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+ -104:sc= 0.174 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 169:sc= 0.625 (180deg=-0.758) USER MOD Single : A 4 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0254) USER MOD Single : A 10 LYS NZ :NH3+ 176:sc= 0.909 (180deg=0.85) USER MOD Single : A 11 THR OG1 : rot 118:sc= 1.32 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 -31:sc= 0.653 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.694 -0.003 9.181 1.00 0.00 N ATOM 2 CA CYS A 1 7.334 0.301 9.651 1.00 0.00 C ATOM 3 C CYS A 1 7.433 0.865 11.051 1.00 0.00 C ATOM 4 O CYS A 1 8.462 0.698 11.706 1.00 0.00 O ATOM 5 CB CYS A 1 6.426 -0.919 9.720 1.00 0.00 C ATOM 6 SG CYS A 1 7.022 -2.148 10.914 1.00 0.00 S ATOM 0 H1 CYS A 1 8.999 0.726 8.505 1.00 0.00 H new ATOM 0 H2 CYS A 1 9.346 -0.018 9.991 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.700 -0.932 8.714 1.00 0.00 H new ATOM 0 HA CYS A 1 6.901 0.999 8.935 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.419 -0.606 9.995 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.359 -1.376 8.733 1.00 0.00 H new ATOM 13 N LYS A 2 6.346 1.476 11.500 1.00 0.00 N ATOM 14 CA LYS A 2 6.307 2.190 12.766 1.00 0.00 C ATOM 15 C LYS A 2 5.783 1.228 13.834 1.00 0.00 C ATOM 16 O LYS A 2 5.390 0.103 13.535 1.00 0.00 O ATOM 17 CB LYS A 2 5.283 3.321 12.637 1.00 0.00 C ATOM 18 CG LYS A 2 5.643 4.549 13.467 1.00 0.00 C ATOM 19 CD LYS A 2 6.519 5.449 12.572 1.00 0.00 C ATOM 20 CE LYS A 2 6.044 6.902 12.597 1.00 0.00 C ATOM 21 NZ LYS A 2 4.648 7.032 12.136 1.00 0.00 N ATOM 0 H LYS A 2 5.461 1.490 10.992 1.00 0.00 H new ATOM 0 HA LYS A 2 7.295 2.572 13.024 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.199 3.610 11.589 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.304 2.954 12.946 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.745 5.078 13.786 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.181 4.261 14.370 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.555 5.399 12.908 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.497 5.076 11.548 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.130 7.295 13.610 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.693 7.507 11.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.303 7.991 12.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.603 6.859 11.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.053 6.337 12.630 1.00 0.00 H new ATOM 35 N GLY A 3 5.641 1.720 15.065 1.00 0.00 N ATOM 36 CA GLY A 3 4.611 1.166 15.943 1.00 0.00 C ATOM 37 C GLY A 3 4.435 1.985 17.222 1.00 0.00 C ATOM 38 O GLY A 3 4.066 3.153 17.159 1.00 0.00 O ATOM 0 H GLY A 3 6.202 2.472 15.465 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.663 1.126 15.407 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.873 0.141 16.204 1.00 0.00 H new ATOM 42 N LYS A 4 4.601 1.351 18.378 1.00 0.00 N ATOM 43 CA LYS A 4 3.940 1.763 19.625 1.00 0.00 C ATOM 44 C LYS A 4 4.049 3.266 19.978 1.00 0.00 C ATOM 45 O LYS A 4 5.139 3.831 20.010 1.00 0.00 O ATOM 46 CB LYS A 4 4.399 0.872 20.808 1.00 0.00 C ATOM 47 CG LYS A 4 3.821 1.328 22.155 1.00 0.00 C ATOM 48 CD LYS A 4 4.015 0.219 23.198 1.00 0.00 C ATOM 49 CE LYS A 4 3.490 0.610 24.589 1.00 0.00 C ATOM 50 NZ LYS A 4 2.031 0.834 24.591 1.00 0.00 N ATOM 0 H LYS A 4 5.200 0.532 18.484 1.00 0.00 H new ATOM 0 HA LYS A 4 2.877 1.612 19.439 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.098 -0.158 20.619 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.488 0.881 20.863 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.316 2.242 22.484 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.761 1.560 22.048 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.503 -0.683 22.862 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.075 -0.024 23.270 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.736 -0.176 25.303 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.995 1.515 24.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.711 1.029 25.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.804 1.646 23.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.549 -0.014 24.231 1.00 0.00 H new ATOM 64 N GLY A 5 2.880 3.882 20.242 1.00 0.00 N ATOM 65 CA GLY A 5 2.514 5.286 20.399 1.00 0.00 C ATOM 66 C GLY A 5 3.327 6.214 19.519 1.00 0.00 C ATOM 67 O GLY A 5 3.483 7.387 19.855 1.00 0.00 O ATOM 0 H GLY A 5 2.049 3.304 20.367 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.456 5.408 20.166 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.646 5.575 21.442 1.00 0.00 H new ATOM 71 N ALA A 6 3.817 5.727 18.378 1.00 0.00 N ATOM 72 CA ALA A 6 4.514 6.611 17.480 1.00 0.00 C ATOM 73 C ALA A 6 3.475 7.522 16.821 1.00 0.00 C ATOM 74 O ALA A 6 2.366 7.052 16.555 1.00 0.00 O ATOM 75 CB ALA A 6 5.220 5.733 16.469 1.00 0.00 C ATOM 0 H ALA A 6 3.742 4.757 18.072 1.00 0.00 H new ATOM 0 HA ALA A 6 5.248 7.242 17.981 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.766 6.358 15.762 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.918 5.074 16.984 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.485 5.134 15.931 1.00 0.00 H new ATOM 81 N PRO A 7 3.795 8.801 16.557 1.00 0.00 N ATOM 82 CA PRO A 7 2.906 9.698 15.837 1.00 0.00 C ATOM 83 C PRO A 7 2.741 9.146 14.422 1.00 0.00 C ATOM 84 O PRO A 7 3.733 8.946 13.721 1.00 0.00 O ATOM 85 CB PRO A 7 3.563 11.076 15.870 1.00 0.00 C ATOM 86 CG PRO A 7 5.042 10.769 16.076 1.00 0.00 C ATOM 87 CD PRO A 7 5.066 9.443 16.837 1.00 0.00 C ATOM 0 HA PRO A 7 1.910 9.779 16.273 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.393 11.622 14.942 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.165 11.689 16.678 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.565 10.687 15.123 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.534 11.559 16.643 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.899 8.820 16.510 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.193 9.609 17.907 1.00 0.00 H new ATOM 95 N CYS A 8 1.512 8.811 14.028 1.00 0.00 N ATOM 96 CA CYS A 8 1.257 7.850 12.976 1.00 0.00 C ATOM 97 C CYS A 8 0.106 8.259 12.080 1.00 0.00 C ATOM 98 O CYS A 8 -0.763 9.070 12.427 1.00 0.00 O ATOM 99 CB CYS A 8 1.037 6.461 13.580 1.00 0.00 C ATOM 100 SG CYS A 8 -0.221 6.303 14.852 1.00 0.00 S ATOM 0 H CYS A 8 0.666 9.206 14.438 1.00 0.00 H new ATOM 0 HA CYS A 8 2.138 7.818 12.334 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.784 5.777 12.769 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.984 6.122 13.999 1.00 0.00 H new ATOM 105 N ARG A 9 0.167 7.717 10.869 1.00 0.00 N ATOM 106 CA ARG A 9 -0.535 8.212 9.723 1.00 0.00 C ATOM 107 C ARG A 9 -1.491 7.080 9.332 1.00 0.00 C ATOM 108 O ARG A 9 -1.062 6.057 8.808 1.00 0.00 O ATOM 109 CB ARG A 9 0.529 8.597 8.698 1.00 0.00 C ATOM 110 CG ARG A 9 1.529 9.568 9.364 1.00 0.00 C ATOM 111 CD ARG A 9 2.014 10.648 8.392 1.00 0.00 C ATOM 112 NE ARG A 9 0.940 11.636 8.207 1.00 0.00 N ATOM 113 CZ ARG A 9 1.045 12.853 7.659 1.00 0.00 C ATOM 114 NH1 ARG A 9 2.175 13.207 7.040 1.00 0.00 N ATOM 115 NH2 ARG A 9 0.017 13.703 7.743 1.00 0.00 N ATOM 0 H ARG A 9 0.731 6.892 10.666 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.141 9.108 9.859 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.047 7.708 8.339 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.066 9.068 7.831 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.057 10.041 10.225 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.385 9.006 9.739 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.909 11.132 8.782 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.284 10.201 7.435 1.00 0.00 H new ATOM 0 HE ARG A 9 0.012 11.364 8.532 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.954 12.551 6.986 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.259 14.133 6.621 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.839 13.423 8.222 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.088 14.632 7.328 1.00 0.00 H new ATOM 129 N LYS A 10 -2.773 7.203 9.695 1.00 0.00 N ATOM 130 CA LYS A 10 -3.684 6.065 9.915 1.00 0.00 C ATOM 131 C LYS A 10 -4.210 5.443 8.607 1.00 0.00 C ATOM 132 O LYS A 10 -5.322 4.923 8.585 1.00 0.00 O ATOM 133 CB LYS A 10 -4.867 6.502 10.820 1.00 0.00 C ATOM 134 CG LYS A 10 -4.687 7.721 11.754 1.00 0.00 C ATOM 135 CD LYS A 10 -4.961 9.009 10.956 1.00 0.00 C ATOM 136 CE LYS A 10 -4.427 10.262 11.677 1.00 0.00 C ATOM 137 NZ LYS A 10 -2.955 10.410 11.581 1.00 0.00 N ATOM 0 H LYS A 10 -3.217 8.109 9.847 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.103 5.288 10.412 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.719 6.708 10.172 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.138 5.649 11.442 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.370 7.650 12.601 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.676 7.738 12.160 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.497 8.932 9.973 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.034 9.114 10.795 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.903 11.147 11.254 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.713 10.218 12.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.666 11.304 12.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.494 9.616 12.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.671 10.414 10.581 1.00 0.00 H new ATOM 151 N THR A 11 -3.435 5.494 7.524 1.00 0.00 N ATOM 152 CA THR A 11 -3.849 5.061 6.196 1.00 0.00 C ATOM 153 C THR A 11 -3.111 3.783 5.799 1.00 0.00 C ATOM 154 O THR A 11 -3.619 2.695 6.052 1.00 0.00 O ATOM 155 CB THR A 11 -3.608 6.223 5.225 1.00 0.00 C ATOM 156 OG1 THR A 11 -2.291 6.708 5.424 1.00 0.00 O ATOM 157 CG2 THR A 11 -4.594 7.364 5.498 1.00 0.00 C ATOM 0 H THR A 11 -2.478 5.847 7.550 1.00 0.00 H new ATOM 0 HA THR A 11 -4.909 4.810 6.175 1.00 0.00 H new ATOM 0 HB THR A 11 -3.746 5.870 4.203 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.770 6.585 4.603 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.408 8.180 4.800 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.614 7.002 5.370 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.462 7.723 6.519 1.00 0.00 H new ATOM 165 N MET A 12 -1.905 3.880 5.222 1.00 0.00 N ATOM 166 CA MET A 12 -1.120 2.722 4.769 1.00 0.00 C ATOM 167 C MET A 12 -0.512 1.924 5.950 1.00 0.00 C ATOM 168 O MET A 12 0.600 1.416 5.836 1.00 0.00 O ATOM 169 CB MET A 12 0.009 3.123 3.753 1.00 0.00 C ATOM 170 CG MET A 12 -0.377 3.976 2.505 1.00 0.00 C ATOM 171 SD MET A 12 -0.827 5.711 2.781 1.00 0.00 S ATOM 172 CE MET A 12 -1.256 6.212 1.101 1.00 0.00 C ATOM 0 H MET A 12 -1.442 4.773 5.055 1.00 0.00 H new ATOM 0 HA MET A 12 -1.827 2.075 4.250 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.772 3.672 4.306 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.474 2.204 3.395 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.462 3.953 1.810 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.215 3.486 2.009 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.556 7.260 1.099 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.391 6.081 0.450 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.080 5.598 0.737 1.00 0.00 H new ATOM 182 N TYR A 13 -1.237 1.776 7.068 1.00 0.00 N ATOM 183 CA TYR A 13 -0.872 0.903 8.191 1.00 0.00 C ATOM 184 C TYR A 13 0.534 1.259 8.709 1.00 0.00 C ATOM 185 O TYR A 13 1.420 0.416 8.834 1.00 0.00 O ATOM 186 CB TYR A 13 -1.137 -0.569 7.871 1.00 0.00 C ATOM 187 CG TYR A 13 -2.496 -1.059 8.363 1.00 0.00 C ATOM 188 CD1 TYR A 13 -3.610 -0.374 7.871 1.00 0.00 C ATOM 189 CD2 TYR A 13 -2.655 -1.926 9.467 1.00 0.00 C ATOM 190 CE1 TYR A 13 -4.860 -0.465 8.496 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.928 -2.096 10.042 1.00 0.00 C ATOM 192 CZ TYR A 13 -5.029 -1.360 9.566 1.00 0.00 C ATOM 193 OH TYR A 13 -6.239 -1.464 10.183 1.00 0.00 O ATOM 0 H TYR A 13 -2.115 2.273 7.219 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.528 1.086 9.042 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.074 -0.716 6.793 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.354 -1.178 8.322 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.505 0.240 6.989 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.804 -2.456 9.868 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.685 0.146 8.159 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.061 -2.796 10.854 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.184 -2.129 10.901 1.00 0.00 H new ATOM 203 N ASP A 14 0.700 2.541 9.063 1.00 0.00 N ATOM 204 CA ASP A 14 1.923 3.097 9.670 1.00 0.00 C ATOM 205 C ASP A 14 2.466 2.183 10.789 1.00 0.00 C ATOM 206 O ASP A 14 3.640 1.820 10.813 1.00 0.00 O ATOM 207 CB ASP A 14 1.565 4.547 10.073 1.00 0.00 C ATOM 208 CG ASP A 14 2.642 5.331 10.797 1.00 0.00 C ATOM 209 OD1 ASP A 14 2.993 4.989 11.943 1.00 0.00 O ATOM 210 OD2 ASP A 14 3.043 6.394 10.275 1.00 0.00 O ATOM 0 H ASP A 14 -0.031 3.241 8.933 1.00 0.00 H new ATOM 0 HA ASP A 14 2.770 3.135 8.985 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.292 5.095 9.171 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.680 4.516 10.708 1.00 0.00 H new ATOM 215 N CYS A 15 1.578 1.666 11.633 1.00 0.00 N ATOM 216 CA CYS A 15 1.802 0.971 12.914 1.00 0.00 C ATOM 217 C CYS A 15 2.237 -0.495 12.835 1.00 0.00 C ATOM 218 O CYS A 15 2.108 -1.295 13.763 1.00 0.00 O ATOM 219 CB CYS A 15 0.422 0.926 13.532 1.00 0.00 C ATOM 220 SG CYS A 15 -0.163 2.409 14.337 1.00 0.00 S ATOM 0 H CYS A 15 0.581 1.725 11.423 1.00 0.00 H new ATOM 0 HA CYS A 15 2.600 1.498 13.437 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.290 0.664 12.749 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.405 0.117 14.262 1.00 0.00 H new ATOM 225 N CYS A 16 2.665 -0.844 11.648 1.00 0.00 N ATOM 226 CA CYS A 16 3.185 -2.103 11.091 1.00 0.00 C ATOM 227 C CYS A 16 2.103 -3.191 11.002 1.00 0.00 C ATOM 228 O CYS A 16 2.189 -4.101 10.182 1.00 0.00 O ATOM 229 CB CYS A 16 4.252 -2.704 12.016 1.00 0.00 C ATOM 230 SG CYS A 16 5.535 -3.593 11.113 1.00 0.00 S ATOM 0 H CYS A 16 2.661 -0.137 10.913 1.00 0.00 H new ATOM 0 HA CYS A 16 3.571 -1.843 10.106 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.711 -1.907 12.601 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.774 -3.383 12.722 1.00 0.00 H new ATOM 235 N SER A 17 1.169 -3.156 11.952 1.00 0.00 N ATOM 236 CA SER A 17 0.463 -4.321 12.475 1.00 0.00 C ATOM 237 C SER A 17 -0.958 -3.985 12.911 1.00 0.00 C ATOM 238 O SER A 17 -1.903 -3.978 12.125 1.00 0.00 O ATOM 239 CB SER A 17 1.342 -4.939 13.576 1.00 0.00 C ATOM 240 OG SER A 17 1.662 -3.978 14.574 1.00 0.00 O ATOM 0 H SER A 17 0.874 -2.285 12.393 1.00 0.00 H new ATOM 0 HA SER A 17 0.314 -5.069 11.696 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.821 -5.781 14.031 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.259 -5.331 13.136 1.00 0.00 H new ATOM 0 HG SER A 17 1.712 -3.088 14.167 1.00 0.00 H new ATOM 246 N GLY A 18 -1.058 -3.692 14.197 1.00 0.00 N ATOM 247 CA GLY A 18 -2.117 -2.893 14.806 1.00 0.00 C ATOM 248 C GLY A 18 -2.203 -1.529 14.116 1.00 0.00 C ATOM 249 O GLY A 18 -1.516 -1.298 13.122 1.00 0.00 O ATOM 0 H GLY A 18 -0.373 -4.018 14.879 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.071 -3.413 14.722 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.919 -2.760 15.870 1.00 0.00 H new ATOM 253 N SER A 19 -3.054 -0.622 14.601 1.00 0.00 N ATOM 254 CA SER A 19 -3.495 0.506 13.777 1.00 0.00 C ATOM 255 C SER A 19 -3.503 1.837 14.544 1.00 0.00 C ATOM 256 O SER A 19 -3.605 1.873 15.771 1.00 0.00 O ATOM 257 CB SER A 19 -4.891 0.135 13.235 1.00 0.00 C ATOM 258 OG SER A 19 -5.598 -0.632 14.195 1.00 0.00 O ATOM 0 H SER A 19 -3.446 -0.644 15.543 1.00 0.00 H new ATOM 0 HA SER A 19 -2.794 0.672 12.959 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.450 1.040 12.998 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.792 -0.430 12.308 1.00 0.00 H new ATOM 0 HG SER A 19 -6.483 -0.861 13.843 1.00 0.00 H new ATOM 264 N CYS A 20 -3.382 2.963 13.824 1.00 0.00 N ATOM 265 CA CYS A 20 -3.276 4.287 14.416 1.00 0.00 C ATOM 266 C CYS A 20 -4.643 4.836 14.806 1.00 0.00 C ATOM 267 O CYS A 20 -5.082 5.875 14.317 1.00 0.00 O ATOM 268 CB CYS A 20 -2.577 5.189 13.401 1.00 0.00 C ATOM 269 SG CYS A 20 -2.051 6.772 14.057 1.00 0.00 S ATOM 0 H CYS A 20 -3.356 2.970 12.804 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.697 4.241 15.338 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.706 4.665 13.007 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.251 5.363 12.562 1.00 0.00 H new ATOM 274 N GLY A 21 -5.324 4.100 15.679 1.00 0.00 N ATOM 275 CA GLY A 21 -6.743 4.301 15.959 1.00 0.00 C ATOM 276 C GLY A 21 -7.004 5.006 17.285 1.00 0.00 C ATOM 277 O GLY A 21 -7.995 5.716 17.433 1.00 0.00 O ATOM 0 H GLY A 21 -4.904 3.342 16.216 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.186 4.885 15.152 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.245 3.334 15.965 1.00 0.00 H new ATOM 281 N ARG A 22 -6.124 4.793 18.257 1.00 0.00 N ATOM 282 CA ARG A 22 -6.396 5.115 19.649 1.00 0.00 C ATOM 283 C ARG A 22 -6.328 6.625 19.908 1.00 0.00 C ATOM 284 O ARG A 22 -7.207 7.172 20.568 1.00 0.00 O ATOM 285 CB ARG A 22 -5.437 4.291 20.518 1.00 0.00 C ATOM 286 CG ARG A 22 -5.684 4.378 22.032 1.00 0.00 C ATOM 287 CD ARG A 22 -4.523 3.754 22.830 1.00 0.00 C ATOM 288 NE ARG A 22 -4.136 2.427 22.313 1.00 0.00 N ATOM 289 CZ ARG A 22 -3.010 1.765 22.621 1.00 0.00 C ATOM 290 NH1 ARG A 22 -2.229 2.186 23.620 1.00 0.00 N ATOM 291 NH2 ARG A 22 -2.661 0.684 21.922 1.00 0.00 N ATOM 0 H ARG A 22 -5.200 4.391 18.099 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.418 4.845 19.914 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.505 3.246 20.215 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.417 4.616 20.314 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.807 5.421 22.322 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.614 3.866 22.280 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.661 4.421 22.794 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.812 3.663 23.877 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.780 1.974 21.665 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.487 3.016 24.154 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.375 1.678 23.848 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.250 0.361 21.154 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.805 0.180 22.155 1.00 0.00 H new ATOM 305 N ARG A 23 -5.256 7.282 19.451 1.00 0.00 N ATOM 306 CA ARG A 23 -4.857 8.574 20.019 1.00 0.00 C ATOM 307 C ARG A 23 -4.107 9.510 19.040 1.00 0.00 C ATOM 308 O ARG A 23 -3.317 10.328 19.508 1.00 0.00 O ATOM 309 CB ARG A 23 -3.983 8.262 21.254 1.00 0.00 C ATOM 310 CG ARG A 23 -2.853 7.298 20.871 1.00 0.00 C ATOM 311 CD ARG A 23 -1.867 7.015 21.997 1.00 0.00 C ATOM 312 NE ARG A 23 -1.137 5.770 21.717 1.00 0.00 N ATOM 313 CZ ARG A 23 -0.445 5.058 22.611 1.00 0.00 C ATOM 314 NH1 ARG A 23 -0.163 5.557 23.816 1.00 0.00 N ATOM 315 NH2 ARG A 23 -0.070 3.828 22.268 1.00 0.00 N ATOM 0 H ARG A 23 -4.656 6.945 18.698 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.760 9.129 20.274 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.564 9.185 21.655 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.596 7.822 22.041 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.290 6.356 20.540 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.309 7.712 20.022 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.166 7.844 22.096 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.398 6.931 22.945 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.161 5.420 20.759 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.477 6.495 24.066 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.366 5.001 24.487 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.312 3.459 21.349 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.460 3.255 22.925 1.00 0.00 H new ATOM 329 N GLY A 24 -4.263 9.415 17.704 1.00 0.00 N ATOM 330 CA GLY A 24 -3.353 10.148 16.805 1.00 0.00 C ATOM 331 C GLY A 24 -1.895 9.700 17.008 1.00 0.00 C ATOM 332 O GLY A 24 -0.958 10.438 16.708 1.00 0.00 O ATOM 0 H GLY A 24 -4.982 8.860 17.239 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.647 9.981 15.769 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.437 11.219 16.991 1.00 0.00 H new ATOM 336 N LYS A 25 -1.722 8.483 17.525 1.00 0.00 N ATOM 337 CA LYS A 25 -0.466 7.813 17.871 1.00 0.00 C ATOM 338 C LYS A 25 -0.876 6.338 17.917 1.00 0.00 C ATOM 339 O LYS A 25 -2.071 6.070 18.080 1.00 0.00 O ATOM 340 CB LYS A 25 0.213 8.185 19.210 1.00 0.00 C ATOM 341 CG LYS A 25 -0.003 9.604 19.753 1.00 0.00 C ATOM 342 CD LYS A 25 1.162 9.954 20.689 1.00 0.00 C ATOM 343 CE LYS A 25 0.890 11.216 21.522 1.00 0.00 C ATOM 344 NZ LYS A 25 0.194 10.916 22.790 1.00 0.00 N ATOM 0 H LYS A 25 -2.526 7.889 17.730 1.00 0.00 H new ATOM 0 HA LYS A 25 0.291 8.106 17.143 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.132 7.481 19.967 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.286 8.030 19.096 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.056 10.319 18.932 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.950 9.663 20.289 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.351 9.115 21.358 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.067 10.100 20.099 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.834 11.715 21.739 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.289 11.912 20.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.034 11.799 23.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.720 10.464 22.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.778 10.274 23.363 1.00 0.00 H new ATOM 358 N CYS A 26 0.063 5.410 17.705 1.00 0.00 N ATOM 359 CA CYS A 26 -0.390 4.000 17.499 1.00 0.00 C ATOM 360 C CYS A 26 -1.362 3.546 18.608 1.00 0.00 C ATOM 361 O CYS A 26 -1.121 3.827 19.787 1.00 0.00 O ATOM 362 CB CYS A 26 0.605 2.810 17.297 1.00 0.00 C ATOM 363 SG CYS A 26 -0.231 1.624 16.251 1.00 0.00 S ATOM 0 H CYS A 26 1.069 5.572 17.670 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.812 4.153 16.506 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.530 3.152 16.834 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.874 2.362 18.254 1.00 0.00 H new