USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot 180:sc= 0 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 SER OG : rot 83:sc= 0.307 USER MOD Single : A 193 GLN : amide:sc= -0.0535 X(o=-0.053,f=0) USER MOD Single : A 195 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.0496) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -24.341 3.662 -1.664 1.00 0.00 N ATOM 2 CA LYS A 1 -22.935 3.625 -2.178 1.00 0.00 C ATOM 3 C LYS A 1 -22.094 2.618 -1.369 1.00 0.00 C ATOM 4 O LYS A 1 -21.131 2.980 -0.715 1.00 0.00 O ATOM 5 CB LYS A 1 -22.399 5.055 -2.011 1.00 0.00 C ATOM 6 CG LYS A 1 -22.866 5.940 -3.176 1.00 0.00 C ATOM 7 CD LYS A 1 -23.610 7.168 -2.635 1.00 0.00 C ATOM 8 CE LYS A 1 -23.463 8.345 -3.611 1.00 0.00 C ATOM 9 NZ LYS A 1 -22.329 9.167 -3.091 1.00 0.00 N ATOM 0 H1 LYS A 1 -24.896 4.345 -2.219 1.00 0.00 H new ATOM 0 H2 LYS A 1 -24.767 2.717 -1.751 1.00 0.00 H new ATOM 0 H3 LYS A 1 -24.338 3.949 -0.665 1.00 0.00 H new ATOM 0 HA LYS A 1 -22.888 3.303 -3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.747 5.473 -1.066 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -21.310 5.040 -1.971 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -22.009 6.256 -3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -23.519 5.371 -3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -24.665 6.931 -2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -23.212 7.443 -1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -23.258 7.992 -4.622 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -24.381 8.931 -3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -22.179 9.986 -3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.553 9.499 -2.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -21.465 8.589 -3.065 1.00 0.00 H new ATOM 22 N LYS A 2 -22.459 1.359 -1.416 1.00 0.00 N ATOM 23 CA LYS A 2 -21.703 0.306 -0.665 1.00 0.00 C ATOM 24 C LYS A 2 -21.308 -0.838 -1.612 1.00 0.00 C ATOM 25 O LYS A 2 -22.058 -1.196 -2.503 1.00 0.00 O ATOM 26 CB LYS A 2 -22.666 -0.196 0.418 1.00 0.00 C ATOM 27 CG LYS A 2 -22.832 0.870 1.509 1.00 0.00 C ATOM 28 CD LYS A 2 -22.606 0.239 2.887 1.00 0.00 C ATOM 29 CE LYS A 2 -23.326 1.064 3.964 1.00 0.00 C ATOM 30 NZ LYS A 2 -24.736 0.568 3.989 1.00 0.00 N ATOM 0 H LYS A 2 -23.257 1.012 -1.948 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.781 0.694 -0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -23.634 -0.429 -0.025 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.285 -1.119 0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -22.122 1.681 1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -23.830 1.305 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -22.977 -0.786 2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -21.539 0.193 3.105 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -22.850 0.936 4.936 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -23.291 2.128 3.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.276 1.094 4.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -25.170 0.709 3.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -24.744 -0.445 4.224 1.00 0.00 H new ATOM 44 N GLY A 171 -20.140 -1.406 -1.420 1.00 0.00 N ATOM 45 CA GLY A 171 -19.682 -2.526 -2.300 1.00 0.00 C ATOM 46 C GLY A 171 -18.866 -3.535 -1.483 1.00 0.00 C ATOM 47 O GLY A 171 -19.383 -4.170 -0.583 1.00 0.00 O ATOM 0 H GLY A 171 -19.482 -1.139 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -20.543 -3.021 -2.750 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -19.077 -2.133 -3.117 1.00 0.00 H new ATOM 51 N PHE A 172 -17.599 -3.683 -1.796 1.00 0.00 N ATOM 52 CA PHE A 172 -16.732 -4.650 -1.048 1.00 0.00 C ATOM 53 C PHE A 172 -15.533 -3.927 -0.416 1.00 0.00 C ATOM 54 O PHE A 172 -14.895 -3.119 -1.068 1.00 0.00 O ATOM 55 CB PHE A 172 -16.257 -5.666 -2.093 1.00 0.00 C ATOM 56 CG PHE A 172 -17.206 -6.842 -2.123 1.00 0.00 C ATOM 57 CD1 PHE A 172 -16.984 -7.943 -1.287 1.00 0.00 C ATOM 58 CD2 PHE A 172 -18.309 -6.830 -2.987 1.00 0.00 C ATOM 59 CE1 PHE A 172 -17.864 -9.031 -1.314 1.00 0.00 C ATOM 60 CE2 PHE A 172 -19.188 -7.919 -3.014 1.00 0.00 C ATOM 61 CZ PHE A 172 -18.966 -9.019 -2.178 1.00 0.00 C ATOM 0 H PHE A 172 -17.126 -3.172 -2.542 1.00 0.00 H new ATOM 0 HA PHE A 172 -17.274 -5.130 -0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -16.211 -5.197 -3.076 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -15.249 -6.005 -1.854 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -16.134 -7.953 -0.621 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -18.481 -5.981 -3.632 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -17.693 -9.880 -0.668 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -20.038 -7.910 -3.680 1.00 0.00 H new ATOM 0 HZ PHE A 172 -19.645 -9.859 -2.199 1.00 0.00 H new ATOM 71 N PRO A 173 -15.260 -4.242 0.835 1.00 0.00 N ATOM 72 CA PRO A 173 -14.120 -3.612 1.555 1.00 0.00 C ATOM 73 C PRO A 173 -12.794 -4.290 1.158 1.00 0.00 C ATOM 74 O PRO A 173 -12.175 -4.984 1.948 1.00 0.00 O ATOM 75 CB PRO A 173 -14.460 -3.842 3.028 1.00 0.00 C ATOM 76 CG PRO A 173 -15.345 -5.046 3.054 1.00 0.00 C ATOM 77 CD PRO A 173 -15.976 -5.199 1.695 1.00 0.00 C ATOM 0 HA PRO A 173 -13.987 -2.555 1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -13.558 -4.006 3.617 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -14.965 -2.975 3.453 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.768 -5.936 3.307 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.113 -4.936 3.819 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.872 -6.218 1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -17.043 -4.979 1.728 1.00 0.00 H new ATOM 85 N PHE A 174 -12.358 -4.086 -0.063 1.00 0.00 N ATOM 86 CA PHE A 174 -11.076 -4.703 -0.528 1.00 0.00 C ATOM 87 C PHE A 174 -9.951 -3.660 -0.608 1.00 0.00 C ATOM 88 O PHE A 174 -8.794 -4.016 -0.748 1.00 0.00 O ATOM 89 CB PHE A 174 -11.365 -5.311 -1.903 1.00 0.00 C ATOM 90 CG PHE A 174 -10.493 -6.530 -2.093 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.868 -7.755 -1.528 1.00 0.00 C ATOM 92 CD2 PHE A 174 -9.306 -6.434 -2.830 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.057 -8.883 -1.700 1.00 0.00 C ATOM 94 CE2 PHE A 174 -8.496 -7.562 -3.003 1.00 0.00 C ATOM 95 CZ PHE A 174 -8.871 -8.787 -2.438 1.00 0.00 C ATOM 0 H PHE A 174 -12.838 -3.516 -0.760 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.733 -5.464 0.173 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.417 -5.585 -1.980 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -11.167 -4.580 -2.687 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.783 -7.830 -0.959 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -9.016 -5.489 -3.265 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.346 -9.828 -1.263 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -7.581 -7.488 -3.572 1.00 0.00 H new ATOM 0 HZ PHE A 174 -8.246 -9.657 -2.571 1.00 0.00 H new ATOM 105 N SER A 175 -10.268 -2.386 -0.510 1.00 0.00 N ATOM 106 CA SER A 175 -9.205 -1.329 -0.569 1.00 0.00 C ATOM 107 C SER A 175 -8.239 -1.526 0.603 1.00 0.00 C ATOM 108 O SER A 175 -7.044 -1.346 0.462 1.00 0.00 O ATOM 109 CB SER A 175 -9.920 0.022 -0.474 1.00 0.00 C ATOM 110 OG SER A 175 -10.938 0.093 -1.468 1.00 0.00 O ATOM 0 H SER A 175 -11.218 -2.034 -0.392 1.00 0.00 H new ATOM 0 HA SER A 175 -8.626 -1.381 -1.491 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.356 0.146 0.517 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.206 0.834 -0.612 1.00 0.00 H new ATOM 0 HG SER A 175 -11.396 0.957 -1.406 1.00 0.00 H new ATOM 116 N ILE A 176 -8.759 -1.913 1.745 1.00 0.00 N ATOM 117 CA ILE A 176 -7.890 -2.155 2.940 1.00 0.00 C ATOM 118 C ILE A 176 -6.929 -3.318 2.627 1.00 0.00 C ATOM 119 O ILE A 176 -5.815 -3.340 3.104 1.00 0.00 O ATOM 120 CB ILE A 176 -8.835 -2.478 4.114 1.00 0.00 C ATOM 121 CG1 ILE A 176 -8.021 -2.546 5.412 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.559 -3.815 3.896 1.00 0.00 C ATOM 123 CD1 ILE A 176 -8.950 -2.389 6.617 1.00 0.00 C ATOM 0 H ILE A 176 -9.754 -2.072 1.900 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.277 -1.291 3.198 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.586 -1.691 4.178 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -7.492 -3.497 5.471 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -7.265 -1.760 5.419 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.218 -4.014 4.741 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.148 -3.765 2.981 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.825 -4.617 3.811 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -8.366 -2.438 7.536 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -9.458 -1.426 6.561 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -9.689 -3.190 6.614 1.00 0.00 H new ATOM 135 N PHE A 177 -7.355 -4.264 1.813 1.00 0.00 N ATOM 136 CA PHE A 177 -6.482 -5.418 1.436 1.00 0.00 C ATOM 137 C PHE A 177 -5.337 -4.880 0.567 1.00 0.00 C ATOM 138 O PHE A 177 -4.206 -5.294 0.714 1.00 0.00 O ATOM 139 CB PHE A 177 -7.379 -6.372 0.635 1.00 0.00 C ATOM 140 CG PHE A 177 -6.749 -7.744 0.564 1.00 0.00 C ATOM 141 CD1 PHE A 177 -5.763 -8.014 -0.394 1.00 0.00 C ATOM 142 CD2 PHE A 177 -7.153 -8.746 1.454 1.00 0.00 C ATOM 143 CE1 PHE A 177 -5.183 -9.286 -0.460 1.00 0.00 C ATOM 144 CE2 PHE A 177 -6.573 -10.018 1.388 1.00 0.00 C ATOM 145 CZ PHE A 177 -5.587 -10.288 0.431 1.00 0.00 C ATOM 0 H PHE A 177 -8.284 -4.280 1.392 1.00 0.00 H new ATOM 0 HA PHE A 177 -6.049 -5.932 2.294 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -8.361 -6.439 1.103 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -7.531 -5.981 -0.371 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -5.451 -7.241 -1.081 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -7.913 -8.537 2.192 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -4.423 -9.495 -1.199 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -6.886 -10.791 2.075 1.00 0.00 H new ATOM 0 HZ PHE A 177 -5.138 -11.269 0.380 1.00 0.00 H new ATOM 155 N LEU A 178 -5.631 -3.948 -0.319 1.00 0.00 N ATOM 156 CA LEU A 178 -4.573 -3.352 -1.193 1.00 0.00 C ATOM 157 C LEU A 178 -3.666 -2.493 -0.315 1.00 0.00 C ATOM 158 O LEU A 178 -2.463 -2.491 -0.474 1.00 0.00 O ATOM 159 CB LEU A 178 -5.301 -2.498 -2.240 1.00 0.00 C ATOM 160 CG LEU A 178 -5.491 -3.304 -3.529 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.578 -4.362 -3.324 1.00 0.00 C ATOM 162 CD2 LEU A 178 -5.909 -2.361 -4.661 1.00 0.00 C ATOM 0 H LEU A 178 -6.568 -3.576 -0.471 1.00 0.00 H new ATOM 0 HA LEU A 178 -3.960 -4.104 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.269 -2.180 -1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.728 -1.594 -2.447 1.00 0.00 H new ATOM 0 HG LEU A 178 -4.553 -3.796 -3.787 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -6.709 -4.932 -4.244 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -6.283 -5.035 -2.519 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -7.517 -3.873 -3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -6.045 -2.932 -5.579 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -6.846 -1.869 -4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -5.135 -1.609 -4.813 1.00 0.00 H new ATOM 174 N LEU A 179 -4.253 -1.786 0.623 1.00 0.00 N ATOM 175 CA LEU A 179 -3.456 -0.930 1.555 1.00 0.00 C ATOM 176 C LEU A 179 -2.588 -1.866 2.404 1.00 0.00 C ATOM 177 O LEU A 179 -1.408 -1.626 2.585 1.00 0.00 O ATOM 178 CB LEU A 179 -4.473 -0.169 2.420 1.00 0.00 C ATOM 179 CG LEU A 179 -3.998 1.271 2.639 1.00 0.00 C ATOM 180 CD1 LEU A 179 -5.150 2.115 3.190 1.00 0.00 C ATOM 181 CD2 LEU A 179 -2.839 1.284 3.641 1.00 0.00 C ATOM 0 H LEU A 179 -5.260 -1.767 0.782 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.806 -0.219 1.045 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.449 -0.169 1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.595 -0.671 3.380 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.664 1.686 1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -4.809 3.139 3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -5.976 2.111 2.479 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.486 1.697 4.139 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -2.503 2.309 3.795 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -3.174 0.865 4.590 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -2.015 0.687 3.252 1.00 0.00 H new ATOM 193 N ALA A 180 -3.168 -2.943 2.899 1.00 0.00 N ATOM 194 CA ALA A 180 -2.389 -3.928 3.713 1.00 0.00 C ATOM 195 C ALA A 180 -1.287 -4.495 2.808 1.00 0.00 C ATOM 196 O ALA A 180 -0.143 -4.609 3.210 1.00 0.00 O ATOM 197 CB ALA A 180 -3.382 -5.022 4.117 1.00 0.00 C ATOM 0 H ALA A 180 -4.152 -3.178 2.770 1.00 0.00 H new ATOM 0 HA ALA A 180 -1.929 -3.494 4.601 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -2.870 -5.775 4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.191 -4.582 4.700 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.793 -5.489 3.222 1.00 0.00 H new ATOM 203 N LEU A 181 -1.637 -4.827 1.578 1.00 0.00 N ATOM 204 CA LEU A 181 -0.627 -5.368 0.612 1.00 0.00 C ATOM 205 C LEU A 181 0.452 -4.300 0.378 1.00 0.00 C ATOM 206 O LEU A 181 1.630 -4.608 0.342 1.00 0.00 O ATOM 207 CB LEU A 181 -1.399 -5.666 -0.686 1.00 0.00 C ATOM 208 CG LEU A 181 -0.800 -6.866 -1.440 1.00 0.00 C ATOM 209 CD1 LEU A 181 0.597 -6.524 -1.964 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.714 -8.088 -0.517 1.00 0.00 C ATOM 0 H LEU A 181 -2.583 -4.744 1.206 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.133 -6.268 0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.444 -5.869 -0.450 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.383 -4.786 -1.330 1.00 0.00 H new ATOM 0 HG LEU A 181 -1.451 -7.098 -2.283 1.00 0.00 H new ATOM 0 HD11 LEU A 181 1.007 -7.383 -2.495 1.00 0.00 H new ATOM 0 HD12 LEU A 181 0.533 -5.674 -2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 181 1.248 -6.271 -1.127 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.288 -8.929 -1.065 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -0.080 -7.854 0.338 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -1.712 -8.351 -0.168 1.00 0.00 H new ATOM 222 N LEU A 182 0.051 -3.048 0.231 1.00 0.00 N ATOM 223 CA LEU A 182 1.038 -1.939 0.010 1.00 0.00 C ATOM 224 C LEU A 182 1.983 -1.815 1.216 1.00 0.00 C ATOM 225 O LEU A 182 3.154 -1.533 1.044 1.00 0.00 O ATOM 226 CB LEU A 182 0.211 -0.659 -0.166 1.00 0.00 C ATOM 227 CG LEU A 182 1.117 0.485 -0.641 1.00 0.00 C ATOM 228 CD1 LEU A 182 0.505 1.161 -1.869 1.00 0.00 C ATOM 229 CD2 LEU A 182 1.271 1.517 0.481 1.00 0.00 C ATOM 0 H LEU A 182 -0.925 -2.751 0.256 1.00 0.00 H new ATOM 0 HA LEU A 182 1.661 -2.128 -0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.587 -0.827 -0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 182 -0.265 -0.390 0.777 1.00 0.00 H new ATOM 0 HG LEU A 182 2.094 0.079 -0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.154 1.972 -2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.399 0.431 -2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.475 1.563 -1.612 1.00 0.00 H new ATOM 0 HD21 LEU A 182 1.915 2.329 0.143 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.292 1.916 0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 182 1.716 1.041 1.355 1.00 0.00 H new ATOM 241 N SER A 183 1.501 -2.029 2.423 1.00 0.00 N ATOM 242 CA SER A 183 2.401 -1.929 3.623 1.00 0.00 C ATOM 243 C SER A 183 3.458 -3.042 3.576 1.00 0.00 C ATOM 244 O SER A 183 4.568 -2.875 4.043 1.00 0.00 O ATOM 245 CB SER A 183 1.509 -2.086 4.857 1.00 0.00 C ATOM 246 OG SER A 183 2.254 -1.714 6.014 1.00 0.00 O ATOM 0 H SER A 183 0.530 -2.267 2.628 1.00 0.00 H new ATOM 0 HA SER A 183 2.927 -0.975 3.647 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.621 -1.461 4.763 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.165 -3.117 4.945 1.00 0.00 H new ATOM 0 HG SER A 183 1.691 -1.810 6.810 1.00 0.00 H new ATOM 252 N CYS A 184 3.109 -4.167 3.005 1.00 0.00 N ATOM 253 CA CYS A 184 4.066 -5.310 2.897 1.00 0.00 C ATOM 254 C CYS A 184 5.066 -5.055 1.758 1.00 0.00 C ATOM 255 O CYS A 184 6.228 -5.398 1.871 1.00 0.00 O ATOM 256 CB CYS A 184 3.202 -6.540 2.596 1.00 0.00 C ATOM 257 SG CYS A 184 4.076 -8.036 3.116 1.00 0.00 S ATOM 0 H CYS A 184 2.188 -4.344 2.603 1.00 0.00 H new ATOM 0 HA CYS A 184 4.649 -5.445 3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.248 -6.464 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 184 2.979 -6.589 1.530 1.00 0.00 H new ATOM 0 HG CYS A 184 3.341 -9.078 2.862 1.00 0.00 H new ATOM 263 N ILE A 185 4.626 -4.458 0.669 1.00 0.00 N ATOM 264 CA ILE A 185 5.559 -4.184 -0.478 1.00 0.00 C ATOM 265 C ILE A 185 6.340 -2.873 -0.290 1.00 0.00 C ATOM 266 O ILE A 185 7.361 -2.676 -0.925 1.00 0.00 O ATOM 267 CB ILE A 185 4.711 -4.147 -1.765 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.625 -3.066 -1.690 1.00 0.00 C ATOM 269 CG2 ILE A 185 4.046 -5.508 -1.993 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.506 -2.353 -3.040 1.00 0.00 C ATOM 0 H ILE A 185 3.664 -4.150 0.526 1.00 0.00 H new ATOM 0 HA ILE A 185 6.310 -4.972 -0.535 1.00 0.00 H new ATOM 0 HB ILE A 185 5.379 -3.913 -2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.669 -3.516 -1.421 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.869 -2.346 -0.909 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.449 -5.473 -2.904 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.813 -6.276 -2.091 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.402 -5.745 -1.146 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.733 -1.587 -2.980 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.459 -1.888 -3.291 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.241 -3.076 -3.811 1.00 0.00 H new ATOM 282 N THR A 186 5.889 -1.985 0.564 1.00 0.00 N ATOM 283 CA THR A 186 6.630 -0.695 0.775 1.00 0.00 C ATOM 284 C THR A 186 7.860 -0.895 1.684 1.00 0.00 C ATOM 285 O THR A 186 8.776 -0.094 1.644 1.00 0.00 O ATOM 286 CB THR A 186 5.619 0.301 1.378 1.00 0.00 C ATOM 287 OG1 THR A 186 6.103 1.635 1.219 1.00 0.00 O ATOM 288 CG2 THR A 186 5.377 0.020 2.866 1.00 0.00 C ATOM 0 H THR A 186 5.043 -2.095 1.123 1.00 0.00 H new ATOM 0 HA THR A 186 7.024 -0.311 -0.166 1.00 0.00 H new ATOM 0 HB THR A 186 4.673 0.182 0.849 1.00 0.00 H new ATOM 0 HG1 THR A 186 5.457 2.265 1.602 1.00 0.00 H new ATOM 0 HG21 THR A 186 4.660 0.740 3.260 1.00 0.00 H new ATOM 0 HG22 THR A 186 4.982 -0.989 2.986 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.317 0.109 3.411 1.00 0.00 H new ATOM 296 N VAL A 187 7.901 -1.939 2.492 1.00 0.00 N ATOM 297 CA VAL A 187 9.090 -2.164 3.387 1.00 0.00 C ATOM 298 C VAL A 187 10.380 -2.335 2.551 1.00 0.00 C ATOM 299 O VAL A 187 11.341 -1.623 2.790 1.00 0.00 O ATOM 300 CB VAL A 187 8.775 -3.420 4.223 1.00 0.00 C ATOM 301 CG1 VAL A 187 10.024 -3.873 4.986 1.00 0.00 C ATOM 302 CG2 VAL A 187 7.672 -3.098 5.235 1.00 0.00 C ATOM 0 H VAL A 187 7.165 -2.641 2.569 1.00 0.00 H new ATOM 0 HA VAL A 187 9.267 -1.309 4.040 1.00 0.00 H new ATOM 0 HB VAL A 187 8.449 -4.214 3.552 1.00 0.00 H new ATOM 0 HG11 VAL A 187 9.790 -4.761 5.573 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.819 -4.106 4.277 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.353 -3.075 5.651 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.450 -3.987 5.826 1.00 0.00 H new ATOM 0 HG22 VAL A 187 8.006 -2.298 5.895 1.00 0.00 H new ATOM 0 HG23 VAL A 187 6.774 -2.780 4.705 1.00 0.00 H new ATOM 312 N PRO A 188 10.381 -3.253 1.595 1.00 0.00 N ATOM 313 CA PRO A 188 11.593 -3.461 0.745 1.00 0.00 C ATOM 314 C PRO A 188 11.849 -2.239 -0.150 1.00 0.00 C ATOM 315 O PRO A 188 12.982 -1.923 -0.462 1.00 0.00 O ATOM 316 CB PRO A 188 11.261 -4.712 -0.067 1.00 0.00 C ATOM 317 CG PRO A 188 9.771 -4.758 -0.101 1.00 0.00 C ATOM 318 CD PRO A 188 9.299 -4.175 1.202 1.00 0.00 C ATOM 0 HA PRO A 188 12.508 -3.584 1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 188 11.678 -4.654 -1.072 1.00 0.00 H new ATOM 0 HB3 PRO A 188 11.674 -5.607 0.398 1.00 0.00 H new ATOM 0 HG2 PRO A 188 9.384 -4.187 -0.945 1.00 0.00 H new ATOM 0 HG3 PRO A 188 9.417 -5.782 -0.220 1.00 0.00 H new ATOM 0 HD2 PRO A 188 8.351 -3.650 1.084 1.00 0.00 H new ATOM 0 HD3 PRO A 188 9.143 -4.950 1.952 1.00 0.00 H new ATOM 326 N VAL A 189 10.803 -1.550 -0.545 1.00 0.00 N ATOM 327 CA VAL A 189 10.955 -0.333 -1.409 1.00 0.00 C ATOM 328 C VAL A 189 11.699 0.750 -0.615 1.00 0.00 C ATOM 329 O VAL A 189 12.563 1.432 -1.137 1.00 0.00 O ATOM 330 CB VAL A 189 9.524 0.102 -1.782 1.00 0.00 C ATOM 331 CG1 VAL A 189 9.534 1.477 -2.459 1.00 0.00 C ATOM 332 CG2 VAL A 189 8.915 -0.917 -2.752 1.00 0.00 C ATOM 0 H VAL A 189 9.840 -1.782 -0.303 1.00 0.00 H new ATOM 0 HA VAL A 189 11.534 -0.520 -2.313 1.00 0.00 H new ATOM 0 HB VAL A 189 8.933 0.157 -0.867 1.00 0.00 H new ATOM 0 HG11 VAL A 189 8.514 1.765 -2.714 1.00 0.00 H new ATOM 0 HG12 VAL A 189 9.960 2.214 -1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 189 10.136 1.431 -3.367 1.00 0.00 H new ATOM 0 HG21 VAL A 189 7.903 -0.609 -3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 189 9.525 -0.970 -3.654 1.00 0.00 H new ATOM 0 HG23 VAL A 189 8.884 -1.898 -2.277 1.00 0.00 H new ATOM 342 N SER A 190 11.368 0.890 0.645 1.00 0.00 N ATOM 343 CA SER A 190 12.045 1.907 1.513 1.00 0.00 C ATOM 344 C SER A 190 13.517 1.522 1.704 1.00 0.00 C ATOM 345 O SER A 190 14.388 2.371 1.705 1.00 0.00 O ATOM 346 CB SER A 190 11.302 1.886 2.852 1.00 0.00 C ATOM 347 OG SER A 190 10.013 2.465 2.682 1.00 0.00 O ATOM 0 H SER A 190 10.651 0.338 1.115 1.00 0.00 H new ATOM 0 HA SER A 190 12.021 2.903 1.070 1.00 0.00 H new ATOM 0 HB2 SER A 190 11.209 0.862 3.214 1.00 0.00 H new ATOM 0 HB3 SER A 190 11.866 2.439 3.603 1.00 0.00 H new ATOM 0 HG SER A 190 9.395 1.790 2.331 1.00 0.00 H new ATOM 353 N ALA A 191 13.785 0.245 1.850 1.00 0.00 N ATOM 354 CA ALA A 191 15.194 -0.241 2.031 1.00 0.00 C ATOM 355 C ALA A 191 16.023 0.079 0.783 1.00 0.00 C ATOM 356 O ALA A 191 17.195 0.384 0.872 1.00 0.00 O ATOM 357 CB ALA A 191 15.092 -1.753 2.247 1.00 0.00 C ATOM 0 H ALA A 191 13.079 -0.491 1.852 1.00 0.00 H new ATOM 0 HA ALA A 191 15.687 0.243 2.874 1.00 0.00 H new ATOM 0 HB1 ALA A 191 16.090 -2.169 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.489 -1.954 3.132 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.625 -2.214 1.377 1.00 0.00 H new ATOM 363 N ALA A 192 15.410 0.021 -0.373 1.00 0.00 N ATOM 364 CA ALA A 192 16.136 0.335 -1.643 1.00 0.00 C ATOM 365 C ALA A 192 16.430 1.844 -1.692 1.00 0.00 C ATOM 366 O ALA A 192 17.462 2.262 -2.183 1.00 0.00 O ATOM 367 CB ALA A 192 15.188 -0.074 -2.775 1.00 0.00 C ATOM 0 H ALA A 192 14.429 -0.233 -0.492 1.00 0.00 H new ATOM 0 HA ALA A 192 17.087 -0.191 -1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 192 15.660 0.130 -3.736 1.00 0.00 H new ATOM 0 HB2 ALA A 192 14.967 -1.139 -2.698 1.00 0.00 H new ATOM 0 HB3 ALA A 192 14.262 0.495 -2.697 1.00 0.00 H new ATOM 373 N GLN A 193 15.527 2.652 -1.176 1.00 0.00 N ATOM 374 CA GLN A 193 15.729 4.137 -1.169 1.00 0.00 C ATOM 375 C GLN A 193 16.788 4.529 -0.126 1.00 0.00 C ATOM 376 O GLN A 193 17.577 5.425 -0.362 1.00 0.00 O ATOM 377 CB GLN A 193 14.366 4.748 -0.811 1.00 0.00 C ATOM 378 CG GLN A 193 13.774 5.460 -2.033 1.00 0.00 C ATOM 379 CD GLN A 193 14.276 6.907 -2.084 1.00 0.00 C ATOM 380 OE1 GLN A 193 13.592 7.814 -1.651 1.00 0.00 O ATOM 381 NE2 GLN A 193 15.447 7.168 -2.598 1.00 0.00 N ATOM 0 H GLN A 193 14.651 2.340 -0.756 1.00 0.00 H new ATOM 0 HA GLN A 193 16.084 4.497 -2.135 1.00 0.00 H new ATOM 0 HB2 GLN A 193 13.686 3.967 -0.470 1.00 0.00 H new ATOM 0 HB3 GLN A 193 14.479 5.454 0.012 1.00 0.00 H new ATOM 0 HG2 GLN A 193 14.058 4.934 -2.945 1.00 0.00 H new ATOM 0 HG3 GLN A 193 12.685 5.445 -1.982 1.00 0.00 H new ATOM 0 HE21 GLN A 193 16.024 6.410 -2.962 1.00 0.00 H new ATOM 0 HE22 GLN A 193 15.785 8.130 -2.635 1.00 0.00 H new ATOM 390 N VAL A 194 16.815 3.868 1.014 1.00 0.00 N ATOM 391 CA VAL A 194 17.835 4.209 2.067 1.00 0.00 C ATOM 392 C VAL A 194 19.217 3.601 1.750 1.00 0.00 C ATOM 393 O VAL A 194 20.163 3.815 2.486 1.00 0.00 O ATOM 394 CB VAL A 194 17.301 3.686 3.416 1.00 0.00 C ATOM 395 CG1 VAL A 194 15.989 4.388 3.777 1.00 0.00 C ATOM 396 CG2 VAL A 194 17.069 2.171 3.369 1.00 0.00 C ATOM 0 H VAL A 194 16.178 3.110 1.260 1.00 0.00 H new ATOM 0 HA VAL A 194 17.979 5.289 2.101 1.00 0.00 H new ATOM 0 HB VAL A 194 18.052 3.902 4.176 1.00 0.00 H new ATOM 0 HG11 VAL A 194 15.624 4.009 4.731 1.00 0.00 H new ATOM 0 HG12 VAL A 194 16.160 5.462 3.855 1.00 0.00 H new ATOM 0 HG13 VAL A 194 15.247 4.194 3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 194 16.693 1.830 4.334 1.00 0.00 H new ATOM 0 HG22 VAL A 194 16.340 1.938 2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 194 18.009 1.666 3.147 1.00 0.00 H new ATOM 406 N LYS A 195 19.343 2.857 0.672 1.00 0.00 N ATOM 407 CA LYS A 195 20.658 2.242 0.308 1.00 0.00 C ATOM 408 C LYS A 195 21.543 3.270 -0.418 1.00 0.00 C ATOM 409 O LYS A 195 22.673 3.451 0.008 1.00 0.00 O ATOM 410 CB LYS A 195 20.309 1.062 -0.609 1.00 0.00 C ATOM 411 CG LYS A 195 21.581 0.304 -1.008 1.00 0.00 C ATOM 412 CD LYS A 195 21.545 -0.008 -2.509 1.00 0.00 C ATOM 413 CE LYS A 195 22.545 -1.125 -2.836 1.00 0.00 C ATOM 414 NZ LYS A 195 21.846 -2.405 -2.509 1.00 0.00 N ATOM 415 OXT LYS A 195 21.081 3.858 -1.385 1.00 0.00 O ATOM 0 H LYS A 195 18.582 2.650 0.025 1.00 0.00 H new ATOM 0 HA LYS A 195 21.220 1.914 1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 195 19.620 0.388 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 195 19.798 1.425 -1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 195 22.462 0.901 -0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 195 21.660 -0.620 -0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 195 20.540 -0.311 -2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 195 21.787 0.888 -3.081 1.00 0.00 H new ATOM 0 HE2 LYS A 195 22.835 -1.095 -3.886 1.00 0.00 H new ATOM 0 HE3 LYS A 195 23.458 -1.017 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 22.536 -3.096 -2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 21.123 -2.230 -1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 21.392 -2.781 -3.366 1.00 0.00 H new TER 429 LYS A 195