0.00 H new ATOM 0 HA CYS A 8 2.069 7.523 12.254 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.299 6.025 12.836 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.733 6.638 14.419 1.00 0.00 H new ATOM 105 N ARG A 9 -0.027 8.018 10.778 1.00 0.00 N ATOM 106 CA ARG A 9 -0.675 8.491 9.595 1.00 0.00 C ATOM 107 C ARG A 9 -1.837 7.505 9.373 1.00 0.00 C ATOM 108 O ARG A 9 -1.647 6.505 8.689 1.00 0.00 O ATOM 109 CB ARG A 9 0.403 8.414 8.506 1.00 0.00 C ATOM 110 CG ARG A 9 1.829 8.796 8.946 1.00 0.00 C ATOM 111 CD ARG A 9 2.737 8.815 7.699 1.00 0.00 C ATOM 112 NE ARG A 9 2.664 7.540 6.949 1.00 0.00 N ATOM 113 CZ ARG A 9 3.150 6.366 7.386 1.00 0.00 C ATOM 114 NH1 ARG A 9 4.081 6.352 8.332 1.00 0.00 N ATOM 115 NH2 ARG A 9 2.679 5.216 6.893 1.00 0.00 N ATOM 0 H ARG A 9 0.077 7.003 10.777 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.074 9.505 9.621 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.424 7.397 8.114 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.110 9.067 7.684 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.828 9.773 9.429 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.204 8.080 9.677 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.443 9.638 7.047 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.767 9.001 8.002 1.00 0.00 H new ATOM 0 HE ARG A 9 2.212 7.554 6.035 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.424 7.229 8.723 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.454 5.464 8.668 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.948 5.227 6.182 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.051 4.327 7.228 1.00 0.00 H new ATOM 129 N LYS A 10 -2.993 7.708 10.026 1.00 0.00 N ATOM 130 CA LYS A 10 -3.887 6.590 10.420 1.00 0.00 C ATOM 131 C LYS A 10 -4.167 5.583 9.304 1.00 0.00 C ATOM 132 O LYS A 10 -3.592 4.495 9.244 1.00 0.00 O ATOM 133 CB LYS A 10 -5.147 7.102 11.155 1.00 0.00 C ATOM 134 CG LYS A 10 -4.869 8.005 12.371 1.00 0.00 C ATOM 135 CD LYS A 10 -4.990 9.525 12.137 1.00 0.00 C ATOM 136 CE LYS A 10 -6.421 10.083 12.219 1.00 0.00 C ATOM 137 NZ LYS A 10 -7.326 9.552 11.185 1.00 0.00 N ATOM 0 H LYS A 10 -3.336 8.630 10.295 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.333 5.995 11.147 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.764 7.653 10.446 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.731 6.243 11.485 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.558 7.726 13.169 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.862 7.794 12.731 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.372 10.041 12.872 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.580 9.760 11.155 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.834 9.856 13.202 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.383 11.169 12.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.228 10.068 11.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.890 9.670 10.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.499 8.542 11.361 1.00 0.00 H new ATOM 151 N THR A 11 -5.032 5.978 8.397 1.00 0.00 N ATOM 152 CA THR A 11 -5.351 5.227 7.194 1.00 0.00 C ATOM 153 C THR A 11 -4.129 4.984 6.290 1.00 0.00 C ATOM 154 O THR A 11 -4.157 4.042 5.504 1.00 0.00 O ATOM 155 CB THR A 11 -6.451 5.994 6.447 1.00 0.00 C ATOM 156 OG1 THR A 11 -6.175 7.384 6.478 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.805 5.780 7.129 1.00 0.00 C ATOM 0 H THR A 11 -5.549 6.854 8.474 1.00 0.00 H new ATOM 0 HA THR A 11 -5.695 4.233 7.479 1.00 0.00 H new ATOM 0 HB THR A 11 -6.480 5.627 5.421 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.206 7.526 6.439 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.576 6.330 6.589 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.049 4.718 7.128 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.756 6.140 8.157 1.00 0.00 H new ATOM 165 N MET A 12 -3.052 5.779 6.383 1.00 0.00 N ATOM 166 CA MET A 12 -1.908 5.680 5.471 1.00 0.00 C ATOM 167 C MET A 12 -0.881 4.629 5.933 1.00 0.00 C ATOM 168 O MET A 12 0.317 4.837 5.741 1.00 0.00 O ATOM 169 CB MET A 12 -1.209 7.065 5.245 1.00 0.00 C ATOM 170 CG MET A 12 -2.124 8.294 4.977 1.00 0.00 C ATOM 171 SD MET A 12 -3.086 8.912 6.383 1.00 0.00 S ATOM 172 CE MET A 12 -3.904 10.323 5.609 1.00 0.00 C ATOM 0 H MET A 12 -2.952 6.506 7.091 1.00 0.00 H new ATOM 0 HA MET A 12 -2.316 5.350 4.516 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.601 7.283 6.123 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.526 6.964 4.402 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.501 9.108 4.606 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.818 8.034 4.177 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.540 10.821 6.341 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.153 11.024 5.244 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.513 9.977 4.774 1.00 0.00 H new ATOM 182 N TYR A 13 -1.329 3.490 6.481 1.00 0.00 N ATOM 183 CA TYR A 13 -0.516 2.275 6.662 1.00 0.00 C ATOM 184 C TYR A 13 0.742 2.552 7.515 1.00 0.00 C ATOM 185 O TYR A 13 1.861 2.570 7.000 1.00 0.00 O ATOM 186 CB TYR A 13 -0.229 1.608 5.315 1.00 0.00 C ATOM 187 CG TYR A 13 -1.220 0.521 4.916 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.553 0.913 4.774 1.00 0.00 C ATOM 189 CD2 TYR A 13 -0.893 -0.850 4.830 1.00 0.00 C ATOM 190 CE1 TYR A 13 -3.571 -0.027 4.566 1.00 0.00 C ATOM 191 CE2 TYR A 13 -1.903 -1.796 4.571 1.00 0.00 C ATOM 192 CZ TYR A 13 -3.242 -1.385 4.441 1.00 0.00 C ATOM 193 OH TYR A 13 -4.226 -2.303 4.221 1.00 0.00 O ATOM 0 H TYR A 13 -2.286 3.384 6.818 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.090 1.549 7.238 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.221 2.375 4.540 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.771 1.175 5.346 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.804 1.962 4.826 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.129 -1.172 4.963 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.601 0.291 4.502 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.649 -2.841 4.472 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.831 -3.197 4.158 1.00 0.00 H new ATOM 203 N ASP A 14 0.577 2.786 8.826 1.00 0.00 N ATOM 204 CA ASP A 14 1.738 3.019 9.703 1.00 0.00 C ATOM 205 C ASP A 14 2.293 1.789 10.439 1.00 0.00 C ATOM 206 O ASP A 14 3.496 1.521 10.392 1.00 0.00 O ATOM 207 CB ASP A 14 1.530 4.253 10.585 1.00 0.00 C ATOM 208 CG ASP A 14 2.841 4.758 11.182 1.00 0.00 C ATOM 209 OD1 ASP A 14 3.838 4.871 10.433 1.00 0.00 O ATOM 210 OD2 ASP A 14 2.860 5.140 12.370 1.00 0.00 O ATOM 0 H ASP A 14 -0.328 2.819 9.296 1.00 0.00 H new ATOM 0 HA ASP A 14 2.564 3.243 9.028 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.071 5.047 9.995 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.835 4.011 11.389 1.00 0.00 H new ATOM 215 N CYS A 15 1.450 1.053 11.159 1.00 0.00 N ATOM 216 CA CYS A 15 1.902 0.260 12.304 1.00 0.00 C ATOM 217 C CYS A 15 2.212 -1.161 11.899 1.00 0.00 C ATOM 218 O CYS A 15 1.607 -1.697 10.974 1.00 0.00 O ATOM 219 CB CYS A 15 0.870 0.187 13.447 1.00 0.00 C ATOM 220 SG CYS A 15 0.044 1.752 13.798 1.00 0.00 S ATOM 0 H CYS A 15 0.450 0.988 10.971 1.00 0.00 H new ATOM 0 HA CYS A 15 2.794 0.776 12.660 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.117 -0.560 13.195 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.370 -0.158 14.352 1.00 0.00 H new ATOM 225 N CYS A 16 3.143 -1.772 12.625 1.00 0.00 N ATOM 226 CA CYS A 16 3.653 -3.060 12.152 1.00 0.00 C ATOM 227 C CYS A 16 2.697 -4.168 12.633 1.00 0.00 C ATOM 228 O CYS A 16 2.553 -5.199 11.984 1.00 0.00 O ATOM 229 CB CYS A 16 5.045 -3.264 12.761 1.00 0.00 C ATOM 230 SG CYS A 16 6.248 -4.146 11.752 1.00 0.00 S ATOM 0 H CYS A 16 3.544 -1.424 13.496 1.00 0.00 H new ATOM 0 HA CYS A 16 3.717 -3.089 11.064 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.457 -2.284 13.003 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.929 -3.803 13.701 1.00 0.00 H new ATOM 235 N SER A 17 2.063 -3.947 13.791 1.00 0.00 N ATOM 236 CA SER A 17 1.104 -4.793 14.468 1.00 0.00 C ATOM 237 C SER A 17 -0.234 -4.071 14.550 1.00 0.00 C ATOM 238 O SER A 17 -0.991 -3.983 13.588 1.00 0.00 O ATOM 239 CB SER A 17 1.704 -5.226 15.815 1.00 0.00 C ATOM 240 OG SER A 17 2.088 -4.088 16.569 1.00 0.00 O ATOM 0 H SER A 17 2.232 -3.089 14.317 1.00 0.00 H new ATOM 0 HA SER A 17 0.898 -5.713 13.921 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.975 -5.813 16.374 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.568 -5.868 15.647 1.00 0.00 H new ATOM 0 HG SER A 17 2.467 -4.376 17.426 1.00 0.00 H new ATOM 246 N GLY A 18 -0.502 -3.567 15.739 1.00 0.00 N ATOM 247 CA GLY A 18 -1.735 -2.891 16.094 1.00 0.00 C ATOM 248 C GLY A 18 -1.740 -1.496 15.463 1.00 0.00 C ATOM 249 O GLY A 18 -0.768 -0.762 15.598 1.00 0.00 O ATOM 0 H GLY A 18 0.159 -3.619 16.514 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.593 -3.465 15.744 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.823 -2.814 17.178 1.00 0.00 H new ATOM 253 N SER A 19 -2.819 -1.134 14.784 1.00 0.00 N ATOM 254 CA SER A 19 -2.930 -0.049 13.813 1.00 0.00 C ATOM 255 C SER A 19 -3.348 1.256 14.506 1.00 0.00 C ATOM 256 O SER A 19 -3.841 1.242 15.634 1.00 0.00 O ATOM 257 CB SER A 19 -3.969 -0.539 12.780 1.00 0.00 C ATOM 258 OG SER A 19 -4.908 -1.401 13.406 1.00 0.00 O ATOM 0 H SER A 19 -3.705 -1.625 14.904 1.00 0.00 H new ATOM 0 HA SER A 19 -1.983 0.180 13.325 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.484 0.314 12.338 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.466 -1.064 11.968 1.00 0.00 H new ATOM 0 HG SER A 19 -5.299 -0.950 14.183 1.00 0.00 H new ATOM 264 N CYS A 20 -3.109 2.413 13.869 1.00 0.00 N ATOM 265 CA CYS A 20 -3.445 3.698 14.466 1.00 0.00 C ATOM 266 C CYS A 20 -4.958 3.904 14.526 1.00 0.00 C ATOM 267 O CYS A 20 -5.559 4.466 13.614 1.00 0.00 O ATOM 268 CB CYS A 20 -2.750 4.848 13.736 1.00 0.00 C ATOM 269 SG CYS A 20 -2.402 6.221 14.838 1.00 0.00 S ATOM 0 H CYS A 20 -2.685 2.476 12.943 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.076 3.693 15.492 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.819 4.490 13.296 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.380 5.191 12.915 1.00 0.00 H new ATOM 274 N GLY A 21 -5.561 3.449 15.620 1.00 0.00 N ATOM 275 CA GLY A 21 -6.994 3.613 15.911 1.00 0.00 C ATOM 276 C GLY A 21 -7.401 5.095 16.090 1.00 0.00 C ATOM 277 O GLY A 21 -7.865 5.446 17.173 1.00 0.00 O ATOM 0 H GLY A 21 -5.061 2.943 16.351 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.577 3.176 15.101 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.242 3.060 16.817 1.00 0.00 H new ATOM 281 N ARG A 22 -7.233 5.987 15.095 1.00 0.00 N ATOM 282 CA ARG A 22 -7.800 7.334 15.050 1.00 0.00 C ATOM 283 C ARG A 22 -7.125 8.347 15.985 1.00 0.00 C ATOM 284 O ARG A 22 -6.979 9.508 15.614 1.00 0.00 O ATOM 285 CB ARG A 22 -9.331 7.299 15.144 1.00 0.00 C ATOM 286 CG ARG A 22 -9.941 8.690 14.904 1.00 0.00 C ATOM 287 CD ARG A 22 -11.283 8.594 14.167 1.00 0.00 C ATOM 288 NE ARG A 22 -11.066 8.315 12.735 1.00 0.00 N ATOM 289 CZ ARG A 22 -10.965 9.216 11.744 1.00 0.00 C ATOM 290 NH1 ARG A 22 -11.128 10.521 11.980 1.00 0.00 N ATOM 291 NH2 ARG A 22 -10.653 8.814 10.510 1.00 0.00 N ATOM 0 H ARG A 22 -6.674 5.772 14.269 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.561 7.733 14.064 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.726 6.596 14.411 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.628 6.935 16.127 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.084 9.196 15.859 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.248 9.297 14.322 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.892 7.806 14.609 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.836 9.526 14.282 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.984 7.334 12.469 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.333 10.847 12.925 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.048 11.191 11.215 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.492 7.825 10.321 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.576 9.496 9.756 1.00 0.00 H new ATOM 305 N ARG A 23 -6.665 7.930 17.166 1.00 0.00 N ATOM 306 CA ARG A 23 -6.066 8.817 18.159 1.00 0.00 C ATOM 307 C ARG A 23 -4.814 9.560 17.665 1.00 0.00 C ATOM 308 O ARG A 23 -4.410 10.548 18.273 1.00 0.00 O ATOM 309 CB ARG A 23 -5.742 8.019 19.425 1.00 0.00 C ATOM 310 CG ARG A 23 -4.800 6.837 19.144 1.00 0.00 C ATOM 311 CD ARG A 23 -3.924 6.595 20.372 1.00 0.00 C ATOM 312 NE ARG A 23 -2.925 5.545 20.133 1.00 0.00 N ATOM 313 CZ ARG A 23 -2.497 4.668 21.053 1.00 0.00 C ATOM 314 NH1 ARG A 23 -2.864 4.790 22.330 1.00 0.00 N ATOM 315 NH2 ARG A 23 -1.728 3.643 20.675 1.00 0.00 N ATOM 0 H ARG A 23 -6.699 6.954 17.461 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.804 9.591 18.368 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.283 8.680 20.161 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.668 7.647 19.864 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.378 5.942 18.912 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.178 7.050 18.274 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.419 7.521 20.646 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.553 6.313 21.217 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.527 5.478 19.196 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.475 5.555 22.614 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.533 4.118 23.022 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.471 3.533 19.694 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.398 2.971 21.367 1.00 0.00 H new ATOM 329 N GLY A 24 -4.172 9.084 16.594 1.00 0.00 N ATOM 330 CA GLY A 24 -3.035 9.784 16.004 1.00 0.00 C ATOM 331 C GLY A 24 -1.695 9.467 16.673 1.00 0.00 C ATOM 332 O GLY A 24 -0.721 10.175 16.426 1.00 0.00 O ATOM 0 H GLY A 24 -4.423 8.216 16.120 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.972 9.527 14.947 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.213 10.858 16.061 1.00 0.00 H new ATOM 336 N LYS A 25 -1.612 8.390 17.467 1.00 0.00 N ATOM 337 CA LYS A 25 -0.335 7.789 17.845 1.00 0.00 C ATOM 338 C LYS A 25 -0.538 6.277 17.614 1.00 0.00 C ATOM 339 O LYS A 25 -1.668 5.794 17.735 1.00 0.00 O ATOM 340 CB LYS A 25 0.102 8.137 19.279 1.00 0.00 C ATOM 341 CG LYS A 25 -0.404 9.492 19.775 1.00 0.00 C ATOM 342 CD LYS A 25 0.393 9.941 21.011 1.00 0.00 C ATOM 343 CE LYS A 25 -0.464 9.971 22.286 1.00 0.00 C ATOM 344 NZ LYS A 25 -0.821 8.615 22.754 1.00 0.00 N ATOM 0 H LYS A 25 -2.425 7.917 17.861 1.00 0.00 H new ATOM 0 HA LYS A 25 0.489 8.180 17.248 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.254 7.359 19.955 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.191 8.128 19.328 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.309 10.235 18.983 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.463 9.424 20.022 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.236 9.267 21.160 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.806 10.934 20.832 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.079 10.494 23.074 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.375 10.539 22.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.399 8.686 23.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.362 8.124 22.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.046 8.080 22.962 1.00 0.00 H new ATOM 358 N CYS A 26 0.531 5.558 17.265 1.00 0.00 N ATOM 359 CA CYS A 26 0.381 4.357 16.383 1.00 0.00 C ATOM 360 C CYS A 26 -0.364 3.348 17.298 1.00 0.00 C ATOM 361 O CYS A 26 -0.134 3.316 18.510 1.00 0.00 O ATOM 362 CB CYS A 26 1.688 3.628 15.887 1.00 0.00 C ATOM 363 SG CYS A 26 1.694 2.913 14.219 1.00 0.00 S ATOM 0 H CYS A 26 1.487 5.761 17.558 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.098 4.688 15.462 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.510 4.342 15.946 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.910 2.828 16.593 1.00 0.00 H new HETATM 368 N NH2 A 27 -1.211 2.476 16.762 1.00 0.00 N TER 371 NH2 A 27