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+ -137:sc= 0.03 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -153:sc= 0.471! (180deg=-1.31!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 157:sc= 0.734 (180deg=0.568) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0943 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= 0.132 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= 2.37 (180deg=1.26) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 9.485 -3.327 11.416 1.00 0.00 N ATOM 2 CA CYS A 1 8.255 -2.654 11.858 1.00 0.00 C ATOM 3 C CYS A 1 8.559 -1.583 12.889 1.00 0.00 C ATOM 4 O CYS A 1 9.584 -0.915 12.804 1.00 0.00 O ATOM 5 CB CYS A 1 7.045 -3.582 12.066 1.00 0.00 C ATOM 6 SG CYS A 1 6.957 -4.516 13.609 1.00 0.00 S ATOM 0 H1 CYS A 1 9.461 -3.451 10.384 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.310 -2.749 11.676 1.00 0.00 H new ATOM 0 H3 CYS A 1 9.556 -4.258 11.875 1.00 0.00 H new ATOM 0 HA CYS A 1 7.849 -2.079 11.026 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.142 -2.977 11.988 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.023 -4.294 11.241 1.00 0.00 H new ATOM 13 N LYS A 2 7.619 -1.383 13.790 1.00 0.00 N ATOM 14 CA LYS A 2 7.323 -0.135 14.455 1.00 0.00 C ATOM 15 C LYS A 2 6.906 -0.428 15.880 1.00 0.00 C ATOM 16 O LYS A 2 6.935 -1.561 16.357 1.00 0.00 O ATOM 17 CB LYS A 2 6.010 0.371 13.805 1.00 0.00 C ATOM 18 CG LYS A 2 5.769 1.888 13.701 1.00 0.00 C ATOM 19 CD LYS A 2 6.847 2.403 12.737 1.00 0.00 C ATOM 20 CE LYS A 2 6.611 3.846 12.260 1.00 0.00 C ATOM 21 NZ LYS A 2 5.325 3.990 11.549 1.00 0.00 N ATOM 0 H LYS A 2 7.004 -2.137 14.095 1.00 0.00 H new ATOM 0 HA LYS A 2 8.174 0.543 14.398 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.961 -0.041 12.797 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.179 -0.057 14.365 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.769 2.103 13.324 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.852 2.367 14.676 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.818 2.346 13.228 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.890 1.745 11.869 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.629 4.519 13.117 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.425 4.148 11.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.388 4.779 10.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.112 3.111 11.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.568 4.181 12.236 1.00 0.00 H new ATOM 35 N GLY A 3 6.360 0.627 16.465 1.00 0.00 N ATOM 36 CA GLY A 3 5.334 0.462 17.473 1.00 0.00 C ATOM 37 C GLY A 3 4.998 1.773 18.177 1.00 0.00 C ATOM 38 O GLY A 3 5.067 2.832 17.559 1.00 0.00 O ATOM 0 H GLY A 3 6.609 1.595 16.260 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.433 0.060 17.009 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.666 -0.269 18.210 1.00 0.00 H new ATOM 42 N LYS A 4 4.564 1.671 19.432 1.00 0.00 N ATOM 43 CA LYS A 4 3.644 2.576 20.068 1.00 0.00 C ATOM 44 C LYS A 4 3.871 4.087 19.993 1.00 0.00 C ATOM 45 O LYS A 4 4.985 4.593 20.070 1.00 0.00 O ATOM 46 CB LYS A 4 3.475 2.129 21.529 1.00 0.00 C ATOM 47 CG LYS A 4 3.036 0.680 21.804 1.00 0.00 C ATOM 48 CD LYS A 4 1.625 0.391 21.275 1.00 0.00 C ATOM 49 CE LYS A 4 1.090 -0.922 21.869 1.00 0.00 C ATOM 50 NZ LYS A 4 -0.288 -1.202 21.418 1.00 0.00 N ATOM 0 H LYS A 4 4.865 0.917 20.050 1.00 0.00 H new ATOM 0 HA LYS A 4 2.745 2.486 19.459 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.425 2.290 22.038 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.747 2.791 21.997 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.744 -0.007 21.340 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.066 0.491 22.877 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.957 1.213 21.533 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.644 0.325 20.187 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.743 -1.746 21.579 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.113 -0.865 22.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.616 -2.095 21.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.915 -0.428 21.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.305 -1.281 20.381 1.00 0.00 H new ATOM 64 N GLY A 5 2.734 4.784 19.862 1.00 0.00 N ATOM 65 CA GLY A 5 2.498 6.223 19.868 1.00 0.00 C ATOM 66 C GLY A 5 3.403 7.069 18.980 1.00 0.00 C ATOM 67 O GLY A 5 3.367 8.294 19.063 1.00 0.00 O ATOM 0 H GLY A 5 1.854 4.284 19.734 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.465 6.400 19.568 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.597 6.580 20.893 1.00 0.00 H new ATOM 71 N ALA A 6 4.147 6.435 18.076 1.00 0.00 N ATOM 72 CA ALA A 6 4.733 7.107 16.930 1.00 0.00 C ATOM 73 C ALA A 6 3.663 7.947 16.210 1.00 0.00 C ATOM 74 O ALA A 6 2.508 7.521 16.147 1.00 0.00 O ATOM 75 CB ALA A 6 5.293 6.030 16.000 1.00 0.00 C ATOM 0 H ALA A 6 4.358 5.438 18.122 1.00 0.00 H new ATOM 0 HA ALA A 6 5.530 7.783 17.242 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.742 6.502 15.126 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.050 5.450 16.529 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.487 5.369 15.682 1.00 0.00 H new ATOM 81 N PRO A 7 4.000 9.126 15.665 1.00 0.00 N ATOM 82 CA PRO A 7 3.071 9.871 14.832 1.00 0.00 C ATOM 83 C PRO A 7 2.693 8.984 13.644 1.00 0.00 C ATOM 84 O PRO A 7 3.551 8.339 13.044 1.00 0.00 O ATOM 85 CB PRO A 7 3.790 11.154 14.423 1.00 0.00 C ATOM 86 CG PRO A 7 5.269 10.821 14.586 1.00 0.00 C ATOM 87 CD PRO A 7 5.326 9.716 15.641 1.00 0.00 C ATOM 0 HA PRO A 7 2.144 10.141 15.338 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.555 11.432 13.396 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.498 11.993 15.055 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.702 10.486 13.643 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.835 11.696 14.904 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.081 8.972 15.388 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.592 10.121 16.618 1.00 0.00 H new ATOM 95 N CYS A 8 1.394 8.887 13.360 1.00 0.00 N ATOM 96 CA CYS A 8 0.852 7.991 12.365 1.00 0.00 C ATOM 97 C CYS A 8 -0.412 8.607 11.801 1.00 0.00 C ATOM 98 O CYS A 8 -1.095 9.425 12.429 1.00 0.00 O ATOM 99 CB CYS A 8 0.618 6.602 12.936 1.00 0.00 C ATOM 100 SG CYS A 8 -0.536 6.433 14.285 1.00 0.00 S ATOM 0 H CYS A 8 0.682 9.446 13.831 1.00 0.00 H new ATOM 0 HA CYS A 8 1.569 7.859 11.555 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.278 5.960 12.123 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.580 6.212 13.269 1.00 0.00 H new ATOM 105 N ARG A 9 -0.657 8.246 10.553 1.00 0.00 N ATOM 106 CA ARG A 9 -1.429 9.012 9.614 1.00 0.00 C ATOM 107 C ARG A 9 -2.494 8.004 9.200 1.00 0.00 C ATOM 108 O ARG A 9 -2.127 7.019 8.560 1.00 0.00 O ATOM 109 CB ARG A 9 -0.456 9.400 8.497 1.00 0.00 C ATOM 110 CG ARG A 9 0.659 10.313 9.040 1.00 0.00 C ATOM 111 CD ARG A 9 1.906 10.304 8.139 1.00 0.00 C ATOM 112 NE ARG A 9 3.064 9.752 8.865 1.00 0.00 N ATOM 113 CZ ARG A 9 3.240 8.474 9.236 1.00 0.00 C ATOM 114 NH1 ARG A 9 2.568 7.478 8.657 1.00 0.00 N ATOM 115 NH2 ARG A 9 4.069 8.153 10.225 1.00 0.00 N ATOM 0 H ARG A 9 -0.305 7.374 10.159 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.894 9.937 9.955 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.018 8.502 8.061 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.995 9.911 7.699 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.282 11.332 9.126 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.935 9.989 10.043 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.712 9.710 7.246 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.128 11.318 7.805 1.00 0.00 H new ATOM 0 HE ARG A 9 3.806 10.407 9.110 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.900 7.678 7.912 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.722 6.516 8.959 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.584 8.884 10.716 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.190 7.176 10.493 1.00 0.00 H new ATOM 129 N LYS A 10 -3.726 8.103 9.711 1.00 0.00 N ATOM 130 CA LYS A 10 -4.531 6.875 9.892 1.00 0.00 C ATOM 131 C LYS A 10 -4.736 5.982 8.662 1.00 0.00 C ATOM 132 O LYS A 10 -4.604 4.761 8.733 1.00 0.00 O ATOM 133 CB LYS A 10 -5.787 7.096 10.754 1.00 0.00 C ATOM 134 CG LYS A 10 -5.564 7.816 12.106 1.00 0.00 C ATOM 135 CD LYS A 10 -5.762 9.331 11.973 1.00 0.00 C ATOM 136 CE LYS A 10 -4.979 10.180 12.991 1.00 0.00 C ATOM 137 NZ LYS A 10 -3.615 10.582 12.568 1.00 0.00 N ATOM 0 H LYS A 10 -4.177 8.972 9.997 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.872 6.239 10.484 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.506 7.673 10.172 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.243 6.126 10.952 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.257 7.421 12.849 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.557 7.610 12.468 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.469 9.634 10.968 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.824 9.554 12.076 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.554 11.080 13.207 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.902 9.620 13.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.324 11.430 13.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.949 9.808 12.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.615 10.791 11.549 1.00 0.00 H new ATOM 151 N THR A 11 -4.997 6.586 7.522 1.00 0.00 N ATOM 152 CA THR A 11 -5.151 5.909 6.245 1.00 0.00 C ATOM 153 C THR A 11 -3.832 5.409 5.617 1.00 0.00 C ATOM 154 O THR A 11 -3.905 4.824 4.539 1.00 0.00 O ATOM 155 CB THR A 11 -5.890 6.877 5.309 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.357 8.180 5.457 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.376 6.947 5.675 1.00 0.00 C ATOM 0 H THR A 11 -5.112 7.597 7.453 1.00 0.00 H new ATOM 0 HA THR A 11 -5.719 4.993 6.408 1.00 0.00 H new ATOM 0 HB THR A 11 -5.770 6.517 4.287 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.828 8.796 4.858 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.884 7.637 5.002 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.821 5.956 5.582 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.482 7.297 6.702 1.00 0.00 H new ATOM 165 N MET A 12 -2.647 5.628 6.218 1.00 0.00 N ATOM 166 CA MET A 12 -1.358 5.348 5.558 1.00 0.00 C ATOM 167 C MET A 12 -0.521 4.244 6.247 1.00 0.00 C ATOM 168 O MET A 12 0.692 4.397 6.373 1.00 0.00 O ATOM 169 CB MET A 12 -0.527 6.659 5.341 1.00 0.00 C ATOM 170 CG MET A 12 -1.040 7.707 4.328 1.00 0.00 C ATOM 171 SD MET A 12 -0.050 9.226 4.333 1.00 0.00 S ATOM 172 CE MET A 12 -1.016 10.242 3.194 1.00 0.00 C ATOM 0 H MET A 12 -2.556 6.000 7.164 1.00 0.00 H new ATOM 0 HA MET A 12 -1.614 4.942 4.579 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.432 7.153 6.308 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.477 6.366 5.033 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.030 7.275 3.327 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.077 7.953 4.559 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.541 11.217 3.084 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.066 9.751 2.222 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.024 10.371 3.588 1.00 0.00 H new ATOM 182 N TYR A 13 -1.127 3.096 6.600 1.00 0.00 N ATOM 183 CA TYR A 13 -0.447 1.780 6.659 1.00 0.00 C ATOM 184 C TYR A 13 0.846 1.834 7.509 1.00 0.00 C ATOM 185 O TYR A 13 1.923 1.426 7.080 1.00 0.00 O ATOM 186 CB TYR A 13 -0.250 1.196 5.252 1.00 0.00 C ATOM 187 CG TYR A 13 -1.382 0.306 4.742 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.629 0.908 4.583 1.00 0.00 C ATOM 189 CD2 TYR A 13 -1.246 -1.076 4.470 1.00 0.00 C ATOM 190 CE1 TYR A 13 -3.753 0.174 4.177 1.00 0.00 C ATOM 191 CE2 TYR A 13 -2.365 -1.816 4.041 1.00 0.00 C ATOM 192 CZ TYR A 13 -3.618 -1.192 3.896 1.00 0.00 C ATOM 193 OH TYR A 13 -4.703 -1.911 3.491 1.00 0.00 O ATOM 0 H TYR A 13 -2.113 3.051 6.856 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.098 1.081 7.184 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.116 2.020 4.551 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.674 0.618 5.244 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.732 1.965 4.777 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.289 -1.561 4.591 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.714 0.657 4.082 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.261 -2.868 3.822 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.439 -2.842 3.336 1.00 0.00 H new ATOM 203 N ASP A 14 0.747 2.376 8.726 1.00 0.00 N ATOM 204 CA ASP A 14 1.938 2.890 9.429 1.00 0.00 C ATOM 205 C ASP A 14 2.639 1.909 10.392 1.00 0.00 C ATOM 206 O ASP A 14 3.848 2.028 10.617 1.00 0.00 O ATOM 207 CB ASP A 14 1.538 4.199 10.107 1.00 0.00 C ATOM 208 CG ASP A 14 2.687 4.814 10.882 1.00 0.00 C ATOM 209 OD1 ASP A 14 2.871 4.441 12.059 1.00 0.00 O ATOM 210 OD2 ASP A 14 3.470 5.582 10.277 1.00 0.00 O ATOM 0 H ASP A 14 -0.127 2.472 9.242 1.00 0.00 H new ATOM 0 HA ASP A 14 2.715 3.051 8.682 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.190 4.906 9.353 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.702 4.016 10.782 1.00 0.00 H new ATOM 215 N CYS A 15 1.895 0.974 10.983 1.00 0.00 N ATOM 216 CA CYS A 15 2.283 0.181 12.162 1.00 0.00 C ATOM 217 C CYS A 15 2.382 -1.310 11.795 1.00 0.00 C ATOM 218 O CYS A 15 1.836 -1.737 10.783 1.00 0.00 O ATOM 219 CB CYS A 15 1.207 0.371 13.250 1.00 0.00 C ATOM 220 SG CYS A 15 0.907 2.068 13.809 1.00 0.00 S ATOM 0 H CYS A 15 0.964 0.734 10.642 1.00 0.00 H new ATOM 0 HA CYS A 15 3.256 0.514 12.524 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.268 -0.035 12.874 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.489 -0.228 14.116 1.00 0.00 H new ATOM 225 N CYS A 16 3.052 -2.111 12.637 1.00 0.00 N ATOM 226 CA CYS A 16 3.353 -3.542 12.392 1.00 0.00 C ATOM 227 C CYS A 16 2.120 -4.406 12.090 1.00 0.00 C ATOM 228 O CYS A 16 2.226 -5.464 11.475 1.00 0.00 O ATOM 229 CB CYS A 16 3.910 -4.161 13.689 1.00 0.00 C ATOM 230 SG CYS A 16 5.122 -5.489 13.484 1.00 0.00 S ATOM 0 H CYS A 16 3.412 -1.779 13.532 1.00 0.00 H new ATOM 0 HA CYS A 16 4.032 -3.543 11.539 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.368 -3.367 14.278 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.073 -4.548 14.271 1.00 0.00 H new ATOM 235 N SER A 17 0.997 -4.020 12.684 1.00 0.00 N ATOM 236 CA SER A 17 -0.087 -4.914 13.090 1.00 0.00 C ATOM 237 C SER A 17 -1.358 -4.163 13.451 1.00 0.00 C ATOM 238 O SER A 17 -2.222 -3.892 12.621 1.00 0.00 O ATOM 239 CB SER A 17 0.406 -5.849 14.209 1.00 0.00 C ATOM 240 OG SER A 17 0.952 -5.107 15.288 1.00 0.00 O ATOM 0 H SER A 17 0.807 -3.043 12.905 1.00 0.00 H new ATOM 0 HA SER A 17 -0.367 -5.532 12.237 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.421 -6.462 14.566 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.159 -6.530 13.813 1.00 0.00 H new ATOM 0 HG SER A 17 1.257 -5.722 15.987 1.00 0.00 H new ATOM 246 N GLY A 18 -1.424 -3.832 14.728 1.00 0.00 N ATOM 247 CA GLY A 18 -2.333 -2.832 15.257 1.00 0.00 C ATOM 248 C GLY A 18 -1.973 -1.528 14.554 1.00 0.00 C ATOM 249 O GLY A 18 -0.844 -1.405 14.096 1.00 0.00 O ATOM 0 H GLY A 18 -0.834 -4.260 15.441 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.370 -3.106 15.065 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.223 -2.737 16.337 1.00 0.00 H new ATOM 253 N SER A 19 -2.904 -0.594 14.403 1.00 0.00 N ATOM 254 CA SER A 19 -2.794 0.468 13.408 1.00 0.00 C ATOM 255 C SER A 19 -2.978 1.794 14.163 1.00 0.00 C ATOM 256 O SER A 19 -2.880 1.838 15.391 1.00 0.00 O ATOM 257 CB SER A 19 -3.823 0.148 12.295 1.00 0.00 C ATOM 258 OG SER A 19 -5.085 0.739 12.527 1.00 0.00 O ATOM 0 H SER A 19 -3.754 -0.550 14.964 1.00 0.00 H new ATOM 0 HA SER A 19 -1.833 0.548 12.900 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.435 0.496 11.338 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.942 -0.933 12.217 1.00 0.00 H new ATOM 0 HG SER A 19 -5.694 0.507 11.795 1.00 0.00 H new ATOM 264 N CYS A 20 -3.180 2.906 13.460 1.00 0.00 N ATOM 265 CA CYS A 20 -3.222 4.243 14.037 1.00 0.00 C ATOM 266 C CYS A 20 -4.565 4.561 14.687 1.00 0.00 C ATOM 267 O CYS A 20 -5.244 5.525 14.338 1.00 0.00 O ATOM 268 CB CYS A 20 -2.900 5.247 12.936 1.00 0.00 C ATOM 269 SG CYS A 20 -2.397 6.850 13.554 1.00 0.00 S ATOM 0 H CYS A 20 -3.322 2.900 12.450 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.483 4.302 14.836 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.106 4.843 12.308 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.777 5.371 12.300 1.00 0.00 H new ATOM 274 N GLY A 21 -4.931 3.728 15.651 1.00 0.00 N ATOM 275 CA GLY A 21 -6.201 3.805 16.362 1.00 0.00 C ATOM 276 C GLY A 21 -5.983 4.531 17.709 1.00 0.00 C ATOM 277 O GLY A 21 -4.973 5.226 17.846 1.00 0.00 O ATOM 0 H GLY A 21 -4.339 2.961 15.969 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.937 4.340 15.761 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.597 2.804 16.534 1.00 0.00 H new ATOM 281 N ARG A 22 -6.857 4.391 18.732 1.00 0.00 N ATOM 282 CA ARG A 22 -6.564 4.872 20.077 1.00 0.00 C ATOM 283 C ARG A 22 -6.320 6.391 20.063 1.00 0.00 C ATOM 284 O ARG A 22 -7.280 7.136 19.890 1.00 0.00 O ATOM 285 CB ARG A 22 -5.497 3.969 20.739 1.00 0.00 C ATOM 286 CG ARG A 22 -6.119 2.594 21.054 1.00 0.00 C ATOM 287 CD ARG A 22 -5.106 1.443 21.203 1.00 0.00 C ATOM 288 NE ARG A 22 -4.290 1.184 19.999 1.00 0.00 N ATOM 289 CZ ARG A 22 -4.722 0.838 18.774 1.00 0.00 C ATOM 290 NH1 ARG A 22 -6.021 0.645 18.532 1.00 0.00 N ATOM 291 NH2 ARG A 22 -3.848 0.682 17.783 1.00 0.00 N ATOM 0 H ARG A 22 -7.770 3.946 18.638 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.421 4.775 20.743 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.641 3.850 20.075 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.128 4.433 21.654 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.694 2.674 21.977 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.822 2.339 20.261 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.440 1.668 22.036 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.646 0.532 21.463 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.281 1.279 20.110 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.702 0.760 19.282 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.332 0.383 17.597 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.853 0.825 17.954 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.173 0.419 16.853 1.00 0.00 H new ATOM 305 N ARG A 23 -5.083 6.878 20.214 1.00 0.00 N ATOM 306 CA ARG A 23 -4.802 8.314 20.205 1.00 0.00 C ATOM 307 C ARG A 23 -4.588 8.883 18.790 1.00 0.00 C ATOM 308 O ARG A 23 -4.171 10.037 18.661 1.00 0.00 O ATOM 309 CB ARG A 23 -3.594 8.610 21.114 1.00 0.00 C ATOM 310 CG ARG A 23 -2.376 7.731 20.788 1.00 0.00 C ATOM 311 CD ARG A 23 -2.329 6.469 21.661 1.00 0.00 C ATOM 312 NE ARG A 23 -1.842 5.288 20.923 1.00 0.00 N ATOM 313 CZ ARG A 23 -1.792 4.064 21.478 1.00 0.00 C ATOM 314 NH1 ARG A 23 -2.233 3.884 22.727 1.00 0.00 N ATOM 315 NH2 ARG A 23 -1.314 3.026 20.799 1.00 0.00 N ATOM 0 H ARG A 23 -4.258 6.293 20.344 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.685 8.821 20.595 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.317 9.659 21.013 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.881 8.455 22.154 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.407 7.444 19.737 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.463 8.308 20.935 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.682 6.649 22.519 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.326 6.264 22.051 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.532 5.404 19.958 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.605 4.673 23.255 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.197 2.957 23.152 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.979 3.152 19.844 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.282 2.104 21.233 1.00 0.00 H new ATOM 329 N GLY A 24 -4.796 8.107 17.715 1.00 0.00 N ATOM 330 CA GLY A 24 -4.390 8.566 16.386 1.00 0.00 C ATOM 331 C GLY A 24 -2.862 8.737 16.325 1.00 0.00 C ATOM 332 O GLY A 24 -2.381 9.672 15.692 1.00 0.00 O ATOM 0 H GLY A 24 -5.231 7.185 17.740 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.713 7.849 15.631 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.878 9.513 16.156 1.00 0.00 H new ATOM 336 N LYS A 25 -2.124 7.874 17.033 1.00 0.00 N ATOM 337 CA LYS A 25 -0.666 7.773 17.189 1.00 0.00 C ATOM 338 C LYS A 25 -0.475 6.260 17.460 1.00 0.00 C ATOM 339 O LYS A 25 -1.350 5.676 18.110 1.00 0.00 O ATOM 340 CB LYS A 25 -0.039 8.643 18.299 1.00 0.00 C ATOM 341 CG LYS A 25 -0.703 9.988 18.607 1.00 0.00 C ATOM 342 CD LYS A 25 -0.373 11.052 17.556 1.00 0.00 C ATOM 343 CE LYS A 25 -1.353 12.234 17.615 1.00 0.00 C ATOM 344 NZ LYS A 25 -2.723 11.837 17.231 1.00 0.00 N ATOM 0 H LYS A 25 -2.588 7.144 17.574 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.150 8.157 16.309 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.026 8.057 19.218 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.999 8.835 18.029 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.784 9.854 18.659 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.378 10.336 19.588 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.643 11.414 17.712 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.403 10.604 16.563 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.364 12.645 18.624 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.006 13.026 16.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.270 12.683 16.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.682 11.189 16.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.183 11.359 18.032 1.00 0.00 H new ATOM 358 N CYS A 26 0.619 5.666 16.954 1.00 0.00 N ATOM 359 CA CYS A 26 0.697 4.232 16.513 1.00 0.00 C ATOM 360 C CYS A 26 -0.020 3.416 17.595 1.00 0.00 C ATOM 361 O CYS A 26 0.375 3.483 18.765 1.00 0.00 O ATOM 362 CB CYS A 26 2.126 3.594 16.315 1.00 0.00 C ATOM 363 SG CYS A 26 2.548 2.330 15.069 1.00 0.00 S ATOM 0 H CYS A 26 1.500 6.165 16.831 1.00 0.00 H new ATOM 0 HA CYS A 26 0.256 4.212 15.516 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.803 4.429 16.135 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.398 3.165 17.279 1.00 0.00 H new