USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 ASN : amide:sc= -0.282 K(o=-0.28,f=-3.1!) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 138:sc= -0.208 (180deg=-1.85) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= 0.359 (180deg=-0.456) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.231 -19.300 5.490 1.00 0.00 N ATOM 2 CA LYS A 1 -1.003 -19.002 4.774 1.00 0.00 C ATOM 3 C LYS A 1 -1.264 -17.879 3.768 1.00 0.00 C ATOM 4 O LYS A 1 -1.275 -16.703 4.134 1.00 0.00 O ATOM 5 CB LYS A 1 -0.430 -20.271 4.142 1.00 0.00 C ATOM 6 CG LYS A 1 0.581 -20.941 5.077 1.00 0.00 C ATOM 7 CD LYS A 1 1.539 -21.841 4.293 1.00 0.00 C ATOM 8 CE LYS A 1 2.793 -21.073 3.873 1.00 0.00 C ATOM 9 NZ LYS A 1 3.065 -21.273 2.432 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.057 -20.063 6.175 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.554 -18.450 5.994 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.962 -19.601 4.815 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.238 -18.643 5.463 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.239 -20.966 3.916 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.052 -20.025 3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.148 -20.179 5.612 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.053 -21.531 5.827 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.821 -22.698 4.905 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.035 -22.232 3.409 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.663 -20.011 4.081 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.647 -21.410 4.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.920 -20.745 2.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.210 -22.285 2.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.257 -20.930 1.875 1.00 0.00 H new ATOM 19 N ASN A 2 -1.468 -18.279 2.522 1.00 0.00 N ATOM 20 CA ASN A 2 -1.728 -17.320 1.461 1.00 0.00 C ATOM 21 C ASN A 2 -0.531 -16.377 1.327 1.00 0.00 C ATOM 22 O ASN A 2 -0.460 -15.356 2.010 1.00 0.00 O ATOM 23 CB ASN A 2 -2.964 -16.474 1.774 1.00 0.00 C ATOM 24 CG ASN A 2 -4.215 -17.347 1.876 1.00 0.00 C ATOM 25 OD1 ASN A 2 -4.149 -18.555 2.037 1.00 0.00 O ATOM 26 ND2 ASN A 2 -5.356 -16.672 1.773 1.00 0.00 N ATOM 0 H ASN A 2 -1.459 -19.254 2.223 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.895 -17.875 0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.814 -15.937 2.711 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.102 -15.724 0.995 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.247 -17.165 1.828 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.340 -15.661 1.639 1.00 0.00 H new ATOM 32 N THR A 3 0.382 -16.753 0.442 1.00 0.00 N ATOM 33 CA THR A 3 1.572 -15.953 0.209 1.00 0.00 C ATOM 34 C THR A 3 1.277 -14.837 -0.795 1.00 0.00 C ATOM 35 O THR A 3 1.898 -14.770 -1.855 1.00 0.00 O ATOM 36 CB THR A 3 2.693 -16.893 -0.240 1.00 0.00 C ATOM 37 OG1 THR A 3 3.045 -17.603 0.944 1.00 0.00 O ATOM 38 CG2 THR A 3 3.970 -16.142 -0.619 1.00 0.00 C ATOM 0 H THR A 3 0.321 -17.601 -0.122 1.00 0.00 H new ATOM 0 HA THR A 3 1.895 -15.450 1.121 1.00 0.00 H new ATOM 0 HB THR A 3 2.353 -17.483 -1.092 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.765 -18.237 0.743 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.733 -16.856 -0.930 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.759 -15.456 -1.439 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.330 -15.578 0.242 1.00 0.00 H new ATOM 46 N ALA A 4 0.329 -13.988 -0.425 1.00 0.00 N ATOM 47 CA ALA A 4 -0.056 -12.878 -1.279 1.00 0.00 C ATOM 48 C ALA A 4 0.174 -11.562 -0.533 1.00 0.00 C ATOM 49 O ALA A 4 -0.404 -10.535 -0.886 1.00 0.00 O ATOM 50 CB ALA A 4 -1.511 -13.052 -1.719 1.00 0.00 C ATOM 0 H ALA A 4 -0.184 -14.047 0.455 1.00 0.00 H new ATOM 0 HA ALA A 4 0.557 -12.858 -2.180 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.799 -12.219 -2.360 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.615 -13.987 -2.270 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.156 -13.075 -0.841 1.00 0.00 H new ATOM 56 N GLY A 5 1.020 -11.635 0.485 1.00 0.00 N ATOM 57 CA GLY A 5 1.334 -10.463 1.283 1.00 0.00 C ATOM 58 C GLY A 5 2.723 -9.922 0.941 1.00 0.00 C ATOM 59 O GLY A 5 2.958 -8.716 1.011 1.00 0.00 O ATOM 0 H GLY A 5 1.497 -12.488 0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.586 -9.690 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.290 -10.717 2.342 1.00 0.00 H new ATOM 63 N GLU A 6 3.607 -10.839 0.580 1.00 0.00 N ATOM 64 CA GLU A 6 4.968 -10.469 0.226 1.00 0.00 C ATOM 65 C GLU A 6 4.960 -9.410 -0.879 1.00 0.00 C ATOM 66 O GLU A 6 5.949 -8.705 -1.075 1.00 0.00 O ATOM 67 CB GLU A 6 5.778 -11.696 -0.197 1.00 0.00 C ATOM 68 CG GLU A 6 7.128 -11.735 0.521 1.00 0.00 C ATOM 69 CD GLU A 6 8.252 -11.249 -0.397 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.530 -10.042 -0.451 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.845 -12.175 -1.071 1.00 0.00 O ATOM 0 H GLU A 6 3.408 -11.838 0.525 1.00 0.00 H new ATOM 0 HA GLU A 6 5.448 -10.044 1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.216 -12.602 0.028 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.936 -11.678 -1.275 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.087 -11.111 1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.338 -12.752 0.852 1.00 0.00 H new ATOM 77 N MET A 7 3.833 -9.332 -1.572 1.00 0.00 N ATOM 78 CA MET A 7 3.684 -8.372 -2.652 1.00 0.00 C ATOM 79 C MET A 7 2.925 -7.129 -2.180 1.00 0.00 C ATOM 80 O MET A 7 3.520 -6.070 -1.988 1.00 0.00 O ATOM 81 CB MET A 7 2.929 -9.021 -3.813 1.00 0.00 C ATOM 82 CG MET A 7 3.887 -9.773 -4.739 1.00 0.00 C ATOM 83 SD MET A 7 4.063 -8.889 -6.281 1.00 0.00 S ATOM 84 CE MET A 7 5.772 -8.390 -6.157 1.00 0.00 C ATOM 0 H MET A 7 3.015 -9.918 -1.406 1.00 0.00 H new ATOM 0 HA MET A 7 4.677 -8.066 -2.980 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.179 -9.709 -3.424 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.397 -8.256 -4.378 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.860 -9.882 -4.259 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.510 -10.778 -4.927 1.00 0.00 H new ATOM 0 HE1 MET A 7 6.051 -7.822 -7.045 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.906 -7.768 -5.272 1.00 0.00 H new ATOM 0 HE3 MET A 7 6.404 -9.274 -6.078 1.00 0.00 H new ATOM 92 N ALA A 8 1.623 -7.302 -2.006 1.00 0.00 N ATOM 93 CA ALA A 8 0.777 -6.209 -1.560 1.00 0.00 C ATOM 94 C ALA A 8 1.346 -5.623 -0.266 1.00 0.00 C ATOM 95 O ALA A 8 1.041 -4.487 0.093 1.00 0.00 O ATOM 96 CB ALA A 8 -0.659 -6.710 -1.391 1.00 0.00 C ATOM 0 H ALA A 8 1.134 -8.183 -2.166 1.00 0.00 H new ATOM 0 HA ALA A 8 0.759 -5.411 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.294 -5.889 -1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.027 -7.088 -2.345 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.680 -7.510 -0.651 1.00 0.00 H new ATOM 102 N GLY A 9 2.163 -6.427 0.400 1.00 0.00 N ATOM 103 CA GLY A 9 2.779 -6.003 1.646 1.00 0.00 C ATOM 104 C GLY A 9 3.708 -4.809 1.421 1.00 0.00 C ATOM 105 O GLY A 9 3.890 -3.982 2.313 1.00 0.00 O ATOM 0 H GLY A 9 2.412 -7.369 0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.005 -5.735 2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.343 -6.830 2.077 1.00 0.00 H new ATOM 109 N ALA A 10 4.272 -4.757 0.223 1.00 0.00 N ATOM 110 CA ALA A 10 5.179 -3.678 -0.131 1.00 0.00 C ATOM 111 C ALA A 10 4.379 -2.524 -0.739 1.00 0.00 C ATOM 112 O ALA A 10 4.856 -1.392 -0.788 1.00 0.00 O ATOM 113 CB ALA A 10 6.255 -4.206 -1.082 1.00 0.00 C ATOM 0 H ALA A 10 4.118 -5.445 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 10 5.686 -3.297 0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.935 -3.397 -1.347 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.814 -5.004 -0.592 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.784 -4.595 -1.985 1.00 0.00 H new ATOM 119 N PHE A 11 3.176 -2.852 -1.187 1.00 0.00 N ATOM 120 CA PHE A 11 2.305 -1.857 -1.790 1.00 0.00 C ATOM 121 C PHE A 11 1.731 -0.916 -0.728 1.00 0.00 C ATOM 122 O PHE A 11 1.724 0.300 -0.911 1.00 0.00 O ATOM 123 CB PHE A 11 1.156 -2.614 -2.458 1.00 0.00 C ATOM 124 CG PHE A 11 -0.121 -1.788 -2.621 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.177 -0.798 -3.552 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.202 -2.046 -1.836 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.363 -0.032 -3.703 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.388 -1.279 -1.987 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.443 -0.289 -2.918 1.00 0.00 C ATOM 0 H PHE A 11 2.784 -3.793 -1.145 1.00 0.00 H new ATOM 0 HA PHE A 11 2.866 -1.256 -2.505 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.483 -2.957 -3.440 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.929 -3.503 -1.869 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.680 -0.595 -4.176 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.158 -2.834 -1.098 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.407 0.755 -4.441 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.246 -1.482 -1.363 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.345 0.293 -3.034 1.00 0.00 H new ATOM 138 N VAL A 12 1.263 -1.514 0.356 1.00 0.00 N ATOM 139 CA VAL A 12 0.688 -0.744 1.446 1.00 0.00 C ATOM 140 C VAL A 12 1.523 0.517 1.670 1.00 0.00 C ATOM 141 O VAL A 12 0.977 1.603 1.862 1.00 0.00 O ATOM 142 CB VAL A 12 0.573 -1.616 2.699 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.775 -2.336 2.744 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.731 -2.614 2.780 1.00 0.00 C ATOM 0 H VAL A 12 1.270 -2.523 0.504 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.323 -0.423 1.195 1.00 0.00 H new ATOM 0 HB VAL A 12 0.632 -0.962 3.569 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.831 -2.948 3.644 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.580 -1.601 2.755 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.877 -2.973 1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.626 -3.221 3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.717 -3.260 1.902 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.676 -2.072 2.817 1.00 0.00 H new ATOM 154 N ALA A 13 2.835 0.334 1.638 1.00 0.00 N ATOM 155 CA ALA A 13 3.752 1.444 1.835 1.00 0.00 C ATOM 156 C ALA A 13 3.760 2.321 0.581 1.00 0.00 C ATOM 157 O ALA A 13 3.509 3.523 0.659 1.00 0.00 O ATOM 158 CB ALA A 13 5.142 0.904 2.178 1.00 0.00 C ATOM 0 H ALA A 13 3.285 -0.567 1.478 1.00 0.00 H new ATOM 0 HA ALA A 13 3.429 2.065 2.670 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.830 1.737 2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.087 0.312 3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.501 0.278 1.361 1.00 0.00 H new ATOM 164 N VAL A 14 4.051 1.686 -0.545 1.00 0.00 N ATOM 165 CA VAL A 14 4.095 2.393 -1.812 1.00 0.00 C ATOM 166 C VAL A 14 2.850 3.272 -1.945 1.00 0.00 C ATOM 167 O VAL A 14 2.860 4.263 -2.675 1.00 0.00 O ATOM 168 CB VAL A 14 4.248 1.397 -2.964 1.00 0.00 C ATOM 169 CG1 VAL A 14 4.060 2.087 -4.316 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.600 0.683 -2.895 1.00 0.00 C ATOM 0 H VAL A 14 4.259 0.689 -0.605 1.00 0.00 H new ATOM 0 HA VAL A 14 4.964 3.050 -1.851 1.00 0.00 H new ATOM 0 HB VAL A 14 3.466 0.645 -2.862 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.174 1.356 -5.117 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.064 2.526 -4.365 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.808 2.871 -4.431 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.683 -0.019 -3.725 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.403 1.417 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.678 0.142 -1.952 1.00 0.00 H new ATOM 180 N PHE A 15 1.807 2.878 -1.228 1.00 0.00 N ATOM 181 CA PHE A 15 0.557 3.618 -1.256 1.00 0.00 C ATOM 182 C PHE A 15 0.568 4.753 -0.231 1.00 0.00 C ATOM 183 O PHE A 15 0.207 5.885 -0.548 1.00 0.00 O ATOM 184 CB PHE A 15 -0.554 2.631 -0.895 1.00 0.00 C ATOM 185 CG PHE A 15 -1.919 3.286 -0.672 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.492 4.019 -1.664 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.560 3.134 0.519 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.759 4.626 -1.457 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.826 3.741 0.725 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.400 4.474 -0.267 1.00 0.00 C ATOM 0 H PHE A 15 1.802 2.056 -0.624 1.00 0.00 H new ATOM 0 HA PHE A 15 0.407 4.058 -2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.643 1.892 -1.691 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.269 2.093 0.009 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.983 4.139 -2.609 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.105 2.552 1.307 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.214 5.208 -2.245 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.334 3.621 1.670 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.364 4.935 -0.110 1.00 0.00 H new ATOM 199 N LEU A 16 0.988 4.411 0.978 1.00 0.00 N ATOM 200 CA LEU A 16 1.050 5.387 2.052 1.00 0.00 C ATOM 201 C LEU A 16 2.125 6.427 1.728 1.00 0.00 C ATOM 202 O LEU A 16 1.926 7.621 1.951 1.00 0.00 O ATOM 203 CB LEU A 16 1.256 4.691 3.399 1.00 0.00 C ATOM 204 CG LEU A 16 2.125 5.435 4.415 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.367 6.617 5.023 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.655 4.481 5.486 1.00 0.00 C ATOM 0 H LEU A 16 1.289 3.471 1.237 1.00 0.00 H new ATOM 0 HA LEU A 16 0.103 5.920 2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.278 4.515 3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.703 3.714 3.216 1.00 0.00 H new ATOM 0 HG LEU A 16 2.990 5.843 3.892 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.007 7.129 5.742 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.081 7.311 4.233 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.472 6.254 5.528 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.269 5.035 6.195 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.817 4.023 6.012 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.257 3.703 5.015 1.00 0.00 H new ATOM 217 N LEU A 17 3.239 5.936 1.207 1.00 0.00 N ATOM 218 CA LEU A 17 4.346 6.809 0.850 1.00 0.00 C ATOM 219 C LEU A 17 3.975 7.609 -0.400 1.00 0.00 C ATOM 220 O LEU A 17 4.541 8.673 -0.651 1.00 0.00 O ATOM 221 CB LEU A 17 5.638 6.003 0.704 1.00 0.00 C ATOM 222 CG LEU A 17 5.860 5.332 -0.654 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.353 6.343 -1.691 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.804 4.135 -0.526 1.00 0.00 C ATOM 0 H LEU A 17 3.400 4.946 1.023 1.00 0.00 H new ATOM 0 HA LEU A 17 4.536 7.530 1.646 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.481 6.666 0.902 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.651 5.232 1.474 1.00 0.00 H new ATOM 0 HG LEU A 17 4.902 4.950 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.503 5.840 -2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.612 7.134 -1.809 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.296 6.776 -1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.945 3.676 -1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.767 4.471 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.374 3.404 0.159 1.00 0.00 H new ATOM 235 N ALA A 18 3.028 7.068 -1.152 1.00 0.00 N ATOM 236 CA ALA A 18 2.575 7.719 -2.369 1.00 0.00 C ATOM 237 C ALA A 18 1.497 8.747 -2.022 1.00 0.00 C ATOM 238 O ALA A 18 1.195 9.629 -2.825 1.00 0.00 O ATOM 239 CB ALA A 18 2.076 6.662 -3.357 1.00 0.00 C ATOM 0 H ALA A 18 2.562 6.186 -0.942 1.00 0.00 H new ATOM 0 HA ALA A 18 3.396 8.252 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.736 7.150 -4.271 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.887 5.973 -3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.249 6.109 -2.911 1.00 0.00 H new ATOM 245 N MET A 19 0.948 8.601 -0.825 1.00 0.00 N ATOM 246 CA MET A 19 -0.091 9.507 -0.363 1.00 0.00 C ATOM 247 C MET A 19 0.493 10.879 -0.020 1.00 0.00 C ATOM 248 O MET A 19 -0.176 11.899 -0.181 1.00 0.00 O ATOM 249 CB MET A 19 -0.768 8.916 0.875 1.00 0.00 C ATOM 250 CG MET A 19 -1.655 7.727 0.500 1.00 0.00 C ATOM 251 SD MET A 19 -3.284 7.935 1.199 1.00 0.00 S ATOM 252 CE MET A 19 -4.258 7.992 -0.295 1.00 0.00 C ATOM 0 H MET A 19 1.203 7.870 -0.161 1.00 0.00 H new ATOM 0 HA MET A 19 -0.821 9.633 -1.162 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.010 8.597 1.591 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.369 9.682 1.366 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.724 7.642 -0.585 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.210 6.801 0.864 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.168 7.407 -0.159 1.00 0.00 H new ATOM 0 HE2 MET A 19 -4.522 9.026 -0.518 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.681 7.578 -1.122 1.00 0.00 H new ATOM 260 N PHE A 20 1.732 10.860 0.446 1.00 0.00 N ATOM 261 CA PHE A 20 2.413 12.091 0.812 1.00 0.00 C ATOM 262 C PHE A 20 2.329 13.121 -0.315 1.00 0.00 C ATOM 263 O PHE A 20 1.871 14.242 -0.104 1.00 0.00 O ATOM 264 CB PHE A 20 3.881 11.734 1.055 1.00 0.00 C ATOM 265 CG PHE A 20 4.153 11.115 2.427 1.00 0.00 C ATOM 266 CD1 PHE A 20 3.870 9.804 2.650 1.00 0.00 C ATOM 267 CD2 PHE A 20 4.678 11.876 3.424 1.00 0.00 C ATOM 268 CE1 PHE A 20 4.123 9.229 3.924 1.00 0.00 C ATOM 269 CE2 PHE A 20 4.931 11.302 4.698 1.00 0.00 C ATOM 270 CZ PHE A 20 4.647 9.990 4.921 1.00 0.00 C ATOM 0 H PHE A 20 2.283 10.012 0.579 1.00 0.00 H new ATOM 0 HA PHE A 20 1.948 12.525 1.697 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.207 11.037 0.283 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.486 12.635 0.948 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.453 9.200 1.858 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.903 12.917 3.247 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.899 8.187 4.100 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.349 11.906 5.490 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.838 9.553 5.890 1.00 0.00 H new ATOM 279 N TYR A 21 2.780 12.703 -1.490 1.00 0.00 N ATOM 280 CA TYR A 21 2.763 13.575 -2.651 1.00 0.00 C ATOM 281 C TYR A 21 1.468 14.387 -2.707 1.00 0.00 C ATOM 282 O TYR A 21 1.502 15.612 -2.821 1.00 0.00 O ATOM 283 CB TYR A 21 2.827 12.654 -3.871 1.00 0.00 C ATOM 284 CG TYR A 21 4.106 11.820 -3.954 1.00 0.00 C ATOM 285 CD1 TYR A 21 4.171 10.591 -3.330 1.00 0.00 C ATOM 286 CD2 TYR A 21 5.195 12.296 -4.655 1.00 0.00 C ATOM 287 CE1 TYR A 21 5.375 9.805 -3.409 1.00 0.00 C ATOM 288 CE2 TYR A 21 6.400 11.510 -4.734 1.00 0.00 C ATOM 289 CZ TYR A 21 6.430 10.304 -4.107 1.00 0.00 C ATOM 290 OH TYR A 21 7.568 9.562 -4.182 1.00 0.00 O ATOM 0 H TYR A 21 3.159 11.772 -1.662 1.00 0.00 H new ATOM 0 HA TYR A 21 3.594 14.279 -2.615 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.968 11.983 -3.852 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.740 13.258 -4.774 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.318 10.218 -2.782 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.144 13.257 -5.144 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.439 8.842 -2.925 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.260 11.871 -5.279 1.00 0.00 H new ATOM 0 HH TYR A 21 8.237 10.042 -4.713 1.00 0.00 H new ATOM 299 N GLU A 22 0.354 13.673 -2.624 1.00 0.00 N ATOM 300 CA GLU A 22 -0.950 14.311 -2.664 1.00 0.00 C ATOM 301 C GLU A 22 -1.031 15.418 -1.610 1.00 0.00 C ATOM 302 O GLU A 22 -1.270 16.579 -1.940 1.00 0.00 O ATOM 303 CB GLU A 22 -2.069 13.287 -2.471 1.00 0.00 C ATOM 304 CG GLU A 22 -3.156 13.455 -3.534 1.00 0.00 C ATOM 305 CD GLU A 22 -4.480 12.848 -3.065 1.00 0.00 C ATOM 306 OE1 GLU A 22 -4.485 11.970 -2.190 1.00 0.00 O ATOM 307 OE2 GLU A 22 -5.532 13.320 -3.644 1.00 0.00 O ATOM 0 H GLU A 22 0.329 12.658 -2.529 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.082 14.762 -3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.657 12.279 -2.523 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.505 13.402 -1.479 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.295 14.514 -3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.840 12.976 -4.461 1.00 0.00 H new ATOM 313 N GLY A 23 -0.828 15.019 -0.363 1.00 0.00 N ATOM 314 CA GLY A 23 -0.876 15.962 0.742 1.00 0.00 C ATOM 315 C GLY A 23 0.512 16.536 1.033 1.00 0.00 C ATOM 316 O GLY A 23 0.940 16.581 2.185 1.00 0.00 O ATOM 0 H GLY A 23 -0.630 14.056 -0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.566 16.772 0.504 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.262 15.465 1.632 1.00 0.00 H new ATOM 320 N LEU A 24 1.177 16.960 -0.032 1.00 0.00 N ATOM 321 CA LEU A 24 2.508 17.530 0.095 1.00 0.00 C ATOM 322 C LEU A 24 2.440 18.786 0.964 1.00 0.00 C ATOM 323 O LEU A 24 3.006 18.822 2.056 1.00 0.00 O ATOM 324 CB LEU A 24 3.122 17.769 -1.286 1.00 0.00 C ATOM 325 CG LEU A 24 4.386 16.971 -1.606 1.00 0.00 C ATOM 326 CD1 LEU A 24 4.541 16.771 -3.115 1.00 0.00 C ATOM 327 CD2 LEU A 24 5.621 17.628 -0.985 1.00 0.00 C ATOM 0 H LEU A 24 0.819 16.920 -0.986 1.00 0.00 H new ATOM 0 HA LEU A 24 3.176 16.831 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.370 17.538 -2.041 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.353 18.830 -1.380 1.00 0.00 H new ATOM 0 HG LEU A 24 4.288 15.982 -1.159 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.448 16.200 -3.315 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.678 16.228 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.607 17.742 -3.606 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.506 17.040 -1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.735 18.637 -1.382 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.502 17.675 0.097 1.00 0.00 H new ATOM 338 N LYS A 25 1.741 19.787 0.448 1.00 0.00 N ATOM 339 CA LYS A 25 1.591 21.043 1.164 1.00 0.00 C ATOM 340 C LYS A 25 0.356 20.967 2.065 1.00 0.00 C ATOM 341 O LYS A 25 -0.332 21.967 2.267 1.00 0.00 O ATOM 342 CB LYS A 25 1.566 22.218 0.185 1.00 0.00 C ATOM 343 CG LYS A 25 0.263 22.238 -0.615 1.00 0.00 C ATOM 344 CD LYS A 25 0.419 21.483 -1.937 1.00 0.00 C ATOM 345 CE LYS A 25 -0.523 20.279 -1.995 1.00 0.00 C ATOM 346 NZ LYS A 25 0.166 19.110 -2.586 1.00 0.00 N ATOM 0 H LYS A 25 1.272 19.754 -0.457 1.00 0.00 H new ATOM 0 HA LYS A 25 2.450 21.217 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.675 23.154 0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.414 22.146 -0.496 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.536 21.787 -0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.030 23.269 -0.813 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.209 22.154 -2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.450 21.148 -2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.872 20.034 -0.992 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.404 20.527 -2.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.218 18.236 -2.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.016 19.102 -3.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.185 19.169 -2.385 1.00 0.00 H new TER 356 LYS A 25