USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.113 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.164 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.211 K(o=-0.21,f=-2.7!) USER MOD Single : A 23 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.016 -7.799 -5.433 1.00 0.00 N ATOM 2 CA GLU A 1 -10.972 -6.888 -4.753 1.00 0.00 C ATOM 3 C GLU A 1 -11.365 -7.425 -3.380 1.00 0.00 C ATOM 4 O GLU A 1 -12.548 -7.555 -3.066 1.00 0.00 O ATOM 5 CB GLU A 1 -12.213 -6.735 -5.637 1.00 0.00 C ATOM 6 CG GLU A 1 -13.156 -5.637 -5.177 1.00 0.00 C ATOM 7 CD GLU A 1 -14.532 -5.751 -5.805 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.266 -6.700 -5.460 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.875 -4.889 -6.643 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.767 -7.408 -6.364 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.156 -7.894 -4.856 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.455 -8.734 -5.556 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.497 -5.919 -4.602 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.897 -6.526 -6.659 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.753 -7.681 -5.657 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.251 -5.676 -4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.726 -4.666 -5.425 1.00 0.00 H new ATOM 18 N THR A 2 -10.362 -7.734 -2.563 1.00 0.00 N ATOM 19 CA THR A 2 -10.600 -8.256 -1.222 1.00 0.00 C ATOM 20 C THR A 2 -10.185 -7.242 -0.162 1.00 0.00 C ATOM 21 O THR A 2 -9.606 -6.202 -0.477 1.00 0.00 O ATOM 22 CB THR A 2 -9.836 -9.565 -1.019 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.440 -9.351 -1.125 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.213 -10.640 -2.016 1.00 0.00 C ATOM 0 H THR A 2 -9.377 -7.632 -2.807 1.00 0.00 H new ATOM 0 HA THR A 2 -11.668 -8.447 -1.118 1.00 0.00 H new ATOM 0 HB THR A 2 -10.109 -9.907 -0.021 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.968 -10.199 -0.991 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.634 -11.542 -1.815 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.276 -10.864 -1.925 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.001 -10.290 -3.026 1.00 0.00 H new ATOM 32 N SER A 3 -10.484 -7.550 1.095 1.00 0.00 N ATOM 33 CA SER A 3 -10.141 -6.665 2.202 1.00 0.00 C ATOM 34 C SER A 3 -8.629 -6.569 2.374 1.00 0.00 C ATOM 35 O SER A 3 -8.106 -5.541 2.805 1.00 0.00 O ATOM 36 CB SER A 3 -10.782 -7.163 3.500 1.00 0.00 C ATOM 37 OG SER A 3 -10.971 -8.566 3.469 1.00 0.00 O ATOM 0 H SER A 3 -10.963 -8.406 1.373 1.00 0.00 H new ATOM 0 HA SER A 3 -10.527 -5.672 1.972 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.150 -6.897 4.347 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.741 -6.667 3.649 1.00 0.00 H new ATOM 0 HG SER A 3 -11.380 -8.860 4.310 1.00 0.00 H new ATOM 43 N GLU A 4 -7.931 -7.649 2.034 1.00 0.00 N ATOM 44 CA GLU A 4 -6.477 -7.689 2.150 1.00 0.00 C ATOM 45 C GLU A 4 -5.833 -6.574 1.332 1.00 0.00 C ATOM 46 O GLU A 4 -4.802 -6.022 1.719 1.00 0.00 O ATOM 47 CB GLU A 4 -5.947 -9.047 1.686 1.00 0.00 C ATOM 48 CG GLU A 4 -4.772 -9.555 2.505 1.00 0.00 C ATOM 49 CD GLU A 4 -4.618 -11.062 2.431 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.634 -11.606 1.307 1.00 0.00 O ATOM 51 OE2 GLU A 4 -4.482 -11.698 3.497 1.00 0.00 O ATOM 0 H GLU A 4 -8.349 -8.508 1.676 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.217 -7.541 3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.754 -9.778 1.733 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.645 -8.972 0.641 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.856 -9.082 2.151 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.903 -9.257 3.545 1.00 0.00 H new ATOM 58 N GLU A 5 -6.447 -6.246 0.200 1.00 0.00 N ATOM 59 CA GLU A 5 -5.934 -5.197 -0.673 1.00 0.00 C ATOM 60 C GLU A 5 -5.987 -3.839 0.020 1.00 0.00 C ATOM 61 O GLU A 5 -5.152 -2.970 -0.231 1.00 0.00 O ATOM 62 CB GLU A 5 -6.737 -5.151 -1.974 1.00 0.00 C ATOM 63 CG GLU A 5 -6.444 -6.311 -2.912 1.00 0.00 C ATOM 64 CD GLU A 5 -5.251 -6.050 -3.809 1.00 0.00 C ATOM 65 OE1 GLU A 5 -4.253 -5.480 -3.318 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.313 -6.415 -5.002 1.00 0.00 O ATOM 0 H GLU A 5 -7.301 -6.692 -0.134 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.894 -5.426 -0.904 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.800 -5.148 -1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.524 -4.215 -2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.262 -7.211 -2.325 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.322 -6.505 -3.529 1.00 0.00 H new ATOM 73 N ARG A 6 -6.974 -3.663 0.891 1.00 0.00 N ATOM 74 CA ARG A 6 -7.136 -2.409 1.619 1.00 0.00 C ATOM 75 C ARG A 6 -5.953 -2.161 2.549 1.00 0.00 C ATOM 76 O ARG A 6 -5.472 -1.034 2.670 1.00 0.00 O ATOM 77 CB ARG A 6 -8.438 -2.427 2.423 1.00 0.00 C ATOM 78 CG ARG A 6 -8.864 -1.056 2.922 1.00 0.00 C ATOM 79 CD ARG A 6 -9.274 -1.094 4.386 1.00 0.00 C ATOM 80 NE ARG A 6 -8.921 0.137 5.086 1.00 0.00 N ATOM 81 CZ ARG A 6 -8.832 0.240 6.410 1.00 0.00 C ATOM 82 NH1 ARG A 6 -9.071 -0.814 7.181 1.00 0.00 N ATOM 83 NH2 ARG A 6 -8.505 1.398 6.966 1.00 0.00 N ATOM 0 H ARG A 6 -7.674 -4.372 1.110 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.177 -1.599 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.233 -2.842 1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.319 -3.094 3.277 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.044 -0.350 2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.697 -0.692 2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.350 -1.255 4.457 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.792 -1.940 4.875 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.731 0.969 4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.324 -1.708 6.759 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.002 -0.730 8.195 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.321 2.212 6.379 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.437 1.475 7.981 1.00 0.00 H new ATOM 97 N ALA A 7 -5.490 -3.219 3.206 1.00 0.00 N ATOM 98 CA ALA A 7 -4.364 -3.114 4.124 1.00 0.00 C ATOM 99 C ALA A 7 -3.115 -2.614 3.406 1.00 0.00 C ATOM 100 O ALA A 7 -2.355 -1.811 3.947 1.00 0.00 O ATOM 101 CB ALA A 7 -4.094 -4.458 4.785 1.00 0.00 C ATOM 0 H ALA A 7 -5.878 -4.158 3.119 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.622 -2.388 4.895 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.250 -4.364 5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.977 -4.774 5.340 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.861 -5.199 4.020 1.00 0.00 H new ATOM 107 N ALA A 8 -2.908 -3.096 2.185 1.00 0.00 N ATOM 108 CA ALA A 8 -1.753 -2.698 1.392 1.00 0.00 C ATOM 109 C ALA A 8 -1.869 -1.247 0.933 1.00 0.00 C ATOM 110 O ALA A 8 -0.864 -0.589 0.664 1.00 0.00 O ATOM 111 CB ALA A 8 -1.596 -3.619 0.192 1.00 0.00 C ATOM 0 H ALA A 8 -3.526 -3.763 1.724 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.868 -2.781 2.022 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.729 -3.311 -0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.456 -4.644 0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.490 -3.564 -0.429 1.00 0.00 H new ATOM 117 N ARG A 9 -3.101 -0.754 0.844 1.00 0.00 N ATOM 118 CA ARG A 9 -3.347 0.618 0.415 1.00 0.00 C ATOM 119 C ARG A 9 -2.629 1.613 1.322 1.00 0.00 C ATOM 120 O ARG A 9 -2.192 2.673 0.874 1.00 0.00 O ATOM 121 CB ARG A 9 -4.851 0.907 0.406 1.00 0.00 C ATOM 122 CG ARG A 9 -5.353 1.473 -0.912 1.00 0.00 C ATOM 123 CD ARG A 9 -5.693 0.369 -1.900 1.00 0.00 C ATOM 124 NE ARG A 9 -6.934 0.644 -2.622 1.00 0.00 N ATOM 125 CZ ARG A 9 -7.337 -0.044 -3.688 1.00 0.00 C ATOM 126 NH1 ARG A 9 -6.605 -1.046 -4.158 1.00 0.00 N ATOM 127 NH2 ARG A 9 -8.478 0.273 -4.286 1.00 0.00 N ATOM 0 H ARG A 9 -3.944 -1.285 1.063 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.955 0.732 -0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.391 -0.014 0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.082 1.611 1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.236 2.087 -0.733 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.593 2.126 -1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.876 0.256 -2.613 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.785 -0.578 -1.368 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.525 1.406 -2.290 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.727 -1.294 -3.702 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.920 -1.568 -4.975 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.044 1.042 -3.929 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.789 -0.253 -5.103 1.00 0.00 H new ATOM 141 N LEU A 10 -2.511 1.266 2.599 1.00 0.00 N ATOM 142 CA LEU A 10 -1.847 2.131 3.567 1.00 0.00 C ATOM 143 C LEU A 10 -0.411 1.677 3.810 1.00 0.00 C ATOM 144 O LEU A 10 0.483 2.498 4.016 1.00 0.00 O ATOM 145 CB LEU A 10 -2.621 2.146 4.888 1.00 0.00 C ATOM 146 CG LEU A 10 -4.088 2.563 4.773 1.00 0.00 C ATOM 147 CD1 LEU A 10 -4.989 1.338 4.726 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.479 3.468 5.932 1.00 0.00 C ATOM 0 H LEU A 10 -2.866 0.392 2.988 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.825 3.141 3.157 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.575 1.151 5.330 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.119 2.824 5.578 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.215 3.120 3.844 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.029 1.654 4.644 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.727 0.726 3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.858 0.755 5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.526 3.754 5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.336 2.937 6.873 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.856 4.362 5.922 1.00 0.00 H new ATOM 160 N ALA A 11 -0.199 0.366 3.786 1.00 0.00 N ATOM 161 CA ALA A 11 1.129 -0.196 4.004 1.00 0.00 C ATOM 162 C ALA A 11 2.100 0.250 2.917 1.00 0.00 C ATOM 163 O ALA A 11 3.251 0.585 3.197 1.00 0.00 O ATOM 164 CB ALA A 11 1.056 -1.715 4.059 1.00 0.00 C ATOM 0 H ALA A 11 -0.928 -0.327 3.618 1.00 0.00 H new ATOM 0 HA ALA A 11 1.501 0.174 4.959 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.054 -2.122 4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.402 -2.018 4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.659 -2.095 3.117 1.00 0.00 H new ATOM 170 N LYS A 12 1.630 0.252 1.674 1.00 0.00 N ATOM 171 CA LYS A 12 2.457 0.658 0.543 1.00 0.00 C ATOM 172 C LYS A 12 3.671 -0.254 0.400 1.00 0.00 C ATOM 173 O LYS A 12 4.743 0.182 -0.017 1.00 0.00 O ATOM 174 CB LYS A 12 2.912 2.109 0.712 1.00 0.00 C ATOM 175 CG LYS A 12 3.045 2.862 -0.602 1.00 0.00 C ATOM 176 CD LYS A 12 4.449 3.419 -0.789 1.00 0.00 C ATOM 177 CE LYS A 12 4.831 3.485 -2.260 1.00 0.00 C ATOM 178 NZ LYS A 12 5.721 2.358 -2.655 1.00 0.00 N ATOM 0 H LYS A 12 0.680 -0.023 1.424 1.00 0.00 H new ATOM 0 HA LYS A 12 1.855 0.576 -0.362 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.200 2.632 1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.872 2.122 1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.804 2.195 -1.430 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.323 3.678 -0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.507 4.416 -0.352 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.164 2.794 -0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.928 3.465 -2.870 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.332 4.431 -2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.958 2.440 -3.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.594 2.391 -2.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.233 1.455 -2.486 1.00 0.00 H new ATOM 192 N MET A 13 3.494 -1.525 0.748 1.00 0.00 N ATOM 193 CA MET A 13 4.574 -2.500 0.658 1.00 0.00 C ATOM 194 C MET A 13 5.031 -2.685 -0.788 1.00 0.00 C ATOM 195 O MET A 13 6.139 -3.158 -1.042 1.00 0.00 O ATOM 196 CB MET A 13 4.126 -3.843 1.241 1.00 0.00 C ATOM 197 CG MET A 13 4.687 -4.122 2.627 1.00 0.00 C ATOM 198 SD MET A 13 5.114 -5.858 2.866 1.00 0.00 S ATOM 199 CE MET A 13 6.711 -5.707 3.663 1.00 0.00 C ATOM 0 H MET A 13 2.612 -1.903 1.095 1.00 0.00 H new ATOM 0 HA MET A 13 5.417 -2.122 1.236 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.037 -3.864 1.288 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.432 -4.643 0.566 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.574 -3.508 2.786 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.955 -3.825 3.378 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.107 -6.700 3.876 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.398 -5.176 3.004 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.601 -5.153 4.595 1.00 0.00 H new ATOM 209 N SER A 14 4.172 -2.311 -1.733 1.00 0.00 N ATOM 210 CA SER A 14 4.489 -2.437 -3.151 1.00 0.00 C ATOM 211 C SER A 14 4.702 -3.898 -3.534 1.00 0.00 C ATOM 212 O SER A 14 4.921 -4.750 -2.673 1.00 0.00 O ATOM 213 CB SER A 14 5.737 -1.620 -3.493 1.00 0.00 C ATOM 214 OG SER A 14 6.161 -1.868 -4.822 1.00 0.00 O ATOM 0 H SER A 14 3.251 -1.918 -1.541 1.00 0.00 H new ATOM 0 HA SER A 14 3.644 -2.050 -3.721 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.526 -0.558 -3.368 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.540 -1.869 -2.799 1.00 0.00 H new ATOM 0 HG SER A 14 6.959 -1.333 -5.016 1.00 0.00 H new ATOM 220 N ALA A 15 4.635 -4.179 -4.831 1.00 0.00 N ATOM 221 CA ALA A 15 4.818 -5.538 -5.331 1.00 0.00 C ATOM 222 C ALA A 15 6.181 -6.093 -4.931 1.00 0.00 C ATOM 223 O ALA A 15 7.014 -5.381 -4.369 1.00 0.00 O ATOM 224 CB ALA A 15 4.657 -5.568 -6.842 1.00 0.00 C ATOM 0 H ALA A 15 4.455 -3.484 -5.556 1.00 0.00 H new ATOM 0 HA ALA A 15 4.053 -6.170 -4.881 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.796 -6.587 -7.203 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.658 -5.222 -7.108 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.401 -4.917 -7.300 1.00 0.00 H new ATOM 230 N TYR A 16 6.401 -7.370 -5.226 1.00 0.00 N ATOM 231 CA TYR A 16 7.663 -8.025 -4.899 1.00 0.00 C ATOM 232 C TYR A 16 8.820 -7.387 -5.663 1.00 0.00 C ATOM 233 O TYR A 16 8.811 -7.336 -6.893 1.00 0.00 O ATOM 234 CB TYR A 16 7.582 -9.520 -5.219 1.00 0.00 C ATOM 235 CG TYR A 16 7.713 -10.408 -4.002 1.00 0.00 C ATOM 236 CD1 TYR A 16 8.915 -10.495 -3.310 1.00 0.00 C ATOM 237 CD2 TYR A 16 6.637 -11.160 -3.547 1.00 0.00 C ATOM 238 CE1 TYR A 16 9.039 -11.307 -2.198 1.00 0.00 C ATOM 239 CE2 TYR A 16 6.754 -11.973 -2.436 1.00 0.00 C ATOM 240 CZ TYR A 16 7.956 -12.043 -1.765 1.00 0.00 C ATOM 241 OH TYR A 16 8.077 -12.852 -0.659 1.00 0.00 O ATOM 0 H TYR A 16 5.722 -7.972 -5.691 1.00 0.00 H new ATOM 0 HA TYR A 16 7.846 -7.900 -3.832 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.630 -9.727 -5.709 1.00 0.00 H new ATOM 0 HB3 TYR A 16 8.368 -9.774 -5.930 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.765 -9.920 -3.646 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.694 -11.108 -4.070 1.00 0.00 H new ATOM 0 HE1 TYR A 16 9.980 -11.365 -1.671 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.908 -12.551 -2.095 1.00 0.00 H new ATOM 0 HH TYR A 16 7.223 -13.300 -0.487 1.00 0.00 H new ATOM 251 N ALA A 17 9.815 -6.904 -4.926 1.00 0.00 N ATOM 252 CA ALA A 17 10.980 -6.272 -5.535 1.00 0.00 C ATOM 253 C ALA A 17 12.264 -6.999 -5.147 1.00 0.00 C ATOM 254 O ALA A 17 13.113 -6.450 -4.443 1.00 0.00 O ATOM 255 CB ALA A 17 11.055 -4.808 -5.130 1.00 0.00 C ATOM 0 H ALA A 17 9.838 -6.938 -3.907 1.00 0.00 H new ATOM 0 HA ALA A 17 10.874 -6.333 -6.618 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.929 -4.347 -5.591 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.155 -4.292 -5.463 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.136 -4.734 -4.045 1.00 0.00 H new ATOM 261 N ALA A 18 12.399 -8.238 -5.610 1.00 0.00 N ATOM 262 CA ALA A 18 13.577 -9.041 -5.312 1.00 0.00 C ATOM 263 C ALA A 18 14.524 -9.089 -6.505 1.00 0.00 C ATOM 264 O ALA A 18 14.398 -9.949 -7.377 1.00 0.00 O ATOM 265 CB ALA A 18 13.166 -10.448 -4.904 1.00 0.00 C ATOM 0 H ALA A 18 11.706 -8.707 -6.193 1.00 0.00 H new ATOM 0 HA ALA A 18 14.105 -8.573 -4.481 1.00 0.00 H new ATOM 0 HB1 ALA A 18 14.056 -11.038 -4.684 1.00 0.00 H new ATOM 0 HB2 ALA A 18 12.534 -10.400 -4.017 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.613 -10.916 -5.718 1.00 0.00 H new ATOM 271 N GLN A 19 15.474 -8.160 -6.538 1.00 0.00 N ATOM 272 CA GLN A 19 16.444 -8.097 -7.625 1.00 0.00 C ATOM 273 C GLN A 19 17.579 -9.091 -7.400 1.00 0.00 C ATOM 274 O GLN A 19 18.152 -9.621 -8.352 1.00 0.00 O ATOM 275 CB GLN A 19 17.011 -6.681 -7.751 1.00 0.00 C ATOM 276 CG GLN A 19 16.027 -5.683 -8.341 1.00 0.00 C ATOM 277 CD GLN A 19 16.192 -4.291 -7.762 1.00 0.00 C ATOM 278 OE1 GLN A 19 16.870 -4.103 -6.751 1.00 0.00 O ATOM 279 NE2 GLN A 19 15.572 -3.307 -8.401 1.00 0.00 N ATOM 0 H GLN A 19 15.593 -7.441 -5.825 1.00 0.00 H new ATOM 0 HA GLN A 19 15.931 -8.360 -8.550 1.00 0.00 H new ATOM 0 HB2 GLN A 19 17.321 -6.334 -6.766 1.00 0.00 H new ATOM 0 HB3 GLN A 19 17.904 -6.710 -8.375 1.00 0.00 H new ATOM 0 HG2 GLN A 19 16.161 -5.641 -9.422 1.00 0.00 H new ATOM 0 HG3 GLN A 19 15.010 -6.030 -8.159 1.00 0.00 H new ATOM 0 HE21 GLN A 19 15.021 -3.508 -9.235 1.00 0.00 H new ATOM 0 HE22 GLN A 19 15.647 -2.349 -8.058 1.00 0.00 H new ATOM 288 N ARG A 20 17.901 -9.337 -6.134 1.00 0.00 N ATOM 289 CA ARG A 20 18.968 -10.266 -5.783 1.00 0.00 C ATOM 290 C ARG A 20 18.538 -11.709 -6.024 1.00 0.00 C ATOM 291 O ARG A 20 17.351 -11.997 -6.173 1.00 0.00 O ATOM 292 CB ARG A 20 19.373 -10.079 -4.320 1.00 0.00 C ATOM 293 CG ARG A 20 19.646 -8.631 -3.945 1.00 0.00 C ATOM 294 CD ARG A 20 20.969 -8.146 -4.516 1.00 0.00 C ATOM 295 NE ARG A 20 20.836 -6.854 -5.187 1.00 0.00 N ATOM 296 CZ ARG A 20 21.868 -6.102 -5.557 1.00 0.00 C ATOM 297 NH1 ARG A 20 23.112 -6.507 -5.326 1.00 0.00 N ATOM 298 NH2 ARG A 20 21.659 -4.940 -6.163 1.00 0.00 N ATOM 0 H ARG A 20 17.438 -8.905 -5.334 1.00 0.00 H new ATOM 0 HA ARG A 20 19.825 -10.052 -6.421 1.00 0.00 H new ATOM 0 HB2 ARG A 20 18.581 -10.468 -3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 20 20.265 -10.672 -4.120 1.00 0.00 H new ATOM 0 HG2 ARG A 20 18.837 -8.000 -4.313 1.00 0.00 H new ATOM 0 HG3 ARG A 20 19.659 -8.532 -2.860 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.702 -8.064 -3.713 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.351 -8.883 -5.222 1.00 0.00 H new ATOM 0 HE ARG A 20 19.896 -6.509 -5.383 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.280 -7.400 -4.862 1.00 0.00 H new ATOM 0 HH12 ARG A 20 23.899 -5.925 -5.613 1.00 0.00 H new ATOM 0 HH21 ARG A 20 20.706 -4.624 -6.345 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.451 -4.363 -6.447 1.00 0.00 H new ATOM 312 N LEU A 21 19.512 -12.613 -6.061 1.00 0.00 N ATOM 313 CA LEU A 21 19.235 -14.027 -6.285 1.00 0.00 C ATOM 314 C LEU A 21 19.884 -14.887 -5.205 1.00 0.00 C ATOM 315 O LEU A 21 20.941 -14.543 -4.676 1.00 0.00 O ATOM 316 CB LEU A 21 19.740 -14.454 -7.665 1.00 0.00 C ATOM 317 CG LEU A 21 19.298 -15.849 -8.113 1.00 0.00 C ATOM 318 CD1 LEU A 21 17.789 -15.901 -8.287 1.00 0.00 C ATOM 319 CD2 LEU A 21 20.000 -16.239 -9.405 1.00 0.00 C ATOM 0 H LEU A 21 20.500 -12.391 -5.939 1.00 0.00 H new ATOM 0 HA LEU A 21 18.156 -14.172 -6.239 1.00 0.00 H new ATOM 0 HB2 LEU A 21 19.398 -13.727 -8.401 1.00 0.00 H new ATOM 0 HB3 LEU A 21 20.829 -14.418 -7.664 1.00 0.00 H new ATOM 0 HG LEU A 21 19.578 -16.565 -7.340 1.00 0.00 H new ATOM 0 HD11 LEU A 21 17.494 -16.901 -8.606 1.00 0.00 H new ATOM 0 HD12 LEU A 21 17.305 -15.665 -7.339 1.00 0.00 H new ATOM 0 HD13 LEU A 21 17.484 -15.175 -9.041 1.00 0.00 H new ATOM 0 HD21 LEU A 21 19.675 -17.234 -9.710 1.00 0.00 H new ATOM 0 HD22 LEU A 21 19.751 -15.520 -10.186 1.00 0.00 H new ATOM 0 HD23 LEU A 21 21.078 -16.243 -9.246 1.00 0.00 H new ATOM 331 N ALA A 22 19.245 -16.007 -4.885 1.00 0.00 N ATOM 332 CA ALA A 22 19.760 -16.918 -3.869 1.00 0.00 C ATOM 333 C ALA A 22 19.881 -16.223 -2.517 1.00 0.00 C ATOM 334 O ALA A 22 20.811 -16.485 -1.755 1.00 0.00 O ATOM 335 CB ALA A 22 21.108 -17.478 -4.297 1.00 0.00 C ATOM 0 H ALA A 22 18.369 -16.306 -5.314 1.00 0.00 H new ATOM 0 HA ALA A 22 19.053 -17.741 -3.763 1.00 0.00 H new ATOM 0 HB1 ALA A 22 21.481 -18.156 -3.529 1.00 0.00 H new ATOM 0 HB2 ALA A 22 20.995 -18.020 -5.236 1.00 0.00 H new ATOM 0 HB3 ALA A 22 21.815 -16.660 -4.433 1.00 0.00 H new ATOM 341 N ASN A 23 18.932 -15.338 -2.224 1.00 0.00 N ATOM 342 CA ASN A 23 18.933 -14.607 -0.962 1.00 0.00 C ATOM 343 C ASN A 23 17.797 -15.079 -0.060 1.00 0.00 C ATOM 344 O ASN A 23 16.767 -15.538 -0.597 1.00 0.00 O ATOM 345 CB ASN A 23 18.806 -13.104 -1.219 1.00 0.00 C ATOM 346 CG ASN A 23 19.655 -12.283 -0.269 1.00 0.00 C ATOM 347 OD1 ASN A 23 20.727 -12.713 0.154 1.00 0.00 O ATOM 348 ND2 ASN A 23 19.179 -11.090 0.070 1.00 0.00 N ATOM 349 OXT ASN A 23 17.948 -14.987 1.176 1.00 0.00 O ATOM 0 H ASN A 23 18.154 -15.110 -2.843 1.00 0.00 H new ATOM 0 HA ASN A 23 19.879 -14.803 -0.457 1.00 0.00 H new ATOM 0 HB2 ASN A 23 19.101 -12.887 -2.246 1.00 0.00 H new ATOM 0 HB3 ASN A 23 17.762 -12.808 -1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 23 19.708 -10.492 0.705 1.00 0.00 H new ATOM 0 HD22 ASN A 23 18.285 -10.772 -0.304 1.00 0.00 H new TER 356 ASN A 23