USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 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+ 157:sc= -0.256 (180deg=-1.15) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.543 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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= -0.258 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.950 -5.775 -4.993 1.00 0.00 N ATOM 2 CA GLU A 1 -11.299 -5.007 -3.898 1.00 0.00 C ATOM 3 C GLU A 1 -11.561 -5.652 -2.541 1.00 0.00 C ATOM 4 O GLU A 1 -12.421 -5.202 -1.784 1.00 0.00 O ATOM 5 CB GLU A 1 -11.838 -3.575 -3.918 1.00 0.00 C ATOM 6 CG GLU A 1 -13.352 -3.491 -3.800 1.00 0.00 C ATOM 7 CD GLU A 1 -13.904 -2.179 -4.320 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.264 -1.573 -5.205 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.979 -1.758 -3.844 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.099 -5.152 -5.813 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.340 -6.571 -5.269 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.867 -6.140 -4.664 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.220 -5.003 -4.056 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.387 -3.015 -3.099 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.527 -3.092 -4.844 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.802 -4.315 -4.353 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.639 -3.613 -2.756 1.00 0.00 H new ATOM 18 N THR A 2 -10.812 -6.708 -2.239 1.00 0.00 N ATOM 19 CA THR A 2 -10.963 -7.416 -0.973 1.00 0.00 C ATOM 20 C THR A 2 -10.412 -6.587 0.183 1.00 0.00 C ATOM 21 O THR A 2 -9.823 -5.526 -0.026 1.00 0.00 O ATOM 22 CB THR A 2 -10.245 -8.766 -1.034 1.00 0.00 C ATOM 23 OG1 THR A 2 -10.208 -9.372 0.245 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.823 -8.665 -1.537 1.00 0.00 C ATOM 0 H THR A 2 -10.094 -7.092 -2.854 1.00 0.00 H new ATOM 0 HA THR A 2 -12.026 -7.583 -0.802 1.00 0.00 H new ATOM 0 HB THR A 2 -10.819 -9.367 -1.739 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.747 -10.235 0.185 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.372 -9.657 -1.555 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.822 -8.247 -2.544 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.248 -8.017 -0.875 1.00 0.00 H new ATOM 32 N SER A 3 -10.605 -7.079 1.402 1.00 0.00 N ATOM 33 CA SER A 3 -10.125 -6.385 2.592 1.00 0.00 C ATOM 34 C SER A 3 -8.604 -6.447 2.680 1.00 0.00 C ATOM 35 O SER A 3 -7.964 -5.530 3.194 1.00 0.00 O ATOM 36 CB SER A 3 -10.747 -6.994 3.850 1.00 0.00 C ATOM 37 OG SER A 3 -10.208 -8.276 4.115 1.00 0.00 O ATOM 0 H SER A 3 -11.090 -7.956 1.592 1.00 0.00 H new ATOM 0 HA SER A 3 -10.424 -5.340 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.569 -6.338 4.702 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.827 -7.069 3.726 1.00 0.00 H new ATOM 0 HG SER A 3 -10.620 -8.643 4.925 1.00 0.00 H new ATOM 43 N GLU A 4 -8.032 -7.534 2.174 1.00 0.00 N ATOM 44 CA GLU A 4 -6.585 -7.717 2.194 1.00 0.00 C ATOM 45 C GLU A 4 -5.889 -6.645 1.363 1.00 0.00 C ATOM 46 O GLU A 4 -4.834 -6.137 1.743 1.00 0.00 O ATOM 47 CB GLU A 4 -6.219 -9.105 1.665 1.00 0.00 C ATOM 48 CG GLU A 4 -4.834 -9.570 2.086 1.00 0.00 C ATOM 49 CD GLU A 4 -4.468 -10.918 1.497 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.368 -11.776 1.374 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.282 -11.115 1.158 1.00 0.00 O ATOM 0 H GLU A 4 -8.548 -8.302 1.745 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.247 -7.627 3.226 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.958 -9.825 2.017 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.275 -9.096 0.576 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.096 -8.830 1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.789 -9.629 3.174 1.00 0.00 H new ATOM 58 N GLU A 5 -6.487 -6.306 0.225 1.00 0.00 N ATOM 59 CA GLU A 5 -5.925 -5.295 -0.661 1.00 0.00 C ATOM 60 C GLU A 5 -5.950 -3.919 -0.001 1.00 0.00 C ATOM 61 O GLU A 5 -5.084 -3.081 -0.254 1.00 0.00 O ATOM 62 CB GLU A 5 -6.699 -5.255 -1.980 1.00 0.00 C ATOM 63 CG GLU A 5 -6.345 -6.389 -2.927 1.00 0.00 C ATOM 64 CD GLU A 5 -6.596 -6.035 -4.380 1.00 0.00 C ATOM 65 OE1 GLU A 5 -7.753 -5.708 -4.721 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.636 -6.084 -5.177 1.00 0.00 O ATOM 0 H GLU A 5 -7.360 -6.717 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.888 -5.562 -0.865 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.767 -5.291 -1.766 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.506 -4.304 -2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.295 -6.652 -2.797 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.929 -7.271 -2.666 1.00 0.00 H new ATOM 73 N ARG A 6 -6.950 -3.694 0.845 1.00 0.00 N ATOM 74 CA ARG A 6 -7.091 -2.420 1.542 1.00 0.00 C ATOM 75 C ARG A 6 -5.955 -2.210 2.538 1.00 0.00 C ATOM 76 O ARG A 6 -5.550 -1.079 2.802 1.00 0.00 O ATOM 77 CB ARG A 6 -8.437 -2.359 2.266 1.00 0.00 C ATOM 78 CG ARG A 6 -8.784 -0.975 2.789 1.00 0.00 C ATOM 79 CD ARG A 6 -9.635 -1.051 4.047 1.00 0.00 C ATOM 80 NE ARG A 6 -10.873 -1.795 3.826 1.00 0.00 N ATOM 81 CZ ARG A 6 -11.948 -1.284 3.230 1.00 0.00 C ATOM 82 NH1 ARG A 6 -11.943 -0.030 2.797 1.00 0.00 N ATOM 83 NH2 ARG A 6 -13.032 -2.030 3.068 1.00 0.00 N ATOM 0 H ARG A 6 -7.675 -4.377 1.065 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.047 -1.623 0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.222 -2.688 1.585 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.424 -3.061 3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.867 -0.425 3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.319 -0.418 2.020 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.063 -1.527 4.843 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.873 -0.043 4.385 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.916 -2.762 4.147 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.112 0.549 2.920 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.770 0.355 2.341 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.042 -2.994 3.400 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.856 -1.639 2.611 1.00 0.00 H new ATOM 97 N ALA A 7 -5.445 -3.307 3.090 1.00 0.00 N ATOM 98 CA ALA A 7 -4.357 -3.239 4.058 1.00 0.00 C ATOM 99 C ALA A 7 -3.077 -2.721 3.412 1.00 0.00 C ATOM 100 O ALA A 7 -2.264 -2.065 4.062 1.00 0.00 O ATOM 101 CB ALA A 7 -4.119 -4.606 4.681 1.00 0.00 C ATOM 0 H ALA A 7 -5.768 -4.252 2.883 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.646 -2.539 4.842 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.304 -4.540 5.402 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.025 -4.938 5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.857 -5.321 3.901 1.00 0.00 H new ATOM 107 N ALA A 8 -2.904 -3.021 2.129 1.00 0.00 N ATOM 108 CA ALA A 8 -1.723 -2.587 1.395 1.00 0.00 C ATOM 109 C ALA A 8 -1.843 -1.129 0.962 1.00 0.00 C ATOM 110 O ALA A 8 -0.838 -0.457 0.729 1.00 0.00 O ATOM 111 CB ALA A 8 -1.498 -3.481 0.184 1.00 0.00 C ATOM 0 H ALA A 8 -3.568 -3.564 1.576 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.864 -2.668 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.612 -3.146 -0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.355 -4.510 0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.366 -3.428 -0.474 1.00 0.00 H new ATOM 117 N ARG A 9 -3.078 -0.645 0.853 1.00 0.00 N ATOM 118 CA ARG A 9 -3.325 0.735 0.446 1.00 0.00 C ATOM 119 C ARG A 9 -2.633 1.717 1.387 1.00 0.00 C ATOM 120 O ARG A 9 -2.195 2.788 0.968 1.00 0.00 O ATOM 121 CB ARG A 9 -4.829 1.015 0.412 1.00 0.00 C ATOM 122 CG ARG A 9 -5.468 0.749 -0.942 1.00 0.00 C ATOM 123 CD ARG A 9 -4.982 1.733 -1.994 1.00 0.00 C ATOM 124 NE ARG A 9 -5.949 2.804 -2.230 1.00 0.00 N ATOM 125 CZ ARG A 9 -5.949 3.966 -1.578 1.00 0.00 C ATOM 126 NH1 ARG A 9 -5.035 4.219 -0.649 1.00 0.00 N ATOM 127 NH2 ARG A 9 -6.868 4.881 -1.859 1.00 0.00 N ATOM 0 H ARG A 9 -3.921 -1.187 1.041 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.913 0.871 -0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.322 0.399 1.164 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.003 2.055 0.688 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.238 -0.268 -1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.552 0.817 -0.853 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.033 2.165 -1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.794 1.202 -2.927 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.668 2.652 -2.937 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.325 3.521 -0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.043 5.111 -0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.572 4.694 -2.573 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.870 5.771 -1.361 1.00 0.00 H new ATOM 141 N LEU A 10 -2.538 1.344 2.660 1.00 0.00 N ATOM 142 CA LEU A 10 -1.899 2.194 3.658 1.00 0.00 C ATOM 143 C LEU A 10 -0.456 1.764 3.899 1.00 0.00 C ATOM 144 O LEU A 10 0.418 2.597 4.142 1.00 0.00 O ATOM 145 CB LEU A 10 -2.682 2.150 4.972 1.00 0.00 C ATOM 146 CG LEU A 10 -4.194 2.322 4.832 1.00 0.00 C ATOM 147 CD1 LEU A 10 -4.861 2.326 6.199 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.515 3.604 4.077 1.00 0.00 C ATOM 0 H LEU A 10 -2.895 0.460 3.024 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.895 3.216 3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.484 1.197 5.463 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.302 2.932 5.629 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.585 1.479 4.263 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.937 2.450 6.078 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.659 1.382 6.705 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.466 3.149 6.794 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.596 3.712 3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.110 4.458 4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.069 3.562 3.083 1.00 0.00 H new ATOM 160 N ALA A 11 -0.213 0.460 3.829 1.00 0.00 N ATOM 161 CA ALA A 11 1.125 -0.081 4.039 1.00 0.00 C ATOM 162 C ALA A 11 2.099 0.428 2.982 1.00 0.00 C ATOM 163 O ALA A 11 3.299 0.539 3.231 1.00 0.00 O ATOM 164 CB ALA A 11 1.085 -1.601 4.035 1.00 0.00 C ATOM 0 H ALA A 11 -0.925 -0.242 3.628 1.00 0.00 H new ATOM 0 HA ALA A 11 1.478 0.261 5.012 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.090 -1.992 4.193 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.431 -1.950 4.834 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.705 -1.952 3.076 1.00 0.00 H new ATOM 170 N LYS A 12 1.575 0.737 1.799 1.00 0.00 N ATOM 171 CA LYS A 12 2.401 1.234 0.704 1.00 0.00 C ATOM 172 C LYS A 12 3.012 2.586 1.054 1.00 0.00 C ATOM 173 O LYS A 12 4.150 2.877 0.687 1.00 0.00 O ATOM 174 CB LYS A 12 1.573 1.349 -0.576 1.00 0.00 C ATOM 175 CG LYS A 12 2.371 1.085 -1.843 1.00 0.00 C ATOM 176 CD LYS A 12 1.571 1.432 -3.087 1.00 0.00 C ATOM 177 CE LYS A 12 2.423 1.335 -4.343 1.00 0.00 C ATOM 178 NZ LYS A 12 1.684 1.791 -5.553 1.00 0.00 N ATOM 0 H LYS A 12 0.584 0.652 1.575 1.00 0.00 H new ATOM 0 HA LYS A 12 3.210 0.523 0.540 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.743 0.645 -0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.141 2.348 -0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.290 1.671 -1.825 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.663 0.036 -1.878 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.718 0.759 -3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.172 2.442 -2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.323 1.938 -4.219 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.747 0.304 -4.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.300 1.709 -6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.839 1.200 -5.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.397 2.783 -5.431 1.00 0.00 H new ATOM 192 N MET A 13 2.248 3.409 1.764 1.00 0.00 N ATOM 193 CA MET A 13 2.716 4.731 2.164 1.00 0.00 C ATOM 194 C MET A 13 3.338 4.699 3.559 1.00 0.00 C ATOM 195 O MET A 13 3.519 5.741 4.189 1.00 0.00 O ATOM 196 CB MET A 13 1.561 5.733 2.133 1.00 0.00 C ATOM 197 CG MET A 13 2.014 7.179 2.019 1.00 0.00 C ATOM 198 SD MET A 13 0.686 8.284 1.498 1.00 0.00 S ATOM 199 CE MET A 13 1.458 9.881 1.745 1.00 0.00 C ATOM 0 H MET A 13 1.303 3.184 2.074 1.00 0.00 H new ATOM 0 HA MET A 13 3.483 5.043 1.455 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.909 5.498 1.292 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.966 5.618 3.039 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.401 7.511 2.982 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.836 7.243 1.306 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.760 10.670 1.466 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.733 9.994 2.794 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.352 9.952 1.126 1.00 0.00 H new ATOM 209 N SER A 14 3.664 3.500 4.038 1.00 0.00 N ATOM 210 CA SER A 14 4.266 3.342 5.358 1.00 0.00 C ATOM 211 C SER A 14 3.368 3.930 6.442 1.00 0.00 C ATOM 212 O SER A 14 2.428 4.669 6.150 1.00 0.00 O ATOM 213 CB SER A 14 5.641 4.013 5.398 1.00 0.00 C ATOM 214 OG SER A 14 6.188 3.974 6.703 1.00 0.00 O ATOM 0 H SER A 14 3.521 2.626 3.532 1.00 0.00 H new ATOM 0 HA SER A 14 4.384 2.276 5.550 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.314 3.512 4.703 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.554 5.048 5.067 1.00 0.00 H new ATOM 0 HG SER A 14 7.067 4.407 6.702 1.00 0.00 H new ATOM 220 N ALA A 15 3.663 3.596 7.694 1.00 0.00 N ATOM 221 CA ALA A 15 2.882 4.091 8.821 1.00 0.00 C ATOM 222 C ALA A 15 3.512 3.685 10.149 1.00 0.00 C ATOM 223 O ALA A 15 3.546 2.504 10.496 1.00 0.00 O ATOM 224 CB ALA A 15 1.452 3.581 8.736 1.00 0.00 C ATOM 0 H ALA A 15 4.437 2.985 7.953 1.00 0.00 H new ATOM 0 HA ALA A 15 2.872 5.180 8.773 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.880 3.958 9.584 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.997 3.927 7.808 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.453 2.491 8.755 1.00 0.00 H new ATOM 230 N TYR A 16 4.008 4.672 10.889 1.00 0.00 N ATOM 231 CA TYR A 16 4.636 4.420 12.179 1.00 0.00 C ATOM 232 C TYR A 16 3.866 5.107 13.302 1.00 0.00 C ATOM 233 O TYR A 16 3.991 6.314 13.505 1.00 0.00 O ATOM 234 CB TYR A 16 6.087 4.905 12.167 1.00 0.00 C ATOM 235 CG TYR A 16 6.894 4.436 13.357 1.00 0.00 C ATOM 236 CD1 TYR A 16 6.870 5.137 14.556 1.00 0.00 C ATOM 237 CD2 TYR A 16 7.679 3.293 13.281 1.00 0.00 C ATOM 238 CE1 TYR A 16 7.605 4.712 15.646 1.00 0.00 C ATOM 239 CE2 TYR A 16 8.417 2.861 14.367 1.00 0.00 C ATOM 240 CZ TYR A 16 8.377 3.574 15.547 1.00 0.00 C ATOM 241 OH TYR A 16 9.111 3.147 16.630 1.00 0.00 O ATOM 0 H TYR A 16 3.986 5.654 10.616 1.00 0.00 H new ATOM 0 HA TYR A 16 4.622 3.345 12.359 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.569 4.559 11.253 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.097 5.995 12.139 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.267 6.029 14.638 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.713 2.733 12.358 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.575 5.269 16.571 1.00 0.00 H new ATOM 0 HE2 TYR A 16 9.022 1.970 14.292 1.00 0.00 H new ATOM 0 HH TYR A 16 9.598 2.330 16.394 1.00 0.00 H new ATOM 251 N ALA A 17 3.069 4.329 14.029 1.00 0.00 N ATOM 252 CA ALA A 17 2.277 4.863 15.130 1.00 0.00 C ATOM 253 C ALA A 17 1.296 5.921 14.639 1.00 0.00 C ATOM 254 O ALA A 17 1.439 6.451 13.537 1.00 0.00 O ATOM 255 CB ALA A 17 3.190 5.442 16.202 1.00 0.00 C ATOM 0 H ALA A 17 2.955 3.327 13.875 1.00 0.00 H new ATOM 0 HA ALA A 17 1.700 4.045 15.561 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.587 5.838 17.019 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.847 4.659 16.582 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.791 6.244 15.774 1.00 0.00 H new ATOM 261 N ALA A 18 0.298 6.224 15.463 1.00 0.00 N ATOM 262 CA ALA A 18 -0.708 7.218 15.112 1.00 0.00 C ATOM 263 C ALA A 18 -1.212 7.951 16.350 1.00 0.00 C ATOM 264 O ALA A 18 -2.056 7.439 17.085 1.00 0.00 O ATOM 265 CB ALA A 18 -1.866 6.561 14.377 1.00 0.00 C ATOM 0 H ALA A 18 0.165 5.795 16.379 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.243 7.951 14.453 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.610 7.316 14.121 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.498 6.090 13.465 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.321 5.805 15.017 1.00 0.00 H new ATOM 271 N GLN A 19 -0.690 9.152 16.574 1.00 0.00 N ATOM 272 CA GLN A 19 -1.087 9.956 17.723 1.00 0.00 C ATOM 273 C GLN A 19 -1.926 11.154 17.286 1.00 0.00 C ATOM 274 O GLN A 19 -1.894 12.210 17.919 1.00 0.00 O ATOM 275 CB GLN A 19 0.148 10.436 18.488 1.00 0.00 C ATOM 276 CG GLN A 19 -0.153 10.890 19.907 1.00 0.00 C ATOM 277 CD GLN A 19 1.021 10.686 20.846 1.00 0.00 C ATOM 278 OE1 GLN A 19 0.853 10.246 21.982 1.00 0.00 O ATOM 279 NE2 GLN A 19 2.219 11.006 20.372 1.00 0.00 N ATOM 0 H GLN A 19 0.009 9.590 15.974 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.692 9.331 18.380 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.881 9.630 18.521 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.606 11.260 17.941 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.426 11.945 19.897 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.016 10.341 20.285 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.312 11.368 19.423 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.047 10.890 20.957 1.00 0.00 H new ATOM 288 N ARG A 20 -2.674 10.983 16.200 1.00 0.00 N ATOM 289 CA ARG A 20 -3.520 12.051 15.679 1.00 0.00 C ATOM 290 C ARG A 20 -4.996 11.723 15.881 1.00 0.00 C ATOM 291 O ARG A 20 -5.836 12.061 15.048 1.00 0.00 O ATOM 292 CB ARG A 20 -3.234 12.279 14.194 1.00 0.00 C ATOM 293 CG ARG A 20 -3.575 11.085 13.318 1.00 0.00 C ATOM 294 CD ARG A 20 -3.872 11.507 11.887 1.00 0.00 C ATOM 295 NE ARG A 20 -2.898 10.962 10.943 1.00 0.00 N ATOM 296 CZ ARG A 20 -2.924 9.711 10.491 1.00 0.00 C ATOM 297 NH1 ARG A 20 -3.872 8.872 10.892 1.00 0.00 N ATOM 298 NH2 ARG A 20 -1.999 9.296 9.636 1.00 0.00 N ATOM 0 H ARG A 20 -2.711 10.116 15.664 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.291 12.963 16.229 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.802 13.144 13.852 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.179 12.521 14.069 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.745 10.379 13.325 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.439 10.565 13.731 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.872 11.172 11.610 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.871 12.595 11.822 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.155 11.577 10.611 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.585 9.186 11.550 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.887 7.914 10.542 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.268 9.936 9.325 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.019 8.337 9.289 1.00 0.00 H new ATOM 312 N LEU A 21 -5.303 11.062 16.992 1.00 0.00 N ATOM 313 CA LEU A 21 -6.679 10.689 17.304 1.00 0.00 C ATOM 314 C LEU A 21 -7.227 11.539 18.445 1.00 0.00 C ATOM 315 O LEU A 21 -6.641 11.597 19.525 1.00 0.00 O ATOM 316 CB LEU A 21 -6.756 9.206 17.674 1.00 0.00 C ATOM 317 CG LEU A 21 -8.065 8.511 17.295 1.00 0.00 C ATOM 318 CD1 LEU A 21 -7.851 7.012 17.150 1.00 0.00 C ATOM 319 CD2 LEU A 21 -9.139 8.801 18.332 1.00 0.00 C ATOM 0 H LEU A 21 -4.619 10.773 17.691 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.288 10.867 16.418 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.931 8.683 17.190 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.608 9.107 18.749 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.399 8.903 16.334 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.793 6.534 16.880 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.112 6.824 16.371 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.494 6.602 18.095 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.064 8.299 18.048 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.813 8.436 19.306 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.311 9.876 18.387 1.00 0.00 H new ATOM 331 N ALA A 22 -8.356 12.196 18.197 1.00 0.00 N ATOM 332 CA ALA A 22 -8.984 13.042 19.206 1.00 0.00 C ATOM 333 C ALA A 22 -9.716 12.204 20.247 1.00 0.00 C ATOM 334 O ALA A 22 -10.414 11.247 19.910 1.00 0.00 O ATOM 335 CB ALA A 22 -9.940 14.024 18.547 1.00 0.00 C ATOM 0 H ALA A 22 -8.854 12.159 17.308 1.00 0.00 H new ATOM 0 HA ALA A 22 -8.200 13.601 19.716 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.402 14.650 19.310 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.390 14.653 17.847 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.714 13.474 18.011 1.00 0.00 H new ATOM 341 N ASN A 23 -9.553 12.569 21.515 1.00 0.00 N ATOM 342 CA ASN A 23 -10.199 11.851 22.608 1.00 0.00 C ATOM 343 C ASN A 23 -11.250 12.724 23.285 1.00 0.00 C ATOM 344 O ASN A 23 -11.085 13.962 23.277 1.00 0.00 O ATOM 345 CB ASN A 23 -9.158 11.397 23.631 1.00 0.00 C ATOM 346 CG ASN A 23 -9.462 10.023 24.195 1.00 0.00 C ATOM 347 OD1 ASN A 23 -10.622 9.648 24.356 1.00 0.00 O ATOM 348 ND2 ASN A 23 -8.415 9.263 24.498 1.00 0.00 N ATOM 349 OXT ASN A 23 -12.230 12.162 23.817 1.00 0.00 O ATOM 0 H ASN A 23 -8.979 13.358 21.811 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.695 10.974 22.192 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.174 11.385 23.163 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.114 12.120 24.446 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.557 8.328 24.880 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.469 9.614 24.348 1.00 0.00 H new TER 356 ASN A 23