USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 183 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 CYS N :NH3+ -114:sc= 0.16 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 169:sc= 2.21 (180deg=1.56) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.394) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.04 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= 0.222 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= 1.11 (180deg=0.562) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.009 0.227 8.419 1.00 0.00 N ATOM 2 CA CYS A 1 6.028 0.204 9.516 1.00 0.00 C ATOM 3 C CYS A 1 6.652 0.770 10.779 1.00 0.00 C ATOM 4 O CYS A 1 7.867 0.948 10.832 1.00 0.00 O ATOM 5 CB CYS A 1 5.485 -1.188 9.819 1.00 0.00 C ATOM 6 SG CYS A 1 6.683 -2.288 10.649 1.00 0.00 S ATOM 0 H1 CYS A 1 6.693 0.892 7.685 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.933 0.531 8.786 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.095 -0.725 8.010 1.00 0.00 H new ATOM 0 HA CYS A 1 5.188 0.815 9.184 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.599 -1.093 10.447 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.166 -1.653 8.886 1.00 0.00 H new ATOM 13 N LYS A 2 5.809 1.054 11.766 1.00 0.00 N ATOM 14 CA LYS A 2 6.192 1.796 12.964 1.00 0.00 C ATOM 15 C LYS A 2 6.276 0.788 14.103 1.00 0.00 C ATOM 16 O LYS A 2 6.010 -0.403 13.937 1.00 0.00 O ATOM 17 CB LYS A 2 5.055 2.770 13.347 1.00 0.00 C ATOM 18 CG LYS A 2 5.479 4.087 13.996 1.00 0.00 C ATOM 19 CD LYS A 2 6.287 4.852 12.935 1.00 0.00 C ATOM 20 CE LYS A 2 5.975 6.348 12.954 1.00 0.00 C ATOM 21 NZ LYS A 2 4.601 6.608 12.492 1.00 0.00 N ATOM 0 H LYS A 2 4.829 0.772 11.757 1.00 0.00 H new ATOM 0 HA LYS A 2 7.126 2.330 12.790 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.485 3.000 12.447 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.379 2.255 14.029 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.609 4.663 14.311 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.081 3.905 14.886 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.352 4.701 13.110 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.066 4.447 11.948 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.102 6.736 13.964 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.683 6.879 12.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.350 7.598 12.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.539 6.431 11.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.942 5.978 12.992 1.00 0.00 H new ATOM 35 N GLY A 3 6.516 1.331 15.290 1.00 0.00 N ATOM 36 CA GLY A 3 5.997 0.711 16.512 1.00 0.00 C ATOM 37 C GLY A 3 5.378 1.757 17.451 1.00 0.00 C ATOM 38 O GLY A 3 5.083 2.870 17.018 1.00 0.00 O ATOM 0 H GLY A 3 7.056 2.184 15.437 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.247 -0.036 16.253 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.803 0.189 17.027 1.00 0.00 H new ATOM 42 N LYS A 4 5.091 1.362 18.696 1.00 0.00 N ATOM 43 CA LYS A 4 3.981 1.940 19.476 1.00 0.00 C ATOM 44 C LYS A 4 4.070 3.434 19.781 1.00 0.00 C ATOM 45 O LYS A 4 5.143 3.984 20.008 1.00 0.00 O ATOM 46 CB LYS A 4 3.689 1.122 20.775 1.00 0.00 C ATOM 47 CG LYS A 4 2.612 1.692 21.726 1.00 0.00 C ATOM 48 CD LYS A 4 3.200 2.616 22.817 1.00 0.00 C ATOM 49 CE LYS A 4 2.154 3.100 23.836 1.00 0.00 C ATOM 50 NZ LYS A 4 1.253 4.128 23.281 1.00 0.00 N ATOM 0 H LYS A 4 5.614 0.640 19.192 1.00 0.00 H new ATOM 0 HA LYS A 4 3.134 1.855 18.795 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.387 0.116 20.483 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.620 1.026 21.334 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.878 2.248 21.143 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.082 0.867 22.203 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.992 2.085 23.345 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.660 3.482 22.340 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.563 2.250 24.176 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.664 3.503 24.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.417 4.224 23.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.753 5.039 23.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.953 3.847 22.326 1.00 0.00 H new ATOM 64 N GLY A 5 2.883 4.059 19.786 1.00 0.00 N ATOM 65 CA GLY A 5 2.534 5.414 20.181 1.00 0.00 C ATOM 66 C GLY A 5 3.415 6.520 19.614 1.00 0.00 C ATOM 67 O GLY A 5 3.322 7.666 20.058 1.00 0.00 O ATOM 0 H GLY A 5 2.051 3.557 19.474 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.504 5.606 19.880 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.564 5.474 21.269 1.00 0.00 H new ATOM 71 N ALA A 6 4.199 6.204 18.588 1.00 0.00 N ATOM 72 CA ALA A 6 4.828 7.189 17.735 1.00 0.00 C ATOM 73 C ALA A 6 3.739 7.895 16.911 1.00 0.00 C ATOM 74 O ALA A 6 2.691 7.293 16.667 1.00 0.00 O ATOM 75 CB ALA A 6 5.791 6.406 16.853 1.00 0.00 C ATOM 0 H ALA A 6 4.414 5.242 18.328 1.00 0.00 H new ATOM 0 HA ALA A 6 5.364 7.961 18.287 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.305 7.091 16.178 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.523 5.895 17.478 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.235 5.671 16.270 1.00 0.00 H new ATOM 81 N PRO A 7 3.935 9.151 16.479 1.00 0.00 N ATOM 82 CA PRO A 7 2.943 9.846 15.677 1.00 0.00 C ATOM 83 C PRO A 7 2.817 9.148 14.319 1.00 0.00 C ATOM 84 O PRO A 7 3.816 8.814 13.683 1.00 0.00 O ATOM 85 CB PRO A 7 3.421 11.291 15.551 1.00 0.00 C ATOM 86 CG PRO A 7 4.940 11.181 15.748 1.00 0.00 C ATOM 87 CD PRO A 7 5.110 9.980 16.687 1.00 0.00 C ATOM 0 HA PRO A 7 1.951 9.833 16.129 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.171 11.713 14.578 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.963 11.933 16.304 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.454 11.022 14.800 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.352 12.090 16.185 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.023 9.430 16.458 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.183 10.302 17.726 1.00 0.00 H new ATOM 95 N CYS A 8 1.581 8.873 13.909 1.00 0.00 N ATOM 96 CA CYS A 8 1.185 7.921 12.900 1.00 0.00 C ATOM 97 C CYS A 8 0.372 8.592 11.800 1.00 0.00 C ATOM 98 O CYS A 8 0.121 9.794 11.817 1.00 0.00 O ATOM 99 CB CYS A 8 0.306 6.898 13.617 1.00 0.00 C ATOM 100 SG CYS A 8 -1.365 7.550 13.860 1.00 0.00 S ATOM 0 H CYS A 8 0.776 9.353 14.311 1.00 0.00 H new ATOM 0 HA CYS A 8 2.060 7.470 12.432 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.262 5.978 13.035 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.747 6.644 14.581 1.00 0.00 H new ATOM 105 N ARG A 9 -0.037 7.768 10.842 1.00 0.00 N ATOM 106 CA ARG A 9 -0.605 8.141 9.575 1.00 0.00 C ATOM 107 C ARG A 9 -1.718 7.103 9.378 1.00 0.00 C ATOM 108 O ARG A 9 -1.525 6.136 8.648 1.00 0.00 O ATOM 109 CB ARG A 9 0.522 8.062 8.521 1.00 0.00 C ATOM 110 CG ARG A 9 1.952 7.934 9.098 1.00 0.00 C ATOM 111 CD ARG A 9 2.932 7.493 7.996 1.00 0.00 C ATOM 112 NE ARG A 9 2.623 6.144 7.451 1.00 0.00 N ATOM 113 CZ ARG A 9 3.464 5.092 7.411 1.00 0.00 C ATOM 114 NH1 ARG A 9 4.546 5.065 8.183 1.00 0.00 N ATOM 115 NH2 ARG A 9 3.206 4.055 6.616 1.00 0.00 N ATOM 0 H ARG A 9 0.029 6.756 10.949 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.013 9.149 9.503 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.331 7.208 7.871 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.477 8.954 7.896 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.270 8.889 9.517 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.960 7.210 9.913 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.910 8.221 7.185 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.946 7.494 8.397 1.00 0.00 H new ATOM 0 HE ARG A 9 1.687 6.002 7.072 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.744 5.844 8.811 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.178 4.265 8.147 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.369 4.055 6.034 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.846 3.261 6.589 1.00 0.00 H new ATOM 129 N LYS A 10 -2.825 7.233 10.127 1.00 0.00 N ATOM 130 CA LYS A 10 -3.746 6.100 10.392 1.00 0.00 C ATOM 131 C LYS A 10 -4.040 5.257 9.150 1.00 0.00 C ATOM 132 O LYS A 10 -3.649 4.096 9.025 1.00 0.00 O ATOM 133 CB LYS A 10 -5.036 6.593 11.084 1.00 0.00 C ATOM 134 CG LYS A 10 -4.855 7.498 12.329 1.00 0.00 C ATOM 135 CD LYS A 10 -5.385 8.897 11.984 1.00 0.00 C ATOM 136 CE LYS A 10 -5.163 9.995 13.036 1.00 0.00 C ATOM 137 NZ LYS A 10 -5.873 11.234 12.652 1.00 0.00 N ATOM 0 H LYS A 10 -3.110 8.110 10.563 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.231 5.428 11.078 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.629 7.139 10.350 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.619 5.720 11.379 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.396 7.086 13.181 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.804 7.549 12.613 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.918 9.218 11.053 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.455 8.819 11.794 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.518 9.652 14.008 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.097 10.197 13.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.712 11.965 13.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.515 11.569 11.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.892 11.041 12.577 1.00 0.00 H new ATOM 151 N THR A 11 -4.710 5.900 8.220 1.00 0.00 N ATOM 152 CA THR A 11 -5.081 5.384 6.915 1.00 0.00 C ATOM 153 C THR A 11 -3.878 4.968 6.052 1.00 0.00 C ATOM 154 O THR A 11 -4.036 4.059 5.240 1.00 0.00 O ATOM 155 CB THR A 11 -5.925 6.454 6.210 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.304 7.715 6.383 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.328 6.522 6.820 1.00 0.00 C ATOM 0 H THR A 11 -5.032 6.858 8.361 1.00 0.00 H new ATOM 0 HA THR A 11 -5.653 4.467 7.058 1.00 0.00 H new ATOM 0 HB THR A 11 -6.003 6.198 5.153 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.835 8.406 5.934 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.911 7.287 6.307 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.820 5.556 6.710 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.253 6.772 7.878 1.00 0.00 H new ATOM 165 N MET A 12 -2.690 5.575 6.206 1.00 0.00 N ATOM 166 CA MET A 12 -1.517 5.220 5.394 1.00 0.00 C ATOM 167 C MET A 12 -0.640 4.181 6.126 1.00 0.00 C ATOM 168 O MET A 12 0.586 4.318 6.143 1.00 0.00 O ATOM 169 CB MET A 12 -0.711 6.477 4.910 1.00 0.00 C ATOM 170 CG MET A 12 -1.352 7.364 3.817 1.00 0.00 C ATOM 171 SD MET A 12 -0.464 8.918 3.539 1.00 0.00 S ATOM 172 CE MET A 12 -1.554 9.692 2.323 1.00 0.00 C ATOM 0 H MET A 12 -2.517 6.315 6.887 1.00 0.00 H new ATOM 0 HA MET A 12 -1.878 4.749 4.479 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.515 7.105 5.779 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.255 6.134 4.540 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.391 6.804 2.882 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.381 7.588 4.098 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.152 10.665 2.041 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.622 9.057 1.439 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.547 9.821 2.754 1.00 0.00 H new ATOM 182 N TYR A 13 -1.254 3.107 6.660 1.00 0.00 N ATOM 183 CA TYR A 13 -0.593 1.821 6.936 1.00 0.00 C ATOM 184 C TYR A 13 0.630 2.022 7.847 1.00 0.00 C ATOM 185 O TYR A 13 1.753 1.661 7.500 1.00 0.00 O ATOM 186 CB TYR A 13 -0.313 1.060 5.636 1.00 0.00 C ATOM 187 CG TYR A 13 -1.402 0.084 5.208 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.664 0.623 4.954 1.00 0.00 C ATOM 189 CD2 TYR A 13 -1.221 -1.315 5.124 1.00 0.00 C ATOM 190 CE1 TYR A 13 -3.758 -0.193 4.631 1.00 0.00 C ATOM 191 CE2 TYR A 13 -2.304 -2.138 4.760 1.00 0.00 C ATOM 192 CZ TYR A 13 -3.570 -1.580 4.514 1.00 0.00 C ATOM 193 OH TYR A 13 -4.612 -2.390 4.173 1.00 0.00 O ATOM 0 H TYR A 13 -2.241 3.111 6.915 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.266 1.175 7.500 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.161 1.784 4.835 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.621 0.510 5.750 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.801 1.693 5.007 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.256 -1.751 5.338 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.735 0.241 4.474 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.161 -3.205 4.669 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.305 -3.320 4.136 1.00 0.00 H new ATOM 203 N ASP A 14 0.419 2.638 9.015 1.00 0.00 N ATOM 204 CA ASP A 14 1.551 3.020 9.868 1.00 0.00 C ATOM 205 C ASP A 14 2.070 1.898 10.769 1.00 0.00 C ATOM 206 O ASP A 14 3.271 1.629 10.790 1.00 0.00 O ATOM 207 CB ASP A 14 1.295 4.361 10.553 1.00 0.00 C ATOM 208 CG ASP A 14 2.550 4.895 11.245 1.00 0.00 C ATOM 209 OD1 ASP A 14 3.492 5.332 10.543 1.00 0.00 O ATOM 210 OD2 ASP A 14 2.571 4.997 12.487 1.00 0.00 O ATOM 0 H ASP A 14 -0.501 2.878 9.385 1.00 0.00 H new ATOM 0 HA ASP A 14 2.408 3.186 9.215 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.951 5.086 9.815 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.496 4.248 11.286 1.00 0.00 H new ATOM 215 N CYS A 15 1.193 1.228 11.515 1.00 0.00 N ATOM 216 CA CYS A 15 1.638 0.314 12.570 1.00 0.00 C ATOM 217 C CYS A 15 1.861 -1.070 12.003 1.00 0.00 C ATOM 218 O CYS A 15 1.220 -1.462 11.032 1.00 0.00 O ATOM 219 CB CYS A 15 0.673 0.175 13.763 1.00 0.00 C ATOM 220 SG CYS A 15 -0.052 1.709 14.367 1.00 0.00 S ATOM 0 H CYS A 15 0.181 1.298 11.412 1.00 0.00 H new ATOM 0 HA CYS A 15 2.557 0.762 12.947 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.135 -0.498 13.476 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.208 -0.301 14.585 1.00 0.00 H new ATOM 225 N CYS A 16 2.782 -1.803 12.624 1.00 0.00 N ATOM 226 CA CYS A 16 3.276 -2.988 11.926 1.00 0.00 C ATOM 227 C CYS A 16 2.281 -4.144 12.172 1.00 0.00 C ATOM 228 O CYS A 16 2.181 -5.068 11.371 1.00 0.00 O ATOM 229 CB CYS A 16 4.621 -3.380 12.533 1.00 0.00 C ATOM 230 SG CYS A 16 5.714 -4.055 11.272 1.00 0.00 S ATOM 0 H CYS A 16 3.180 -1.618 13.545 1.00 0.00 H new ATOM 0 HA CYS A 16 3.380 -2.788 10.860 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.085 -2.509 12.995 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.469 -4.116 13.322 1.00 0.00 H new ATOM 235 N SER A 17 1.608 -4.108 13.330 1.00 0.00 N ATOM 236 CA SER A 17 0.794 -5.151 13.943 1.00 0.00 C ATOM 237 C SER A 17 -0.695 -4.818 13.911 1.00 0.00 C ATOM 238 O SER A 17 -1.420 -5.146 12.976 1.00 0.00 O ATOM 239 CB SER A 17 1.349 -5.403 15.352 1.00 0.00 C ATOM 240 OG SER A 17 1.464 -4.169 16.045 1.00 0.00 O ATOM 0 H SER A 17 1.625 -3.269 13.909 1.00 0.00 H new ATOM 0 HA SER A 17 0.861 -6.076 13.370 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.691 -6.079 15.898 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.323 -5.889 15.289 1.00 0.00 H new ATOM 0 HG SER A 17 1.817 -4.331 16.945 1.00 0.00 H new ATOM 246 N GLY A 18 -1.111 -4.178 14.991 1.00 0.00 N ATOM 247 CA GLY A 18 -2.373 -3.464 15.142 1.00 0.00 C ATOM 248 C GLY A 18 -2.359 -2.237 14.230 1.00 0.00 C ATOM 249 O GLY A 18 -1.678 -2.239 13.206 1.00 0.00 O ATOM 0 H GLY A 18 -0.544 -4.139 15.838 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.208 -4.116 14.885 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.513 -3.161 16.180 1.00 0.00 H new ATOM 253 N SER A 19 -3.079 -1.166 14.571 1.00 0.00 N ATOM 254 CA SER A 19 -3.102 -0.013 13.669 1.00 0.00 C ATOM 255 C SER A 19 -3.497 1.261 14.407 1.00 0.00 C ATOM 256 O SER A 19 -4.104 1.204 15.476 1.00 0.00 O ATOM 257 CB SER A 19 -4.047 -0.354 12.494 1.00 0.00 C ATOM 258 OG SER A 19 -5.144 -1.128 12.949 1.00 0.00 O ATOM 0 H SER A 19 -3.630 -1.072 15.424 1.00 0.00 H new ATOM 0 HA SER A 19 -2.107 0.188 13.273 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.409 0.565 12.032 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.500 -0.903 11.727 1.00 0.00 H new ATOM 0 HG SER A 19 -5.734 -1.334 12.194 1.00 0.00 H new ATOM 264 N CYS A 20 -3.093 2.426 13.879 1.00 0.00 N ATOM 265 CA CYS A 20 -3.423 3.689 14.496 1.00 0.00 C ATOM 266 C CYS A 20 -4.920 3.932 14.429 1.00 0.00 C ATOM 267 O CYS A 20 -5.453 4.381 13.418 1.00 0.00 O ATOM 268 CB CYS A 20 -2.658 4.837 13.850 1.00 0.00 C ATOM 269 SG CYS A 20 -2.345 6.160 15.021 1.00 0.00 S ATOM 0 H CYS A 20 -2.538 2.504 13.027 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.124 3.643 15.543 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.712 4.468 13.455 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.227 5.225 13.005 1.00 0.00 H new ATOM 274 N GLY A 21 -5.599 3.650 15.532 1.00 0.00 N ATOM 275 CA GLY A 21 -6.950 4.192 15.719 1.00 0.00 C ATOM 276 C GLY A 21 -6.872 5.747 15.744 1.00 0.00 C ATOM 277 O GLY A 21 -5.760 6.283 15.763 1.00 0.00 O ATOM 0 H GLY A 21 -5.255 3.067 16.295 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.604 3.861 14.912 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.379 3.821 16.650 1.00 0.00 H new ATOM 281 N ARG A 22 -7.972 6.534 15.789 1.00 0.00 N ATOM 282 CA ARG A 22 -7.835 7.979 15.576 1.00 0.00 C ATOM 283 C ARG A 22 -7.319 8.739 16.807 1.00 0.00 C ATOM 284 O ARG A 22 -7.443 9.958 16.872 1.00 0.00 O ATOM 285 CB ARG A 22 -9.114 8.613 15.011 1.00 0.00 C ATOM 286 CG ARG A 22 -9.505 8.055 13.635 1.00 0.00 C ATOM 287 CD ARG A 22 -10.521 8.956 12.909 1.00 0.00 C ATOM 288 NE ARG A 22 -9.891 10.111 12.232 1.00 0.00 N ATOM 289 CZ ARG A 22 -9.771 11.369 12.692 1.00 0.00 C ATOM 290 NH1 ARG A 22 -10.111 11.680 13.945 1.00 0.00 N ATOM 291 NH2 ARG A 22 -9.275 12.324 11.904 1.00 0.00 N ATOM 0 H ARG A 22 -8.922 6.205 15.963 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.060 8.080 14.816 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.934 8.448 15.710 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.974 9.691 14.933 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.611 7.950 13.020 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.928 7.058 13.756 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.063 8.362 12.173 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.255 9.320 13.629 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.501 9.932 11.307 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.468 10.958 14.571 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.013 12.640 14.277 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.986 12.100 10.952 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.184 13.278 12.254 1.00 0.00 H new ATOM 305 N ARG A 23 -6.646 8.054 17.733 1.00 0.00 N ATOM 306 CA ARG A 23 -5.794 8.702 18.718 1.00 0.00 C ATOM 307 C ARG A 23 -4.671 9.502 18.038 1.00 0.00 C ATOM 308 O ARG A 23 -4.180 10.471 18.612 1.00 0.00 O ATOM 309 CB ARG A 23 -5.203 7.612 19.621 1.00 0.00 C ATOM 310 CG ARG A 23 -4.237 8.163 20.682 1.00 0.00 C ATOM 311 CD ARG A 23 -3.630 7.030 21.511 1.00 0.00 C ATOM 312 NE ARG A 23 -2.891 6.083 20.661 1.00 0.00 N ATOM 313 CZ ARG A 23 -2.483 4.870 21.056 1.00 0.00 C ATOM 314 NH1 ARG A 23 -2.587 4.501 22.330 1.00 0.00 N ATOM 315 NH2 ARG A 23 -1.975 4.045 20.147 1.00 0.00 N ATOM 0 H ARG A 23 -6.679 7.038 17.817 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.382 9.407 19.306 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.015 7.082 20.119 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.677 6.883 19.004 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.442 8.729 20.196 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.767 8.855 21.337 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.960 7.446 22.264 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.421 6.503 22.044 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.675 6.370 19.706 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.981 5.144 23.017 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.273 3.575 22.620 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.903 4.341 19.174 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.657 3.116 20.423 1.00 0.00 H new ATOM 329 N GLY A 24 -4.224 9.098 16.844 1.00 0.00 N ATOM 330 CA GLY A 24 -3.115 9.783 16.185 1.00 0.00 C ATOM 331 C GLY A 24 -1.770 9.489 16.854 1.00 0.00 C ATOM 332 O GLY A 24 -0.819 10.242 16.654 1.00 0.00 O ATOM 0 H GLY A 24 -4.609 8.310 16.323 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.072 9.478 15.139 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.297 10.858 16.196 1.00 0.00 H new ATOM 336 N LYS A 25 -1.661 8.379 17.600 1.00 0.00 N ATOM 337 CA LYS A 25 -0.374 7.822 18.006 1.00 0.00 C ATOM 338 C LYS A 25 -0.508 6.297 17.850 1.00 0.00 C ATOM 339 O LYS A 25 -1.598 5.761 18.079 1.00 0.00 O ATOM 340 CB LYS A 25 0.098 8.201 19.424 1.00 0.00 C ATOM 341 CG LYS A 25 -0.342 9.544 20.000 1.00 0.00 C ATOM 342 CD LYS A 25 0.830 10.235 20.723 1.00 0.00 C ATOM 343 CE LYS A 25 1.154 9.699 22.130 1.00 0.00 C ATOM 344 NZ LYS A 25 1.680 8.319 22.127 1.00 0.00 N ATOM 0 H LYS A 25 -2.465 7.848 17.935 1.00 0.00 H new ATOM 0 HA LYS A 25 0.403 8.249 17.372 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.239 7.421 20.106 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.188 8.179 19.428 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.711 10.185 19.200 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.168 9.394 20.696 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.722 10.140 20.104 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.608 11.299 20.802 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.884 10.357 22.602 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.252 9.734 22.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.170 8.132 23.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.893 7.648 22.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.347 8.204 21.338 1.00 0.00 H new ATOM 358 N CYS A 26 0.583 5.633 17.459 1.00 0.00 N ATOM 359 CA CYS A 26 0.483 4.383 16.642 1.00 0.00 C ATOM 360 C CYS A 26 -0.171 3.393 17.623 1.00 0.00 C ATOM 361 O CYS A 26 0.325 3.240 18.740 1.00 0.00 O ATOM 362 CB CYS A 26 1.789 3.625 16.183 1.00 0.00 C ATOM 363 SG CYS A 26 1.668 2.843 14.558 1.00 0.00 S ATOM 0 H CYS A 26 1.537 5.919 17.681 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.005 4.683 15.715 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.619 4.331 16.172 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.030 2.862 16.923 1.00 0.00 H new