USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 325 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -138:sc= 0.0703 (180deg=0) USER MOD Single : A 2 SER OG : rot 44:sc= 1.01 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 48:sc= 0.928 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= -1.88! (180deg=-2.83!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0543 K(o=-0.054,f=-0.77) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= 0.0209 (180deg=0.000393) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.795 K(o=-0.79,f=-5!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc=-0.00547 USER MOD Single : A 27 SER OG : rot -75:sc= 0.364! USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.02 K(o=-1,f=-0.45) USER MOD Single : A 36 THR OG1 : rot 63:sc= 0.231 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 43:sc= 0.906 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0929 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.812 -26.236 -16.538 1.00 0.00 N ATOM 2 CA GLY A 1 3.272 -25.300 -17.548 1.00 0.00 C ATOM 3 C GLY A 1 2.434 -24.039 -17.595 1.00 0.00 C ATOM 4 O GLY A 1 1.707 -23.733 -16.650 1.00 0.00 O ATOM 0 H1 GLY A 1 3.631 -26.641 -16.042 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.204 -25.739 -15.856 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.271 -26.999 -16.992 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.310 -25.035 -17.347 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.249 -25.784 -18.524 1.00 0.00 H new ATOM 8 N SER A 2 2.535 -23.303 -18.698 1.00 0.00 N ATOM 9 CA SER A 2 1.783 -22.065 -18.862 1.00 0.00 C ATOM 10 C SER A 2 0.868 -22.142 -20.080 1.00 0.00 C ATOM 11 O SER A 2 1.198 -21.634 -21.151 1.00 0.00 O ATOM 12 CB SER A 2 2.739 -20.878 -19.003 1.00 0.00 C ATOM 13 OG SER A 2 3.539 -21.004 -20.165 1.00 0.00 O ATOM 0 H SER A 2 3.130 -23.543 -19.491 1.00 0.00 H new ATOM 0 HA SER A 2 1.166 -21.923 -17.974 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.168 -19.951 -19.049 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.378 -20.815 -18.122 1.00 0.00 H new ATOM 0 HG SER A 2 2.980 -21.291 -20.917 1.00 0.00 H new ATOM 19 N SER A 3 -0.285 -22.781 -19.906 1.00 0.00 N ATOM 20 CA SER A 3 -1.248 -22.929 -20.991 1.00 0.00 C ATOM 21 C SER A 3 -2.654 -22.569 -20.523 1.00 0.00 C ATOM 22 O SER A 3 -3.340 -23.379 -19.901 1.00 0.00 O ATOM 23 CB SER A 3 -1.228 -24.362 -21.527 1.00 0.00 C ATOM 24 OG SER A 3 0.053 -24.702 -22.028 1.00 0.00 O ATOM 0 H SER A 3 -0.575 -23.204 -19.024 1.00 0.00 H new ATOM 0 HA SER A 3 -0.964 -22.245 -21.791 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.507 -25.054 -20.733 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.971 -24.468 -22.318 1.00 0.00 H new ATOM 0 HG SER A 3 0.039 -25.623 -22.363 1.00 0.00 H new ATOM 30 N GLY A 4 -3.077 -21.345 -20.826 1.00 0.00 N ATOM 31 CA GLY A 4 -4.399 -20.897 -20.428 1.00 0.00 C ATOM 32 C GLY A 4 -4.512 -19.386 -20.392 1.00 0.00 C ATOM 33 O GLY A 4 -3.503 -18.681 -20.404 1.00 0.00 O ATOM 0 H GLY A 4 -2.528 -20.656 -21.340 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.139 -21.297 -21.121 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.634 -21.300 -19.443 1.00 0.00 H new ATOM 37 N SER A 5 -5.744 -18.887 -20.349 1.00 0.00 N ATOM 38 CA SER A 5 -5.985 -17.450 -20.317 1.00 0.00 C ATOM 39 C SER A 5 -6.379 -16.997 -18.914 1.00 0.00 C ATOM 40 O SER A 5 -7.563 -16.874 -18.599 1.00 0.00 O ATOM 41 CB SER A 5 -7.083 -17.073 -21.314 1.00 0.00 C ATOM 42 OG SER A 5 -8.308 -17.707 -20.987 1.00 0.00 O ATOM 0 H SER A 5 -6.590 -19.457 -20.336 1.00 0.00 H new ATOM 0 HA SER A 5 -5.061 -16.945 -20.597 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.219 -15.992 -21.318 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.779 -17.360 -22.321 1.00 0.00 H new ATOM 0 HG SER A 5 -8.491 -17.591 -20.031 1.00 0.00 H new ATOM 48 N SER A 6 -5.378 -16.750 -18.076 1.00 0.00 N ATOM 49 CA SER A 6 -5.618 -16.314 -16.705 1.00 0.00 C ATOM 50 C SER A 6 -4.313 -15.905 -16.029 1.00 0.00 C ATOM 51 O SER A 6 -3.285 -16.561 -16.190 1.00 0.00 O ATOM 52 CB SER A 6 -6.293 -17.429 -15.904 1.00 0.00 C ATOM 53 OG SER A 6 -5.493 -18.598 -15.881 1.00 0.00 O ATOM 0 H SER A 6 -4.393 -16.844 -18.322 1.00 0.00 H new ATOM 0 HA SER A 6 -6.278 -15.447 -16.735 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.475 -17.089 -14.884 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.265 -17.658 -16.342 1.00 0.00 H new ATOM 0 HG SER A 6 -5.946 -19.294 -15.361 1.00 0.00 H new ATOM 59 N GLY A 7 -4.364 -14.815 -15.269 1.00 0.00 N ATOM 60 CA GLY A 7 -3.181 -14.336 -14.579 1.00 0.00 C ATOM 61 C GLY A 7 -2.548 -15.401 -13.705 1.00 0.00 C ATOM 62 O GLY A 7 -1.324 -15.486 -13.606 1.00 0.00 O ATOM 0 H GLY A 7 -5.204 -14.255 -15.119 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.452 -13.991 -15.312 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.446 -13.476 -13.964 1.00 0.00 H new ATOM 66 N ALA A 8 -3.384 -16.215 -13.068 1.00 0.00 N ATOM 67 CA ALA A 8 -2.899 -17.280 -12.199 1.00 0.00 C ATOM 68 C ALA A 8 -2.091 -16.714 -11.036 1.00 0.00 C ATOM 69 O ALA A 8 -1.052 -17.258 -10.666 1.00 0.00 O ATOM 70 CB ALA A 8 -2.060 -18.270 -12.994 1.00 0.00 C ATOM 0 H ALA A 8 -4.400 -16.157 -13.138 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.763 -17.801 -11.788 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.705 -19.060 -12.332 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.667 -18.707 -13.787 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.207 -17.753 -13.433 1.00 0.00 H new ATOM 76 N GLY A 9 -2.576 -15.616 -10.463 1.00 0.00 N ATOM 77 CA GLY A 9 -1.886 -14.994 -9.348 1.00 0.00 C ATOM 78 C GLY A 9 -2.781 -14.816 -8.139 1.00 0.00 C ATOM 79 O GLY A 9 -3.988 -15.048 -8.210 1.00 0.00 O ATOM 0 H GLY A 9 -3.434 -15.146 -10.751 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.025 -15.603 -9.072 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.503 -14.022 -9.659 1.00 0.00 H new ATOM 83 N LYS A 10 -2.190 -14.403 -7.022 1.00 0.00 N ATOM 84 CA LYS A 10 -2.941 -14.194 -5.791 1.00 0.00 C ATOM 85 C LYS A 10 -3.005 -12.711 -5.437 1.00 0.00 C ATOM 86 O LYS A 10 -4.082 -12.165 -5.197 1.00 0.00 O ATOM 87 CB LYS A 10 -2.303 -14.976 -4.640 1.00 0.00 C ATOM 88 CG LYS A 10 -0.836 -14.648 -4.423 1.00 0.00 C ATOM 89 CD LYS A 10 -0.147 -15.708 -3.579 1.00 0.00 C ATOM 90 CE LYS A 10 1.124 -15.171 -2.939 1.00 0.00 C ATOM 91 NZ LYS A 10 2.222 -15.013 -3.932 1.00 0.00 N ATOM 0 H LYS A 10 -1.192 -14.207 -6.945 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.957 -14.556 -5.950 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.853 -14.769 -3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.403 -16.043 -4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.334 -14.566 -5.387 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.747 -13.678 -3.934 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.828 -16.056 -2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.094 -16.570 -4.201 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.916 -14.209 -2.471 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.445 -15.847 -2.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.070 -14.645 -3.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.438 -15.936 -4.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.926 -14.348 -4.674 1.00 0.00 H new ATOM 105 N LYS A 11 -1.845 -12.064 -5.409 1.00 0.00 N ATOM 106 CA LYS A 11 -1.769 -10.644 -5.088 1.00 0.00 C ATOM 107 C LYS A 11 -2.302 -9.796 -6.239 1.00 0.00 C ATOM 108 O LYS A 11 -2.381 -10.258 -7.378 1.00 0.00 O ATOM 109 CB LYS A 11 -0.324 -10.248 -4.776 1.00 0.00 C ATOM 110 CG LYS A 11 -0.208 -9.019 -3.890 1.00 0.00 C ATOM 111 CD LYS A 11 -0.657 -9.312 -2.468 1.00 0.00 C ATOM 112 CE LYS A 11 -2.070 -8.810 -2.215 1.00 0.00 C ATOM 113 NZ LYS A 11 -2.080 -7.399 -1.737 1.00 0.00 N ATOM 0 H LYS A 11 -0.944 -12.501 -5.605 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.388 -10.462 -4.209 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.176 -11.085 -4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.203 -10.062 -5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.825 -8.671 -3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.813 -8.212 -4.304 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.613 -10.386 -2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.029 -8.841 -1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.652 -8.887 -3.133 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.555 -9.447 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.992 -6.959 -1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.943 -7.381 -0.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.312 -6.871 -2.198 1.00 0.00 H new ATOM 127 N LEU A 12 -2.664 -8.555 -5.935 1.00 0.00 N ATOM 128 CA LEU A 12 -3.188 -7.642 -6.946 1.00 0.00 C ATOM 129 C LEU A 12 -2.408 -6.331 -6.951 1.00 0.00 C ATOM 130 O LEU A 12 -2.309 -5.660 -7.979 1.00 0.00 O ATOM 131 CB LEU A 12 -4.671 -7.366 -6.691 1.00 0.00 C ATOM 132 CG LEU A 12 -5.153 -7.558 -5.253 1.00 0.00 C ATOM 133 CD1 LEU A 12 -5.045 -9.019 -4.845 1.00 0.00 C ATOM 134 CD2 LEU A 12 -4.356 -6.677 -4.302 1.00 0.00 C ATOM 0 H LEU A 12 -2.605 -8.157 -4.998 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.075 -8.114 -7.922 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.886 -6.340 -6.991 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.258 -8.017 -7.339 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.201 -7.263 -5.198 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.392 -9.137 -3.819 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.659 -9.628 -5.508 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.006 -9.341 -4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.712 -6.826 -3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.300 -6.941 -4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.484 -5.631 -4.581 1.00 0.00 H new ATOM 146 N PHE A 13 -1.855 -5.972 -5.798 1.00 0.00 N ATOM 147 CA PHE A 13 -1.083 -4.742 -5.670 1.00 0.00 C ATOM 148 C PHE A 13 0.214 -4.991 -4.904 1.00 0.00 C ATOM 149 O PHE A 13 0.195 -5.299 -3.712 1.00 0.00 O ATOM 150 CB PHE A 13 -1.909 -3.667 -4.961 1.00 0.00 C ATOM 151 CG PHE A 13 -3.346 -3.630 -5.398 1.00 0.00 C ATOM 152 CD1 PHE A 13 -3.673 -3.588 -6.744 1.00 0.00 C ATOM 153 CD2 PHE A 13 -4.368 -3.638 -4.464 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.994 -3.553 -7.149 1.00 0.00 C ATOM 155 CE2 PHE A 13 -5.691 -3.604 -4.862 1.00 0.00 C ATOM 156 CZ PHE A 13 -6.004 -3.562 -6.207 1.00 0.00 C ATOM 0 H PHE A 13 -1.927 -6.516 -4.938 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.832 -4.395 -6.672 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.869 -3.840 -3.886 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.456 -2.692 -5.144 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.887 -3.583 -7.485 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.128 -3.671 -3.411 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.236 -3.519 -8.201 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.479 -3.610 -4.123 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.037 -3.536 -6.521 1.00 0.00 H new ATOM 166 N LYS A 14 1.339 -4.855 -5.598 1.00 0.00 N ATOM 167 CA LYS A 14 2.645 -5.064 -4.985 1.00 0.00 C ATOM 168 C LYS A 14 3.538 -3.842 -5.178 1.00 0.00 C ATOM 169 O LYS A 14 3.451 -3.150 -6.194 1.00 0.00 O ATOM 170 CB LYS A 14 3.320 -6.300 -5.583 1.00 0.00 C ATOM 171 CG LYS A 14 3.947 -6.053 -6.944 1.00 0.00 C ATOM 172 CD LYS A 14 5.396 -5.614 -6.820 1.00 0.00 C ATOM 173 CE LYS A 14 6.299 -6.775 -6.435 1.00 0.00 C ATOM 174 NZ LYS A 14 6.831 -7.485 -7.632 1.00 0.00 N ATOM 0 H LYS A 14 1.372 -4.601 -6.585 1.00 0.00 H new ATOM 0 HA LYS A 14 2.496 -5.219 -3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.090 -6.651 -4.896 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.584 -7.099 -5.671 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.892 -6.963 -7.541 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.379 -5.289 -7.474 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.731 -5.190 -7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.476 -4.826 -6.071 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.129 -6.405 -5.833 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.743 -7.477 -5.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.442 -8.270 -7.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.040 -7.860 -8.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.383 -6.822 -8.212 1.00 0.00 H new ATOM 188 N CYS A 15 4.397 -3.582 -4.198 1.00 0.00 N ATOM 189 CA CYS A 15 5.307 -2.444 -4.260 1.00 0.00 C ATOM 190 C CYS A 15 6.691 -2.880 -4.730 1.00 0.00 C ATOM 191 O CYS A 15 7.353 -3.688 -4.079 1.00 0.00 O ATOM 192 CB CYS A 15 5.409 -1.771 -2.890 1.00 0.00 C ATOM 193 SG CYS A 15 6.467 -0.289 -2.867 1.00 0.00 S ATOM 0 H CYS A 15 4.482 -4.144 -3.351 1.00 0.00 H new ATOM 0 HA CYS A 15 4.907 -1.729 -4.979 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.408 -1.495 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.797 -2.492 -2.171 1.00 0.00 H new ATOM 198 N ASN A 16 7.123 -2.338 -5.864 1.00 0.00 N ATOM 199 CA ASN A 16 8.429 -2.670 -6.421 1.00 0.00 C ATOM 200 C ASN A 16 9.528 -1.840 -5.765 1.00 0.00 C ATOM 201 O ASN A 16 10.480 -1.421 -6.423 1.00 0.00 O ATOM 202 CB ASN A 16 8.435 -2.440 -7.934 1.00 0.00 C ATOM 203 CG ASN A 16 9.446 -3.316 -8.648 1.00 0.00 C ATOM 204 OD1 ASN A 16 9.602 -4.493 -8.324 1.00 0.00 O ATOM 205 ND2 ASN A 16 10.138 -2.744 -9.627 1.00 0.00 N ATOM 0 H ASN A 16 6.588 -1.667 -6.415 1.00 0.00 H new ATOM 0 HA ASN A 16 8.625 -3.723 -6.219 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.440 -2.639 -8.333 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.657 -1.393 -8.139 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.832 -3.284 -10.144 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.976 -1.765 -9.862 1.00 0.00 H new ATOM 212 N GLU A 17 9.389 -1.607 -4.464 1.00 0.00 N ATOM 213 CA GLU A 17 10.371 -0.827 -3.719 1.00 0.00 C ATOM 214 C GLU A 17 10.714 -1.505 -2.396 1.00 0.00 C ATOM 215 O GLU A 17 11.879 -1.566 -2.000 1.00 0.00 O ATOM 216 CB GLU A 17 9.841 0.585 -3.459 1.00 0.00 C ATOM 217 CG GLU A 17 9.161 1.211 -4.664 1.00 0.00 C ATOM 218 CD GLU A 17 9.244 2.725 -4.659 1.00 0.00 C ATOM 219 OE1 GLU A 17 10.368 3.259 -4.757 1.00 0.00 O ATOM 220 OE2 GLU A 17 8.183 3.377 -4.557 1.00 0.00 O ATOM 0 H GLU A 17 8.607 -1.947 -3.904 1.00 0.00 H new ATOM 0 HA GLU A 17 11.278 -0.762 -4.320 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.134 0.552 -2.630 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.668 1.223 -3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.621 0.829 -5.575 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.114 0.908 -4.684 1.00 0.00 H new ATOM 227 N CYS A 18 9.692 -2.014 -1.716 1.00 0.00 N ATOM 228 CA CYS A 18 9.883 -2.687 -0.437 1.00 0.00 C ATOM 229 C CYS A 18 9.080 -3.984 -0.379 1.00 0.00 C ATOM 230 O CYS A 18 8.726 -4.460 0.700 1.00 0.00 O ATOM 231 CB CYS A 18 9.471 -1.767 0.714 1.00 0.00 C ATOM 232 SG CYS A 18 7.704 -1.324 0.716 1.00 0.00 S ATOM 0 H CYS A 18 8.722 -1.973 -2.030 1.00 0.00 H new ATOM 0 HA CYS A 18 10.941 -2.931 -0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.714 -2.254 1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.064 -0.853 0.665 1.00 0.00 H new ATOM 237 N LYS A 19 8.796 -4.550 -1.547 1.00 0.00 N ATOM 238 CA LYS A 19 8.037 -5.791 -1.631 1.00 0.00 C ATOM 239 C LYS A 19 6.915 -5.814 -0.598 1.00 0.00 C ATOM 240 O LYS A 19 6.748 -6.793 0.131 1.00 0.00 O ATOM 241 CB LYS A 19 8.961 -6.994 -1.424 1.00 0.00 C ATOM 242 CG LYS A 19 10.267 -6.897 -2.193 1.00 0.00 C ATOM 243 CD LYS A 19 10.027 -6.829 -3.692 1.00 0.00 C ATOM 244 CE LYS A 19 11.301 -7.115 -4.474 1.00 0.00 C ATOM 245 NZ LYS A 19 12.273 -5.991 -4.380 1.00 0.00 N ATOM 0 H LYS A 19 9.081 -4.168 -2.449 1.00 0.00 H new ATOM 0 HA LYS A 19 7.593 -5.849 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.181 -7.094 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.437 -7.900 -1.727 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.815 -6.012 -1.871 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.891 -7.760 -1.962 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.258 -7.549 -3.971 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.650 -5.841 -3.957 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.763 -8.027 -4.095 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.053 -7.294 -5.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.127 -6.224 -4.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.842 -5.126 -4.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.530 -5.837 -3.384 1.00 0.00 H new ATOM 259 N LYS A 20 6.147 -4.731 -0.540 1.00 0.00 N ATOM 260 CA LYS A 20 5.039 -4.628 0.402 1.00 0.00 C ATOM 261 C LYS A 20 3.702 -4.614 -0.331 1.00 0.00 C ATOM 262 O LYS A 20 3.620 -4.206 -1.490 1.00 0.00 O ATOM 263 CB LYS A 20 5.181 -3.362 1.250 1.00 0.00 C ATOM 264 CG LYS A 20 4.256 -3.330 2.454 1.00 0.00 C ATOM 265 CD LYS A 20 4.266 -1.969 3.129 1.00 0.00 C ATOM 266 CE LYS A 20 4.036 -2.088 4.628 1.00 0.00 C ATOM 267 NZ LYS A 20 3.679 -0.778 5.240 1.00 0.00 N ATOM 0 H LYS A 20 6.272 -3.912 -1.135 1.00 0.00 H new ATOM 0 HA LYS A 20 5.066 -5.501 1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.212 -3.278 1.592 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.981 -2.492 0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.241 -3.574 2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.561 -4.094 3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.221 -1.477 2.944 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.493 -1.338 2.690 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.239 -2.807 4.817 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.936 -2.478 5.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.225 -0.938 6.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.540 -0.210 5.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.022 -0.270 4.614 1.00 0.00 H new ATOM 281 N THR A 21 2.653 -5.062 0.352 1.00 0.00 N ATOM 282 CA THR A 21 1.319 -5.102 -0.233 1.00 0.00 C ATOM 283 C THR A 21 0.291 -4.469 0.698 1.00 0.00 C ATOM 284 O THR A 21 0.544 -4.292 1.889 1.00 0.00 O ATOM 285 CB THR A 21 0.887 -6.546 -0.550 1.00 0.00 C ATOM 286 OG1 THR A 21 1.096 -7.382 0.593 1.00 0.00 O ATOM 287 CG2 THR A 21 1.666 -7.095 -1.736 1.00 0.00 C ATOM 0 H THR A 21 2.702 -5.403 1.312 1.00 0.00 H new ATOM 0 HA THR A 21 1.364 -4.532 -1.161 1.00 0.00 H new ATOM 0 HB THR A 21 -0.173 -6.538 -0.804 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.817 -8.298 0.384 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.344 -8.116 -1.942 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.481 -6.473 -2.612 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.731 -7.090 -1.505 1.00 0.00 H new ATOM 295 N PHE A 22 -0.870 -4.129 0.146 1.00 0.00 N ATOM 296 CA PHE A 22 -1.937 -3.515 0.928 1.00 0.00 C ATOM 297 C PHE A 22 -3.297 -4.081 0.531 1.00 0.00 C ATOM 298 O PHE A 22 -3.572 -4.299 -0.650 1.00 0.00 O ATOM 299 CB PHE A 22 -1.928 -1.997 0.738 1.00 0.00 C ATOM 300 CG PHE A 22 -0.719 -1.326 1.324 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.511 -1.410 0.692 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.812 -0.612 2.508 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.626 -0.794 1.228 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.299 0.007 3.049 1.00 0.00 C ATOM 305 CZ PHE A 22 1.519 -0.085 2.409 1.00 0.00 C ATOM 0 H PHE A 22 -1.095 -4.268 -0.839 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.761 -3.744 1.979 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.978 -1.772 -0.327 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.824 -1.577 1.195 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.600 -1.964 -0.231 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.763 -0.538 3.014 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.579 -0.867 0.725 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.213 0.562 3.971 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.389 0.397 2.831 1.00 0.00 H new ATOM 315 N THR A 23 -4.146 -4.319 1.526 1.00 0.00 N ATOM 316 CA THR A 23 -5.477 -4.861 1.282 1.00 0.00 C ATOM 317 C THR A 23 -6.063 -4.317 -0.016 1.00 0.00 C ATOM 318 O THR A 23 -6.713 -5.045 -0.766 1.00 0.00 O ATOM 319 CB THR A 23 -6.437 -4.536 2.442 1.00 0.00 C ATOM 320 OG1 THR A 23 -5.879 -4.988 3.681 1.00 0.00 O ATOM 321 CG2 THR A 23 -7.792 -5.190 2.222 1.00 0.00 C ATOM 0 H THR A 23 -3.935 -4.145 2.509 1.00 0.00 H new ATOM 0 HA THR A 23 -5.368 -5.943 1.203 1.00 0.00 H new ATOM 0 HB THR A 23 -6.575 -3.455 2.479 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.494 -4.776 4.414 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.453 -4.946 3.054 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.227 -4.822 1.293 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.669 -6.271 2.161 1.00 0.00 H new ATOM 329 N GLN A 24 -5.828 -3.035 -0.274 1.00 0.00 N ATOM 330 CA GLN A 24 -6.334 -2.394 -1.482 1.00 0.00 C ATOM 331 C GLN A 24 -5.262 -1.519 -2.123 1.00 0.00 C ATOM 332 O GLN A 24 -4.269 -1.170 -1.486 1.00 0.00 O ATOM 333 CB GLN A 24 -7.571 -1.554 -1.160 1.00 0.00 C ATOM 334 CG GLN A 24 -8.782 -2.382 -0.762 1.00 0.00 C ATOM 335 CD GLN A 24 -9.431 -3.073 -1.944 1.00 0.00 C ATOM 336 OE1 GLN A 24 -8.748 -3.597 -2.824 1.00 0.00 O ATOM 337 NE2 GLN A 24 -10.759 -3.076 -1.972 1.00 0.00 N ATOM 0 H GLN A 24 -5.291 -2.420 0.337 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.610 -3.176 -2.190 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.331 -0.864 -0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.825 -0.949 -2.030 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.480 -3.131 -0.029 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.514 -1.737 -0.276 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.286 -2.630 -1.221 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.252 -3.525 -2.744 1.00 0.00 H new ATOM 346 N SER A 25 -5.471 -1.167 -3.388 1.00 0.00 N ATOM 347 CA SER A 25 -4.521 -0.335 -4.117 1.00 0.00 C ATOM 348 C SER A 25 -4.405 1.045 -3.477 1.00 0.00 C ATOM 349 O SER A 25 -3.322 1.461 -3.064 1.00 0.00 O ATOM 350 CB SER A 25 -4.948 -0.197 -5.579 1.00 0.00 C ATOM 351 OG SER A 25 -3.997 0.546 -6.321 1.00 0.00 O ATOM 0 H SER A 25 -6.290 -1.445 -3.929 1.00 0.00 H new ATOM 0 HA SER A 25 -3.545 -0.819 -4.075 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.066 -1.186 -6.021 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.920 0.294 -5.632 1.00 0.00 H new ATOM 0 HG SER A 25 -4.293 0.618 -7.252 1.00 0.00 H new ATOM 357 N SER A 26 -5.528 1.751 -3.399 1.00 0.00 N ATOM 358 CA SER A 26 -5.553 3.086 -2.814 1.00 0.00 C ATOM 359 C SER A 26 -4.656 3.156 -1.582 1.00 0.00 C ATOM 360 O SER A 26 -3.902 4.113 -1.403 1.00 0.00 O ATOM 361 CB SER A 26 -6.985 3.475 -2.438 1.00 0.00 C ATOM 362 OG SER A 26 -7.536 2.557 -1.510 1.00 0.00 O ATOM 0 H SER A 26 -6.433 1.420 -3.734 1.00 0.00 H new ATOM 0 HA SER A 26 -5.176 3.788 -3.558 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.992 4.478 -2.010 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.604 3.506 -3.335 1.00 0.00 H new ATOM 0 HG SER A 26 -8.450 2.829 -1.285 1.00 0.00 H new ATOM 368 N SER A 27 -4.743 2.135 -0.735 1.00 0.00 N ATOM 369 CA SER A 27 -3.943 2.081 0.482 1.00 0.00 C ATOM 370 C SER A 27 -2.457 1.976 0.151 1.00 0.00 C ATOM 371 O SER A 27 -1.613 2.547 0.843 1.00 0.00 O ATOM 372 CB SER A 27 -4.370 0.893 1.347 1.00 0.00 C ATOM 373 OG SER A 27 -3.594 0.819 2.530 1.00 0.00 O ATOM 0 H SER A 27 -5.360 1.334 -0.870 1.00 0.00 H new ATOM 0 HA SER A 27 -4.110 3.004 1.038 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.425 0.988 1.605 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.263 -0.031 0.779 1.00 0.00 H new ATOM 0 HG SER A 27 -2.704 0.470 2.316 1.00 0.00 H new ATOM 379 N LEU A 28 -2.145 1.241 -0.911 1.00 0.00 N ATOM 380 CA LEU A 28 -0.761 1.059 -1.335 1.00 0.00 C ATOM 381 C LEU A 28 -0.215 2.333 -1.973 1.00 0.00 C ATOM 382 O LEU A 28 0.903 2.757 -1.681 1.00 0.00 O ATOM 383 CB LEU A 28 -0.659 -0.104 -2.324 1.00 0.00 C ATOM 384 CG LEU A 28 0.540 -0.075 -3.273 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.837 0.057 -2.490 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.563 -1.324 -4.141 1.00 0.00 C ATOM 0 H LEU A 28 -2.831 0.762 -1.494 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.163 0.831 -0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.626 -1.035 -1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.570 -0.127 -2.922 1.00 0.00 H new ATOM 0 HG LEU A 28 0.443 0.794 -3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.679 0.076 -3.182 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.821 0.981 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.942 -0.792 -1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.423 -1.286 -4.810 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.636 -2.207 -3.506 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.353 -1.375 -4.730 1.00 0.00 H new ATOM 398 N THR A 29 -1.014 2.941 -2.845 1.00 0.00 N ATOM 399 CA THR A 29 -0.612 4.167 -3.523 1.00 0.00 C ATOM 400 C THR A 29 -0.143 5.219 -2.525 1.00 0.00 C ATOM 401 O THR A 29 0.939 5.789 -2.670 1.00 0.00 O ATOM 402 CB THR A 29 -1.765 4.749 -4.361 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.193 3.793 -5.338 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.336 6.033 -5.055 1.00 0.00 C ATOM 0 H THR A 29 -1.943 2.604 -3.098 1.00 0.00 H new ATOM 0 HA THR A 29 0.213 3.906 -4.186 1.00 0.00 H new ATOM 0 HB THR A 29 -2.593 4.977 -3.689 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.928 4.171 -5.865 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.167 6.425 -5.641 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.040 6.769 -4.308 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.493 5.826 -5.714 1.00 0.00 H new ATOM 412 N VAL A 30 -0.963 5.473 -1.510 1.00 0.00 N ATOM 413 CA VAL A 30 -0.631 6.456 -0.486 1.00 0.00 C ATOM 414 C VAL A 30 0.714 6.143 0.162 1.00 0.00 C ATOM 415 O VAL A 30 1.382 7.031 0.693 1.00 0.00 O ATOM 416 CB VAL A 30 -1.713 6.515 0.608 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.747 5.214 1.397 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.475 7.701 1.531 1.00 0.00 C ATOM 0 H VAL A 30 -1.862 5.011 -1.375 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.575 7.424 -0.984 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.683 6.647 0.128 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.518 5.275 2.165 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.970 4.386 0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.778 5.048 1.867 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.249 7.727 2.298 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.498 7.603 2.005 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.507 8.624 0.953 1.00 0.00 H new ATOM 428 N HIS A 31 1.106 4.873 0.113 1.00 0.00 N ATOM 429 CA HIS A 31 2.372 4.442 0.694 1.00 0.00 C ATOM 430 C HIS A 31 3.529 4.709 -0.264 1.00 0.00 C ATOM 431 O HIS A 31 4.675 4.855 0.158 1.00 0.00 O ATOM 432 CB HIS A 31 2.317 2.954 1.043 1.00 0.00 C ATOM 433 CG HIS A 31 3.645 2.268 0.950 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.680 2.507 1.829 1.00 0.00 N ATOM 435 CD2 HIS A 31 4.104 1.343 0.075 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.718 1.761 1.498 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.394 1.044 0.437 1.00 0.00 N ATOM 0 H HIS A 31 0.565 4.126 -0.323 1.00 0.00 H new ATOM 0 HA HIS A 31 2.539 5.016 1.606 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.929 2.841 2.055 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.613 2.458 0.374 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.649 3.159 2.613 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.557 0.919 -0.754 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.670 1.741 2.008 1.00 0.00 H new ATOM 445 N GLN A 32 3.219 4.771 -1.555 1.00 0.00 N ATOM 446 CA GLN A 32 4.233 5.019 -2.573 1.00 0.00 C ATOM 447 C GLN A 32 4.876 6.388 -2.379 1.00 0.00 C ATOM 448 O GLN A 32 6.061 6.573 -2.655 1.00 0.00 O ATOM 449 CB GLN A 32 3.618 4.925 -3.970 1.00 0.00 C ATOM 450 CG GLN A 32 2.873 3.623 -4.221 1.00 0.00 C ATOM 451 CD GLN A 32 3.764 2.545 -4.804 1.00 0.00 C ATOM 452 OE1 GLN A 32 4.006 2.509 -6.011 1.00 0.00 O ATOM 453 NE2 GLN A 32 4.259 1.658 -3.949 1.00 0.00 N ATOM 0 H GLN A 32 2.274 4.653 -1.921 1.00 0.00 H new ATOM 0 HA GLN A 32 5.006 4.257 -2.472 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.932 5.760 -4.113 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.408 5.031 -4.714 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.444 3.267 -3.284 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.042 3.810 -4.901 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.033 1.725 -2.957 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.866 0.910 -4.285 1.00 0.00 H new ATOM 462 N ARG A 33 4.086 7.345 -1.903 1.00 0.00 N ATOM 463 CA ARG A 33 4.577 8.698 -1.673 1.00 0.00 C ATOM 464 C ARG A 33 5.829 8.681 -0.801 1.00 0.00 C ATOM 465 O ARG A 33 6.667 9.580 -0.883 1.00 0.00 O ATOM 466 CB ARG A 33 3.494 9.552 -1.012 1.00 0.00 C ATOM 467 CG ARG A 33 3.294 9.246 0.464 1.00 0.00 C ATOM 468 CD ARG A 33 2.002 9.853 0.988 1.00 0.00 C ATOM 469 NE ARG A 33 2.182 11.237 1.418 1.00 0.00 N ATOM 470 CZ ARG A 33 1.292 11.902 2.146 1.00 0.00 C ATOM 471 NH1 ARG A 33 0.166 11.313 2.524 1.00 0.00 N ATOM 472 NH2 ARG A 33 1.528 13.160 2.498 1.00 0.00 N ATOM 0 H ARG A 33 3.103 7.208 -1.669 1.00 0.00 H new ATOM 0 HA ARG A 33 4.833 9.133 -2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.754 10.605 -1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.551 9.399 -1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.277 8.167 0.614 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.138 9.634 1.035 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.240 9.812 0.209 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.635 9.258 1.825 1.00 0.00 H new ATOM 0 HE ARG A 33 3.038 11.719 1.144 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.019 10.346 2.256 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.515 11.826 3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.393 13.617 2.209 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.844 13.670 3.057 1.00 0.00 H new ATOM 486 N ILE A 34 5.949 7.654 0.033 1.00 0.00 N ATOM 487 CA ILE A 34 7.099 7.520 0.919 1.00 0.00 C ATOM 488 C ILE A 34 8.387 7.331 0.124 1.00 0.00 C ATOM 489 O ILE A 34 9.412 7.942 0.428 1.00 0.00 O ATOM 490 CB ILE A 34 6.928 6.334 1.887 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.986 6.713 3.031 1.00 0.00 C ATOM 492 CG2 ILE A 34 8.280 5.895 2.430 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.528 6.444 2.728 1.00 0.00 C ATOM 0 H ILE A 34 5.264 6.902 0.114 1.00 0.00 H new ATOM 0 HA ILE A 34 7.163 8.443 1.495 1.00 0.00 H new ATOM 0 HB ILE A 34 6.489 5.499 1.341 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.271 6.158 3.925 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.112 7.771 3.259 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.143 5.056 3.113 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.922 5.589 1.604 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.745 6.724 2.963 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.919 6.737 3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.226 7.020 1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.388 5.382 2.529 1.00 0.00 H new ATOM 505 N HIS A 35 8.326 6.483 -0.897 1.00 0.00 N ATOM 506 CA HIS A 35 9.488 6.215 -1.738 1.00 0.00 C ATOM 507 C HIS A 35 9.805 7.416 -2.623 1.00 0.00 C ATOM 508 O HIS A 35 10.952 7.620 -3.025 1.00 0.00 O ATOM 509 CB HIS A 35 9.242 4.979 -2.604 1.00 0.00 C ATOM 510 CG HIS A 35 8.853 3.765 -1.819 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.657 3.207 -0.847 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.736 3.002 -1.865 1.00 0.00 C ATOM 513 CE1 HIS A 35 9.052 2.152 -0.331 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.884 2.006 -0.930 1.00 0.00 N ATOM 0 H HIS A 35 7.485 5.970 -1.162 1.00 0.00 H new ATOM 0 HA HIS A 35 10.343 6.029 -1.088 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.456 5.202 -3.326 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.145 4.759 -3.174 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.575 3.555 -0.570 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.886 3.149 -2.516 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.446 1.517 0.449 1.00 0.00 H new ATOM 522 N THR A 36 8.782 8.210 -2.926 1.00 0.00 N ATOM 523 CA THR A 36 8.952 9.389 -3.765 1.00 0.00 C ATOM 524 C THR A 36 9.311 10.612 -2.928 1.00 0.00 C ATOM 525 O THR A 36 8.792 11.704 -3.153 1.00 0.00 O ATOM 526 CB THR A 36 7.676 9.692 -4.574 1.00 0.00 C ATOM 527 OG1 THR A 36 6.666 10.227 -3.712 1.00 0.00 O ATOM 528 CG2 THR A 36 7.156 8.434 -5.254 1.00 0.00 C ATOM 0 H THR A 36 7.827 8.057 -2.602 1.00 0.00 H new ATOM 0 HA THR A 36 9.768 9.171 -4.455 1.00 0.00 H new ATOM 0 HB THR A 36 7.923 10.425 -5.342 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.973 11.079 -3.338 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.255 8.672 -5.819 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.917 8.045 -5.931 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.923 7.682 -4.500 1.00 0.00 H new ATOM 536 N GLY A 37 10.205 10.421 -1.963 1.00 0.00 N ATOM 537 CA GLY A 37 10.619 11.518 -1.107 1.00 0.00 C ATOM 538 C GLY A 37 11.567 11.073 -0.011 1.00 0.00 C ATOM 539 O GLY A 37 12.563 11.740 0.265 1.00 0.00 O ATOM 0 H GLY A 37 10.650 9.526 -1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.103 12.284 -1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.738 11.976 -0.657 1.00 0.00 H new ATOM 543 N GLU A 38 11.254 9.943 0.616 1.00 0.00 N ATOM 544 CA GLU A 38 12.085 9.412 1.690 1.00 0.00 C ATOM 545 C GLU A 38 13.281 8.649 1.127 1.00 0.00 C ATOM 546 O GLU A 38 13.138 7.833 0.216 1.00 0.00 O ATOM 547 CB GLU A 38 11.261 8.494 2.596 1.00 0.00 C ATOM 548 CG GLU A 38 10.057 9.177 3.221 1.00 0.00 C ATOM 549 CD GLU A 38 9.607 8.507 4.505 1.00 0.00 C ATOM 550 OE1 GLU A 38 10.433 7.808 5.129 1.00 0.00 O ATOM 551 OE2 GLU A 38 8.431 8.681 4.886 1.00 0.00 O ATOM 0 H GLU A 38 10.432 9.379 0.399 1.00 0.00 H new ATOM 0 HA GLU A 38 12.456 10.252 2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.921 7.636 2.017 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.902 8.109 3.389 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.301 10.219 3.426 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.233 9.177 2.507 1.00 0.00 H new ATOM 558 N LYS A 39 14.460 8.921 1.675 1.00 0.00 N ATOM 559 CA LYS A 39 15.682 8.262 1.230 1.00 0.00 C ATOM 560 C LYS A 39 15.438 6.777 0.976 1.00 0.00 C ATOM 561 O LYS A 39 15.050 6.026 1.871 1.00 0.00 O ATOM 562 CB LYS A 39 16.789 8.436 2.272 1.00 0.00 C ATOM 563 CG LYS A 39 17.485 9.784 2.200 1.00 0.00 C ATOM 564 CD LYS A 39 18.478 9.961 3.337 1.00 0.00 C ATOM 565 CE LYS A 39 19.370 11.172 3.114 1.00 0.00 C ATOM 566 NZ LYS A 39 18.607 12.448 3.207 1.00 0.00 N ATOM 0 H LYS A 39 14.595 9.594 2.429 1.00 0.00 H new ATOM 0 HA LYS A 39 15.995 8.727 0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.363 8.309 3.267 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.529 7.647 2.139 1.00 0.00 H new ATOM 0 HG2 LYS A 39 18.003 9.876 1.246 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.742 10.581 2.238 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.939 10.073 4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.094 9.066 3.427 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.172 11.174 3.853 1.00 0.00 H new ATOM 0 HE3 LYS A 39 19.840 11.101 2.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.251 13.250 3.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.858 12.458 2.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.179 12.528 4.151 1.00 0.00 H new ATOM 580 N PRO A 40 15.670 6.343 -0.271 1.00 0.00 N ATOM 581 CA PRO A 40 15.484 4.945 -0.671 1.00 0.00 C ATOM 582 C PRO A 40 16.526 4.021 -0.050 1.00 0.00 C ATOM 583 O PRO A 40 17.728 4.266 -0.155 1.00 0.00 O ATOM 584 CB PRO A 40 15.645 4.987 -2.193 1.00 0.00 C ATOM 585 CG PRO A 40 16.494 6.183 -2.451 1.00 0.00 C ATOM 586 CD PRO A 40 16.134 7.184 -1.388 1.00 0.00 C ATOM 0 HA PRO A 40 14.523 4.551 -0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.117 4.078 -2.566 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.679 5.072 -2.691 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.553 5.928 -2.404 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.307 6.587 -3.446 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.992 7.793 -1.103 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.356 7.868 -1.727 1.00 0.00 H new ATOM 594 N SER A 41 16.058 2.958 0.596 1.00 0.00 N ATOM 595 CA SER A 41 16.949 1.999 1.237 1.00 0.00 C ATOM 596 C SER A 41 16.649 0.579 0.766 1.00 0.00 C ATOM 597 O SER A 41 15.871 -0.142 1.390 1.00 0.00 O ATOM 598 CB SER A 41 16.815 2.083 2.759 1.00 0.00 C ATOM 599 OG SER A 41 15.495 1.776 3.172 1.00 0.00 O ATOM 0 H SER A 41 15.066 2.739 0.689 1.00 0.00 H new ATOM 0 HA SER A 41 17.972 2.248 0.956 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.516 1.392 3.228 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.081 3.085 3.096 1.00 0.00 H new ATOM 0 HG SER A 41 15.167 1.001 2.670 1.00 0.00 H new ATOM 605 N GLY A 42 17.272 0.185 -0.340 1.00 0.00 N ATOM 606 CA GLY A 42 17.059 -1.147 -0.877 1.00 0.00 C ATOM 607 C GLY A 42 18.349 -1.930 -1.014 1.00 0.00 C ATOM 608 O GLY A 42 19.336 -1.666 -0.327 1.00 0.00 O ATOM 0 H GLY A 42 17.920 0.764 -0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.374 -1.692 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.579 -1.070 -1.853 1.00 0.00 H new ATOM 612 N PRO A 43 18.352 -2.920 -1.918 1.00 0.00 N ATOM 613 CA PRO A 43 19.524 -3.766 -2.164 1.00 0.00 C ATOM 614 C PRO A 43 20.654 -3.005 -2.849 1.00 0.00 C ATOM 615 O PRO A 43 20.473 -2.447 -3.931 1.00 0.00 O ATOM 616 CB PRO A 43 18.984 -4.863 -3.083 1.00 0.00 C ATOM 617 CG PRO A 43 17.814 -4.243 -3.767 1.00 0.00 C ATOM 618 CD PRO A 43 17.210 -3.291 -2.772 1.00 0.00 C ATOM 0 HA PRO A 43 19.956 -4.143 -1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.738 -5.184 -3.802 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.689 -5.745 -2.515 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.123 -3.718 -4.671 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.092 -5.001 -4.070 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.775 -2.420 -3.262 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.414 -3.763 -2.196 1.00 0.00 H new ATOM 626 N SER A 44 21.820 -2.987 -2.211 1.00 0.00 N ATOM 627 CA SER A 44 22.980 -2.291 -2.758 1.00 0.00 C ATOM 628 C SER A 44 24.094 -3.277 -3.097 1.00 0.00 C ATOM 629 O SER A 44 24.939 -3.588 -2.258 1.00 0.00 O ATOM 630 CB SER A 44 23.491 -1.248 -1.763 1.00 0.00 C ATOM 631 OG SER A 44 22.749 -0.045 -1.860 1.00 0.00 O ATOM 0 H SER A 44 21.987 -3.446 -1.315 1.00 0.00 H new ATOM 0 HA SER A 44 22.673 -1.788 -3.675 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.420 -1.642 -0.749 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.545 -1.045 -1.953 1.00 0.00 H new ATOM 0 HG SER A 44 23.094 0.605 -1.213 1.00 0.00 H new ATOM 637 N SER A 45 24.088 -3.764 -4.334 1.00 0.00 N ATOM 638 CA SER A 45 25.096 -4.717 -4.785 1.00 0.00 C ATOM 639 C SER A 45 26.015 -4.085 -5.825 1.00 0.00 C ATOM 640 O SER A 45 27.234 -4.054 -5.656 1.00 0.00 O ATOM 641 CB SER A 45 24.426 -5.962 -5.369 1.00 0.00 C ATOM 642 OG SER A 45 23.497 -5.613 -6.381 1.00 0.00 O ATOM 0 H SER A 45 23.397 -3.515 -5.041 1.00 0.00 H new ATOM 0 HA SER A 45 25.697 -5.007 -3.923 1.00 0.00 H new ATOM 0 HB2 SER A 45 25.184 -6.628 -5.781 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.917 -6.510 -4.577 1.00 0.00 H new ATOM 0 HG SER A 45 23.083 -6.426 -6.740 1.00 0.00 H new ATOM 648 N GLY A 46 25.421 -3.581 -6.903 1.00 0.00 N ATOM 649 CA GLY A 46 26.201 -2.956 -7.955 1.00 0.00 C ATOM 650 C GLY A 46 25.331 -2.314 -9.018 1.00 0.00 C ATOM 651 O GLY A 46 24.227 -1.871 -8.701 1.00 0.00 O ATOM 0 H GLY A 46 24.414 -3.595 -7.066 1.00 0.00 H new ATOM 0 HA2 GLY A 46 26.854 -2.200 -7.519 1.00 0.00 H new ATOM 0 HA3 GLY A 46 26.844 -3.703 -8.419 1.00 0.00 H new TER 655 GLY A 46 HETATM 656 ZN ZN A 181 6.931 0.181 -0.694 1.00 0.00 ZN