USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 153:sc= -0.071 (180deg=-0.563) USER MOD Single : A 14 GLN : amide:sc= -1.34 K(o=-1.3,f=-4.5!) 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 -9.551 12.917 5.759 1.00 0.00 N ATOM 2 CA GLU A 1 -9.881 12.394 4.445 1.00 0.00 C ATOM 3 C GLU A 1 -8.741 11.517 3.922 1.00 0.00 C ATOM 4 O GLU A 1 -7.575 11.906 3.985 1.00 0.00 O ATOM 5 CB GLU A 1 -10.195 13.526 3.466 1.00 0.00 C ATOM 6 CG GLU A 1 -11.307 13.120 2.496 1.00 0.00 C ATOM 7 CD GLU A 1 -12.073 14.347 1.997 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.519 15.160 1.244 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.289 14.438 2.419 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.333 13.511 6.103 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.400 12.128 6.419 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.684 13.488 5.698 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.776 11.778 4.535 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.496 14.416 4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.297 13.787 2.906 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.878 12.585 1.649 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.994 12.434 2.991 1.00 0.00 H new ATOM 17 N MET A 2 -9.116 10.350 3.420 1.00 0.00 N ATOM 18 CA MET A 2 -8.140 9.416 2.887 1.00 0.00 C ATOM 19 C MET A 2 -8.796 8.432 1.915 1.00 0.00 C ATOM 20 O MET A 2 -10.011 8.247 1.941 1.00 0.00 O ATOM 21 CB MET A 2 -7.492 8.642 4.036 1.00 0.00 C ATOM 22 CG MET A 2 -8.526 7.791 4.776 1.00 0.00 C ATOM 23 SD MET A 2 -7.920 6.123 4.969 1.00 0.00 S ATOM 24 CE MET A 2 -8.972 5.274 3.805 1.00 0.00 C ATOM 0 H MET A 2 -10.083 10.030 3.371 1.00 0.00 H new ATOM 0 HA MET A 2 -7.382 9.982 2.346 1.00 0.00 H new ATOM 0 HB2 MET A 2 -6.700 8.002 3.647 1.00 0.00 H new ATOM 0 HB3 MET A 2 -7.025 9.340 4.731 1.00 0.00 H new ATOM 0 HG2 MET A 2 -8.735 8.226 5.753 1.00 0.00 H new ATOM 0 HG3 MET A 2 -9.465 7.784 4.223 1.00 0.00 H new ATOM 0 HE1 MET A 2 -8.725 4.212 3.799 1.00 0.00 H new ATOM 0 HE2 MET A 2 -10.015 5.403 4.096 1.00 0.00 H new ATOM 0 HE3 MET A 2 -8.820 5.688 2.808 1.00 0.00 H new ATOM 34 N ARG A 3 -7.962 7.827 1.082 1.00 0.00 N ATOM 35 CA ARG A 3 -8.445 6.867 0.105 1.00 0.00 C ATOM 36 C ARG A 3 -7.552 5.625 0.093 1.00 0.00 C ATOM 37 O ARG A 3 -8.026 4.513 0.321 1.00 0.00 O ATOM 38 CB ARG A 3 -8.477 7.477 -1.297 1.00 0.00 C ATOM 39 CG ARG A 3 -9.468 8.640 -1.367 1.00 0.00 C ATOM 40 CD ARG A 3 -9.729 9.052 -2.818 1.00 0.00 C ATOM 41 NE ARG A 3 -9.650 10.524 -2.947 1.00 0.00 N ATOM 42 CZ ARG A 3 -10.677 11.355 -2.717 1.00 0.00 C ATOM 43 NH1 ARG A 3 -11.866 10.863 -2.343 1.00 0.00 N ATOM 44 NH2 ARG A 3 -10.514 12.677 -2.859 1.00 0.00 N ATOM 0 H ARG A 3 -6.954 7.983 1.064 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.459 6.586 0.390 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.481 7.827 -1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.755 6.713 -2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.406 8.352 -0.893 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.076 9.490 -0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.998 8.581 -3.476 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.713 8.703 -3.133 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.759 10.932 -3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.990 9.857 -2.233 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.647 11.495 -2.168 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.609 13.052 -3.142 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.295 13.309 -2.684 1.00 0.00 H new ATOM 58 N LEU A 4 -6.275 5.856 -0.174 1.00 0.00 N ATOM 59 CA LEU A 4 -5.311 4.771 -0.218 1.00 0.00 C ATOM 60 C LEU A 4 -4.157 5.079 0.737 1.00 0.00 C ATOM 61 O LEU A 4 -3.309 5.921 0.441 1.00 0.00 O ATOM 62 CB LEU A 4 -4.864 4.509 -1.658 1.00 0.00 C ATOM 63 CG LEU A 4 -5.391 3.223 -2.301 1.00 0.00 C ATOM 64 CD1 LEU A 4 -5.290 2.044 -1.331 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.816 3.417 -2.823 1.00 0.00 C ATOM 0 H LEU A 4 -5.886 6.780 -0.362 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.768 3.842 0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.175 5.353 -2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.775 4.483 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.763 2.987 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.671 1.143 -1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.248 1.892 -1.050 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.879 2.255 -0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.167 2.489 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.472 3.689 -1.996 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.825 4.211 -3.570 1.00 0.00 H new ATOM 77 N SER A 5 -4.160 4.382 1.864 1.00 0.00 N ATOM 78 CA SER A 5 -3.124 4.573 2.864 1.00 0.00 C ATOM 79 C SER A 5 -2.900 3.272 3.639 1.00 0.00 C ATOM 80 O SER A 5 -1.777 2.777 3.716 1.00 0.00 O ATOM 81 CB SER A 5 -3.486 5.707 3.825 1.00 0.00 C ATOM 82 OG SER A 5 -2.806 5.589 5.071 1.00 0.00 O ATOM 0 H SER A 5 -4.864 3.684 2.106 1.00 0.00 H new ATOM 0 HA SER A 5 -2.202 4.849 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.238 6.664 3.366 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.562 5.706 3.998 1.00 0.00 H new ATOM 0 HG SER A 5 -3.063 6.332 5.656 1.00 0.00 H new ATOM 88 N LYS A 6 -3.988 2.756 4.193 1.00 0.00 N ATOM 89 CA LYS A 6 -3.924 1.524 4.959 1.00 0.00 C ATOM 90 C LYS A 6 -3.687 0.348 4.008 1.00 0.00 C ATOM 91 O LYS A 6 -2.855 -0.516 4.279 1.00 0.00 O ATOM 92 CB LYS A 6 -5.173 1.367 5.829 1.00 0.00 C ATOM 93 CG LYS A 6 -4.912 0.418 7.000 1.00 0.00 C ATOM 94 CD LYS A 6 -4.398 -0.935 6.504 1.00 0.00 C ATOM 95 CE LYS A 6 -4.785 -2.055 7.471 1.00 0.00 C ATOM 96 NZ LYS A 6 -6.250 -2.266 7.460 1.00 0.00 N ATOM 0 H LYS A 6 -4.918 3.169 4.126 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.082 1.551 5.651 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.481 2.341 6.208 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.996 0.986 5.224 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.183 0.862 7.677 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.831 0.276 7.569 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.808 -1.144 5.516 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.314 -0.900 6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.277 -2.977 7.190 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.455 -1.803 8.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.461 -3.250 7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.699 -1.622 8.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.621 -2.074 6.508 1.00 0.00 H new ATOM 110 N PHE A 7 -4.432 0.356 2.913 1.00 0.00 N ATOM 111 CA PHE A 7 -4.313 -0.698 1.919 1.00 0.00 C ATOM 112 C PHE A 7 -3.114 -0.454 1.001 1.00 0.00 C ATOM 113 O PHE A 7 -2.477 -1.400 0.542 1.00 0.00 O ATOM 114 CB PHE A 7 -5.595 -0.672 1.085 1.00 0.00 C ATOM 115 CG PHE A 7 -5.552 -1.578 -0.148 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.753 -1.258 -1.200 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.315 -2.704 -0.192 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.713 -2.098 -2.345 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.275 -3.544 -1.336 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.476 -3.223 -2.387 1.00 0.00 C ATOM 0 H PHE A 7 -5.120 1.075 2.692 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.168 -1.660 2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.433 -0.972 1.715 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.788 0.352 0.765 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.148 -0.364 -1.165 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.951 -2.959 0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.078 -1.844 -3.181 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.880 -4.438 -1.371 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.447 -3.862 -3.257 1.00 0.00 H new ATOM 130 N PHE A 8 -2.844 0.821 0.761 1.00 0.00 N ATOM 131 CA PHE A 8 -1.733 1.202 -0.094 1.00 0.00 C ATOM 132 C PHE A 8 -0.409 0.668 0.456 1.00 0.00 C ATOM 133 O PHE A 8 0.378 0.073 -0.279 1.00 0.00 O ATOM 134 CB PHE A 8 -1.685 2.731 -0.110 1.00 0.00 C ATOM 135 CG PHE A 8 -0.646 3.312 -1.072 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.980 3.554 -2.367 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.612 3.583 -0.632 1.00 0.00 C ATOM 138 CE1 PHE A 8 -0.014 4.092 -3.260 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.577 4.121 -1.523 1.00 0.00 C ATOM 140 CZ PHE A 8 1.242 4.364 -2.819 1.00 0.00 C ATOM 0 H PHE A 8 -3.376 1.603 1.144 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.874 0.789 -1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.669 3.112 -0.381 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.472 3.088 0.898 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.978 3.338 -2.717 1.00 0.00 H new ATOM 0 HD2 PHE A 8 0.877 3.389 0.397 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.278 4.285 -4.289 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.576 4.337 -1.173 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.975 4.774 -3.498 1.00 0.00 H new ATOM 150 N ARG A 9 -0.204 0.899 1.744 1.00 0.00 N ATOM 151 CA ARG A 9 1.011 0.449 2.401 1.00 0.00 C ATOM 152 C ARG A 9 0.912 -1.040 2.738 1.00 0.00 C ATOM 153 O ARG A 9 1.929 -1.707 2.928 1.00 0.00 O ATOM 154 CB ARG A 9 1.268 1.240 3.686 1.00 0.00 C ATOM 155 CG ARG A 9 1.990 2.555 3.386 1.00 0.00 C ATOM 156 CD ARG A 9 1.364 3.713 4.164 1.00 0.00 C ATOM 157 NE ARG A 9 0.534 4.540 3.260 1.00 0.00 N ATOM 158 CZ ARG A 9 1.023 5.479 2.439 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.340 5.717 2.403 1.00 0.00 N ATOM 160 NH2 ARG A 9 0.193 6.180 1.654 1.00 0.00 N ATOM 0 H ARG A 9 -0.859 1.392 2.351 1.00 0.00 H new ATOM 0 HA ARG A 9 1.841 0.615 1.714 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.321 1.447 4.185 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.866 0.641 4.372 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.044 2.463 3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.945 2.763 2.317 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.753 3.326 4.979 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.146 4.324 4.614 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.474 4.385 3.262 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.971 5.183 3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.712 6.432 1.778 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.810 5.998 1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.565 6.895 1.029 1.00 0.00 H new ATOM 174 N ASP A 10 -0.322 -1.518 2.801 1.00 0.00 N ATOM 175 CA ASP A 10 -0.568 -2.917 3.112 1.00 0.00 C ATOM 176 C ASP A 10 0.092 -3.794 2.046 1.00 0.00 C ATOM 177 O ASP A 10 0.269 -4.995 2.248 1.00 0.00 O ATOM 178 CB ASP A 10 -2.066 -3.226 3.117 1.00 0.00 C ATOM 179 CG ASP A 10 -2.421 -4.704 3.279 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.229 -5.213 4.405 1.00 0.00 O ATOM 181 OD2 ASP A 10 -2.876 -5.292 2.275 1.00 0.00 O ATOM 0 H ASP A 10 -1.162 -0.962 2.642 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.155 -3.121 4.100 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.535 -2.665 3.925 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.499 -2.864 2.185 1.00 0.00 H new ATOM 186 N PHE A 11 0.437 -3.161 0.934 1.00 0.00 N ATOM 187 CA PHE A 11 1.072 -3.870 -0.164 1.00 0.00 C ATOM 188 C PHE A 11 2.482 -3.334 -0.419 1.00 0.00 C ATOM 189 O PHE A 11 3.399 -4.101 -0.712 1.00 0.00 O ATOM 190 CB PHE A 11 0.215 -3.629 -1.407 1.00 0.00 C ATOM 191 CG PHE A 11 0.943 -3.897 -2.726 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.916 -3.046 -3.151 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.617 -4.984 -3.474 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.592 -3.294 -4.375 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.293 -5.233 -4.698 1.00 0.00 C ATOM 196 CZ PHE A 11 2.266 -4.382 -5.123 1.00 0.00 C ATOM 0 H PHE A 11 0.289 -2.165 0.770 1.00 0.00 H new ATOM 0 HA PHE A 11 1.153 -4.930 0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.668 -4.265 -1.356 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.135 -2.597 -1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.174 -2.182 -2.557 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.156 -5.659 -3.137 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.365 -2.619 -4.712 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.035 -6.098 -5.291 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.779 -4.571 -6.054 1.00 0.00 H new ATOM 206 N ILE A 12 2.612 -2.021 -0.298 1.00 0.00 N ATOM 207 CA ILE A 12 3.895 -1.373 -0.512 1.00 0.00 C ATOM 208 C ILE A 12 4.972 -2.104 0.291 1.00 0.00 C ATOM 209 O ILE A 12 6.043 -2.406 -0.231 1.00 0.00 O ATOM 210 CB ILE A 12 3.800 0.122 -0.195 1.00 0.00 C ATOM 211 CG1 ILE A 12 4.499 0.955 -1.272 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.343 0.421 1.203 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.500 1.858 -2.000 1.00 0.00 C ATOM 0 H ILE A 12 1.850 -1.388 -0.054 1.00 0.00 H new ATOM 0 HA ILE A 12 4.182 -1.436 -1.562 1.00 0.00 H new ATOM 0 HB ILE A 12 2.748 0.407 -0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.280 1.564 -0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.987 0.294 -1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.264 1.490 1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.764 -0.131 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.388 0.118 1.260 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.022 2.439 -2.760 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.734 1.245 -2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.032 2.534 -1.284 1.00 0.00 H new ATOM 225 N LEU A 13 4.649 -2.368 1.549 1.00 0.00 N ATOM 226 CA LEU A 13 5.576 -3.059 2.430 1.00 0.00 C ATOM 227 C LEU A 13 6.116 -4.302 1.721 1.00 0.00 C ATOM 228 O LEU A 13 7.245 -4.721 1.972 1.00 0.00 O ATOM 229 CB LEU A 13 4.911 -3.359 3.776 1.00 0.00 C ATOM 230 CG LEU A 13 4.035 -4.612 3.827 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.666 -4.964 5.269 1.00 0.00 C ATOM 232 CD2 LEU A 13 2.796 -4.450 2.942 1.00 0.00 C ATOM 0 H LEU A 13 3.759 -2.116 1.979 1.00 0.00 H new ATOM 0 HA LEU A 13 6.432 -2.424 2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.691 -3.455 4.531 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.300 -2.501 4.056 1.00 0.00 H new ATOM 0 HG LEU A 13 4.610 -5.448 3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.043 -5.858 5.277 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.574 -5.149 5.842 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.117 -4.136 5.717 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.190 -5.354 2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.210 -3.599 3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.105 -4.281 1.910 1.00 0.00 H new ATOM 244 N GLN A 14 5.286 -4.855 0.849 1.00 0.00 N ATOM 245 CA GLN A 14 5.667 -6.042 0.102 1.00 0.00 C ATOM 246 C GLN A 14 6.116 -7.150 1.058 1.00 0.00 C ATOM 247 O GLN A 14 6.287 -6.913 2.252 1.00 0.00 O ATOM 248 CB GLN A 14 6.762 -5.719 -0.917 1.00 0.00 C ATOM 249 CG GLN A 14 6.477 -6.394 -2.260 1.00 0.00 C ATOM 250 CD GLN A 14 7.531 -7.459 -2.575 1.00 0.00 C ATOM 251 OE1 GLN A 14 7.272 -8.650 -2.550 1.00 0.00 O ATOM 252 NE2 GLN A 14 8.729 -6.962 -2.869 1.00 0.00 N ATOM 0 H GLN A 14 4.351 -4.503 0.643 1.00 0.00 H new ATOM 0 HA GLN A 14 4.796 -6.397 -0.449 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.828 -4.640 -1.055 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.728 -6.052 -0.536 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.488 -6.852 -2.238 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.464 -5.645 -3.052 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.876 -5.953 -2.871 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.501 -7.590 -3.092 1.00 0.00 H new ATOM 261 N ARG A 15 6.294 -8.336 0.495 1.00 0.00 N ATOM 262 CA ARG A 15 6.719 -9.481 1.282 1.00 0.00 C ATOM 263 C ARG A 15 8.144 -9.271 1.796 1.00 0.00 C ATOM 264 O ARG A 15 8.385 -9.316 3.001 1.00 0.00 O ATOM 265 CB ARG A 15 6.666 -10.767 0.455 1.00 0.00 C ATOM 266 CG ARG A 15 5.375 -11.542 0.727 1.00 0.00 C ATOM 267 CD ARG A 15 5.593 -12.613 1.798 1.00 0.00 C ATOM 268 NE ARG A 15 5.391 -12.033 3.144 1.00 0.00 N ATOM 269 CZ ARG A 15 5.153 -12.756 4.245 1.00 0.00 C ATOM 270 NH1 ARG A 15 5.085 -14.092 4.168 1.00 0.00 N ATOM 271 NH2 ARG A 15 4.982 -12.144 5.426 1.00 0.00 N ATOM 0 H ARG A 15 6.152 -8.529 -0.496 1.00 0.00 H new ATOM 0 HA ARG A 15 6.035 -9.577 2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.732 -10.524 -0.606 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.527 -11.392 0.693 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.594 -10.853 1.050 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.026 -12.009 -0.194 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.901 -13.441 1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.601 -13.021 1.716 1.00 0.00 H new ATOM 0 HE ARG A 15 5.436 -11.018 3.239 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.215 -14.558 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.904 -14.643 5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.033 -11.127 5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.801 -12.696 6.265 1.00 0.00 H new ATOM 285 N LYS A 16 9.051 -9.048 0.857 1.00 0.00 N ATOM 286 CA LYS A 16 10.446 -8.831 1.201 1.00 0.00 C ATOM 287 C LYS A 16 10.528 -7.955 2.453 1.00 0.00 C ATOM 288 O LYS A 16 10.127 -6.793 2.428 1.00 0.00 O ATOM 289 CB LYS A 16 11.212 -8.265 0.003 1.00 0.00 C ATOM 290 CG LYS A 16 11.983 -9.367 -0.725 1.00 0.00 C ATOM 291 CD LYS A 16 11.029 -10.419 -1.294 1.00 0.00 C ATOM 292 CE LYS A 16 10.337 -9.907 -2.558 1.00 0.00 C ATOM 293 NZ LYS A 16 10.348 -10.945 -3.613 1.00 0.00 N ATOM 0 H LYS A 16 8.847 -9.013 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 16 10.930 -9.777 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.515 -7.788 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.905 -7.494 0.341 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.573 -8.931 -1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.684 -9.840 -0.038 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.582 -11.331 -1.522 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.280 -10.679 -0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.310 -9.625 -2.328 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.841 -9.010 -2.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.874 -10.580 -4.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.331 -11.195 -3.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.847 -11.791 -3.273 1.00 0.00 H new ATOM 307 N LYS A 17 11.051 -8.546 3.517 1.00 0.00 N ATOM 308 CA LYS A 17 11.192 -7.835 4.775 1.00 0.00 C ATOM 309 C LYS A 17 12.148 -6.656 4.586 1.00 0.00 C ATOM 310 O LYS A 17 12.570 -6.031 5.559 1.00 0.00 O ATOM 311 CB LYS A 17 11.612 -8.796 5.890 1.00 0.00 C ATOM 312 CG LYS A 17 10.419 -9.613 6.389 1.00 0.00 C ATOM 313 CD LYS A 17 9.622 -8.836 7.439 1.00 0.00 C ATOM 314 CE LYS A 17 8.945 -9.788 8.428 1.00 0.00 C ATOM 315 NZ LYS A 17 8.467 -9.046 9.615 1.00 0.00 N ATOM 0 H LYS A 17 11.382 -9.510 3.533 1.00 0.00 H new ATOM 0 HA LYS A 17 10.233 -7.421 5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.389 -9.467 5.523 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.043 -8.232 6.718 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.771 -9.867 5.550 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.770 -10.552 6.816 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.285 -8.159 7.977 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.869 -8.221 6.947 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.107 -10.290 7.944 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.647 -10.563 8.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.010 -9.706 10.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.273 -8.587 10.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.781 -8.322 9.319 1.00 0.00 H new TER 329 LYS A 17