USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 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 GLU N :NH3+ 160:sc= -0.251 (180deg=-0.948) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.164 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -124:sc= -0.0433 (180deg=-0.314) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.026 -7.819 -6.321 1.00 0.00 N ATOM 2 CA GLU A 1 -10.490 -6.916 -5.236 1.00 0.00 C ATOM 3 C GLU A 1 -10.846 -7.702 -3.979 1.00 0.00 C ATOM 4 O GLU A 1 -11.731 -8.558 -4.000 1.00 0.00 O ATOM 5 CB GLU A 1 -11.710 -6.139 -5.736 1.00 0.00 C ATOM 6 CG GLU A 1 -12.820 -7.029 -6.269 1.00 0.00 C ATOM 7 CD GLU A 1 -13.901 -6.245 -6.989 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.002 -5.023 -6.755 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.645 -6.853 -7.786 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.114 -7.335 -7.237 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.031 -8.074 -6.158 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.608 -8.681 -6.328 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.686 -6.227 -4.976 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.103 -5.531 -4.921 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.396 -5.453 -6.523 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.395 -7.765 -6.951 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.266 -7.581 -5.442 1.00 0.00 H new ATOM 18 N THR A 2 -10.151 -7.408 -2.886 1.00 0.00 N ATOM 19 CA THR A 2 -10.394 -8.087 -1.619 1.00 0.00 C ATOM 20 C THR A 2 -10.142 -7.152 -0.442 1.00 0.00 C ATOM 21 O THR A 2 -9.750 -5.999 -0.625 1.00 0.00 O ATOM 22 CB THR A 2 -9.503 -9.324 -1.501 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.790 -10.038 -0.312 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.024 -8.999 -1.495 1.00 0.00 C ATOM 0 H THR A 2 -9.414 -6.703 -2.852 1.00 0.00 H new ATOM 0 HA THR A 2 -11.439 -8.396 -1.597 1.00 0.00 H new ATOM 0 HB THR A 2 -9.724 -9.923 -2.385 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.211 -10.827 -0.256 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.449 -9.921 -1.409 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.759 -8.492 -2.423 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.798 -8.350 -0.649 1.00 0.00 H new ATOM 32 N SER A 3 -10.366 -7.656 0.767 1.00 0.00 N ATOM 33 CA SER A 3 -10.160 -6.865 1.974 1.00 0.00 C ATOM 34 C SER A 3 -8.673 -6.678 2.254 1.00 0.00 C ATOM 35 O SER A 3 -8.250 -5.635 2.753 1.00 0.00 O ATOM 36 CB SER A 3 -10.837 -7.537 3.171 1.00 0.00 C ATOM 37 OG SER A 3 -12.149 -7.036 3.363 1.00 0.00 O ATOM 0 H SER A 3 -10.690 -8.608 0.937 1.00 0.00 H new ATOM 0 HA SER A 3 -10.607 -5.884 1.817 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.876 -8.615 3.013 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.245 -7.368 4.070 1.00 0.00 H new ATOM 0 HG SER A 3 -12.560 -7.482 4.132 1.00 0.00 H new ATOM 43 N GLU A 4 -7.883 -7.696 1.928 1.00 0.00 N ATOM 44 CA GLU A 4 -6.441 -7.644 2.143 1.00 0.00 C ATOM 45 C GLU A 4 -5.817 -6.499 1.352 1.00 0.00 C ATOM 46 O GLU A 4 -4.829 -5.901 1.781 1.00 0.00 O ATOM 47 CB GLU A 4 -5.797 -8.973 1.739 1.00 0.00 C ATOM 48 CG GLU A 4 -5.414 -9.847 2.923 1.00 0.00 C ATOM 49 CD GLU A 4 -3.973 -9.649 3.351 1.00 0.00 C ATOM 50 OE1 GLU A 4 -3.079 -9.736 2.485 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.740 -9.405 4.554 1.00 0.00 O ATOM 0 H GLU A 4 -8.217 -8.567 1.514 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.260 -7.470 3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.488 -9.523 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.906 -8.770 1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.073 -9.624 3.763 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.572 -10.894 2.663 1.00 0.00 H new ATOM 58 N GLU A 5 -6.397 -6.199 0.196 1.00 0.00 N ATOM 59 CA GLU A 5 -5.898 -5.126 -0.656 1.00 0.00 C ATOM 60 C GLU A 5 -5.953 -3.785 0.067 1.00 0.00 C ATOM 61 O GLU A 5 -5.099 -2.922 -0.135 1.00 0.00 O ATOM 62 CB GLU A 5 -6.710 -5.055 -1.951 1.00 0.00 C ATOM 63 CG GLU A 5 -6.454 -6.221 -2.892 1.00 0.00 C ATOM 64 CD GLU A 5 -5.452 -5.883 -3.978 1.00 0.00 C ATOM 65 OE1 GLU A 5 -4.482 -5.152 -3.684 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.636 -6.349 -5.122 1.00 0.00 O ATOM 0 H GLU A 5 -7.215 -6.684 -0.173 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.858 -5.344 -0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.771 -5.024 -1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.476 -4.124 -2.467 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.089 -7.073 -2.318 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.394 -6.525 -3.352 1.00 0.00 H new ATOM 73 N ARG A 6 -6.966 -3.616 0.913 1.00 0.00 N ATOM 74 CA ARG A 6 -7.133 -2.379 1.667 1.00 0.00 C ATOM 75 C ARG A 6 -5.958 -2.156 2.614 1.00 0.00 C ATOM 76 O ARG A 6 -5.475 -1.033 2.765 1.00 0.00 O ATOM 77 CB ARG A 6 -8.441 -2.413 2.459 1.00 0.00 C ATOM 78 CG ARG A 6 -8.946 -1.037 2.859 1.00 0.00 C ATOM 79 CD ARG A 6 -9.626 -0.334 1.694 1.00 0.00 C ATOM 80 NE ARG A 6 -9.689 1.113 1.891 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.169 1.964 0.985 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.629 1.517 -0.176 1.00 0.00 N ATOM 83 NH2 ARG A 6 -10.192 3.264 1.245 1.00 0.00 N ATOM 0 H ARG A 6 -7.682 -4.320 1.093 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.167 -1.552 0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.205 -2.912 1.862 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.297 -3.013 3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.648 -1.132 3.688 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.113 -0.431 3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.085 -0.552 0.773 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.635 -0.728 1.572 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.346 1.493 2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.616 0.517 -0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.995 2.173 -0.866 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.842 3.612 2.138 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.559 3.916 0.552 1.00 0.00 H new ATOM 97 N ALA A 7 -5.503 -3.230 3.249 1.00 0.00 N ATOM 98 CA ALA A 7 -4.385 -3.151 4.181 1.00 0.00 C ATOM 99 C ALA A 7 -3.108 -2.717 3.472 1.00 0.00 C ATOM 100 O ALA A 7 -2.250 -2.062 4.064 1.00 0.00 O ATOM 101 CB ALA A 7 -4.179 -4.491 4.870 1.00 0.00 C ATOM 0 H ALA A 7 -5.892 -4.166 3.135 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.624 -2.400 4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.341 -4.419 5.563 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.082 -4.761 5.418 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.966 -5.255 4.123 1.00 0.00 H new ATOM 107 N ALA A 8 -2.988 -3.085 2.201 1.00 0.00 N ATOM 108 CA ALA A 8 -1.815 -2.732 1.411 1.00 0.00 C ATOM 109 C ALA A 8 -1.886 -1.284 0.938 1.00 0.00 C ATOM 110 O ALA A 8 -0.860 -0.626 0.764 1.00 0.00 O ATOM 111 CB ALA A 8 -1.677 -3.670 0.222 1.00 0.00 C ATOM 0 H ALA A 8 -3.689 -3.628 1.696 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.936 -2.837 2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.797 -3.394 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.571 -4.695 0.578 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.565 -3.594 -0.406 1.00 0.00 H new ATOM 117 N ARG A 9 -3.103 -0.792 0.732 1.00 0.00 N ATOM 118 CA ARG A 9 -3.309 0.579 0.278 1.00 0.00 C ATOM 119 C ARG A 9 -2.706 1.575 1.265 1.00 0.00 C ATOM 120 O ARG A 9 -2.133 2.588 0.867 1.00 0.00 O ATOM 121 CB ARG A 9 -4.802 0.860 0.099 1.00 0.00 C ATOM 122 CG ARG A 9 -5.121 1.685 -1.139 1.00 0.00 C ATOM 123 CD ARG A 9 -5.858 0.863 -2.186 1.00 0.00 C ATOM 124 NE ARG A 9 -5.091 -0.308 -2.603 1.00 0.00 N ATOM 125 CZ ARG A 9 -4.087 -0.264 -3.477 1.00 0.00 C ATOM 126 NH1 ARG A 9 -3.721 0.889 -4.022 1.00 0.00 N ATOM 127 NH2 ARG A 9 -3.447 -1.378 -3.805 1.00 0.00 N ATOM 0 H ARG A 9 -3.963 -1.323 0.872 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.807 0.697 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.338 -0.088 0.042 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.173 1.383 0.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.729 2.545 -0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.197 2.074 -1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.819 0.542 -1.784 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.068 1.487 -3.055 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.339 -1.212 -2.201 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.209 1.749 -3.772 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.951 0.915 -4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.724 -2.267 -3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.678 -1.346 -4.474 1.00 0.00 H new ATOM 141 N LEU A 10 -2.841 1.276 2.552 1.00 0.00 N ATOM 142 CA LEU A 10 -2.309 2.142 3.597 1.00 0.00 C ATOM 143 C LEU A 10 -0.853 1.802 3.902 1.00 0.00 C ATOM 144 O LEU A 10 -0.079 2.664 4.316 1.00 0.00 O ATOM 145 CB LEU A 10 -3.151 2.015 4.869 1.00 0.00 C ATOM 146 CG LEU A 10 -4.635 2.345 4.699 1.00 0.00 C ATOM 147 CD1 LEU A 10 -5.487 1.448 5.584 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.893 3.810 5.016 1.00 0.00 C ATOM 0 H LEU A 10 -3.314 0.441 2.897 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.354 3.170 3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.062 0.996 5.245 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.733 2.673 5.630 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.912 2.163 3.661 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.539 1.698 5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.323 0.406 5.310 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.209 1.597 6.628 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.953 4.028 4.890 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.600 4.017 6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.311 4.436 4.340 1.00 0.00 H new ATOM 160 N ALA A 11 -0.488 0.541 3.695 1.00 0.00 N ATOM 161 CA ALA A 11 0.874 0.088 3.948 1.00 0.00 C ATOM 162 C ALA A 11 1.857 0.726 2.973 1.00 0.00 C ATOM 163 O ALA A 11 3.018 0.959 3.309 1.00 0.00 O ATOM 164 CB ALA A 11 0.951 -1.428 3.860 1.00 0.00 C ATOM 0 H ALA A 11 -1.117 -0.185 3.353 1.00 0.00 H new ATOM 0 HA ALA A 11 1.151 0.398 4.956 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.974 -1.752 4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.286 -1.870 4.602 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.648 -1.750 2.864 1.00 0.00 H new ATOM 170 N LYS A 12 1.385 1.007 1.762 1.00 0.00 N ATOM 171 CA LYS A 12 2.223 1.619 0.738 1.00 0.00 C ATOM 172 C LYS A 12 2.082 3.138 0.754 1.00 0.00 C ATOM 173 O LYS A 12 3.033 3.863 0.461 1.00 0.00 O ATOM 174 CB LYS A 12 1.854 1.076 -0.643 1.00 0.00 C ATOM 175 CG LYS A 12 0.420 1.376 -1.051 1.00 0.00 C ATOM 176 CD LYS A 12 0.348 2.556 -2.007 1.00 0.00 C ATOM 177 CE LYS A 12 0.637 2.133 -3.437 1.00 0.00 C ATOM 178 NZ LYS A 12 -0.454 1.289 -3.998 1.00 0.00 N ATOM 0 H LYS A 12 0.427 0.820 1.467 1.00 0.00 H new ATOM 0 HA LYS A 12 3.261 1.367 0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.531 1.501 -1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.008 -0.003 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.017 0.496 -1.524 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.175 1.589 -0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.642 3.009 -1.954 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.064 3.318 -1.700 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.767 3.019 -4.058 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.576 1.581 -3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.059 0.386 -4.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.166 1.107 -3.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.901 1.784 -4.796 1.00 0.00 H new ATOM 192 N MET A 13 0.889 3.612 1.099 1.00 0.00 N ATOM 193 CA MET A 13 0.621 5.042 1.154 1.00 0.00 C ATOM 194 C MET A 13 0.396 5.496 2.593 1.00 0.00 C ATOM 195 O MET A 13 -0.380 6.416 2.851 1.00 0.00 O ATOM 196 CB MET A 13 -0.597 5.387 0.296 1.00 0.00 C ATOM 197 CG MET A 13 -0.306 6.410 -0.791 1.00 0.00 C ATOM 198 SD MET A 13 -0.166 5.665 -2.427 1.00 0.00 S ATOM 199 CE MET A 13 0.800 6.908 -3.283 1.00 0.00 C ATOM 0 H MET A 13 0.092 3.024 1.345 1.00 0.00 H new ATOM 0 HA MET A 13 1.491 5.567 0.760 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.975 4.475 -0.167 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.389 5.769 0.941 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.100 7.157 -0.803 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.621 6.933 -0.554 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.971 6.591 -4.312 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.260 7.855 -3.280 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.758 7.035 -2.779 1.00 0.00 H new ATOM 209 N SER A 14 1.080 4.843 3.527 1.00 0.00 N ATOM 210 CA SER A 14 0.955 5.177 4.940 1.00 0.00 C ATOM 211 C SER A 14 1.356 6.627 5.196 1.00 0.00 C ATOM 212 O SER A 14 2.088 7.226 4.409 1.00 0.00 O ATOM 213 CB SER A 14 1.820 4.239 5.786 1.00 0.00 C ATOM 214 OG SER A 14 1.133 3.826 6.954 1.00 0.00 O ATOM 0 H SER A 14 1.727 4.079 3.330 1.00 0.00 H new ATOM 0 HA SER A 14 -0.090 5.053 5.225 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.099 3.366 5.196 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.745 4.744 6.064 1.00 0.00 H new ATOM 0 HG SER A 14 1.706 3.227 7.476 1.00 0.00 H new ATOM 220 N ALA A 15 0.871 7.183 6.301 1.00 0.00 N ATOM 221 CA ALA A 15 1.179 8.561 6.661 1.00 0.00 C ATOM 222 C ALA A 15 1.195 8.742 8.175 1.00 0.00 C ATOM 223 O ALA A 15 0.159 8.640 8.833 1.00 0.00 O ATOM 224 CB ALA A 15 0.174 9.510 6.024 1.00 0.00 C ATOM 0 H ALA A 15 0.263 6.700 6.962 1.00 0.00 H new ATOM 0 HA ALA A 15 2.174 8.796 6.283 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.416 10.536 6.301 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.214 9.408 4.940 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.829 9.266 6.374 1.00 0.00 H new ATOM 230 N TYR A 16 2.376 9.010 8.722 1.00 0.00 N ATOM 231 CA TYR A 16 2.527 9.203 10.159 1.00 0.00 C ATOM 232 C TYR A 16 2.268 10.656 10.545 1.00 0.00 C ATOM 233 O TYR A 16 1.649 10.935 11.573 1.00 0.00 O ATOM 234 CB TYR A 16 3.930 8.785 10.605 1.00 0.00 C ATOM 235 CG TYR A 16 3.953 7.508 11.416 1.00 0.00 C ATOM 236 CD1 TYR A 16 3.725 6.276 10.813 1.00 0.00 C ATOM 237 CD2 TYR A 16 4.202 7.534 12.782 1.00 0.00 C ATOM 238 CE1 TYR A 16 3.744 5.108 11.551 1.00 0.00 C ATOM 239 CE2 TYR A 16 4.224 6.369 13.525 1.00 0.00 C ATOM 240 CZ TYR A 16 3.994 5.159 12.905 1.00 0.00 C ATOM 241 OH TYR A 16 4.015 3.998 13.643 1.00 0.00 O ATOM 0 H TYR A 16 3.243 9.098 8.191 1.00 0.00 H new ATOM 0 HA TYR A 16 1.791 8.577 10.664 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.559 8.657 9.724 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.369 9.589 11.196 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.530 6.231 9.752 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.381 8.480 13.271 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.564 4.159 11.068 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.420 6.406 14.586 1.00 0.00 H new ATOM 0 HH TYR A 16 4.206 4.210 14.581 1.00 0.00 H new ATOM 251 N ALA A 17 2.746 11.575 9.715 1.00 0.00 N ATOM 252 CA ALA A 17 2.567 13.000 9.969 1.00 0.00 C ATOM 253 C ALA A 17 1.253 13.503 9.383 1.00 0.00 C ATOM 254 O ALA A 17 1.098 13.591 8.165 1.00 0.00 O ATOM 255 CB ALA A 17 3.737 13.787 9.398 1.00 0.00 C ATOM 0 H ALA A 17 3.260 11.360 8.861 1.00 0.00 H new ATOM 0 HA ALA A 17 2.533 13.150 11.048 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.591 14.849 9.594 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.663 13.455 9.868 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.796 13.622 8.322 1.00 0.00 H new ATOM 261 N ALA A 18 0.308 13.832 10.258 1.00 0.00 N ATOM 262 CA ALA A 18 -0.993 14.327 9.827 1.00 0.00 C ATOM 263 C ALA A 18 -1.047 15.851 9.878 1.00 0.00 C ATOM 264 O ALA A 18 -2.115 16.437 10.055 1.00 0.00 O ATOM 265 CB ALA A 18 -2.096 13.729 10.688 1.00 0.00 C ATOM 0 H ALA A 18 0.420 13.764 11.270 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.146 14.019 8.793 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.063 14.107 10.355 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.080 12.643 10.597 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.936 14.008 11.730 1.00 0.00 H new ATOM 271 N GLN A 19 0.110 16.486 9.719 1.00 0.00 N ATOM 272 CA GLN A 19 0.194 17.940 9.745 1.00 0.00 C ATOM 273 C GLN A 19 0.766 18.475 8.435 1.00 0.00 C ATOM 274 O GLN A 19 1.418 19.518 8.410 1.00 0.00 O ATOM 275 CB GLN A 19 1.056 18.403 10.922 1.00 0.00 C ATOM 276 CG GLN A 19 0.249 18.774 12.156 1.00 0.00 C ATOM 277 CD GLN A 19 0.756 18.096 13.414 1.00 0.00 C ATOM 278 OE1 GLN A 19 0.795 16.869 13.499 1.00 0.00 O ATOM 279 NE2 GLN A 19 1.148 18.896 14.399 1.00 0.00 N ATOM 0 H GLN A 19 1.002 16.015 9.571 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.814 18.335 9.868 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.758 17.611 11.182 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.648 19.264 10.612 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.280 19.855 12.293 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.795 18.502 11.997 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.098 19.908 14.284 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.499 18.498 15.270 1.00 0.00 H new ATOM 288 N ARG A 20 0.516 17.751 7.348 1.00 0.00 N ATOM 289 CA ARG A 20 1.004 18.151 6.034 1.00 0.00 C ATOM 290 C ARG A 20 0.012 19.084 5.349 1.00 0.00 C ATOM 291 O ARG A 20 -0.977 19.504 5.950 1.00 0.00 O ATOM 292 CB ARG A 20 1.251 16.915 5.164 1.00 0.00 C ATOM 293 CG ARG A 20 2.702 16.460 5.154 1.00 0.00 C ATOM 294 CD ARG A 20 2.910 15.280 4.218 1.00 0.00 C ATOM 295 NE ARG A 20 3.509 15.689 2.949 1.00 0.00 N ATOM 296 CZ ARG A 20 4.804 15.951 2.792 1.00 0.00 C ATOM 297 NH1 ARG A 20 5.641 15.842 3.817 1.00 0.00 N ATOM 298 NH2 ARG A 20 5.266 16.321 1.605 1.00 0.00 N ATOM 0 H ARG A 20 -0.022 16.884 7.352 1.00 0.00 H new ATOM 0 HA ARG A 20 1.944 18.686 6.166 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.625 16.098 5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.939 17.132 4.142 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.342 17.287 4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.004 16.182 6.164 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.551 14.542 4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.953 14.795 4.028 1.00 0.00 H new ATOM 0 HE ARG A 20 2.899 15.779 2.137 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.292 15.556 4.732 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.633 16.044 3.689 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.629 16.405 0.813 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.259 16.522 1.484 1.00 0.00 H new ATOM 312 N LEU A 21 0.281 19.407 4.087 1.00 0.00 N ATOM 313 CA LEU A 21 -0.590 20.291 3.321 1.00 0.00 C ATOM 314 C LEU A 21 -0.576 21.703 3.900 1.00 0.00 C ATOM 315 O LEU A 21 -1.536 22.132 4.541 1.00 0.00 O ATOM 316 CB LEU A 21 -2.020 19.747 3.304 1.00 0.00 C ATOM 317 CG LEU A 21 -2.816 20.053 2.033 1.00 0.00 C ATOM 318 CD1 LEU A 21 -3.746 18.899 1.694 1.00 0.00 C ATOM 319 CD2 LEU A 21 -3.605 21.344 2.197 1.00 0.00 C ATOM 0 H LEU A 21 1.095 19.069 3.574 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.214 20.333 2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.983 18.666 3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.558 20.157 4.159 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.113 20.180 1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.303 19.135 0.788 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.160 17.994 1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.443 18.739 2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.165 21.547 1.284 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.297 21.244 3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.918 22.168 2.392 1.00 0.00 H new ATOM 331 N ALA A 22 0.519 22.420 3.670 1.00 0.00 N ATOM 332 CA ALA A 22 0.659 23.783 4.168 1.00 0.00 C ATOM 333 C ALA A 22 1.952 24.419 3.669 1.00 0.00 C ATOM 334 O ALA A 22 2.766 23.764 3.020 1.00 0.00 O ATOM 335 CB ALA A 22 0.616 23.796 5.690 1.00 0.00 C ATOM 0 H ALA A 22 1.322 22.080 3.142 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.176 24.371 3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.722 24.820 6.048 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.336 23.389 6.031 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.432 23.188 6.082 1.00 0.00 H new ATOM 341 N ASN A 23 2.132 25.700 3.975 1.00 0.00 N ATOM 342 CA ASN A 23 3.327 26.425 3.558 1.00 0.00 C ATOM 343 C ASN A 23 3.437 26.460 2.037 1.00 0.00 C ATOM 344 O ASN A 23 4.492 26.898 1.530 1.00 0.00 O ATOM 345 CB ASN A 23 4.578 25.778 4.157 1.00 0.00 C ATOM 346 CG ASN A 23 4.819 26.205 5.591 1.00 0.00 C ATOM 347 OD1 ASN A 23 4.632 25.423 6.524 1.00 0.00 O ATOM 348 ND2 ASN A 23 5.234 27.453 5.776 1.00 0.00 N ATOM 349 OXT ASN A 23 2.469 26.048 1.364 1.00 0.00 O ATOM 0 H ASN A 23 1.466 26.257 4.510 1.00 0.00 H new ATOM 0 HA ASN A 23 3.247 27.449 3.923 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.478 24.693 4.116 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.445 26.041 3.552 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.411 27.797 6.720 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.376 28.067 4.974 1.00 0.00 H new TER 356 ASN A 23