USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 171 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+ -163:sc= 0.994 (180deg=0.755) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -98:sc= 0.26 USER MOD Single : A 6 LYS NZ :NH3+ 157:sc= -0.0292 (180deg=-0.315) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.229 8.501 -0.510 1.00 0.00 N ATOM 2 CA GLU A 1 -3.740 9.766 -0.011 1.00 0.00 C ATOM 3 C GLU A 1 -5.178 9.600 0.484 1.00 0.00 C ATOM 4 O GLU A 1 -6.102 9.464 -0.317 1.00 0.00 O ATOM 5 CB GLU A 1 -3.651 10.854 -1.084 1.00 0.00 C ATOM 6 CG GLU A 1 -2.607 11.909 -0.710 1.00 0.00 C ATOM 7 CD GLU A 1 -1.290 11.661 -1.448 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.860 12.504 -2.249 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.707 10.546 -1.165 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.192 8.546 -0.572 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.505 7.735 0.138 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.624 8.315 -1.454 1.00 0.00 H new ATOM 0 HA GLU A 1 -3.122 10.079 0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.392 10.404 -2.042 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.625 11.328 -1.208 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.984 12.902 -0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.434 11.890 0.366 1.00 0.00 H new ATOM 17 N MET A 2 -5.323 9.615 1.801 1.00 0.00 N ATOM 18 CA MET A 2 -6.632 9.468 2.412 1.00 0.00 C ATOM 19 C MET A 2 -7.226 8.090 2.111 1.00 0.00 C ATOM 20 O MET A 2 -7.032 7.147 2.874 1.00 0.00 O ATOM 21 CB MET A 2 -7.568 10.555 1.881 1.00 0.00 C ATOM 22 CG MET A 2 -7.663 11.725 2.863 1.00 0.00 C ATOM 23 SD MET A 2 -6.195 12.734 2.753 1.00 0.00 S ATOM 24 CE MET A 2 -6.834 14.111 1.814 1.00 0.00 C ATOM 0 H MET A 2 -4.554 9.727 2.462 1.00 0.00 H new ATOM 0 HA MET A 2 -6.522 9.567 3.492 1.00 0.00 H new ATOM 0 HB2 MET A 2 -7.206 10.913 0.917 1.00 0.00 H new ATOM 0 HB3 MET A 2 -8.560 10.135 1.713 1.00 0.00 H new ATOM 0 HG2 MET A 2 -8.545 12.326 2.641 1.00 0.00 H new ATOM 0 HG3 MET A 2 -7.781 11.349 3.879 1.00 0.00 H new ATOM 0 HE1 MET A 2 -6.041 14.841 1.654 1.00 0.00 H new ATOM 0 HE2 MET A 2 -7.200 13.756 0.851 1.00 0.00 H new ATOM 0 HE3 MET A 2 -7.652 14.578 2.363 1.00 0.00 H new ATOM 34 N ARG A 3 -7.937 8.019 0.995 1.00 0.00 N ATOM 35 CA ARG A 3 -8.561 6.773 0.584 1.00 0.00 C ATOM 36 C ARG A 3 -7.527 5.645 0.558 1.00 0.00 C ATOM 37 O ARG A 3 -7.725 4.603 1.181 1.00 0.00 O ATOM 38 CB ARG A 3 -9.194 6.906 -0.803 1.00 0.00 C ATOM 39 CG ARG A 3 -10.341 5.910 -0.979 1.00 0.00 C ATOM 40 CD ARG A 3 -10.871 5.932 -2.415 1.00 0.00 C ATOM 41 NE ARG A 3 -10.194 4.891 -3.220 1.00 0.00 N ATOM 42 CZ ARG A 3 -10.576 4.529 -4.452 1.00 0.00 C ATOM 43 NH1 ARG A 3 -11.631 5.119 -5.028 1.00 0.00 N ATOM 44 NH2 ARG A 3 -9.901 3.574 -5.109 1.00 0.00 N ATOM 0 H ARG A 3 -8.095 8.804 0.363 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.342 6.539 1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.565 7.922 -0.942 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.438 6.735 -1.570 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.997 4.906 -0.730 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.147 6.152 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.948 5.762 -2.417 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.703 6.913 -2.859 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.387 4.420 -2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.145 5.845 -4.529 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.921 4.842 -5.966 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.098 3.124 -4.671 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.191 3.298 -6.047 1.00 0.00 H new ATOM 58 N LEU A 4 -6.446 5.892 -0.167 1.00 0.00 N ATOM 59 CA LEU A 4 -5.381 4.911 -0.282 1.00 0.00 C ATOM 60 C LEU A 4 -4.262 5.261 0.702 1.00 0.00 C ATOM 61 O LEU A 4 -3.535 6.232 0.499 1.00 0.00 O ATOM 62 CB LEU A 4 -4.910 4.797 -1.732 1.00 0.00 C ATOM 63 CG LEU A 4 -5.100 3.431 -2.394 1.00 0.00 C ATOM 64 CD1 LEU A 4 -4.629 2.304 -1.471 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.549 3.235 -2.843 1.00 0.00 C ATOM 0 H LEU A 4 -6.285 6.758 -0.681 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.746 3.920 -0.012 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.440 5.543 -2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.851 5.053 -1.770 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.478 3.396 -3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.775 1.344 -1.966 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.571 2.438 -1.244 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.205 2.327 -0.546 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.656 2.256 -3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.210 3.299 -1.978 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.816 4.011 -3.561 1.00 0.00 H new ATOM 77 N SER A 5 -4.160 4.453 1.746 1.00 0.00 N ATOM 78 CA SER A 5 -3.143 4.666 2.761 1.00 0.00 C ATOM 79 C SER A 5 -2.910 3.374 3.547 1.00 0.00 C ATOM 80 O SER A 5 -1.769 2.943 3.715 1.00 0.00 O ATOM 81 CB SER A 5 -3.540 5.799 3.710 1.00 0.00 C ATOM 82 OG SER A 5 -4.806 5.566 4.321 1.00 0.00 O ATOM 0 H SER A 5 -4.765 3.649 1.911 1.00 0.00 H new ATOM 0 HA SER A 5 -2.217 4.953 2.262 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.779 5.908 4.483 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.571 6.739 3.159 1.00 0.00 H new ATOM 0 HG SER A 5 -5.499 6.064 3.839 1.00 0.00 H new ATOM 88 N LYS A 6 -4.007 2.792 4.007 1.00 0.00 N ATOM 89 CA LYS A 6 -3.936 1.558 4.771 1.00 0.00 C ATOM 90 C LYS A 6 -3.697 0.386 3.817 1.00 0.00 C ATOM 91 O LYS A 6 -2.860 -0.475 4.084 1.00 0.00 O ATOM 92 CB LYS A 6 -5.182 1.396 5.645 1.00 0.00 C ATOM 93 CG LYS A 6 -4.886 0.520 6.864 1.00 0.00 C ATOM 94 CD LYS A 6 -4.385 -0.861 6.438 1.00 0.00 C ATOM 95 CE LYS A 6 -4.721 -1.916 7.494 1.00 0.00 C ATOM 96 NZ LYS A 6 -6.175 -2.190 7.511 1.00 0.00 N ATOM 0 H LYS A 6 -4.951 3.152 3.865 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.093 1.585 5.461 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.531 2.375 5.972 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.986 0.951 5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.138 1.005 7.491 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.788 0.414 7.467 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.837 -1.138 5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.307 -0.828 6.282 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.174 -2.835 7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.399 -1.571 8.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.346 -3.133 7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.657 -1.472 8.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.546 -2.158 6.540 1.00 0.00 H new ATOM 110 N PHE A 7 -4.447 0.391 2.725 1.00 0.00 N ATOM 111 CA PHE A 7 -4.327 -0.661 1.730 1.00 0.00 C ATOM 112 C PHE A 7 -3.085 -0.456 0.862 1.00 0.00 C ATOM 113 O PHE A 7 -2.577 -1.402 0.264 1.00 0.00 O ATOM 114 CB PHE A 7 -5.573 -0.584 0.845 1.00 0.00 C ATOM 115 CG PHE A 7 -5.473 -1.404 -0.443 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.633 -1.012 -1.436 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.225 -2.528 -0.592 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.541 -1.774 -2.631 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.133 -3.289 -1.786 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.293 -2.897 -2.782 1.00 0.00 C ATOM 0 H PHE A 7 -5.140 1.107 2.507 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.237 -1.630 2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.434 -0.929 1.417 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.759 0.458 0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.035 -0.121 -1.317 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.892 -2.841 0.198 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.873 -1.461 -3.420 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.731 -4.181 -1.904 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.224 -3.477 -3.691 1.00 0.00 H new ATOM 130 N PHE A 8 -2.631 0.789 0.820 1.00 0.00 N ATOM 131 CA PHE A 8 -1.457 1.131 0.034 1.00 0.00 C ATOM 132 C PHE A 8 -0.186 0.569 0.674 1.00 0.00 C ATOM 133 O PHE A 8 0.628 -0.058 -0.002 1.00 0.00 O ATOM 134 CB PHE A 8 -1.368 2.658 0.005 1.00 0.00 C ATOM 135 CG PHE A 8 -0.389 3.205 -1.035 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.745 3.249 -2.347 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.838 3.648 -0.648 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.164 3.756 -3.313 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.747 4.155 -1.614 1.00 0.00 C ATOM 140 CZ PHE A 8 1.391 4.199 -2.926 1.00 0.00 C ATOM 0 H PHE A 8 -3.055 1.572 1.317 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.544 0.710 -0.968 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.359 3.066 -0.194 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.070 3.013 0.992 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.719 2.898 -2.654 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.121 3.614 0.394 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.119 3.790 -4.355 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.721 4.506 -1.307 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.082 4.585 -3.660 1.00 0.00 H new ATOM 150 N ARG A 9 -0.056 0.815 1.969 1.00 0.00 N ATOM 151 CA ARG A 9 1.102 0.342 2.708 1.00 0.00 C ATOM 152 C ARG A 9 0.956 -1.148 3.028 1.00 0.00 C ATOM 153 O ARG A 9 1.943 -1.825 3.310 1.00 0.00 O ATOM 154 CB ARG A 9 1.280 1.121 4.012 1.00 0.00 C ATOM 155 CG ARG A 9 2.524 2.010 3.954 1.00 0.00 C ATOM 156 CD ARG A 9 2.431 3.009 2.799 1.00 0.00 C ATOM 157 NE ARG A 9 2.112 4.357 3.320 1.00 0.00 N ATOM 158 CZ ARG A 9 2.957 5.102 4.045 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.179 4.635 4.339 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.583 6.314 4.476 1.00 0.00 N ATOM 0 H ARG A 9 -0.734 1.336 2.526 1.00 0.00 H new ATOM 0 HA ARG A 9 1.980 0.499 2.082 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.398 1.735 4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.364 0.425 4.847 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.636 2.547 4.896 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.413 1.391 3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.374 3.035 2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.663 2.692 2.094 1.00 0.00 H new ATOM 0 HE ARG A 9 1.191 4.743 3.114 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.465 3.713 4.011 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.823 5.202 4.891 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.654 6.671 4.252 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.227 6.880 5.028 1.00 0.00 H new ATOM 174 N ASP A 10 -0.284 -1.613 2.973 1.00 0.00 N ATOM 175 CA ASP A 10 -0.573 -3.009 3.253 1.00 0.00 C ATOM 176 C ASP A 10 0.072 -3.885 2.176 1.00 0.00 C ATOM 177 O ASP A 10 0.212 -5.094 2.355 1.00 0.00 O ATOM 178 CB ASP A 10 -2.079 -3.274 3.238 1.00 0.00 C ATOM 179 CG ASP A 10 -2.787 -3.050 4.576 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.125 -2.504 5.485 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.975 -3.430 4.660 1.00 0.00 O ATOM 0 H ASP A 10 -1.100 -1.047 2.739 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.176 -3.244 4.241 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.539 -2.630 2.488 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.249 -4.303 2.922 1.00 0.00 H new ATOM 186 N PHE A 11 0.447 -3.240 1.081 1.00 0.00 N ATOM 187 CA PHE A 11 1.074 -3.945 -0.024 1.00 0.00 C ATOM 188 C PHE A 11 2.390 -3.276 -0.426 1.00 0.00 C ATOM 189 O PHE A 11 3.388 -3.955 -0.661 1.00 0.00 O ATOM 190 CB PHE A 11 0.102 -3.880 -1.204 1.00 0.00 C ATOM 191 CG PHE A 11 0.756 -4.127 -2.565 1.00 0.00 C ATOM 192 CD1 PHE A 11 0.899 -5.397 -3.030 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.196 -3.076 -3.308 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.507 -5.626 -4.292 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.803 -3.307 -4.571 1.00 0.00 C ATOM 196 CZ PHE A 11 1.947 -4.577 -5.037 1.00 0.00 C ATOM 0 H PHE A 11 0.329 -2.237 0.935 1.00 0.00 H new ATOM 0 HA PHE A 11 1.294 -4.972 0.267 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.687 -4.617 -1.053 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.375 -2.900 -1.214 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.550 -6.231 -2.439 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.084 -2.068 -2.938 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.620 -6.635 -4.661 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.151 -2.473 -5.163 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.410 -4.752 -5.997 1.00 0.00 H new ATOM 206 N ILE A 12 2.348 -1.954 -0.493 1.00 0.00 N ATOM 207 CA ILE A 12 3.526 -1.186 -0.862 1.00 0.00 C ATOM 208 C ILE A 12 4.720 -1.661 -0.032 1.00 0.00 C ATOM 209 O ILE A 12 5.832 -1.770 -0.544 1.00 0.00 O ATOM 210 CB ILE A 12 3.248 0.313 -0.738 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.300 0.789 -1.841 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.552 1.114 -0.719 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.078 1.187 -3.098 1.00 0.00 C ATOM 0 H ILE A 12 1.518 -1.395 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 12 3.778 -1.355 -1.909 1.00 0.00 H new ATOM 0 HB ILE A 12 2.748 0.489 0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.591 -0.003 -2.083 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.719 1.639 -1.484 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.325 2.176 -0.630 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.159 0.800 0.130 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.102 0.936 -1.643 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.381 1.521 -3.867 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.769 1.995 -2.858 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.639 0.328 -3.466 1.00 0.00 H new ATOM 225 N LEU A 13 4.448 -1.929 1.236 1.00 0.00 N ATOM 226 CA LEU A 13 5.487 -2.390 2.143 1.00 0.00 C ATOM 227 C LEU A 13 6.257 -3.538 1.488 1.00 0.00 C ATOM 228 O LEU A 13 7.436 -3.742 1.772 1.00 0.00 O ATOM 229 CB LEU A 13 4.889 -2.749 3.504 1.00 0.00 C ATOM 230 CG LEU A 13 4.332 -4.167 3.640 1.00 0.00 C ATOM 231 CD1 LEU A 13 4.010 -4.494 5.100 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.120 -4.370 2.727 1.00 0.00 C ATOM 0 H LEU A 13 3.524 -1.836 1.658 1.00 0.00 H new ATOM 0 HA LEU A 13 6.205 -1.593 2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.657 -2.607 4.265 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.088 -2.043 3.724 1.00 0.00 H new ATOM 0 HG LEU A 13 5.102 -4.868 3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.616 -5.508 5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.918 -4.417 5.699 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.267 -3.790 5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.743 -5.386 2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.338 -3.660 2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.414 -4.208 1.690 1.00 0.00 H new ATOM 244 N GLN A 14 5.559 -4.259 0.622 1.00 0.00 N ATOM 245 CA GLN A 14 6.162 -5.381 -0.077 1.00 0.00 C ATOM 246 C GLN A 14 6.844 -4.903 -1.360 1.00 0.00 C ATOM 247 O GLN A 14 6.386 -3.953 -1.994 1.00 0.00 O ATOM 248 CB GLN A 14 5.123 -6.463 -0.377 1.00 0.00 C ATOM 249 CG GLN A 14 5.149 -7.559 0.689 1.00 0.00 C ATOM 250 CD GLN A 14 4.157 -8.675 0.353 1.00 0.00 C ATOM 251 OE1 GLN A 14 4.524 -9.762 -0.062 1.00 0.00 O ATOM 252 NE2 GLN A 14 2.885 -8.346 0.553 1.00 0.00 N ATOM 0 H GLN A 14 4.581 -4.087 0.389 1.00 0.00 H new ATOM 0 HA GLN A 14 6.920 -5.822 0.570 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.130 -6.016 -0.420 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.319 -6.899 -1.357 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.155 -7.973 0.766 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.905 -7.131 1.661 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.647 -7.418 0.903 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.147 -9.022 0.357 1.00 0.00 H new ATOM 261 N ARG A 15 7.926 -5.584 -1.707 1.00 0.00 N ATOM 262 CA ARG A 15 8.675 -5.241 -2.904 1.00 0.00 C ATOM 263 C ARG A 15 7.746 -5.203 -4.118 1.00 0.00 C ATOM 264 O ARG A 15 7.893 -4.348 -4.990 1.00 0.00 O ATOM 265 CB ARG A 15 9.796 -6.249 -3.160 1.00 0.00 C ATOM 266 CG ARG A 15 11.041 -5.906 -2.339 1.00 0.00 C ATOM 267 CD ARG A 15 10.790 -6.122 -0.846 1.00 0.00 C ATOM 268 NE ARG A 15 10.515 -7.553 -0.581 1.00 0.00 N ATOM 269 CZ ARG A 15 10.600 -8.122 0.629 1.00 0.00 C ATOM 270 NH1 ARG A 15 10.952 -7.387 1.693 1.00 0.00 N ATOM 271 NH2 ARG A 15 10.333 -9.427 0.776 1.00 0.00 N ATOM 0 H ARG A 15 8.302 -6.372 -1.180 1.00 0.00 H new ATOM 0 HA ARG A 15 9.116 -4.256 -2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.453 -7.252 -2.905 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.047 -6.258 -4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.877 -6.525 -2.664 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.324 -4.869 -2.517 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.658 -5.798 -0.272 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.946 -5.514 -0.519 1.00 0.00 H new ATOM 0 HE ARG A 15 10.244 -8.142 -1.369 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.155 -6.394 1.582 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.016 -7.821 2.614 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.065 -9.987 -0.033 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.398 -9.860 1.697 1.00 0.00 H new ATOM 285 N LYS A 16 6.809 -6.139 -4.137 1.00 0.00 N ATOM 286 CA LYS A 16 5.856 -6.223 -5.230 1.00 0.00 C ATOM 287 C LYS A 16 5.416 -4.813 -5.628 1.00 0.00 C ATOM 288 O LYS A 16 4.994 -4.029 -4.779 1.00 0.00 O ATOM 289 CB LYS A 16 4.695 -7.147 -4.858 1.00 0.00 C ATOM 290 CG LYS A 16 5.205 -8.521 -4.417 1.00 0.00 C ATOM 291 CD LYS A 16 6.279 -9.039 -5.376 1.00 0.00 C ATOM 292 CE LYS A 16 7.678 -8.646 -4.898 1.00 0.00 C ATOM 293 NZ LYS A 16 8.657 -9.703 -5.235 1.00 0.00 N ATOM 0 H LYS A 16 6.689 -6.846 -3.412 1.00 0.00 H new ATOM 0 HA LYS A 16 6.322 -6.671 -6.108 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.111 -6.697 -4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.028 -7.260 -5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.614 -8.455 -3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.375 -9.226 -4.379 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.209 -10.124 -5.454 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.105 -8.636 -6.374 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.976 -7.705 -5.361 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.668 -8.482 -3.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.601 -9.420 -4.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.380 -10.593 -4.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.679 -9.840 -6.266 1.00 0.00 H new ATOM 307 N LYS A 17 5.532 -4.533 -6.917 1.00 0.00 N ATOM 308 CA LYS A 17 5.152 -3.231 -7.438 1.00 0.00 C ATOM 309 C LYS A 17 3.735 -2.893 -6.970 1.00 0.00 C ATOM 310 O LYS A 17 3.057 -2.066 -7.578 1.00 0.00 O ATOM 311 CB LYS A 17 5.324 -3.189 -8.957 1.00 0.00 C ATOM 312 CG LYS A 17 6.276 -2.066 -9.371 1.00 0.00 C ATOM 313 CD LYS A 17 7.727 -2.428 -9.044 1.00 0.00 C ATOM 314 CE LYS A 17 8.275 -1.539 -7.927 1.00 0.00 C ATOM 315 NZ LYS A 17 9.329 -0.641 -8.449 1.00 0.00 N ATOM 0 H LYS A 17 5.884 -5.186 -7.617 1.00 0.00 H new ATOM 0 HA LYS A 17 5.812 -2.457 -7.045 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.710 -4.146 -9.309 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.354 -3.042 -9.432 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.177 -1.876 -10.440 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.003 -1.145 -8.857 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.786 -3.474 -8.743 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.343 -2.318 -9.936 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.467 -0.948 -7.495 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.680 -2.158 -7.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.690 -0.044 -7.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.107 -1.210 -8.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.932 -0.037 -9.197 1.00 0.00 H new TER 329 LYS A 17