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 -35:sc= 0.836 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= 0.0583 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 39:sc= 0.4 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.815 9.299 -18.357 1.00 0.00 N ATOM 2 CA SER A 1 26.112 10.506 -17.565 1.00 0.00 C ATOM 3 C SER A 1 27.486 11.072 -17.986 1.00 0.00 C ATOM 4 O SER A 1 28.476 10.331 -18.015 1.00 0.00 O ATOM 5 CB SER A 1 26.120 10.154 -16.073 1.00 0.00 C ATOM 6 OG SER A 1 24.836 9.701 -15.663 1.00 0.00 O ATOM 0 H1 SER A 1 24.890 8.917 -18.074 1.00 0.00 H new ATOM 0 H2 SER A 1 25.794 9.543 -19.368 1.00 0.00 H new ATOM 0 H3 SER A 1 26.551 8.584 -18.189 1.00 0.00 H new ATOM 0 HA SER A 1 25.346 11.260 -17.746 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.864 9.381 -15.879 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.408 11.028 -15.488 1.00 0.00 H new ATOM 0 HG SER A 1 24.857 9.478 -14.709 1.00 0.00 H new ATOM 14 N LYS A 2 27.520 12.386 -18.292 1.00 0.00 N ATOM 15 CA LYS A 2 28.752 13.119 -18.719 1.00 0.00 C ATOM 16 C LYS A 2 28.698 14.547 -18.122 1.00 0.00 C ATOM 17 O LYS A 2 27.720 15.258 -18.383 1.00 0.00 O ATOM 18 CB LYS A 2 29.028 13.143 -20.256 1.00 0.00 C ATOM 19 CG LYS A 2 27.941 13.649 -21.260 1.00 0.00 C ATOM 20 CD LYS A 2 28.358 13.893 -22.733 1.00 0.00 C ATOM 21 CE LYS A 2 28.498 12.673 -23.677 1.00 0.00 C ATOM 22 NZ LYS A 2 27.205 12.119 -24.130 1.00 0.00 N ATOM 0 H LYS A 2 26.692 12.981 -18.252 1.00 0.00 H new ATOM 0 HA LYS A 2 29.603 12.561 -18.328 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.916 13.755 -20.412 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.286 12.126 -20.550 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.126 12.925 -21.261 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.537 14.583 -20.870 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.628 14.571 -23.175 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.315 14.416 -22.724 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.083 12.965 -24.549 1.00 0.00 H new ATOM 0 HE3 LYS A 2 29.058 11.891 -23.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.376 11.307 -24.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.652 11.809 -23.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.676 12.850 -24.647 1.00 0.00 H new ATOM 36 N TYR A 3 29.749 14.948 -17.370 1.00 0.00 N ATOM 37 CA TYR A 3 29.851 16.295 -16.757 1.00 0.00 C ATOM 38 C TYR A 3 30.508 17.289 -17.741 1.00 0.00 C ATOM 39 O TYR A 3 31.545 16.953 -18.321 1.00 0.00 O ATOM 40 CB TYR A 3 30.606 16.230 -15.404 1.00 0.00 C ATOM 41 CG TYR A 3 32.146 15.983 -15.348 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.697 14.770 -15.745 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.004 16.980 -14.889 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.062 14.567 -15.695 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.365 16.755 -14.808 1.00 0.00 C ATOM 46 CZ TYR A 3 34.895 15.553 -15.218 1.00 0.00 C ATOM 47 OH TYR A 3 36.246 15.339 -15.151 1.00 0.00 O ATOM 0 H TYR A 3 30.550 14.349 -17.171 1.00 0.00 H new ATOM 0 HA TYR A 3 28.846 16.660 -16.545 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.416 17.171 -14.888 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.136 15.443 -14.815 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.051 13.979 -16.096 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.602 17.938 -14.594 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.478 13.629 -16.032 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.015 17.526 -14.421 1.00 0.00 H new ATOM 0 HH TYR A 3 36.686 16.138 -14.792 1.00 0.00 H new ATOM 57 N GLU A 4 29.933 18.496 -17.841 1.00 0.00 N ATOM 58 CA GLU A 4 30.539 19.640 -18.574 1.00 0.00 C ATOM 59 C GLU A 4 30.722 20.666 -17.426 1.00 0.00 C ATOM 60 O GLU A 4 29.737 21.314 -17.061 1.00 0.00 O ATOM 61 CB GLU A 4 29.667 19.974 -19.838 1.00 0.00 C ATOM 62 CG GLU A 4 29.563 21.441 -20.349 1.00 0.00 C ATOM 63 CD GLU A 4 28.384 21.747 -21.277 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.149 21.008 -22.258 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.680 22.747 -21.018 1.00 0.00 O ATOM 0 H GLU A 4 29.032 18.717 -17.418 1.00 0.00 H new ATOM 0 HA GLU A 4 31.505 19.520 -19.065 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.047 19.370 -20.662 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.653 19.630 -19.632 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.500 22.102 -19.485 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.486 21.688 -20.873 1.00 0.00 H new ATOM 72 N TYR A 5 31.953 20.765 -16.867 1.00 0.00 N ATOM 73 CA TYR A 5 32.287 21.730 -15.790 1.00 0.00 C ATOM 74 C TYR A 5 33.238 22.741 -16.421 1.00 0.00 C ATOM 75 O TYR A 5 34.264 22.372 -17.007 1.00 0.00 O ATOM 76 CB TYR A 5 32.817 21.050 -14.484 1.00 0.00 C ATOM 77 CG TYR A 5 34.293 20.621 -14.195 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.140 20.111 -15.172 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.816 20.821 -12.917 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.477 19.882 -14.897 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.155 20.615 -12.654 1.00 0.00 C ATOM 82 CZ TYR A 5 36.985 20.140 -13.643 1.00 0.00 C ATOM 83 OH TYR A 5 38.318 19.950 -13.389 1.00 0.00 O ATOM 0 H TYR A 5 32.740 20.180 -17.149 1.00 0.00 H new ATOM 0 HA TYR A 5 31.396 22.239 -15.422 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.544 21.724 -13.672 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.220 20.146 -14.362 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.751 19.891 -16.155 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.162 21.142 -12.120 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.126 19.499 -15.670 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.551 20.827 -11.672 1.00 0.00 H new ATOM 0 HH TYR A 5 38.509 20.180 -12.456 1.00 0.00 H new ATOM 93 N THR A 6 32.821 24.006 -16.316 1.00 0.00 N ATOM 94 CA THR A 6 33.450 25.129 -17.041 1.00 0.00 C ATOM 95 C THR A 6 34.226 25.956 -15.985 1.00 0.00 C ATOM 96 O THR A 6 33.682 26.283 -14.920 1.00 0.00 O ATOM 97 CB THR A 6 32.344 25.934 -17.789 1.00 0.00 C ATOM 98 OG1 THR A 6 31.351 25.082 -18.358 1.00 0.00 O ATOM 99 CG2 THR A 6 32.889 26.737 -18.970 1.00 0.00 C ATOM 0 H THR A 6 32.037 24.287 -15.727 1.00 0.00 H new ATOM 0 HA THR A 6 34.154 24.808 -17.809 1.00 0.00 H new ATOM 0 HB THR A 6 31.933 26.588 -17.020 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.676 25.626 -18.816 1.00 0.00 H new ATOM 0 HG21 THR A 6 32.073 27.276 -19.451 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.634 27.449 -18.613 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.350 26.060 -19.689 1.00 0.00 H new ATOM 107 N ILE A 7 35.482 26.302 -16.323 1.00 0.00 N ATOM 108 CA ILE A 7 36.451 26.854 -15.344 1.00 0.00 C ATOM 109 C ILE A 7 36.985 28.122 -16.132 1.00 0.00 C ATOM 110 O ILE A 7 37.873 27.866 -16.956 1.00 0.00 O ATOM 111 CB ILE A 7 37.500 25.766 -14.818 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.922 24.469 -14.115 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.491 26.398 -13.797 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.328 23.360 -14.983 1.00 0.00 C ATOM 0 H ILE A 7 35.855 26.211 -17.268 1.00 0.00 H new ATOM 0 HA ILE A 7 36.053 27.150 -14.373 1.00 0.00 H new ATOM 0 HB ILE A 7 37.964 25.443 -15.750 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.725 24.030 -13.523 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.150 24.790 -13.416 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.194 25.639 -13.454 1.00 0.00 H new ATOM 0 HG22 ILE A 7 39.039 27.209 -14.276 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.935 26.789 -12.945 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.979 22.547 -14.346 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.490 23.756 -15.557 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.090 22.985 -15.666 1.00 0.00 H new ATOM 140 N SER A 9 37.590 30.480 -19.019 1.00 0.00 N ATOM 141 CA SER A 9 37.204 30.462 -20.458 1.00 0.00 C ATOM 142 C SER A 9 37.268 29.043 -21.106 1.00 0.00 C ATOM 143 O SER A 9 37.099 28.942 -22.330 1.00 0.00 O ATOM 144 CB SER A 9 38.127 31.475 -21.166 1.00 0.00 C ATOM 145 OG SER A 9 37.778 31.571 -22.540 1.00 0.00 O ATOM 0 HA SER A 9 36.156 30.742 -20.565 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.041 32.452 -20.691 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.167 31.163 -21.067 1.00 0.00 H new ATOM 0 HG SER A 9 37.496 30.692 -22.868 1.00 0.00 H new ATOM 151 N TYR A 10 37.474 27.961 -20.310 1.00 0.00 N ATOM 152 CA TYR A 10 37.785 26.609 -20.829 1.00 0.00 C ATOM 153 C TYR A 10 36.644 25.658 -20.403 1.00 0.00 C ATOM 154 O TYR A 10 36.348 25.569 -19.203 1.00 0.00 O ATOM 155 CB TYR A 10 39.158 26.172 -20.235 1.00 0.00 C ATOM 156 CG TYR A 10 39.958 25.214 -21.138 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.763 23.840 -21.065 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.893 25.720 -22.037 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.490 22.989 -21.874 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.617 24.862 -22.842 1.00 0.00 C ATOM 161 CZ TYR A 10 41.416 23.499 -22.760 1.00 0.00 C ATOM 162 OH TYR A 10 42.136 22.652 -23.562 1.00 0.00 O ATOM 0 H TYR A 10 37.428 28.005 -19.292 1.00 0.00 H new ATOM 0 HA TYR A 10 37.858 26.591 -21.916 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.759 27.061 -20.045 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.988 25.690 -19.272 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.040 23.436 -20.372 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.053 26.786 -22.105 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.333 21.922 -21.813 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.342 25.259 -23.537 1.00 0.00 H new ATOM 0 HH TYR A 10 42.743 23.174 -24.127 1.00 0.00 H new ATOM 172 N THR A 11 36.029 24.950 -21.377 1.00 0.00 N ATOM 173 CA THR A 11 34.904 24.014 -21.132 1.00 0.00 C ATOM 174 C THR A 11 35.569 22.615 -21.041 1.00 0.00 C ATOM 175 O THR A 11 36.119 22.126 -22.038 1.00 0.00 O ATOM 176 CB THR A 11 33.858 24.142 -22.283 1.00 0.00 C ATOM 177 OG1 THR A 11 33.599 25.507 -22.600 1.00 0.00 O ATOM 178 CG2 THR A 11 32.477 23.521 -21.999 1.00 0.00 C ATOM 0 H THR A 11 36.299 25.011 -22.359 1.00 0.00 H new ATOM 0 HA THR A 11 34.345 24.218 -20.219 1.00 0.00 H new ATOM 0 HB THR A 11 34.332 23.592 -23.096 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.942 25.555 -23.325 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.828 23.666 -22.863 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.591 22.454 -21.806 1.00 0.00 H new ATOM 0 HG23 THR A 11 32.034 24.003 -21.127 1.00 0.00 H new ATOM 186 N PHE A 12 35.519 22.031 -19.833 1.00 0.00 N ATOM 187 CA PHE A 12 36.117 20.690 -19.560 1.00 0.00 C ATOM 188 C PHE A 12 34.923 19.706 -19.528 1.00 0.00 C ATOM 189 O PHE A 12 34.036 19.861 -18.676 1.00 0.00 O ATOM 190 CB PHE A 12 36.911 20.677 -18.238 1.00 0.00 C ATOM 191 CG PHE A 12 38.239 21.464 -18.211 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.247 22.804 -17.836 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.450 20.832 -18.468 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.440 23.481 -17.684 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.640 21.520 -18.327 1.00 0.00 C ATOM 196 CZ PHE A 12 40.635 22.840 -17.926 1.00 0.00 C ATOM 0 H PHE A 12 35.073 22.458 -19.021 1.00 0.00 H new ATOM 0 HA PHE A 12 36.841 20.411 -20.326 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.267 21.072 -17.452 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.127 19.640 -17.982 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.313 23.318 -17.663 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.461 19.798 -18.779 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.437 24.516 -17.375 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.577 21.023 -18.531 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.568 23.371 -17.802 1.00 0.00 H new ATOM 206 N ARG A 13 34.893 18.724 -20.457 1.00 0.00 N ATOM 207 CA ARG A 13 33.684 17.878 -20.696 1.00 0.00 C ATOM 208 C ARG A 13 34.151 16.398 -20.803 1.00 0.00 C ATOM 209 O ARG A 13 34.963 16.098 -21.687 1.00 0.00 O ATOM 210 CB ARG A 13 32.842 18.295 -21.948 1.00 0.00 C ATOM 211 CG ARG A 13 32.524 19.782 -22.264 1.00 0.00 C ATOM 212 CD ARG A 13 31.782 20.078 -23.586 1.00 0.00 C ATOM 213 NE ARG A 13 30.344 19.684 -23.600 1.00 0.00 N ATOM 214 CZ ARG A 13 29.573 19.489 -24.701 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.966 19.626 -25.976 1.00 0.00 N ATOM 216 NH2 ARG A 13 28.319 19.131 -24.498 1.00 0.00 N ATOM 0 H ARG A 13 35.686 18.492 -21.056 1.00 0.00 H new ATOM 0 HA ARG A 13 33.006 18.019 -19.854 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.354 17.890 -22.821 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.886 17.778 -21.871 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.927 20.182 -21.444 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.464 20.334 -22.273 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.853 21.145 -23.795 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.294 19.560 -24.397 1.00 0.00 H new ATOM 0 HE ARG A 13 29.895 19.548 -22.694 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.925 19.901 -26.187 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.306 19.455 -26.734 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.970 19.013 -23.547 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.699 18.972 -25.292 1.00 0.00 H new ATOM 230 N GLY A 14 33.634 15.512 -19.922 1.00 0.00 N ATOM 231 CA GLY A 14 33.980 14.065 -19.920 1.00 0.00 C ATOM 232 C GLY A 14 33.111 13.139 -18.979 1.00 0.00 C ATOM 233 O GLY A 14 32.135 13.697 -18.462 1.00 0.00 O ATOM 0 H GLY A 14 32.969 15.774 -19.195 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.895 13.691 -20.941 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.026 13.964 -19.629 1.00 0.00 H new ATOM 237 N PRO A 15 33.349 11.794 -18.693 1.00 0.00 N ATOM 238 CA PRO A 15 32.440 10.978 -17.830 1.00 0.00 C ATOM 239 C PRO A 15 32.784 11.030 -16.299 1.00 0.00 C ATOM 240 O PRO A 15 33.926 11.325 -15.928 1.00 0.00 O ATOM 241 CB PRO A 15 32.562 9.585 -18.472 1.00 0.00 C ATOM 242 CG PRO A 15 34.001 9.482 -18.954 1.00 0.00 C ATOM 243 CD PRO A 15 34.334 10.910 -19.386 1.00 0.00 C ATOM 0 HA PRO A 15 31.415 11.348 -17.808 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.333 8.800 -17.752 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.862 9.472 -19.300 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.666 9.136 -18.162 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.098 8.779 -19.781 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.355 11.173 -19.109 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.259 11.017 -20.468 1.00 0.00 H new ATOM 251 N GLY A 16 31.777 10.708 -15.458 1.00 0.00 N ATOM 252 CA GLY A 16 31.908 10.646 -13.981 1.00 0.00 C ATOM 253 C GLY A 16 31.716 12.039 -13.363 1.00 0.00 C ATOM 254 O GLY A 16 32.618 12.859 -13.533 1.00 0.00 O ATOM 0 H GLY A 16 30.839 10.481 -15.787 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.169 9.956 -13.573 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.890 10.256 -13.714 1.00 0.00 H new ATOM 258 N CYS A 17 30.562 12.280 -12.709 1.00 0.00 N ATOM 259 CA CYS A 17 30.134 13.634 -12.263 1.00 0.00 C ATOM 260 C CYS A 17 30.561 13.959 -10.768 1.00 0.00 C ATOM 261 O CYS A 17 29.794 13.556 -9.880 1.00 0.00 O ATOM 262 CB CYS A 17 28.625 13.793 -12.535 1.00 0.00 C ATOM 263 SG CYS A 17 28.234 13.662 -14.287 1.00 0.00 S ATOM 0 H CYS A 17 29.896 11.545 -12.472 1.00 0.00 H new ATOM 0 HA CYS A 17 30.663 14.388 -12.846 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.076 13.030 -11.984 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.290 14.760 -12.161 1.00 0.00 H new ATOM 268 N PRO A 18 31.679 14.705 -10.408 1.00 0.00 N ATOM 269 CA PRO A 18 31.936 15.181 -9.017 1.00 0.00 C ATOM 270 C PRO A 18 31.124 16.471 -8.631 1.00 0.00 C ATOM 271 O PRO A 18 30.472 17.080 -9.488 1.00 0.00 O ATOM 272 CB PRO A 18 33.476 15.345 -9.045 1.00 0.00 C ATOM 273 CG PRO A 18 33.849 15.781 -10.461 1.00 0.00 C ATOM 274 CD PRO A 18 32.814 15.054 -11.306 1.00 0.00 C ATOM 0 HA PRO A 18 31.596 14.505 -8.233 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.799 16.087 -8.315 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.969 14.408 -8.787 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.787 16.862 -10.583 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.866 15.488 -10.722 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.475 15.686 -12.127 1.00 0.00 H new ATOM 0 HD3 PRO A 18 33.243 14.156 -11.751 1.00 0.00 H new ATOM 282 N THR A 19 31.205 16.878 -7.338 1.00 0.00 N ATOM 283 CA THR A 19 30.715 18.196 -6.834 1.00 0.00 C ATOM 284 C THR A 19 31.672 19.371 -7.214 1.00 0.00 C ATOM 285 O THR A 19 32.851 19.135 -7.510 1.00 0.00 O ATOM 286 CB THR A 19 30.444 18.124 -5.294 1.00 0.00 C ATOM 287 OG1 THR A 19 31.299 17.222 -4.596 1.00 0.00 O ATOM 288 CG2 THR A 19 28.992 17.846 -4.941 1.00 0.00 C ATOM 0 H THR A 19 31.615 16.298 -6.606 1.00 0.00 H new ATOM 0 HA THR A 19 29.769 18.413 -7.331 1.00 0.00 H new ATOM 0 HB THR A 19 30.683 19.131 -4.951 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.074 17.230 -3.642 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.881 17.810 -3.857 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.361 18.638 -5.344 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.690 16.890 -5.368 1.00 0.00 H new ATOM 296 N VAL A 20 31.134 20.626 -7.200 1.00 0.00 N ATOM 297 CA VAL A 20 31.841 21.821 -7.748 1.00 0.00 C ATOM 298 C VAL A 20 31.775 23.059 -6.784 1.00 0.00 C ATOM 299 O VAL A 20 30.833 23.215 -5.999 1.00 0.00 O ATOM 300 CB VAL A 20 31.465 22.163 -9.259 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.043 21.181 -10.302 1.00 0.00 C ATOM 302 CG2 VAL A 20 29.981 22.491 -9.585 1.00 0.00 C ATOM 0 H VAL A 20 30.213 20.835 -6.815 1.00 0.00 H new ATOM 0 HA VAL A 20 32.893 21.538 -7.794 1.00 0.00 H new ATOM 0 HB VAL A 20 31.980 23.119 -9.353 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.737 21.490 -11.301 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.131 21.182 -10.239 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.669 20.177 -10.103 1.00 0.00 H new ATOM 0 HG21 VAL A 20 29.880 22.702 -10.650 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.354 21.639 -9.323 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.666 23.363 -9.011 1.00 0.00 H new ATOM 312 N LYS A 21 32.813 23.920 -6.914 1.00 0.00 N ATOM 313 CA LYS A 21 33.010 25.170 -6.147 1.00 0.00 C ATOM 314 C LYS A 21 31.976 26.335 -6.417 1.00 0.00 C ATOM 315 O LYS A 21 31.326 26.247 -7.467 1.00 0.00 O ATOM 316 CB LYS A 21 34.505 25.631 -6.404 1.00 0.00 C ATOM 317 CG LYS A 21 35.558 25.514 -5.274 1.00 0.00 C ATOM 318 CD LYS A 21 35.907 24.096 -4.771 1.00 0.00 C ATOM 319 CE LYS A 21 37.027 23.982 -3.718 1.00 0.00 C ATOM 320 NZ LYS A 21 38.384 24.055 -4.297 1.00 0.00 N ATOM 0 H LYS A 21 33.565 23.754 -7.583 1.00 0.00 H new ATOM 0 HA LYS A 21 32.818 24.945 -5.098 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.878 25.061 -7.255 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.473 26.677 -6.710 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.478 25.984 -5.621 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.204 26.096 -4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.003 23.653 -4.353 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.189 23.491 -5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.909 24.780 -2.985 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.918 23.039 -3.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.090 23.972 -3.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 38.514 23.279 -4.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.505 24.966 -4.785 1.00 0.00 H new ATOM 334 N PRO A 22 31.827 27.453 -5.595 1.00 0.00 N ATOM 335 CA PRO A 22 31.015 28.641 -5.976 1.00 0.00 C ATOM 336 C PRO A 22 31.757 29.466 -7.078 1.00 0.00 C ATOM 337 O PRO A 22 32.803 30.065 -6.799 1.00 0.00 O ATOM 338 CB PRO A 22 30.813 29.359 -4.630 1.00 0.00 C ATOM 339 CG PRO A 22 32.000 28.986 -3.738 1.00 0.00 C ATOM 340 CD PRO A 22 32.445 27.619 -4.248 1.00 0.00 C ATOM 0 HA PRO A 22 30.051 28.428 -6.438 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.763 30.438 -4.773 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.874 29.055 -4.168 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.802 29.720 -3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.710 28.943 -2.688 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.532 27.562 -4.309 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.122 26.828 -3.572 1.00 0.00 H new ATOM 358 N VAL A 24 32.409 27.620 -10.475 1.00 0.00 N ATOM 359 CA VAL A 24 32.354 26.435 -11.400 1.00 0.00 C ATOM 360 C VAL A 24 30.924 25.819 -11.187 1.00 0.00 C ATOM 361 O VAL A 24 30.585 25.461 -10.053 1.00 0.00 O ATOM 362 CB VAL A 24 33.520 25.392 -11.133 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.518 24.132 -12.063 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.972 25.965 -11.153 1.00 0.00 C ATOM 0 HA VAL A 24 32.511 26.730 -12.438 1.00 0.00 H new ATOM 0 HB VAL A 24 33.265 25.103 -10.114 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.353 23.484 -11.799 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.582 23.588 -11.936 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.617 24.446 -13.102 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.683 25.162 -10.959 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.177 26.403 -12.130 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.071 26.731 -10.384 1.00 0.00 H new ATOM 374 N THR A 25 30.134 25.722 -12.275 1.00 0.00 N ATOM 375 CA THR A 25 28.742 25.252 -12.251 1.00 0.00 C ATOM 376 C THR A 25 28.675 24.218 -13.410 1.00 0.00 C ATOM 377 O THR A 25 28.611 24.538 -14.604 1.00 0.00 O ATOM 378 CB THR A 25 27.715 26.388 -12.455 1.00 0.00 C ATOM 379 OG1 THR A 25 28.038 27.152 -13.611 1.00 0.00 O ATOM 380 CG2 THR A 25 27.457 27.349 -11.277 1.00 0.00 C ATOM 0 H THR A 25 30.455 25.974 -13.210 1.00 0.00 H new ATOM 0 HA THR A 25 28.482 24.829 -11.281 1.00 0.00 H new ATOM 0 HB THR A 25 26.779 25.839 -12.563 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.352 26.554 -14.321 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.714 28.091 -11.569 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.088 26.784 -10.421 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.386 27.852 -11.007 1.00 0.00 H new ATOM 388 N ILE A 26 28.626 22.969 -12.958 1.00 0.00 N ATOM 389 CA ILE A 26 28.605 21.720 -13.756 1.00 0.00 C ATOM 390 C ILE A 26 27.271 21.495 -14.558 1.00 0.00 C ATOM 391 O ILE A 26 26.231 22.063 -14.202 1.00 0.00 O ATOM 392 CB ILE A 26 29.004 20.586 -12.695 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.678 19.329 -13.359 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.858 20.104 -11.710 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.769 18.653 -12.496 1.00 0.00 C ATOM 0 H ILE A 26 28.598 22.775 -11.957 1.00 0.00 H new ATOM 0 HA ILE A 26 29.310 21.729 -14.587 1.00 0.00 H new ATOM 0 HB ILE A 26 29.729 21.115 -12.077 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.905 18.595 -13.584 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.119 19.629 -14.310 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.251 19.337 -11.042 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.504 20.951 -11.122 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.031 19.693 -12.288 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.178 17.797 -13.032 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.566 19.368 -12.292 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.333 18.317 -11.555 1.00 0.00 H new ATOM 407 N ARG A 27 27.334 20.623 -15.588 1.00 0.00 N ATOM 408 CA ARG A 27 26.141 20.071 -16.285 1.00 0.00 C ATOM 409 C ARG A 27 26.492 18.586 -16.518 1.00 0.00 C ATOM 410 O ARG A 27 27.217 18.195 -17.436 1.00 0.00 O ATOM 411 CB ARG A 27 25.803 20.830 -17.568 1.00 0.00 C ATOM 412 CG ARG A 27 24.582 20.417 -18.400 1.00 0.00 C ATOM 413 CD ARG A 27 24.289 21.243 -19.667 1.00 0.00 C ATOM 414 NE ARG A 27 23.586 22.528 -19.385 1.00 0.00 N ATOM 415 CZ ARG A 27 23.114 23.405 -20.308 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.197 23.274 -21.640 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.518 24.491 -19.850 1.00 0.00 N ATOM 0 H ARG A 27 28.217 20.278 -15.965 1.00 0.00 H new ATOM 0 HA ARG A 27 25.230 20.178 -15.697 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.674 21.879 -17.301 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.675 20.772 -18.219 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.710 19.376 -18.696 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.703 20.460 -17.757 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.228 21.455 -20.179 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.682 20.647 -20.348 1.00 0.00 H new ATOM 0 HE ARG A 27 23.446 22.771 -18.404 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.649 22.454 -22.045 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.808 23.994 -22.249 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.430 24.639 -18.845 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.146 25.182 -20.502 1.00 0.00 H new ATOM 431 N CYS A 28 25.866 17.814 -15.652 1.00 0.00 N ATOM 432 CA CYS A 28 25.832 16.336 -15.731 1.00 0.00 C ATOM 433 C CYS A 28 24.481 15.981 -16.384 1.00 0.00 C ATOM 434 O CYS A 28 23.421 16.266 -15.811 1.00 0.00 O ATOM 435 CB CYS A 28 26.012 15.732 -14.337 1.00 0.00 C ATOM 436 SG CYS A 28 26.272 13.962 -14.470 1.00 0.00 S ATOM 0 H CYS A 28 25.352 18.186 -14.853 1.00 0.00 H new ATOM 0 HA CYS A 28 26.645 15.924 -16.329 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.861 16.197 -13.836 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.132 15.935 -13.727 1.00 0.00 H new ATOM 441 N GLU A 29 24.545 15.413 -17.609 1.00 0.00 N ATOM 442 CA GLU A 29 23.364 15.245 -18.509 1.00 0.00 C ATOM 443 C GLU A 29 22.303 14.245 -17.983 1.00 0.00 C ATOM 444 O GLU A 29 21.106 14.605 -17.937 1.00 0.00 O ATOM 445 CB GLU A 29 23.743 15.065 -20.003 1.00 0.00 C ATOM 446 CG GLU A 29 24.408 13.758 -20.459 1.00 0.00 C ATOM 447 CD GLU A 29 24.551 13.648 -21.974 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.278 14.466 -22.579 1.00 0.00 O ATOM 449 OE2 GLU A 29 23.934 12.737 -22.566 1.00 0.00 O ATOM 450 OXT GLU A 29 22.675 13.108 -17.620 1.00 0.00 O ATOM 0 H GLU A 29 25.413 15.056 -18.009 1.00 0.00 H new ATOM 0 HA GLU A 29 22.847 16.204 -18.478 1.00 0.00 H new ATOM 0 HB2 GLU A 29 22.833 15.191 -20.589 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.411 15.883 -20.272 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.395 13.682 -20.002 1.00 0.00 H new ATOM 0 HG3 GLU A 29 23.822 12.914 -20.094 1.00 0.00 H new