USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=4 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+ -178:sc= 0 (180deg=-0.0042) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.172 USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= -0.275 (180deg=-1.18!) USER MOD Single : A 14 GLN : amide:sc= -2.82 K(o=-2.8,f=-6.6!) USER MOD Single : A 16 LYS NZ :NH3+ -128:sc= -3.27 (180deg=-4.46!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.988 12.906 5.422 1.00 0.00 N ATOM 2 CA GLU A 1 -7.818 11.909 4.769 1.00 0.00 C ATOM 3 C GLU A 1 -7.158 11.432 3.474 1.00 0.00 C ATOM 4 O GLU A 1 -6.828 12.241 2.608 1.00 0.00 O ATOM 5 CB GLU A 1 -9.222 12.456 4.500 1.00 0.00 C ATOM 6 CG GLU A 1 -10.011 12.606 5.802 1.00 0.00 C ATOM 7 CD GLU A 1 -11.489 12.882 5.519 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.150 12.078 4.845 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.948 13.974 6.028 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.432 13.196 6.317 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.049 12.503 5.616 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.887 13.734 4.801 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.918 11.054 5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.150 13.422 4.001 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.754 11.787 3.824 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.914 11.698 6.397 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.592 13.420 6.393 1.00 0.00 H new ATOM 17 N MET A 2 -6.984 10.122 3.383 1.00 0.00 N ATOM 18 CA MET A 2 -6.368 9.528 2.209 1.00 0.00 C ATOM 19 C MET A 2 -7.099 8.249 1.795 1.00 0.00 C ATOM 20 O MET A 2 -7.301 7.353 2.613 1.00 0.00 O ATOM 21 CB MET A 2 -4.903 9.205 2.508 1.00 0.00 C ATOM 22 CG MET A 2 -3.988 10.346 2.059 1.00 0.00 C ATOM 23 SD MET A 2 -2.584 9.691 1.174 1.00 0.00 S ATOM 24 CE MET A 2 -3.199 9.787 -0.499 1.00 0.00 C ATOM 0 H MET A 2 -7.259 9.455 4.104 1.00 0.00 H new ATOM 0 HA MET A 2 -6.431 10.242 1.388 1.00 0.00 H new ATOM 0 HB2 MET A 2 -4.776 9.031 3.576 1.00 0.00 H new ATOM 0 HB3 MET A 2 -4.619 8.284 1.999 1.00 0.00 H new ATOM 0 HG2 MET A 2 -4.540 11.036 1.421 1.00 0.00 H new ATOM 0 HG3 MET A 2 -3.649 10.914 2.926 1.00 0.00 H new ATOM 0 HE1 MET A 2 -2.441 9.414 -1.187 1.00 0.00 H new ATOM 0 HE2 MET A 2 -4.101 9.182 -0.590 1.00 0.00 H new ATOM 0 HE3 MET A 2 -3.431 10.824 -0.742 1.00 0.00 H new ATOM 34 N ARG A 3 -7.475 8.205 0.525 1.00 0.00 N ATOM 35 CA ARG A 3 -8.178 7.051 -0.008 1.00 0.00 C ATOM 36 C ARG A 3 -7.309 5.796 0.115 1.00 0.00 C ATOM 37 O ARG A 3 -7.718 4.812 0.728 1.00 0.00 O ATOM 38 CB ARG A 3 -8.551 7.262 -1.476 1.00 0.00 C ATOM 39 CG ARG A 3 -9.526 8.432 -1.631 1.00 0.00 C ATOM 40 CD ARG A 3 -10.198 8.407 -3.005 1.00 0.00 C ATOM 41 NE ARG A 3 -11.516 7.739 -2.912 1.00 0.00 N ATOM 42 CZ ARG A 3 -12.647 8.357 -2.546 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.629 9.660 -2.237 1.00 0.00 N ATOM 44 NH2 ARG A 3 -13.796 7.670 -2.490 1.00 0.00 N ATOM 0 H ARG A 3 -7.306 8.950 -0.150 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.092 6.923 0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.651 7.454 -2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.001 6.353 -1.875 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.285 8.384 -0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.993 9.374 -1.500 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.322 9.424 -3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.564 7.881 -3.719 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.566 6.746 -3.141 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.754 10.182 -2.280 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.490 10.130 -1.958 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.809 6.678 -2.726 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.658 8.139 -2.211 1.00 0.00 H new ATOM 58 N LEU A 4 -6.128 5.874 -0.479 1.00 0.00 N ATOM 59 CA LEU A 4 -5.198 4.758 -0.443 1.00 0.00 C ATOM 60 C LEU A 4 -4.063 5.075 0.533 1.00 0.00 C ATOM 61 O LEU A 4 -3.194 5.893 0.237 1.00 0.00 O ATOM 62 CB LEU A 4 -4.717 4.417 -1.855 1.00 0.00 C ATOM 63 CG LEU A 4 -5.166 3.063 -2.408 1.00 0.00 C ATOM 64 CD1 LEU A 4 -5.069 1.974 -1.337 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.570 3.153 -3.007 1.00 0.00 C ATOM 0 H LEU A 4 -5.793 6.692 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.694 3.861 -0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.063 5.197 -2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.627 4.447 -1.863 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.489 2.783 -3.215 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.394 1.022 -1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.037 1.888 -0.998 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.707 2.236 -0.493 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.864 2.177 -3.393 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.275 3.466 -2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.573 3.880 -3.819 1.00 0.00 H new ATOM 77 N SER A 5 -4.109 4.410 1.679 1.00 0.00 N ATOM 78 CA SER A 5 -3.096 4.611 2.701 1.00 0.00 C ATOM 79 C SER A 5 -2.892 3.320 3.497 1.00 0.00 C ATOM 80 O SER A 5 -1.779 2.801 3.572 1.00 0.00 O ATOM 81 CB SER A 5 -3.478 5.758 3.639 1.00 0.00 C ATOM 82 OG SER A 5 -4.723 5.521 4.291 1.00 0.00 O ATOM 0 H SER A 5 -4.832 3.732 1.922 1.00 0.00 H new ATOM 0 HA SER A 5 -2.162 4.878 2.207 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.696 5.891 4.387 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.537 6.687 3.071 1.00 0.00 H new ATOM 0 HG SER A 5 -4.931 6.274 4.882 1.00 0.00 H new ATOM 88 N LYS A 6 -3.985 2.839 4.071 1.00 0.00 N ATOM 89 CA LYS A 6 -3.942 1.619 4.859 1.00 0.00 C ATOM 90 C LYS A 6 -3.669 0.430 3.935 1.00 0.00 C ATOM 91 O LYS A 6 -2.841 -0.426 4.245 1.00 0.00 O ATOM 92 CB LYS A 6 -5.217 1.471 5.691 1.00 0.00 C ATOM 93 CG LYS A 6 -4.987 0.548 6.888 1.00 0.00 C ATOM 94 CD LYS A 6 -4.430 -0.805 6.438 1.00 0.00 C ATOM 95 CE LYS A 6 -4.821 -1.913 7.420 1.00 0.00 C ATOM 96 NZ LYS A 6 -6.293 -2.022 7.519 1.00 0.00 N ATOM 0 H LYS A 6 -4.906 3.272 4.006 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.124 1.660 5.578 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.543 2.451 6.040 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.018 1.072 5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.293 1.017 7.586 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.925 0.399 7.423 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.807 -1.045 5.444 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.344 -0.748 6.362 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.401 -2.864 7.091 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.399 -1.702 8.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.555 -3.008 7.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.636 -1.410 8.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.724 -1.724 6.621 1.00 0.00 H new ATOM 110 N PHE A 7 -4.382 0.415 2.818 1.00 0.00 N ATOM 111 CA PHE A 7 -4.227 -0.656 1.847 1.00 0.00 C ATOM 112 C PHE A 7 -2.952 -0.468 1.022 1.00 0.00 C ATOM 113 O PHE A 7 -2.257 -1.435 0.716 1.00 0.00 O ATOM 114 CB PHE A 7 -5.438 -0.591 0.914 1.00 0.00 C ATOM 115 CG PHE A 7 -5.364 -1.558 -0.270 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.464 -1.343 -1.267 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.197 -2.631 -0.324 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.395 -2.241 -2.366 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.128 -3.528 -1.423 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.229 -3.314 -2.421 1.00 0.00 C ATOM 0 H PHE A 7 -5.068 1.126 2.564 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.158 -1.616 2.359 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.339 -0.805 1.489 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.537 0.426 0.534 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.802 -0.490 -1.223 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.911 -2.801 0.468 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.680 -2.072 -3.158 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.790 -4.380 -1.466 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.177 -3.996 -3.257 1.00 0.00 H new ATOM 130 N PHE A 8 -2.683 0.785 0.685 1.00 0.00 N ATOM 131 CA PHE A 8 -1.504 1.113 -0.098 1.00 0.00 C ATOM 132 C PHE A 8 -0.235 0.584 0.572 1.00 0.00 C ATOM 133 O PHE A 8 0.633 0.019 -0.090 1.00 0.00 O ATOM 134 CB PHE A 8 -1.428 2.639 -0.176 1.00 0.00 C ATOM 135 CG PHE A 8 -0.430 3.160 -1.211 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.757 3.164 -2.531 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.787 3.621 -0.812 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.169 3.649 -3.492 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.713 4.106 -1.772 1.00 0.00 C ATOM 140 CZ PHE A 8 1.384 4.109 -3.092 1.00 0.00 C ATOM 0 H PHE A 8 -3.262 1.585 0.940 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.576 0.659 -1.086 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.418 3.030 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.156 3.030 0.805 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.722 2.798 -2.849 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.048 3.618 0.236 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.092 3.652 -4.540 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.678 4.472 -1.455 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.089 4.477 -3.823 1.00 0.00 H new ATOM 150 N ARG A 9 -0.168 0.786 1.881 1.00 0.00 N ATOM 151 CA ARG A 9 0.980 0.336 2.649 1.00 0.00 C ATOM 152 C ARG A 9 0.853 -1.154 2.971 1.00 0.00 C ATOM 153 O ARG A 9 1.845 -1.812 3.284 1.00 0.00 O ATOM 154 CB ARG A 9 1.111 1.123 3.954 1.00 0.00 C ATOM 155 CG ARG A 9 2.421 1.915 3.988 1.00 0.00 C ATOM 156 CD ARG A 9 2.164 3.409 3.783 1.00 0.00 C ATOM 157 NE ARG A 9 2.808 3.866 2.532 1.00 0.00 N ATOM 158 CZ ARG A 9 4.128 4.048 2.389 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.952 3.811 3.419 1.00 0.00 N ATOM 160 NH2 ARG A 9 4.624 4.465 1.217 1.00 0.00 N ATOM 0 H ARG A 9 -0.890 1.255 2.428 1.00 0.00 H new ATOM 0 HA ARG A 9 1.871 0.505 2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.267 1.805 4.058 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.074 0.438 4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.921 1.756 4.943 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.092 1.548 3.212 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.092 3.599 3.740 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.554 3.973 4.630 1.00 0.00 H new ATOM 0 HE ARG A 9 2.210 4.054 1.728 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.574 3.492 4.311 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.957 3.949 3.311 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.997 4.644 0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.629 4.603 1.109 1.00 0.00 H new ATOM 174 N ASP A 10 -0.375 -1.643 2.883 1.00 0.00 N ATOM 175 CA ASP A 10 -0.645 -3.044 3.160 1.00 0.00 C ATOM 176 C ASP A 10 0.054 -3.911 2.112 1.00 0.00 C ATOM 177 O ASP A 10 0.209 -5.116 2.301 1.00 0.00 O ATOM 178 CB ASP A 10 -2.144 -3.340 3.095 1.00 0.00 C ATOM 179 CG ASP A 10 -2.585 -4.610 3.826 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.697 -4.539 5.068 1.00 0.00 O ATOM 181 OD2 ASP A 10 -2.799 -5.622 3.125 1.00 0.00 O ATOM 0 H ASP A 10 -1.195 -1.094 2.624 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.277 -3.266 4.162 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.685 -2.491 3.514 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.438 -3.421 2.049 1.00 0.00 H new ATOM 186 N PHE A 11 0.457 -3.264 1.028 1.00 0.00 N ATOM 187 CA PHE A 11 1.136 -3.960 -0.051 1.00 0.00 C ATOM 188 C PHE A 11 2.464 -3.281 -0.393 1.00 0.00 C ATOM 189 O PHE A 11 3.479 -3.951 -0.575 1.00 0.00 O ATOM 190 CB PHE A 11 0.216 -3.898 -1.272 1.00 0.00 C ATOM 191 CG PHE A 11 0.941 -4.074 -2.607 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.171 -5.321 -3.099 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.356 -2.982 -3.304 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.844 -5.484 -4.337 1.00 0.00 C ATOM 195 CE2 PHE A 11 2.029 -3.144 -4.544 1.00 0.00 C ATOM 196 CZ PHE A 11 2.260 -4.392 -5.035 1.00 0.00 C ATOM 0 H PHE A 11 0.326 -2.264 0.874 1.00 0.00 H new ATOM 0 HA PHE A 11 1.350 -4.987 0.246 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.546 -4.672 -1.179 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.302 -2.939 -1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.841 -6.188 -2.546 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.174 -1.991 -2.914 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.026 -6.475 -4.726 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.358 -2.277 -5.097 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.773 -4.516 -5.977 1.00 0.00 H new ATOM 206 N ILE A 12 2.413 -1.960 -0.471 1.00 0.00 N ATOM 207 CA ILE A 12 3.599 -1.182 -0.788 1.00 0.00 C ATOM 208 C ILE A 12 4.757 -1.642 0.099 1.00 0.00 C ATOM 209 O ILE A 12 5.889 -1.763 -0.365 1.00 0.00 O ATOM 210 CB ILE A 12 3.302 0.315 -0.685 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.405 0.777 -1.835 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.596 1.127 -0.605 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.240 1.181 -3.052 1.00 0.00 C ATOM 0 H ILE A 12 1.569 -1.408 -0.320 1.00 0.00 H new ATOM 0 HA ILE A 12 3.901 -1.352 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 12 2.754 0.491 0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.718 -0.024 -2.110 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.797 1.621 -1.510 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.356 2.188 -0.533 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.163 0.822 0.275 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.192 0.950 -1.500 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.579 1.505 -3.855 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.908 1.998 -2.780 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.829 0.328 -3.389 1.00 0.00 H new ATOM 225 N LEU A 13 4.434 -1.885 1.361 1.00 0.00 N ATOM 226 CA LEU A 13 5.433 -2.329 2.318 1.00 0.00 C ATOM 227 C LEU A 13 6.228 -3.489 1.717 1.00 0.00 C ATOM 228 O LEU A 13 7.389 -3.698 2.067 1.00 0.00 O ATOM 229 CB LEU A 13 4.778 -2.661 3.661 1.00 0.00 C ATOM 230 CG LEU A 13 4.231 -4.083 3.806 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.829 -4.369 5.254 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.078 -4.329 2.831 1.00 0.00 C ATOM 0 H LEU A 13 3.494 -1.783 1.743 1.00 0.00 H new ATOM 0 HA LEU A 13 6.144 -1.529 2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.509 -2.492 4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.961 -1.960 3.828 1.00 0.00 H new ATOM 0 HG LEU A 13 5.025 -4.784 3.548 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.443 -5.386 5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.699 -4.261 5.901 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.057 -3.664 5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.708 -5.347 2.955 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.273 -3.623 3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.431 -4.193 1.809 1.00 0.00 H new ATOM 244 N GLN A 14 5.572 -4.214 0.823 1.00 0.00 N ATOM 245 CA GLN A 14 6.202 -5.349 0.171 1.00 0.00 C ATOM 246 C GLN A 14 7.148 -4.868 -0.933 1.00 0.00 C ATOM 247 O GLN A 14 6.926 -3.816 -1.530 1.00 0.00 O ATOM 248 CB GLN A 14 5.155 -6.314 -0.387 1.00 0.00 C ATOM 249 CG GLN A 14 5.407 -7.741 0.103 1.00 0.00 C ATOM 250 CD GLN A 14 5.094 -8.760 -0.994 1.00 0.00 C ATOM 251 OE1 GLN A 14 5.531 -8.646 -2.126 1.00 0.00 O ATOM 252 NE2 GLN A 14 4.315 -9.762 -0.594 1.00 0.00 N ATOM 0 H GLN A 14 4.610 -4.037 0.535 1.00 0.00 H new ATOM 0 HA GLN A 14 6.786 -5.891 0.915 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.159 -5.992 -0.082 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.178 -6.291 -1.477 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.446 -7.844 0.414 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.790 -7.943 0.979 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.983 -9.797 0.370 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.050 -10.495 -1.251 1.00 0.00 H new ATOM 261 N ARG A 15 8.181 -5.662 -1.170 1.00 0.00 N ATOM 262 CA ARG A 15 9.161 -5.330 -2.191 1.00 0.00 C ATOM 263 C ARG A 15 8.567 -5.546 -3.585 1.00 0.00 C ATOM 264 O ARG A 15 8.676 -4.678 -4.450 1.00 0.00 O ATOM 265 CB ARG A 15 10.422 -6.184 -2.043 1.00 0.00 C ATOM 266 CG ARG A 15 11.266 -5.714 -0.857 1.00 0.00 C ATOM 267 CD ARG A 15 12.113 -4.499 -1.235 1.00 0.00 C ATOM 268 NE ARG A 15 13.183 -4.900 -2.176 1.00 0.00 N ATOM 269 CZ ARG A 15 14.101 -4.060 -2.673 1.00 0.00 C ATOM 270 NH1 ARG A 15 14.086 -2.766 -2.322 1.00 0.00 N ATOM 271 NH2 ARG A 15 15.035 -4.512 -3.521 1.00 0.00 N ATOM 0 H ARG A 15 8.361 -6.534 -0.673 1.00 0.00 H new ATOM 0 HA ARG A 15 9.430 -4.281 -2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.144 -7.229 -1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.012 -6.130 -2.958 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.615 -5.462 -0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.914 -6.524 -0.524 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.484 -3.735 -1.691 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.551 -4.058 -0.340 1.00 0.00 H new ATOM 0 HE ARG A 15 13.224 -5.878 -2.464 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.376 -2.421 -1.676 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.785 -2.127 -2.700 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.047 -5.496 -3.789 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.733 -3.872 -3.899 1.00 0.00 H new ATOM 285 N LYS A 16 7.955 -6.707 -3.759 1.00 0.00 N ATOM 286 CA LYS A 16 7.345 -7.048 -5.033 1.00 0.00 C ATOM 287 C LYS A 16 6.650 -5.811 -5.608 1.00 0.00 C ATOM 288 O LYS A 16 5.904 -5.133 -4.906 1.00 0.00 O ATOM 289 CB LYS A 16 6.419 -8.256 -4.878 1.00 0.00 C ATOM 290 CG LYS A 16 7.167 -9.445 -4.270 1.00 0.00 C ATOM 291 CD LYS A 16 8.489 -9.693 -4.999 1.00 0.00 C ATOM 292 CE LYS A 16 9.660 -9.068 -4.239 1.00 0.00 C ATOM 293 NZ LYS A 16 10.263 -7.971 -5.028 1.00 0.00 N ATOM 0 H LYS A 16 7.868 -7.424 -3.039 1.00 0.00 H new ATOM 0 HA LYS A 16 8.107 -7.350 -5.751 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.573 -7.991 -4.244 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.014 -8.535 -5.850 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.360 -9.256 -3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.544 -10.338 -4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.653 -10.765 -5.108 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.438 -9.274 -6.004 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.315 -8.686 -3.278 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.412 -9.828 -4.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.289 -8.121 -5.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.844 -7.957 -5.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.080 -7.063 -4.556 1.00 0.00 H new ATOM 307 N LYS A 17 6.922 -5.557 -6.880 1.00 0.00 N ATOM 308 CA LYS A 17 6.333 -4.414 -7.556 1.00 0.00 C ATOM 309 C LYS A 17 6.760 -3.129 -6.844 1.00 0.00 C ATOM 310 O LYS A 17 7.012 -2.112 -7.488 1.00 0.00 O ATOM 311 CB LYS A 17 4.816 -4.581 -7.669 1.00 0.00 C ATOM 312 CG LYS A 17 4.433 -5.224 -9.004 1.00 0.00 C ATOM 313 CD LYS A 17 4.424 -4.187 -10.129 1.00 0.00 C ATOM 314 CE LYS A 17 3.905 -4.797 -11.432 1.00 0.00 C ATOM 315 NZ LYS A 17 5.032 -5.264 -12.270 1.00 0.00 N ATOM 0 H LYS A 17 7.542 -6.123 -7.459 1.00 0.00 H new ATOM 0 HA LYS A 17 6.700 -4.347 -8.580 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.452 -5.197 -6.847 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.332 -3.609 -7.577 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.138 -6.020 -9.244 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.448 -5.684 -8.921 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.798 -3.342 -9.844 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.432 -3.800 -10.280 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.239 -5.631 -11.210 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.319 -4.058 -11.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.662 -5.675 -13.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.652 -4.461 -12.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.574 -5.985 -11.752 1.00 0.00 H new TER 329 LYS A 17