USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 190 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+ 135:sc= 0.0174 (180deg=-0.222) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.022) USER MOD Single : A 7 GLN : amide:sc= -0.349 X(o=-0.35,f=-0.35) 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 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0943) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.320 3.194 -4.300 1.00 0.00 N ATOM 2 CA GLU A 1 13.223 2.633 -3.469 1.00 0.00 C ATOM 3 C GLU A 1 13.766 1.986 -2.199 1.00 0.00 C ATOM 4 O GLU A 1 14.121 0.808 -2.192 1.00 0.00 O ATOM 5 CB GLU A 1 12.456 1.603 -4.303 1.00 0.00 C ATOM 6 CG GLU A 1 13.322 0.463 -4.816 1.00 0.00 C ATOM 7 CD GLU A 1 13.448 0.458 -6.327 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.298 1.536 -6.939 1.00 0.00 O ATOM 9 OE2 GLU A 1 13.697 -0.625 -6.899 1.00 0.00 O ATOM 0 H1 GLU A 1 14.169 2.933 -5.296 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.328 4.230 -4.211 1.00 0.00 H new ATOM 0 H3 GLU A 1 15.231 2.812 -3.976 1.00 0.00 H new ATOM 0 HA GLU A 1 12.557 3.440 -3.165 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.647 1.190 -3.700 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.995 2.107 -5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.315 0.539 -4.373 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.898 -0.486 -4.488 1.00 0.00 H new ATOM 18 N THR A 2 13.826 2.766 -1.125 1.00 0.00 N ATOM 19 CA THR A 2 14.325 2.271 0.153 1.00 0.00 C ATOM 20 C THR A 2 13.302 1.351 0.815 1.00 0.00 C ATOM 21 O THR A 2 12.126 1.354 0.451 1.00 0.00 O ATOM 22 CB THR A 2 14.657 3.440 1.083 1.00 0.00 C ATOM 23 OG1 THR A 2 13.476 3.988 1.642 1.00 0.00 O ATOM 24 CG2 THR A 2 15.402 4.562 0.393 1.00 0.00 C ATOM 0 H THR A 2 13.535 3.744 -1.114 1.00 0.00 H new ATOM 0 HA THR A 2 15.233 1.699 -0.036 1.00 0.00 H new ATOM 0 HB THR A 2 15.301 3.020 1.855 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.710 4.733 2.235 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.606 5.358 1.109 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.343 4.183 -0.005 1.00 0.00 H new ATOM 0 HG23 THR A 2 14.795 4.954 -0.423 1.00 0.00 H new ATOM 32 N PRO A 3 13.736 0.546 1.802 1.00 0.00 N ATOM 33 CA PRO A 3 12.850 -0.382 2.512 1.00 0.00 C ATOM 34 C PRO A 3 11.577 0.296 3.010 1.00 0.00 C ATOM 35 O PRO A 3 10.485 -0.265 2.914 1.00 0.00 O ATOM 36 CB PRO A 3 13.703 -0.852 3.691 1.00 0.00 C ATOM 37 CG PRO A 3 15.107 -0.719 3.214 1.00 0.00 C ATOM 38 CD PRO A 3 15.124 0.476 2.301 1.00 0.00 C ATOM 0 HA PRO A 3 12.506 -1.191 1.868 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.526 -0.242 4.577 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.472 -1.882 3.962 1.00 0.00 H new ATOM 0 HG2 PRO A 3 15.792 -0.580 4.051 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.426 -1.618 2.686 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.406 1.384 2.834 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.838 0.349 1.487 1.00 0.00 H new ATOM 46 N ALA A 4 11.724 1.505 3.541 1.00 0.00 N ATOM 47 CA ALA A 4 10.586 2.258 4.051 1.00 0.00 C ATOM 48 C ALA A 4 9.622 2.619 2.926 1.00 0.00 C ATOM 49 O ALA A 4 8.406 2.494 3.073 1.00 0.00 O ATOM 50 CB ALA A 4 11.061 3.514 4.767 1.00 0.00 C ATOM 0 H ALA A 4 12.620 1.984 3.629 1.00 0.00 H new ATOM 0 HA ALA A 4 10.054 1.628 4.764 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.200 4.066 5.143 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.705 3.236 5.601 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.619 4.141 4.071 1.00 0.00 H new ATOM 56 N GLN A 5 10.174 3.063 1.802 1.00 0.00 N ATOM 57 CA GLN A 5 9.365 3.438 0.649 1.00 0.00 C ATOM 58 C GLN A 5 8.581 2.237 0.129 1.00 0.00 C ATOM 59 O GLN A 5 7.366 2.307 -0.059 1.00 0.00 O ATOM 60 CB GLN A 5 10.254 4.005 -0.461 1.00 0.00 C ATOM 61 CG GLN A 5 9.753 5.321 -1.031 1.00 0.00 C ATOM 62 CD GLN A 5 10.581 6.507 -0.576 1.00 0.00 C ATOM 63 OE1 GLN A 5 10.051 7.480 -0.039 1.00 0.00 O ATOM 64 NE2 GLN A 5 11.890 6.431 -0.789 1.00 0.00 N ATOM 0 H GLN A 5 11.179 3.172 1.665 1.00 0.00 H new ATOM 0 HA GLN A 5 8.657 4.206 0.962 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.261 4.148 -0.070 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.326 3.274 -1.266 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.766 5.270 -2.120 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.716 5.471 -0.732 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.287 5.605 -1.238 1.00 0.00 H new ATOM 0 HE22 GLN A 5 12.498 7.198 -0.504 1.00 0.00 H new ATOM 73 N ARG A 6 9.288 1.134 -0.099 1.00 0.00 N ATOM 74 CA ARG A 6 8.666 -0.088 -0.595 1.00 0.00 C ATOM 75 C ARG A 6 7.557 -0.553 0.342 1.00 0.00 C ATOM 76 O ARG A 6 6.402 -0.684 -0.064 1.00 0.00 O ATOM 77 CB ARG A 6 9.715 -1.191 -0.749 1.00 0.00 C ATOM 78 CG ARG A 6 9.231 -2.380 -1.560 1.00 0.00 C ATOM 79 CD ARG A 6 10.100 -2.613 -2.786 1.00 0.00 C ATOM 80 NE ARG A 6 9.882 -3.935 -3.367 1.00 0.00 N ATOM 81 CZ ARG A 6 10.286 -4.284 -4.587 1.00 0.00 C ATOM 82 NH1 ARG A 6 10.927 -3.413 -5.356 1.00 0.00 N ATOM 83 NH2 ARG A 6 10.047 -5.508 -5.038 1.00 0.00 N ATOM 0 H ARG A 6 10.294 1.062 0.052 1.00 0.00 H new ATOM 0 HA ARG A 6 8.227 0.126 -1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.602 -0.774 -1.225 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.017 -1.535 0.240 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.235 -3.273 -0.935 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.200 -2.213 -1.871 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.886 -1.849 -3.533 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.150 -2.506 -2.512 1.00 0.00 H new ATOM 0 HE ARG A 6 9.392 -4.631 -2.806 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.113 -2.470 -5.014 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.234 -3.686 -6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.554 -6.181 -4.451 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.356 -5.777 -5.972 1.00 0.00 H new ATOM 97 N GLN A 7 7.914 -0.797 1.599 1.00 0.00 N ATOM 98 CA GLN A 7 6.947 -1.243 2.595 1.00 0.00 C ATOM 99 C GLN A 7 5.770 -0.278 2.674 1.00 0.00 C ATOM 100 O GLN A 7 4.623 -0.692 2.846 1.00 0.00 O ATOM 101 CB GLN A 7 7.616 -1.370 3.965 1.00 0.00 C ATOM 102 CG GLN A 7 8.166 -2.759 4.244 1.00 0.00 C ATOM 103 CD GLN A 7 9.641 -2.878 3.914 1.00 0.00 C ATOM 104 OE1 GLN A 7 10.013 -3.164 2.776 1.00 0.00 O ATOM 105 NE2 GLN A 7 10.490 -2.659 4.911 1.00 0.00 N ATOM 0 H GLN A 7 8.865 -0.693 1.952 1.00 0.00 H new ATOM 0 HA GLN A 7 6.572 -2.221 2.293 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.428 -0.646 4.033 1.00 0.00 H new ATOM 0 HB3 GLN A 7 6.893 -1.112 4.739 1.00 0.00 H new ATOM 0 HG2 GLN A 7 8.012 -3.003 5.295 1.00 0.00 H new ATOM 0 HG3 GLN A 7 7.607 -3.491 3.662 1.00 0.00 H new ATOM 0 HE21 GLN A 7 10.137 -2.424 5.839 1.00 0.00 H new ATOM 0 HE22 GLN A 7 11.495 -2.725 4.749 1.00 0.00 H new ATOM 114 N ALA A 8 6.062 1.011 2.538 1.00 0.00 N ATOM 115 CA ALA A 8 5.027 2.036 2.582 1.00 0.00 C ATOM 116 C ALA A 8 3.998 1.806 1.483 1.00 0.00 C ATOM 117 O ALA A 8 2.793 1.906 1.714 1.00 0.00 O ATOM 118 CB ALA A 8 5.646 3.419 2.451 1.00 0.00 C ATOM 0 H ALA A 8 7.006 1.370 2.397 1.00 0.00 H new ATOM 0 HA ALA A 8 4.520 1.973 3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.861 4.174 2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.344 3.584 3.271 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.177 3.491 1.502 1.00 0.00 H new ATOM 124 N ARG A 9 4.484 1.486 0.288 1.00 0.00 N ATOM 125 CA ARG A 9 3.609 1.229 -0.848 1.00 0.00 C ATOM 126 C ARG A 9 2.791 -0.036 -0.613 1.00 0.00 C ATOM 127 O ARG A 9 1.625 -0.116 -0.999 1.00 0.00 O ATOM 128 CB ARG A 9 4.431 1.095 -2.133 1.00 0.00 C ATOM 129 CG ARG A 9 4.267 2.269 -3.083 1.00 0.00 C ATOM 130 CD ARG A 9 5.391 2.318 -4.106 1.00 0.00 C ATOM 131 NE ARG A 9 5.104 1.487 -5.273 1.00 0.00 N ATOM 132 CZ ARG A 9 4.284 1.848 -6.257 1.00 0.00 C ATOM 133 NH1 ARG A 9 3.669 3.024 -6.220 1.00 0.00 N ATOM 134 NH2 ARG A 9 4.078 1.032 -7.281 1.00 0.00 N ATOM 0 H ARG A 9 5.479 1.399 0.082 1.00 0.00 H new ATOM 0 HA ARG A 9 2.926 2.071 -0.956 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.484 0.994 -1.872 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.140 0.179 -2.647 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.309 2.192 -3.597 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.250 3.199 -2.515 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.547 3.349 -4.424 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.319 1.984 -3.642 1.00 0.00 H new ATOM 0 HE ARG A 9 5.559 0.576 -5.337 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.824 3.656 -5.435 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.042 3.295 -6.977 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.548 0.127 -7.315 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.449 1.309 -8.035 1.00 0.00 H new ATOM 148 N LEU A 10 3.412 -1.021 0.029 1.00 0.00 N ATOM 149 CA LEU A 10 2.748 -2.281 0.326 1.00 0.00 C ATOM 150 C LEU A 10 1.529 -2.053 1.212 1.00 0.00 C ATOM 151 O LEU A 10 0.438 -2.549 0.927 1.00 0.00 O ATOM 152 CB LEU A 10 3.723 -3.233 1.017 1.00 0.00 C ATOM 153 CG LEU A 10 4.962 -3.598 0.198 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.984 -4.313 1.068 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.576 -4.460 -0.994 1.00 0.00 C ATOM 0 H LEU A 10 4.378 -0.968 0.354 1.00 0.00 H new ATOM 0 HA LEU A 10 2.415 -2.725 -0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.046 -2.780 1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.192 -4.150 1.272 1.00 0.00 H new ATOM 0 HG LEU A 10 5.413 -2.679 -0.175 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.859 -4.565 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.282 -3.661 1.889 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.544 -5.226 1.470 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.469 -4.711 -1.566 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.101 -5.376 -0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.880 -3.912 -1.629 1.00 0.00 H new ATOM 167 N LEU A 11 1.724 -1.296 2.287 1.00 0.00 N ATOM 168 CA LEU A 11 0.646 -0.996 3.215 1.00 0.00 C ATOM 169 C LEU A 11 -0.443 -0.175 2.534 1.00 0.00 C ATOM 170 O LEU A 11 -1.623 -0.515 2.602 1.00 0.00 O ATOM 171 CB LEU A 11 1.192 -0.248 4.425 1.00 0.00 C ATOM 172 CG LEU A 11 0.448 -0.491 5.742 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.900 0.214 5.741 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.281 -1.981 6.006 1.00 0.00 C ATOM 0 H LEU A 11 2.621 -0.880 2.535 1.00 0.00 H new ATOM 0 HA LEU A 11 0.206 -1.936 3.547 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.237 -0.527 4.561 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.173 0.820 4.209 1.00 0.00 H new ATOM 0 HG LEU A 11 1.048 -0.072 6.550 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.409 0.027 6.686 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.750 1.286 5.616 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.508 -0.165 4.920 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.250 -2.127 6.947 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.289 -2.433 5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.262 -2.452 6.067 1.00 0.00 H new ATOM 185 N ARG A 12 -0.039 0.905 1.873 1.00 0.00 N ATOM 186 CA ARG A 12 -0.984 1.769 1.175 1.00 0.00 C ATOM 187 C ARG A 12 -1.684 1.005 0.056 1.00 0.00 C ATOM 188 O ARG A 12 -2.875 1.194 -0.188 1.00 0.00 O ATOM 189 CB ARG A 12 -0.267 2.993 0.602 1.00 0.00 C ATOM 190 CG ARG A 12 -1.154 4.222 0.495 1.00 0.00 C ATOM 191 CD ARG A 12 -0.348 5.462 0.144 1.00 0.00 C ATOM 192 NE ARG A 12 -0.819 6.642 0.866 1.00 0.00 N ATOM 193 CZ ARG A 12 -0.123 7.771 0.975 1.00 0.00 C ATOM 194 NH1 ARG A 12 1.076 7.877 0.415 1.00 0.00 N ATOM 195 NH2 ARG A 12 -0.626 8.798 1.646 1.00 0.00 N ATOM 0 H ARG A 12 0.934 1.202 1.806 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.733 2.103 1.892 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.592 3.228 1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.120 2.747 -0.387 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.917 4.056 -0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.674 4.380 1.440 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.703 5.290 0.377 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.411 5.644 -0.929 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.735 6.598 1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.469 7.090 -0.102 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.605 8.745 0.502 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.547 8.723 2.079 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.092 9.663 1.729 1.00 0.00 H new ATOM 209 N MET A 13 -0.934 0.138 -0.617 1.00 0.00 N ATOM 210 CA MET A 13 -1.482 -0.661 -1.708 1.00 0.00 C ATOM 211 C MET A 13 -2.634 -1.527 -1.212 1.00 0.00 C ATOM 212 O MET A 13 -3.770 -1.387 -1.668 1.00 0.00 O ATOM 213 CB MET A 13 -0.391 -1.542 -2.320 1.00 0.00 C ATOM 214 CG MET A 13 -0.883 -2.414 -3.464 1.00 0.00 C ATOM 215 SD MET A 13 0.430 -2.843 -4.623 1.00 0.00 S ATOM 216 CE MET A 13 0.453 -1.385 -5.663 1.00 0.00 C ATOM 0 H MET A 13 0.054 -0.029 -0.426 1.00 0.00 H new ATOM 0 HA MET A 13 -1.860 0.017 -2.473 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.418 -0.906 -2.681 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.028 -2.180 -1.542 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.318 -3.328 -3.059 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.678 -1.893 -3.998 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.217 -1.499 -6.432 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.521 -1.260 -6.135 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.677 -0.508 -5.055 1.00 0.00 H new ATOM 226 N SER A 14 -2.335 -2.418 -0.272 1.00 0.00 N ATOM 227 CA SER A 14 -3.347 -3.302 0.289 1.00 0.00 C ATOM 228 C SER A 14 -4.392 -2.502 1.059 1.00 0.00 C ATOM 229 O SER A 14 -5.569 -2.862 1.089 1.00 0.00 O ATOM 230 CB SER A 14 -2.696 -4.337 1.210 1.00 0.00 C ATOM 231 OG SER A 14 -3.209 -5.634 0.963 1.00 0.00 O ATOM 0 H SER A 14 -1.400 -2.546 0.116 1.00 0.00 H new ATOM 0 HA SER A 14 -3.842 -3.821 -0.532 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.617 -4.335 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.873 -4.065 2.251 1.00 0.00 H new ATOM 0 HG SER A 14 -2.776 -6.277 1.563 1.00 0.00 H new ATOM 237 N ALA A 15 -3.952 -1.410 1.679 1.00 0.00 N ATOM 238 CA ALA A 15 -4.847 -0.552 2.447 1.00 0.00 C ATOM 239 C ALA A 15 -5.970 -0.014 1.569 1.00 0.00 C ATOM 240 O ALA A 15 -7.139 -0.348 1.763 1.00 0.00 O ATOM 241 CB ALA A 15 -4.068 0.595 3.073 1.00 0.00 C ATOM 0 H ALA A 15 -2.981 -1.099 1.664 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.294 -1.149 3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.748 1.228 3.643 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.302 0.195 3.737 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.596 1.185 2.288 1.00 0.00 H new ATOM 247 N TYR A 16 -5.606 0.817 0.598 1.00 0.00 N ATOM 248 CA TYR A 16 -6.580 1.399 -0.317 1.00 0.00 C ATOM 249 C TYR A 16 -7.343 0.307 -1.061 1.00 0.00 C ATOM 250 O TYR A 16 -8.497 0.492 -1.444 1.00 0.00 O ATOM 251 CB TYR A 16 -5.880 2.323 -1.316 1.00 0.00 C ATOM 252 CG TYR A 16 -6.816 2.951 -2.325 1.00 0.00 C ATOM 253 CD1 TYR A 16 -7.177 2.272 -3.482 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.337 4.223 -2.121 1.00 0.00 C ATOM 255 CE1 TYR A 16 -8.031 2.842 -4.407 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.192 4.799 -3.041 1.00 0.00 C ATOM 257 CZ TYR A 16 -8.536 4.105 -4.182 1.00 0.00 C ATOM 258 OH TYR A 16 -9.387 4.676 -5.100 1.00 0.00 O ATOM 0 H TYR A 16 -4.642 1.103 0.425 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.293 1.981 0.267 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.368 3.114 -0.768 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.115 1.756 -1.847 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.784 1.282 -3.662 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.069 4.770 -1.229 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -8.301 2.301 -5.302 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.589 5.788 -2.867 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.652 5.567 -4.790 1.00 0.00 H new ATOM 268 N ALA A 17 -6.687 -0.833 -1.259 1.00 0.00 N ATOM 269 CA ALA A 17 -7.299 -1.958 -1.954 1.00 0.00 C ATOM 270 C ALA A 17 -8.508 -2.487 -1.189 1.00 0.00 C ATOM 271 O ALA A 17 -9.628 -2.484 -1.699 1.00 0.00 O ATOM 272 CB ALA A 17 -6.277 -3.066 -2.159 1.00 0.00 C ATOM 0 H ALA A 17 -5.730 -1.001 -0.947 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.644 -1.608 -2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.746 -3.901 -2.679 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.445 -2.688 -2.754 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.907 -3.403 -1.191 1.00 0.00 H new ATOM 278 N ALA A 18 -8.272 -2.941 0.038 1.00 0.00 N ATOM 279 CA ALA A 18 -9.339 -3.476 0.874 1.00 0.00 C ATOM 280 C ALA A 18 -10.370 -2.403 1.208 1.00 0.00 C ATOM 281 O ALA A 18 -11.575 -2.650 1.162 1.00 0.00 O ATOM 282 CB ALA A 18 -8.760 -4.069 2.150 1.00 0.00 C ATOM 0 H ALA A 18 -7.350 -2.949 0.475 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.844 -4.263 0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.567 -4.465 2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.069 -4.873 1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.229 -3.294 2.703 1.00 0.00 H new ATOM 288 N LYS A 19 -9.889 -1.211 1.545 1.00 0.00 N ATOM 289 CA LYS A 19 -10.769 -0.099 1.889 1.00 0.00 C ATOM 290 C LYS A 19 -11.726 0.216 0.741 1.00 0.00 C ATOM 291 O LYS A 19 -12.838 0.694 0.962 1.00 0.00 O ATOM 292 CB LYS A 19 -9.945 1.141 2.239 1.00 0.00 C ATOM 293 CG LYS A 19 -10.450 1.881 3.467 1.00 0.00 C ATOM 294 CD LYS A 19 -9.589 3.095 3.781 1.00 0.00 C ATOM 295 CE LYS A 19 -10.251 4.383 3.319 1.00 0.00 C ATOM 296 NZ LYS A 19 -10.272 4.497 1.835 1.00 0.00 N ATOM 0 H LYS A 19 -8.894 -0.990 1.587 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.359 -0.391 2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.909 0.844 2.405 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.949 1.822 1.388 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.480 2.197 3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.455 1.206 4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.405 3.144 4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.619 2.989 3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.271 4.423 3.700 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.719 5.236 3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.622 5.438 1.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.310 4.366 1.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.899 3.767 1.440 1.00 0.00 H new ATOM 310 N ARG A 20 -11.286 -0.054 -0.484 1.00 0.00 N ATOM 311 CA ARG A 20 -12.103 0.201 -1.663 1.00 0.00 C ATOM 312 C ARG A 20 -12.833 -1.063 -2.105 1.00 0.00 C ATOM 313 O ARG A 20 -12.956 -1.336 -3.299 1.00 0.00 O ATOM 314 CB ARG A 20 -11.232 0.726 -2.805 1.00 0.00 C ATOM 315 CG ARG A 20 -11.007 2.229 -2.757 1.00 0.00 C ATOM 316 CD ARG A 20 -12.315 2.993 -2.887 1.00 0.00 C ATOM 317 NE ARG A 20 -12.099 4.385 -3.272 1.00 0.00 N ATOM 318 CZ ARG A 20 -13.055 5.180 -3.748 1.00 0.00 C ATOM 319 NH1 ARG A 20 -14.293 4.725 -3.896 1.00 0.00 N ATOM 320 NH2 ARG A 20 -12.773 6.434 -4.075 1.00 0.00 N ATOM 0 H ARG A 20 -10.368 -0.450 -0.685 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.847 0.955 -1.404 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.266 0.221 -2.776 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.699 0.467 -3.755 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.521 2.495 -1.819 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.332 2.523 -3.561 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.947 2.506 -3.629 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.851 2.958 -1.939 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.160 4.771 -3.170 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -14.516 3.762 -3.645 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -15.022 5.338 -4.261 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.824 6.789 -3.962 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.505 7.043 -4.440 1.00 0.00 H new ATOM 334 N GLN A 21 -13.316 -1.831 -1.134 1.00 0.00 N ATOM 335 CA GLN A 21 -14.034 -3.067 -1.422 1.00 0.00 C ATOM 336 C GLN A 21 -14.767 -3.569 -0.182 1.00 0.00 C ATOM 337 O GLN A 21 -15.982 -3.414 -0.060 1.00 0.00 O ATOM 338 CB GLN A 21 -13.066 -4.138 -1.930 1.00 0.00 C ATOM 339 CG GLN A 21 -12.992 -4.223 -3.446 1.00 0.00 C ATOM 340 CD GLN A 21 -12.518 -5.579 -3.931 1.00 0.00 C ATOM 341 OE1 GLN A 21 -11.407 -5.714 -4.444 1.00 0.00 O ATOM 342 NE2 GLN A 21 -13.360 -6.593 -3.769 1.00 0.00 N ATOM 0 H GLN A 21 -13.223 -1.619 -0.141 1.00 0.00 H new ATOM 0 HA GLN A 21 -14.771 -2.860 -2.198 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -12.070 -3.931 -1.537 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -13.370 -5.107 -1.535 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -13.976 -4.014 -3.866 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -12.317 -3.452 -3.817 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -14.271 -6.435 -3.339 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -13.095 -7.529 -4.075 1.00 0.00 H new ATOM 351 N ALA A 22 -14.018 -4.171 0.734 1.00 0.00 N ATOM 352 CA ALA A 22 -14.590 -4.698 1.966 1.00 0.00 C ATOM 353 C ALA A 22 -15.129 -3.576 2.846 1.00 0.00 C ATOM 354 O ALA A 22 -14.497 -3.185 3.827 1.00 0.00 O ATOM 355 CB ALA A 22 -13.551 -5.512 2.723 1.00 0.00 C ATOM 0 H ALA A 22 -13.011 -4.306 0.646 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.424 -5.348 1.701 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -13.991 -5.900 3.642 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.216 -6.343 2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.700 -4.877 2.969 1.00 0.00 H new ATOM 361 N SER A 23 -16.300 -3.061 2.487 1.00 0.00 N ATOM 362 CA SER A 23 -16.925 -1.982 3.244 1.00 0.00 C ATOM 363 C SER A 23 -17.689 -2.531 4.445 1.00 0.00 C ATOM 364 O SER A 23 -18.400 -3.544 4.280 1.00 0.00 O ATOM 365 CB SER A 23 -17.870 -1.182 2.345 1.00 0.00 C ATOM 366 OG SER A 23 -18.636 -0.260 3.101 1.00 0.00 O ATOM 367 OXT SER A 23 -17.570 -1.942 5.540 1.00 0.00 O ATOM 0 H SER A 23 -16.835 -3.373 1.677 1.00 0.00 H new ATOM 0 HA SER A 23 -16.137 -1.323 3.609 1.00 0.00 H new ATOM 0 HB2 SER A 23 -17.293 -0.647 1.590 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.535 -1.863 1.814 1.00 0.00 H new ATOM 0 HG SER A 23 -19.230 0.239 2.503 1.00 0.00 H new TER 373 SER A 23