USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -39:sc= 0.0437 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00989 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 34:sc= 0.381 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.630 9.395 -17.514 1.00 0.00 N ATOM 2 CA SER A 1 25.932 10.635 -16.776 1.00 0.00 C ATOM 3 C SER A 1 27.345 11.122 -17.163 1.00 0.00 C ATOM 4 O SER A 1 28.312 10.356 -17.063 1.00 0.00 O ATOM 5 CB SER A 1 25.848 10.368 -15.269 1.00 0.00 C ATOM 6 OG SER A 1 24.526 9.994 -14.904 1.00 0.00 O ATOM 0 H1 SER A 1 24.679 9.061 -17.258 1.00 0.00 H new ATOM 0 H2 SER A 1 25.668 9.582 -18.536 1.00 0.00 H new ATOM 0 H3 SER A 1 26.330 8.666 -17.269 1.00 0.00 H new ATOM 0 HA SER A 1 25.208 11.408 -17.032 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.545 9.577 -14.994 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.145 11.260 -14.718 1.00 0.00 H new ATOM 0 HG SER A 1 24.488 9.825 -13.939 1.00 0.00 H new ATOM 14 N LYS A 2 27.439 12.398 -17.600 1.00 0.00 N ATOM 15 CA LYS A 2 28.716 13.053 -18.026 1.00 0.00 C ATOM 16 C LYS A 2 28.711 14.533 -17.557 1.00 0.00 C ATOM 17 O LYS A 2 27.714 15.227 -17.791 1.00 0.00 O ATOM 18 CB LYS A 2 29.043 12.901 -19.546 1.00 0.00 C ATOM 19 CG LYS A 2 28.070 13.434 -20.648 1.00 0.00 C ATOM 20 CD LYS A 2 28.511 13.262 -22.122 1.00 0.00 C ATOM 21 CE LYS A 2 28.226 11.894 -22.778 1.00 0.00 C ATOM 22 NZ LYS A 2 28.671 11.885 -24.180 1.00 0.00 N ATOM 0 H LYS A 2 26.630 13.015 -17.671 1.00 0.00 H new ATOM 0 HA LYS A 2 29.534 12.524 -17.537 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.006 13.384 -19.713 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.183 11.837 -19.735 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.110 12.934 -20.522 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.903 14.496 -20.467 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.020 14.033 -22.716 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.583 13.450 -22.180 1.00 0.00 H new ATOM 0 HE2 LYS A 2 28.737 11.106 -22.224 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.159 11.677 -22.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.470 10.956 -24.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.165 12.623 -24.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.694 12.070 -24.221 1.00 0.00 H new ATOM 36 N TYR A 3 29.822 15.001 -16.934 1.00 0.00 N ATOM 37 CA TYR A 3 29.942 16.387 -16.406 1.00 0.00 C ATOM 38 C TYR A 3 30.350 17.376 -17.520 1.00 0.00 C ATOM 39 O TYR A 3 31.303 17.059 -18.239 1.00 0.00 O ATOM 40 CB TYR A 3 30.927 16.495 -15.213 1.00 0.00 C ATOM 41 CG TYR A 3 32.437 16.209 -15.417 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.913 14.907 -15.404 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.335 17.254 -15.612 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.264 14.661 -15.555 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.682 16.999 -15.773 1.00 0.00 C ATOM 46 CZ TYR A 3 35.147 15.703 -15.740 1.00 0.00 C ATOM 47 OH TYR A 3 36.485 15.451 -15.892 1.00 0.00 O ATOM 0 H TYR A 3 30.656 14.433 -16.783 1.00 0.00 H new ATOM 0 HA TYR A 3 28.953 16.655 -16.035 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.841 17.506 -14.814 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.572 15.815 -14.439 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.226 14.083 -15.276 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.975 18.272 -15.638 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.631 13.646 -15.528 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.372 17.816 -15.925 1.00 0.00 H new ATOM 0 HH TYR A 3 36.965 16.297 -16.013 1.00 0.00 H new ATOM 57 N GLU A 4 29.697 18.552 -17.596 1.00 0.00 N ATOM 58 CA GLU A 4 30.177 19.674 -18.449 1.00 0.00 C ATOM 59 C GLU A 4 30.391 20.808 -17.416 1.00 0.00 C ATOM 60 O GLU A 4 29.412 21.459 -17.038 1.00 0.00 O ATOM 61 CB GLU A 4 29.209 19.856 -19.652 1.00 0.00 C ATOM 62 CG GLU A 4 29.379 21.105 -20.537 1.00 0.00 C ATOM 63 CD GLU A 4 28.472 21.078 -21.760 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.713 20.257 -22.671 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.514 21.879 -21.816 1.00 0.00 O ATOM 0 H GLU A 4 28.840 18.756 -17.083 1.00 0.00 H new ATOM 0 HA GLU A 4 31.116 19.563 -18.991 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.304 18.979 -20.292 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.191 19.859 -19.263 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.163 21.996 -19.948 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.417 21.180 -20.860 1.00 0.00 H new ATOM 72 N TYR A 5 31.656 20.982 -16.952 1.00 0.00 N ATOM 73 CA TYR A 5 32.021 21.994 -15.930 1.00 0.00 C ATOM 74 C TYR A 5 32.952 22.986 -16.620 1.00 0.00 C ATOM 75 O TYR A 5 33.981 22.607 -17.191 1.00 0.00 O ATOM 76 CB TYR A 5 32.591 21.375 -14.612 1.00 0.00 C ATOM 77 CG TYR A 5 34.067 20.933 -14.348 1.00 0.00 C ATOM 78 CD1 TYR A 5 34.917 20.466 -15.342 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.593 21.109 -13.068 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.268 20.297 -15.094 1.00 0.00 C ATOM 81 CE2 TYR A 5 35.943 20.952 -12.826 1.00 0.00 C ATOM 82 CZ TYR A 5 36.781 20.544 -13.840 1.00 0.00 C ATOM 83 OH TYR A 5 38.125 20.415 -13.609 1.00 0.00 O ATOM 0 H TYR A 5 32.448 20.426 -17.275 1.00 0.00 H new ATOM 0 HA TYR A 5 31.134 22.514 -15.567 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.359 22.096 -13.828 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.984 20.490 -14.420 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.520 20.232 -16.319 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.934 21.372 -12.254 1.00 0.00 H new ATOM 0 HE1 TYR A 5 36.923 19.970 -15.888 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.342 21.149 -11.842 1.00 0.00 H new ATOM 0 HH TYR A 5 38.318 20.627 -12.672 1.00 0.00 H new ATOM 93 N THR A 6 32.508 24.244 -16.567 1.00 0.00 N ATOM 94 CA THR A 6 33.092 25.349 -17.362 1.00 0.00 C ATOM 95 C THR A 6 33.897 26.243 -16.378 1.00 0.00 C ATOM 96 O THR A 6 33.367 26.629 -15.327 1.00 0.00 O ATOM 97 CB THR A 6 31.928 26.091 -18.087 1.00 0.00 C ATOM 98 OG1 THR A 6 30.940 25.188 -18.584 1.00 0.00 O ATOM 99 CG2 THR A 6 32.377 26.878 -19.316 1.00 0.00 C ATOM 0 H THR A 6 31.732 24.535 -15.973 1.00 0.00 H new ATOM 0 HA THR A 6 33.779 25.013 -18.139 1.00 0.00 H new ATOM 0 HB THR A 6 31.537 26.755 -17.316 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.229 25.694 -19.029 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.515 27.368 -19.769 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.108 27.630 -19.019 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.829 26.198 -20.038 1.00 0.00 H new ATOM 107 N ILE A 7 35.153 26.573 -16.748 1.00 0.00 N ATOM 108 CA ILE A 7 36.127 27.203 -15.817 1.00 0.00 C ATOM 109 C ILE A 7 36.735 28.325 -16.751 1.00 0.00 C ATOM 110 O ILE A 7 37.638 27.928 -17.500 1.00 0.00 O ATOM 111 CB ILE A 7 37.123 26.156 -15.131 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.472 24.968 -14.314 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.121 26.854 -14.168 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.961 23.762 -15.096 1.00 0.00 C ATOM 0 H ILE A 7 35.521 26.415 -17.686 1.00 0.00 H new ATOM 0 HA ILE A 7 35.718 27.631 -14.902 1.00 0.00 H new ATOM 0 HB ILE A 7 37.606 25.720 -16.005 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.210 24.612 -13.595 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.638 25.373 -13.741 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.779 26.108 -13.723 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.717 27.578 -14.724 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.569 27.366 -13.380 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.543 23.031 -14.404 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.189 24.083 -15.796 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.785 23.310 -15.647 1.00 0.00 H new ATOM 140 N SER A 9 37.744 30.461 -19.918 1.00 0.00 N ATOM 141 CA SER A 9 37.562 30.186 -21.366 1.00 0.00 C ATOM 142 C SER A 9 37.152 28.739 -21.761 1.00 0.00 C ATOM 143 O SER A 9 36.690 28.584 -22.898 1.00 0.00 O ATOM 144 CB SER A 9 38.867 30.562 -22.085 1.00 0.00 C ATOM 145 OG SER A 9 39.939 29.728 -21.661 1.00 0.00 O ATOM 0 HA SER A 9 36.708 30.790 -21.671 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.733 30.469 -23.163 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.111 31.605 -21.883 1.00 0.00 H new ATOM 0 HG SER A 9 39.861 29.559 -20.699 1.00 0.00 H new ATOM 151 N TYR A 10 37.344 27.709 -20.895 1.00 0.00 N ATOM 152 CA TYR A 10 37.187 26.282 -21.283 1.00 0.00 C ATOM 153 C TYR A 10 35.810 25.727 -20.841 1.00 0.00 C ATOM 154 O TYR A 10 35.365 25.993 -19.718 1.00 0.00 O ATOM 155 CB TYR A 10 38.331 25.449 -20.623 1.00 0.00 C ATOM 156 CG TYR A 10 39.585 25.244 -21.491 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.656 24.164 -22.367 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.683 26.083 -21.365 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.804 23.916 -23.086 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.831 25.829 -22.088 1.00 0.00 C ATOM 161 CZ TYR A 10 41.895 24.749 -22.947 1.00 0.00 C ATOM 162 OH TYR A 10 43.043 24.500 -23.651 1.00 0.00 O ATOM 0 H TYR A 10 37.609 27.842 -19.919 1.00 0.00 H new ATOM 0 HA TYR A 10 37.244 26.206 -22.369 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.628 25.941 -19.697 1.00 0.00 H new ATOM 0 HB3 TYR A 10 37.934 24.471 -20.351 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.802 23.514 -22.484 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.639 26.934 -20.702 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.850 23.071 -23.757 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.686 26.480 -21.981 1.00 0.00 H new ATOM 0 HH TYR A 10 43.712 25.183 -23.437 1.00 0.00 H new ATOM 172 N THR A 11 35.215 24.884 -21.718 1.00 0.00 N ATOM 173 CA THR A 11 34.054 24.029 -21.392 1.00 0.00 C ATOM 174 C THR A 11 34.730 22.633 -21.301 1.00 0.00 C ATOM 175 O THR A 11 35.076 22.045 -22.335 1.00 0.00 O ATOM 176 CB THR A 11 32.983 24.189 -22.511 1.00 0.00 C ATOM 177 OG1 THR A 11 32.752 25.562 -22.817 1.00 0.00 O ATOM 178 CG2 THR A 11 31.606 23.598 -22.187 1.00 0.00 C ATOM 0 H THR A 11 35.533 24.779 -22.682 1.00 0.00 H new ATOM 0 HA THR A 11 33.502 24.254 -20.479 1.00 0.00 H new ATOM 0 HB THR A 11 33.417 23.636 -23.344 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.077 25.630 -23.524 1.00 0.00 H new ATOM 0 HG21 THR A 11 30.933 23.761 -23.029 1.00 0.00 H new ATOM 0 HG22 THR A 11 31.704 22.528 -22.002 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.201 24.084 -21.299 1.00 0.00 H new ATOM 186 N PHE A 12 34.971 22.169 -20.053 1.00 0.00 N ATOM 187 CA PHE A 12 35.687 20.884 -19.797 1.00 0.00 C ATOM 188 C PHE A 12 34.567 19.815 -19.634 1.00 0.00 C ATOM 189 O PHE A 12 33.833 19.850 -18.636 1.00 0.00 O ATOM 190 CB PHE A 12 36.574 20.940 -18.534 1.00 0.00 C ATOM 191 CG PHE A 12 37.870 21.771 -18.579 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.065 21.195 -18.997 1.00 0.00 C ATOM 193 CD2 PHE A 12 37.902 23.038 -18.009 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.263 21.859 -18.809 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.102 23.683 -17.799 1.00 0.00 C ATOM 196 CZ PHE A 12 40.281 23.095 -18.195 1.00 0.00 C ATOM 0 H PHE A 12 34.684 22.659 -19.206 1.00 0.00 H new ATOM 0 HA PHE A 12 36.368 20.655 -20.616 1.00 0.00 H new ATOM 0 HB2 PHE A 12 35.963 21.324 -17.717 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.846 19.917 -18.275 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.057 20.224 -19.471 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.978 23.522 -17.728 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.186 21.410 -19.143 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.117 24.652 -17.323 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.220 23.600 -18.025 1.00 0.00 H new ATOM 206 N ARG A 13 34.441 18.892 -20.613 1.00 0.00 N ATOM 207 CA ARG A 13 33.268 17.973 -20.719 1.00 0.00 C ATOM 208 C ARG A 13 33.801 16.517 -20.833 1.00 0.00 C ATOM 209 O ARG A 13 34.549 16.235 -21.776 1.00 0.00 O ATOM 210 CB ARG A 13 32.252 18.340 -21.865 1.00 0.00 C ATOM 211 CG ARG A 13 32.187 19.756 -22.507 1.00 0.00 C ATOM 212 CD ARG A 13 33.161 20.052 -23.667 1.00 0.00 C ATOM 213 NE ARG A 13 32.697 19.483 -24.964 1.00 0.00 N ATOM 214 CZ ARG A 13 33.409 19.422 -26.119 1.00 0.00 C ATOM 215 NH1 ARG A 13 34.662 19.865 -26.299 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.812 18.874 -27.161 1.00 0.00 N ATOM 0 H ARG A 13 35.136 18.757 -21.347 1.00 0.00 H new ATOM 0 HA ARG A 13 32.670 18.082 -19.814 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.433 17.638 -22.678 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.256 18.128 -21.477 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.172 19.916 -22.870 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.364 20.491 -21.722 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.281 21.131 -23.770 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.142 19.644 -23.426 1.00 0.00 H new ATOM 0 HE ARG A 13 31.751 19.102 -24.986 1.00 0.00 H new ATOM 0 HH11 ARG A 13 35.167 20.295 -25.524 1.00 0.00 H new ATOM 0 HH12 ARG A 13 35.110 19.772 -27.211 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.859 18.521 -27.075 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.304 18.804 -28.052 1.00 0.00 H new ATOM 230 N GLY A 14 33.403 15.635 -19.887 1.00 0.00 N ATOM 231 CA GLY A 14 33.871 14.225 -19.835 1.00 0.00 C ATOM 232 C GLY A 14 33.102 13.264 -18.843 1.00 0.00 C ATOM 233 O GLY A 14 32.295 13.823 -18.088 1.00 0.00 O ATOM 0 H GLY A 14 32.751 15.876 -19.140 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.803 13.805 -20.839 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.926 14.225 -19.561 1.00 0.00 H new ATOM 237 N PRO A 15 33.267 11.881 -18.755 1.00 0.00 N ATOM 238 CA PRO A 15 32.433 11.025 -17.857 1.00 0.00 C ATOM 239 C PRO A 15 32.892 11.034 -16.358 1.00 0.00 C ATOM 240 O PRO A 15 34.035 11.396 -16.055 1.00 0.00 O ATOM 241 CB PRO A 15 32.495 9.652 -18.556 1.00 0.00 C ATOM 242 CG PRO A 15 33.865 9.590 -19.210 1.00 0.00 C ATOM 243 CD PRO A 15 34.109 11.032 -19.648 1.00 0.00 C ATOM 0 HA PRO A 15 31.410 11.383 -17.745 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.365 8.841 -17.840 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.702 9.553 -19.297 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.629 9.246 -18.512 1.00 0.00 H new ATOM 0 HG3 PRO A 15 33.876 8.905 -20.057 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.163 11.295 -19.556 1.00 0.00 H new ATOM 0 HD3 PRO A 15 33.835 11.174 -20.693 1.00 0.00 H new ATOM 251 N GLY A 16 31.965 10.632 -15.458 1.00 0.00 N ATOM 252 CA GLY A 16 32.187 10.575 -13.990 1.00 0.00 C ATOM 253 C GLY A 16 31.950 11.950 -13.347 1.00 0.00 C ATOM 254 O GLY A 16 32.882 12.759 -13.367 1.00 0.00 O ATOM 0 H GLY A 16 31.029 10.334 -15.732 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.516 9.840 -13.545 1.00 0.00 H new ATOM 0 HA3 GLY A 16 33.205 10.243 -13.784 1.00 0.00 H new ATOM 258 N CYS A 17 30.730 12.192 -12.820 1.00 0.00 N ATOM 259 CA CYS A 17 30.276 13.549 -12.411 1.00 0.00 C ATOM 260 C CYS A 17 30.262 13.762 -10.842 1.00 0.00 C ATOM 261 O CYS A 17 29.198 13.510 -10.260 1.00 0.00 O ATOM 262 CB CYS A 17 29.004 13.878 -13.195 1.00 0.00 C ATOM 263 SG CYS A 17 27.492 13.193 -12.517 1.00 0.00 S ATOM 0 H CYS A 17 30.034 11.463 -12.665 1.00 0.00 H new ATOM 0 HA CYS A 17 31.003 14.313 -12.688 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.900 14.962 -13.250 1.00 0.00 H new ATOM 0 HB3 CYS A 17 29.122 13.516 -14.216 1.00 0.00 H new ATOM 268 N PRO A 18 31.342 14.258 -10.119 1.00 0.00 N ATOM 269 CA PRO A 18 31.266 14.621 -8.673 1.00 0.00 C ATOM 270 C PRO A 18 30.706 16.070 -8.412 1.00 0.00 C ATOM 271 O PRO A 18 30.430 16.815 -9.361 1.00 0.00 O ATOM 272 CB PRO A 18 32.734 14.355 -8.252 1.00 0.00 C ATOM 273 CG PRO A 18 33.618 14.732 -9.438 1.00 0.00 C ATOM 274 CD PRO A 18 32.737 14.389 -10.631 1.00 0.00 C ATOM 0 HA PRO A 18 30.548 14.056 -8.079 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.996 14.945 -7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.874 13.308 -7.985 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.887 15.788 -9.423 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.549 14.166 -9.446 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.797 15.168 -11.391 1.00 0.00 H new ATOM 0 HD3 PRO A 18 33.065 13.461 -11.099 1.00 0.00 H new ATOM 282 N THR A 19 30.583 16.454 -7.114 1.00 0.00 N ATOM 283 CA THR A 19 30.301 17.850 -6.658 1.00 0.00 C ATOM 284 C THR A 19 31.508 18.799 -6.915 1.00 0.00 C ATOM 285 O THR A 19 32.660 18.358 -6.812 1.00 0.00 O ATOM 286 CB THR A 19 29.972 17.881 -5.132 1.00 0.00 C ATOM 287 OG1 THR A 19 30.825 17.028 -4.374 1.00 0.00 O ATOM 288 CG2 THR A 19 28.521 17.609 -4.770 1.00 0.00 C ATOM 0 H THR A 19 30.678 15.796 -6.340 1.00 0.00 H new ATOM 0 HA THR A 19 29.444 18.196 -7.235 1.00 0.00 H new ATOM 0 HB THR A 19 30.161 18.920 -4.862 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.583 17.082 -3.426 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.401 17.654 -3.688 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.883 18.359 -5.237 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.237 16.619 -5.125 1.00 0.00 H new ATOM 296 N VAL A 20 31.224 20.097 -7.213 1.00 0.00 N ATOM 297 CA VAL A 20 32.291 21.113 -7.497 1.00 0.00 C ATOM 298 C VAL A 20 31.964 22.504 -6.823 1.00 0.00 C ATOM 299 O VAL A 20 30.858 22.732 -6.316 1.00 0.00 O ATOM 300 CB VAL A 20 32.747 21.168 -9.032 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.449 19.889 -9.559 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.685 21.669 -10.044 1.00 0.00 C ATOM 0 H VAL A 20 30.275 20.468 -7.264 1.00 0.00 H new ATOM 0 HA VAL A 20 33.202 20.771 -7.005 1.00 0.00 H new ATOM 0 HB VAL A 20 33.503 21.951 -8.982 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.718 20.027 -10.606 1.00 0.00 H new ATOM 0 HG12 VAL A 20 34.350 19.701 -8.975 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.773 19.039 -9.467 1.00 0.00 H new ATOM 0 HG21 VAL A 20 32.108 21.663 -11.049 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.815 21.013 -10.013 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.384 22.684 -9.783 1.00 0.00 H new ATOM 312 N LYS A 21 32.977 23.403 -6.821 1.00 0.00 N ATOM 313 CA LYS A 21 33.006 24.689 -6.083 1.00 0.00 C ATOM 314 C LYS A 21 31.848 25.735 -6.328 1.00 0.00 C ATOM 315 O LYS A 21 31.231 25.605 -7.393 1.00 0.00 O ATOM 316 CB LYS A 21 34.435 25.332 -6.317 1.00 0.00 C ATOM 317 CG LYS A 21 35.484 25.305 -5.175 1.00 0.00 C ATOM 318 CD LYS A 21 36.017 23.921 -4.763 1.00 0.00 C ATOM 319 CE LYS A 21 37.117 23.952 -3.695 1.00 0.00 C ATOM 320 NZ LYS A 21 37.532 22.580 -3.367 1.00 0.00 N ATOM 0 H LYS A 21 33.831 23.246 -7.355 1.00 0.00 H new ATOM 0 HA LYS A 21 32.812 24.428 -5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.879 24.835 -7.179 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.282 26.375 -6.594 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.331 25.921 -5.476 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.044 25.776 -4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.185 23.322 -4.392 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.403 23.417 -5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.972 24.524 -4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.753 24.455 -2.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.278 22.607 -2.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.716 22.048 -3.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.897 22.114 -4.222 1.00 0.00 H new ATOM 334 N PRO A 22 31.560 26.790 -5.461 1.00 0.00 N ATOM 335 CA PRO A 22 30.619 27.890 -5.804 1.00 0.00 C ATOM 336 C PRO A 22 31.289 28.880 -6.812 1.00 0.00 C ATOM 337 O PRO A 22 32.304 29.496 -6.466 1.00 0.00 O ATOM 338 CB PRO A 22 30.288 28.485 -4.424 1.00 0.00 C ATOM 339 CG PRO A 22 31.483 28.209 -3.506 1.00 0.00 C ATOM 340 CD PRO A 22 32.140 26.965 -4.096 1.00 0.00 C ATOM 0 HA PRO A 22 29.709 27.588 -6.323 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.104 29.556 -4.502 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.382 28.035 -4.020 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.173 29.052 -3.489 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.163 28.039 -2.478 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.222 27.084 -4.146 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.944 26.091 -3.475 1.00 0.00 H new ATOM 358 N VAL A 24 32.110 27.498 -10.290 1.00 0.00 N ATOM 359 CA VAL A 24 32.215 26.412 -11.323 1.00 0.00 C ATOM 360 C VAL A 24 30.820 25.692 -11.265 1.00 0.00 C ATOM 361 O VAL A 24 30.506 25.081 -10.236 1.00 0.00 O ATOM 362 CB VAL A 24 33.450 25.451 -11.066 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.565 24.251 -12.057 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.853 26.135 -11.020 1.00 0.00 C ATOM 0 HA VAL A 24 32.417 26.797 -12.323 1.00 0.00 H new ATOM 0 HB VAL A 24 33.198 25.093 -10.068 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.439 23.651 -11.802 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.669 23.635 -11.988 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.668 24.628 -13.075 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.619 25.381 -10.839 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.048 26.629 -11.972 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.872 26.872 -10.217 1.00 0.00 H new ATOM 374 N THR A 25 30.022 25.816 -12.344 1.00 0.00 N ATOM 375 CA THR A 25 28.629 25.343 -12.409 1.00 0.00 C ATOM 376 C THR A 25 28.611 24.250 -13.520 1.00 0.00 C ATOM 377 O THR A 25 28.536 24.494 -14.731 1.00 0.00 O ATOM 378 CB THR A 25 27.621 26.473 -12.721 1.00 0.00 C ATOM 379 OG1 THR A 25 28.009 27.168 -13.899 1.00 0.00 O ATOM 380 CG2 THR A 25 27.306 27.500 -11.615 1.00 0.00 C ATOM 0 H THR A 25 30.335 26.256 -13.209 1.00 0.00 H new ATOM 0 HA THR A 25 28.315 24.953 -11.441 1.00 0.00 H new ATOM 0 HB THR A 25 26.687 25.923 -12.838 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.433 26.543 -14.523 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.584 28.226 -11.988 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.890 26.986 -10.749 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.222 28.015 -11.325 1.00 0.00 H new ATOM 388 N ILE A 26 28.604 23.034 -12.991 1.00 0.00 N ATOM 389 CA ILE A 26 28.594 21.730 -13.703 1.00 0.00 C ATOM 390 C ILE A 26 27.239 21.410 -14.426 1.00 0.00 C ATOM 391 O ILE A 26 26.209 22.016 -14.103 1.00 0.00 O ATOM 392 CB ILE A 26 29.073 20.686 -12.586 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.740 19.385 -13.163 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.041 20.282 -11.460 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.968 18.899 -12.349 1.00 0.00 C ATOM 0 H ILE A 26 28.605 22.906 -11.979 1.00 0.00 H new ATOM 0 HA ILE A 26 29.264 21.703 -14.562 1.00 0.00 H new ATOM 0 HB ILE A 26 29.823 21.300 -12.087 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.996 18.589 -13.192 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.048 19.571 -14.192 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.507 19.570 -10.778 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.740 21.171 -10.906 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.164 19.825 -11.918 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.375 17.997 -12.807 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.731 19.678 -12.341 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.663 18.680 -11.326 1.00 0.00 H new ATOM 407 N ARG A 27 27.268 20.430 -15.355 1.00 0.00 N ATOM 408 CA ARG A 27 26.047 19.814 -15.924 1.00 0.00 C ATOM 409 C ARG A 27 26.402 18.330 -16.024 1.00 0.00 C ATOM 410 O ARG A 27 27.132 17.868 -16.907 1.00 0.00 O ATOM 411 CB ARG A 27 25.598 20.298 -17.319 1.00 0.00 C ATOM 412 CG ARG A 27 24.977 21.678 -17.396 1.00 0.00 C ATOM 413 CD ARG A 27 24.600 22.156 -18.803 1.00 0.00 C ATOM 414 NE ARG A 27 24.001 23.512 -18.726 1.00 0.00 N ATOM 415 CZ ARG A 27 23.510 24.235 -19.766 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.480 23.853 -21.052 1.00 0.00 N ATOM 417 NH2 ARG A 27 23.017 25.427 -19.485 1.00 0.00 N ATOM 0 H ARG A 27 28.134 20.044 -15.731 1.00 0.00 H new ATOM 0 HA ARG A 27 25.207 20.078 -15.282 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.464 20.278 -17.981 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.879 19.579 -17.713 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.081 21.689 -16.776 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.674 22.395 -16.962 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.484 22.174 -19.441 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.894 21.461 -19.257 1.00 0.00 H new ATOM 0 HE ARG A 27 23.953 23.943 -17.803 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.850 22.941 -21.322 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.087 24.474 -21.759 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.017 25.765 -18.523 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.636 26.010 -20.230 1.00 0.00 H new ATOM 431 N CYS A 28 25.803 17.600 -15.092 1.00 0.00 N ATOM 432 CA CYS A 28 25.795 16.121 -15.120 1.00 0.00 C ATOM 433 C CYS A 28 24.472 15.746 -15.831 1.00 0.00 C ATOM 434 O CYS A 28 23.386 15.787 -15.240 1.00 0.00 O ATOM 435 CB CYS A 28 25.963 15.559 -13.710 1.00 0.00 C ATOM 436 SG CYS A 28 26.061 13.764 -13.787 1.00 0.00 S ATOM 0 H CYS A 28 25.309 18.001 -14.295 1.00 0.00 H new ATOM 0 HA CYS A 28 26.630 15.681 -15.665 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.865 15.964 -13.251 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.123 15.861 -13.084 1.00 0.00 H new ATOM 441 N GLU A 29 24.619 15.480 -17.145 1.00 0.00 N ATOM 442 CA GLU A 29 23.492 15.399 -18.120 1.00 0.00 C ATOM 443 C GLU A 29 22.671 14.108 -17.926 1.00 0.00 C ATOM 444 O GLU A 29 21.432 14.201 -17.790 1.00 0.00 O ATOM 445 CB GLU A 29 23.993 15.476 -19.595 1.00 0.00 C ATOM 446 CG GLU A 29 24.476 16.853 -20.106 1.00 0.00 C ATOM 447 CD GLU A 29 24.985 16.785 -21.540 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.162 16.889 -22.476 1.00 0.00 O ATOM 449 OE2 GLU A 29 26.209 16.627 -21.738 1.00 0.00 O ATOM 450 OXT GLU A 29 23.266 13.007 -17.911 1.00 0.00 O ATOM 0 H GLU A 29 25.530 15.312 -17.572 1.00 0.00 H new ATOM 0 HA GLU A 29 22.853 16.260 -17.924 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.812 14.766 -19.711 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.185 15.139 -20.244 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.657 17.569 -20.046 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.270 17.222 -19.457 1.00 0.00 H new