USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 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+ -158:sc= 1.12 (180deg=0.802) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= 1.09 (180deg=0.961) USER MOD Single : A 4 LYS NZ :NH3+ -157:sc= -0.137 (180deg=-0.639) USER MOD Single : A 10 LYS NZ :NH3+ 158:sc= 2.31 (180deg=1.25) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0724 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 -41:sc= 0.668 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 146:sc= 1.03 (180deg=0.403) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.424 -4.522 11.980 1.00 0.00 N ATOM 2 CA CYS A 1 7.004 -3.126 12.159 1.00 0.00 C ATOM 3 C CYS A 1 5.970 -2.975 13.256 1.00 0.00 C ATOM 4 O CYS A 1 5.335 -3.948 13.642 1.00 0.00 O ATOM 5 CB CYS A 1 6.548 -2.447 10.850 1.00 0.00 C ATOM 6 SG CYS A 1 5.828 -3.477 9.549 1.00 0.00 S ATOM 0 H1 CYS A 1 8.355 -4.548 11.518 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.485 -4.988 12.908 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.730 -5.020 11.387 1.00 0.00 H new ATOM 0 HA CYS A 1 7.900 -2.594 12.477 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.816 -1.682 11.111 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.410 -1.932 10.426 1.00 0.00 H new ATOM 13 N LYS A 2 5.975 -1.791 13.865 1.00 0.00 N ATOM 14 CA LYS A 2 5.058 -1.085 14.709 1.00 0.00 C ATOM 15 C LYS A 2 5.449 0.382 14.717 1.00 0.00 C ATOM 16 O LYS A 2 6.544 0.672 14.233 1.00 0.00 O ATOM 17 CB LYS A 2 4.384 -1.931 15.802 1.00 0.00 C ATOM 18 CG LYS A 2 4.003 -1.390 17.166 1.00 0.00 C ATOM 19 CD LYS A 2 5.376 -1.475 17.850 1.00 0.00 C ATOM 20 CE LYS A 2 5.328 -1.155 19.354 1.00 0.00 C ATOM 21 NZ LYS A 2 4.473 -0.002 19.704 1.00 0.00 N ATOM 0 H LYS A 2 6.800 -1.206 13.736 1.00 0.00 H new ATOM 0 HA LYS A 2 4.021 -0.912 14.423 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.468 -2.326 15.362 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.043 -2.780 15.982 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.617 -0.372 17.122 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.246 -1.997 17.663 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.782 -2.477 17.712 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.062 -0.783 17.360 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.969 -2.034 19.889 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.342 -0.960 19.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.600 0.232 20.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.740 0.817 19.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.477 -0.242 19.527 1.00 0.00 H new ATOM 35 N GLY A 3 4.594 1.271 15.206 1.00 0.00 N ATOM 36 CA GLY A 3 5.015 2.635 15.527 1.00 0.00 C ATOM 37 C GLY A 3 5.053 2.642 17.062 1.00 0.00 C ATOM 38 O GLY A 3 4.629 1.643 17.647 1.00 0.00 O ATOM 0 H GLY A 3 3.610 1.077 15.389 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.991 2.866 15.100 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.314 3.374 15.139 1.00 0.00 H new ATOM 42 N LYS A 4 5.526 3.673 17.775 1.00 0.00 N ATOM 43 CA LYS A 4 5.366 3.689 19.224 1.00 0.00 C ATOM 44 C LYS A 4 5.001 5.092 19.674 1.00 0.00 C ATOM 45 O LYS A 4 5.795 6.014 19.504 1.00 0.00 O ATOM 46 CB LYS A 4 6.653 3.192 19.897 1.00 0.00 C ATOM 47 CG LYS A 4 6.374 2.625 21.289 1.00 0.00 C ATOM 48 CD LYS A 4 6.136 3.652 22.405 1.00 0.00 C ATOM 49 CE LYS A 4 5.609 2.956 23.670 1.00 0.00 C ATOM 50 NZ LYS A 4 4.303 2.300 23.442 1.00 0.00 N ATOM 0 H LYS A 4 6.008 4.481 17.382 1.00 0.00 H new ATOM 0 HA LYS A 4 4.560 3.017 19.519 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.116 2.425 19.277 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.365 4.013 19.974 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.499 1.978 21.226 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.216 1.995 21.577 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.065 4.175 22.630 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.420 4.403 22.070 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.334 2.213 24.003 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.511 3.688 24.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.807 2.190 24.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.728 2.884 22.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.455 1.364 23.015 1.00 0.00 H new ATOM 64 N GLY A 5 3.752 5.242 20.129 1.00 0.00 N ATOM 65 CA GLY A 5 2.947 6.448 20.041 1.00 0.00 C ATOM 66 C GLY A 5 3.381 7.295 18.836 1.00 0.00 C ATOM 67 O GLY A 5 3.422 8.519 18.942 1.00 0.00 O ATOM 0 H GLY A 5 3.257 4.480 20.592 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.894 6.184 19.947 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.049 7.029 20.958 1.00 0.00 H new ATOM 71 N ALA A 6 3.765 6.661 17.711 1.00 0.00 N ATOM 72 CA ALA A 6 4.415 7.371 16.631 1.00 0.00 C ATOM 73 C ALA A 6 3.534 8.496 16.077 1.00 0.00 C ATOM 74 O ALA A 6 2.308 8.367 16.112 1.00 0.00 O ATOM 75 CB ALA A 6 4.715 6.335 15.556 1.00 0.00 C ATOM 0 H ALA A 6 3.630 5.664 17.542 1.00 0.00 H new ATOM 0 HA ALA A 6 5.327 7.853 16.985 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.208 6.818 14.713 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.368 5.564 15.966 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.784 5.880 15.219 1.00 0.00 H new ATOM 81 N PRO A 7 4.130 9.566 15.515 1.00 0.00 N ATOM 82 CA PRO A 7 3.425 10.463 14.613 1.00 0.00 C ATOM 83 C PRO A 7 2.898 9.634 13.433 1.00 0.00 C ATOM 84 O PRO A 7 3.573 9.408 12.422 1.00 0.00 O ATOM 85 CB PRO A 7 4.429 11.564 14.219 1.00 0.00 C ATOM 86 CG PRO A 7 5.710 11.321 15.049 1.00 0.00 C ATOM 87 CD PRO A 7 5.551 9.888 15.574 1.00 0.00 C ATOM 0 HA PRO A 7 2.555 10.948 15.056 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.647 11.524 13.152 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.018 12.553 14.424 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.606 11.424 14.438 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.797 12.037 15.866 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.130 9.190 14.969 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.922 9.809 16.596 1.00 0.00 H new ATOM 95 N CYS A 8 1.698 9.095 13.632 1.00 0.00 N ATOM 96 CA CYS A 8 1.130 8.083 12.787 1.00 0.00 C ATOM 97 C CYS A 8 0.472 8.705 11.582 1.00 0.00 C ATOM 98 O CYS A 8 0.249 9.908 11.470 1.00 0.00 O ATOM 99 CB CYS A 8 0.084 7.270 13.533 1.00 0.00 C ATOM 100 SG CYS A 8 -1.623 7.871 13.435 1.00 0.00 S ATOM 0 H CYS A 8 1.091 9.365 14.406 1.00 0.00 H new ATOM 0 HA CYS A 8 1.945 7.431 12.474 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.109 6.249 13.152 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.371 7.226 14.584 1.00 0.00 H new ATOM 105 N ARG A 9 0.224 7.804 10.653 1.00 0.00 N ATOM 106 CA ARG A 9 -0.045 8.073 9.276 1.00 0.00 C ATOM 107 C ARG A 9 -1.177 7.061 9.103 1.00 0.00 C ATOM 108 O ARG A 9 -0.942 5.970 8.597 1.00 0.00 O ATOM 109 CB ARG A 9 1.298 7.811 8.556 1.00 0.00 C ATOM 110 CG ARG A 9 2.451 8.510 9.327 1.00 0.00 C ATOM 111 CD ARG A 9 3.867 8.317 8.769 1.00 0.00 C ATOM 112 NE ARG A 9 4.362 6.947 9.009 1.00 0.00 N ATOM 113 CZ ARG A 9 4.503 6.345 10.209 1.00 0.00 C ATOM 114 NH1 ARG A 9 4.404 7.002 11.372 1.00 0.00 N ATOM 115 NH2 ARG A 9 4.697 5.028 10.276 1.00 0.00 N ATOM 0 H ARG A 9 0.206 6.806 10.864 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.349 9.052 8.906 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.486 6.739 8.495 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.252 8.185 7.533 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.240 9.579 9.359 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.439 8.152 10.356 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.868 8.523 7.699 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.543 9.035 9.233 1.00 0.00 H new ATOM 0 HE ARG A 9 4.623 6.402 8.187 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.214 8.004 11.377 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.519 6.500 12.253 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.739 4.475 9.420 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.803 4.574 11.183 1.00 0.00 H new ATOM 129 N LYS A 10 -2.339 7.372 9.713 1.00 0.00 N ATOM 130 CA LYS A 10 -3.311 6.378 10.245 1.00 0.00 C ATOM 131 C LYS A 10 -3.471 5.146 9.357 1.00 0.00 C ATOM 132 O LYS A 10 -3.101 4.024 9.705 1.00 0.00 O ATOM 133 CB LYS A 10 -4.641 7.098 10.584 1.00 0.00 C ATOM 134 CG LYS A 10 -5.092 6.987 12.054 1.00 0.00 C ATOM 135 CD LYS A 10 -6.341 7.858 12.256 1.00 0.00 C ATOM 136 CE LYS A 10 -6.681 8.061 13.737 1.00 0.00 C ATOM 137 NZ LYS A 10 -7.092 6.818 14.411 1.00 0.00 N ATOM 0 H LYS A 10 -2.639 8.336 9.855 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.913 5.960 11.170 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.539 8.153 10.331 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.428 6.692 9.948 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.311 5.949 12.304 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.293 7.313 12.720 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.183 8.829 11.786 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.189 7.394 11.752 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.813 8.475 14.249 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.482 8.795 13.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.950 6.916 15.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.097 6.634 14.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.520 6.025 14.056 1.00 0.00 H new ATOM 151 N THR A 11 -4.029 5.398 8.195 1.00 0.00 N ATOM 152 CA THR A 11 -4.332 4.418 7.163 1.00 0.00 C ATOM 153 C THR A 11 -3.107 3.658 6.628 1.00 0.00 C ATOM 154 O THR A 11 -3.285 2.555 6.119 1.00 0.00 O ATOM 155 CB THR A 11 -5.093 5.132 6.038 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.494 6.391 5.786 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.546 5.380 6.451 1.00 0.00 C ATOM 0 H THR A 11 -4.301 6.343 7.924 1.00 0.00 H new ATOM 0 HA THR A 11 -4.947 3.639 7.613 1.00 0.00 H new ATOM 0 HB THR A 11 -5.060 4.502 5.149 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.979 6.846 5.066 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.073 5.887 5.643 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.033 4.427 6.660 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.569 6.002 7.345 1.00 0.00 H new ATOM 165 N MET A 12 -1.887 4.209 6.714 1.00 0.00 N ATOM 166 CA MET A 12 -0.682 3.589 6.146 1.00 0.00 C ATOM 167 C MET A 12 0.125 2.807 7.205 1.00 0.00 C ATOM 168 O MET A 12 1.352 2.885 7.226 1.00 0.00 O ATOM 169 CB MET A 12 0.205 4.606 5.345 1.00 0.00 C ATOM 170 CG MET A 12 -0.312 5.118 3.978 1.00 0.00 C ATOM 171 SD MET A 12 0.745 6.398 3.252 1.00 0.00 S ATOM 172 CE MET A 12 -0.192 6.784 1.757 1.00 0.00 C ATOM 0 H MET A 12 -1.709 5.098 7.180 1.00 0.00 H new ATOM 0 HA MET A 12 -1.030 2.857 5.417 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.373 5.474 5.983 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.176 4.140 5.179 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.384 4.279 3.286 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.319 5.515 4.103 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.326 7.560 1.193 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.283 5.888 1.143 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.186 7.138 2.032 1.00 0.00 H new ATOM 182 N TYR A 13 -0.538 1.973 8.024 1.00 0.00 N ATOM 183 CA TYR A 13 0.083 0.759 8.579 1.00 0.00 C ATOM 184 C TYR A 13 1.284 1.106 9.491 1.00 0.00 C ATOM 185 O TYR A 13 2.319 0.442 9.486 1.00 0.00 O ATOM 186 CB TYR A 13 0.362 -0.234 7.441 1.00 0.00 C ATOM 187 CG TYR A 13 -0.745 -1.234 7.124 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.022 -0.735 6.865 1.00 0.00 C ATOM 189 CD2 TYR A 13 -0.514 -2.608 6.933 1.00 0.00 C ATOM 190 CE1 TYR A 13 -3.113 -1.591 6.659 1.00 0.00 C ATOM 191 CE2 TYR A 13 -1.592 -3.483 6.707 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.902 -2.978 6.619 1.00 0.00 C ATOM 193 OH TYR A 13 -3.953 -3.819 6.411 1.00 0.00 O ATOM 0 H TYR A 13 -1.504 2.118 8.316 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.601 0.245 9.254 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.577 0.335 6.537 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.265 -0.792 7.689 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.173 0.334 6.822 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.495 -2.993 6.960 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.107 -1.187 6.532 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.414 -4.543 6.601 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.635 -4.746 6.411 1.00 0.00 H new ATOM 203 N ASP A 14 1.126 2.146 10.320 1.00 0.00 N ATOM 204 CA ASP A 14 2.201 2.650 11.202 1.00 0.00 C ATOM 205 C ASP A 14 2.686 1.592 12.219 1.00 0.00 C ATOM 206 O ASP A 14 3.874 1.316 12.358 1.00 0.00 O ATOM 207 CB ASP A 14 1.767 4.000 11.791 1.00 0.00 C ATOM 208 CG ASP A 14 2.623 4.406 12.979 1.00 0.00 C ATOM 209 OD1 ASP A 14 3.764 4.857 12.714 1.00 0.00 O ATOM 210 OD2 ASP A 14 2.113 4.293 14.111 1.00 0.00 O ATOM 0 H ASP A 14 0.252 2.665 10.402 1.00 0.00 H new ATOM 0 HA ASP A 14 3.105 2.840 10.623 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.829 4.768 11.020 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.723 3.942 12.100 1.00 0.00 H new ATOM 215 N CYS A 15 1.740 0.892 12.833 1.00 0.00 N ATOM 216 CA CYS A 15 1.775 -0.240 13.792 1.00 0.00 C ATOM 217 C CYS A 15 1.970 -1.552 13.045 1.00 0.00 C ATOM 218 O CYS A 15 1.364 -2.586 13.324 1.00 0.00 O ATOM 219 CB CYS A 15 0.372 -0.249 14.342 1.00 0.00 C ATOM 220 SG CYS A 15 -0.048 1.180 15.366 1.00 0.00 S ATOM 0 H CYS A 15 0.767 1.137 12.647 1.00 0.00 H new ATOM 0 HA CYS A 15 2.568 -0.139 14.533 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.330 -0.301 13.509 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.234 -1.155 14.932 1.00 0.00 H new ATOM 225 N CYS A 16 2.780 -1.434 12.014 1.00 0.00 N ATOM 226 CA CYS A 16 3.064 -2.373 10.901 1.00 0.00 C ATOM 227 C CYS A 16 1.815 -2.708 10.067 1.00 0.00 C ATOM 228 O CYS A 16 1.940 -3.075 8.905 1.00 0.00 O ATOM 229 CB CYS A 16 3.457 -3.768 11.441 1.00 0.00 C ATOM 230 SG CYS A 16 4.619 -4.819 10.547 1.00 0.00 S ATOM 0 H CYS A 16 3.330 -0.582 11.905 1.00 0.00 H new ATOM 0 HA CYS A 16 3.839 -1.869 10.324 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.865 -3.620 12.441 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.535 -4.337 11.555 1.00 0.00 H new ATOM 235 N SER A 17 0.645 -2.753 10.720 1.00 0.00 N ATOM 236 CA SER A 17 -0.465 -3.617 10.348 1.00 0.00 C ATOM 237 C SER A 17 -1.827 -3.013 10.664 1.00 0.00 C ATOM 238 O SER A 17 -2.287 -2.073 10.019 1.00 0.00 O ATOM 239 CB SER A 17 -0.218 -4.986 11.009 1.00 0.00 C ATOM 240 OG SER A 17 -0.075 -4.845 12.416 1.00 0.00 O ATOM 0 H SER A 17 0.448 -2.175 11.537 1.00 0.00 H new ATOM 0 HA SER A 17 -0.500 -3.740 9.266 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.048 -5.657 10.788 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.680 -5.441 10.591 1.00 0.00 H new ATOM 0 HG SER A 17 0.465 -4.051 12.612 1.00 0.00 H new ATOM 246 N GLY A 18 -2.439 -3.577 11.695 1.00 0.00 N ATOM 247 CA GLY A 18 -3.562 -2.970 12.390 1.00 0.00 C ATOM 248 C GLY A 18 -2.991 -1.687 12.965 1.00 0.00 C ATOM 249 O GLY A 18 -1.803 -1.664 13.255 1.00 0.00 O ATOM 0 H GLY A 18 -2.165 -4.482 12.077 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.390 -2.768 11.710 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.945 -3.623 13.174 1.00 0.00 H new ATOM 253 N SER A 19 -3.773 -0.623 13.092 1.00 0.00 N ATOM 254 CA SER A 19 -3.218 0.723 12.984 1.00 0.00 C ATOM 255 C SER A 19 -3.618 1.645 14.140 1.00 0.00 C ATOM 256 O SER A 19 -4.626 1.404 14.798 1.00 0.00 O ATOM 257 CB SER A 19 -3.717 1.248 11.619 1.00 0.00 C ATOM 258 OG SER A 19 -5.040 0.793 11.382 1.00 0.00 O ATOM 0 H SER A 19 -4.777 -0.661 13.267 1.00 0.00 H new ATOM 0 HA SER A 19 -2.130 0.701 13.046 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.690 2.338 11.606 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.056 0.904 10.823 1.00 0.00 H new ATOM 0 HG SER A 19 -5.352 1.130 10.516 1.00 0.00 H new ATOM 264 N CYS A 20 -2.818 2.705 14.362 1.00 0.00 N ATOM 265 CA CYS A 20 -3.199 3.984 14.976 1.00 0.00 C ATOM 266 C CYS A 20 -4.698 4.148 15.249 1.00 0.00 C ATOM 267 O CYS A 20 -5.428 4.740 14.458 1.00 0.00 O ATOM 268 CB CYS A 20 -2.709 5.069 14.021 1.00 0.00 C ATOM 269 SG CYS A 20 -2.632 6.679 14.804 1.00 0.00 S ATOM 0 H CYS A 20 -1.832 2.687 14.101 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.745 4.044 15.965 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.721 4.802 13.647 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.374 5.118 13.159 1.00 0.00 H new ATOM 274 N GLY A 21 -5.137 3.624 16.390 1.00 0.00 N ATOM 275 CA GLY A 21 -6.532 3.677 16.849 1.00 0.00 C ATOM 276 C GLY A 21 -6.926 5.088 17.380 1.00 0.00 C ATOM 277 O GLY A 21 -6.349 6.081 16.923 1.00 0.00 O ATOM 0 H GLY A 21 -4.521 3.137 17.041 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.193 3.403 16.027 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.681 2.940 17.638 1.00 0.00 H new ATOM 281 N ARG A 22 -7.919 5.253 18.284 1.00 0.00 N ATOM 282 CA ARG A 22 -8.477 6.573 18.578 1.00 0.00 C ATOM 283 C ARG A 22 -7.466 7.548 19.191 1.00 0.00 C ATOM 284 O ARG A 22 -7.672 8.758 19.128 1.00 0.00 O ATOM 285 CB ARG A 22 -9.715 6.456 19.490 1.00 0.00 C ATOM 286 CG ARG A 22 -10.979 7.146 18.948 1.00 0.00 C ATOM 287 CD ARG A 22 -10.809 8.634 18.596 1.00 0.00 C ATOM 288 NE ARG A 22 -10.431 8.809 17.181 1.00 0.00 N ATOM 289 CZ ARG A 22 -9.579 9.700 16.646 1.00 0.00 C ATOM 290 NH1 ARG A 22 -8.762 10.425 17.412 1.00 0.00 N ATOM 291 NH2 ARG A 22 -9.532 9.837 15.322 1.00 0.00 N ATOM 0 H ARG A 22 -8.341 4.490 18.813 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.768 6.990 17.614 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.934 5.400 19.649 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.474 6.882 20.464 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.311 6.613 18.057 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.772 7.052 19.690 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.740 9.166 18.795 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.046 9.077 19.236 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.875 8.170 16.522 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.776 10.309 18.425 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.123 11.096 16.984 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.138 9.270 14.729 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.890 10.509 14.901 1.00 0.00 H new ATOM 305 N ARG A 23 -6.383 7.056 19.801 1.00 0.00 N ATOM 306 CA ARG A 23 -5.411 7.936 20.440 1.00 0.00 C ATOM 307 C ARG A 23 -4.573 8.752 19.441 1.00 0.00 C ATOM 308 O ARG A 23 -3.726 9.536 19.875 1.00 0.00 O ATOM 309 CB ARG A 23 -4.556 7.155 21.448 1.00 0.00 C ATOM 310 CG ARG A 23 -3.458 6.295 20.811 1.00 0.00 C ATOM 311 CD ARG A 23 -2.809 5.428 21.895 1.00 0.00 C ATOM 312 NE ARG A 23 -1.553 4.824 21.424 1.00 0.00 N ATOM 313 CZ ARG A 23 -0.350 4.848 22.026 1.00 0.00 C ATOM 314 NH1 ARG A 23 -0.089 5.654 23.059 1.00 0.00 N ATOM 315 NH2 ARG A 23 0.600 4.036 21.562 1.00 0.00 N ATOM 0 H ARG A 23 -6.162 6.062 19.863 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.973 8.686 20.996 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.094 7.861 22.138 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.208 6.512 22.039 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.880 5.665 20.028 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.709 6.931 20.339 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.613 6.035 22.779 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.501 4.642 22.196 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.600 4.327 20.534 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.813 6.277 23.415 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.835 5.646 23.491 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.404 3.421 20.773 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.523 4.030 21.996 1.00 0.00 H new ATOM 329 N GLY A 24 -4.781 8.568 18.127 1.00 0.00 N ATOM 330 CA GLY A 24 -4.146 9.390 17.087 1.00 0.00 C ATOM 331 C GLY A 24 -2.639 9.153 17.002 1.00 0.00 C ATOM 332 O GLY A 24 -1.900 9.998 16.504 1.00 0.00 O ATOM 0 H GLY A 24 -5.396 7.843 17.757 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.602 9.167 16.122 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.335 10.443 17.293 1.00 0.00 H new ATOM 336 N LYS A 25 -2.187 8.010 17.523 1.00 0.00 N ATOM 337 CA LYS A 25 -0.806 7.544 17.599 1.00 0.00 C ATOM 338 C LYS A 25 -0.909 6.011 17.808 1.00 0.00 C ATOM 339 O LYS A 25 -1.992 5.544 18.166 1.00 0.00 O ATOM 340 CB LYS A 25 0.019 8.264 18.691 1.00 0.00 C ATOM 341 CG LYS A 25 -0.358 9.725 18.981 1.00 0.00 C ATOM 342 CD LYS A 25 0.385 10.232 20.219 1.00 0.00 C ATOM 343 CE LYS A 25 -0.572 10.863 21.245 1.00 0.00 C ATOM 344 NZ LYS A 25 -1.666 9.947 21.627 1.00 0.00 N ATOM 0 H LYS A 25 -2.831 7.335 17.935 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.253 7.779 16.689 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.073 7.697 19.618 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.069 8.233 18.401 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.112 10.348 18.121 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.434 9.806 19.136 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.922 9.405 20.684 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.131 10.968 19.919 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.011 11.147 22.135 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.995 11.778 20.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.915 10.101 22.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.497 10.131 21.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.357 8.963 21.495 1.00 0.00 H new ATOM 358 N CYS A 26 0.162 5.253 17.519 1.00 0.00 N ATOM 359 CA CYS A 26 0.155 3.760 17.341 1.00 0.00 C ATOM 360 C CYS A 26 -0.893 3.083 18.244 1.00 0.00 C ATOM 361 O CYS A 26 -0.788 3.160 19.467 1.00 0.00 O ATOM 362 CB CYS A 26 1.467 2.908 17.562 1.00 0.00 C ATOM 363 SG CYS A 26 1.202 1.168 17.053 1.00 0.00 S ATOM 0 H CYS A 26 1.091 5.657 17.396 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.041 3.742 16.269 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.288 3.339 16.988 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.758 2.945 18.612 1.00 0.00 H new HETATM 368 N NH2 A 27 -1.896 2.400 17.694 1.00 0.00 N TER 371 NH2 A 27