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+ 134:sc= 0.0107 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 170:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.776 K(o=-0.78,f=-1.8!) 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 -7.582 14.326 3.842 1.00 0.00 N ATOM 2 CA GLU A 1 -8.267 13.146 3.346 1.00 0.00 C ATOM 3 C GLU A 1 -7.256 12.053 2.994 1.00 0.00 C ATOM 4 O GLU A 1 -6.220 12.331 2.394 1.00 0.00 O ATOM 5 CB GLU A 1 -9.147 13.487 2.142 1.00 0.00 C ATOM 6 CG GLU A 1 -10.605 13.684 2.566 1.00 0.00 C ATOM 7 CD GLU A 1 -11.557 13.402 1.402 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.169 12.733 0.432 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.738 13.904 1.529 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.974 15.173 3.384 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.713 14.397 4.871 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.567 14.255 3.626 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.918 12.771 4.135 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.778 14.394 1.663 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.084 12.688 1.403 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.838 13.021 3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.750 14.705 2.920 1.00 0.00 H new ATOM 17 N MET A 2 -7.592 10.831 3.383 1.00 0.00 N ATOM 18 CA MET A 2 -6.727 9.696 3.116 1.00 0.00 C ATOM 19 C MET A 2 -7.533 8.503 2.598 1.00 0.00 C ATOM 20 O MET A 2 -8.188 7.807 3.372 1.00 0.00 O ATOM 21 CB MET A 2 -5.995 9.298 4.400 1.00 0.00 C ATOM 22 CG MET A 2 -4.585 9.892 4.432 1.00 0.00 C ATOM 23 SD MET A 2 -4.032 10.059 6.122 1.00 0.00 S ATOM 24 CE MET A 2 -4.777 11.627 6.538 1.00 0.00 C ATOM 0 H MET A 2 -8.452 10.603 3.881 1.00 0.00 H new ATOM 0 HA MET A 2 -6.006 9.984 2.351 1.00 0.00 H new ATOM 0 HB2 MET A 2 -6.559 9.643 5.267 1.00 0.00 H new ATOM 0 HB3 MET A 2 -5.938 8.212 4.469 1.00 0.00 H new ATOM 0 HG2 MET A 2 -3.899 9.252 3.878 1.00 0.00 H new ATOM 0 HG3 MET A 2 -4.580 10.865 3.941 1.00 0.00 H new ATOM 0 HE1 MET A 2 -4.530 11.885 7.568 1.00 0.00 H new ATOM 0 HE2 MET A 2 -4.397 12.399 5.869 1.00 0.00 H new ATOM 0 HE3 MET A 2 -5.859 11.555 6.431 1.00 0.00 H new ATOM 34 N ARG A 3 -7.457 8.302 1.290 1.00 0.00 N ATOM 35 CA ARG A 3 -8.170 7.205 0.659 1.00 0.00 C ATOM 36 C ARG A 3 -7.278 5.964 0.584 1.00 0.00 C ATOM 37 O ARG A 3 -7.645 4.900 1.081 1.00 0.00 O ATOM 38 CB ARG A 3 -8.626 7.583 -0.753 1.00 0.00 C ATOM 39 CG ARG A 3 -9.640 8.728 -0.712 1.00 0.00 C ATOM 40 CD ARG A 3 -10.388 8.845 -2.042 1.00 0.00 C ATOM 41 NE ARG A 3 -11.682 8.131 -1.957 1.00 0.00 N ATOM 42 CZ ARG A 3 -12.705 8.328 -2.801 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.591 9.217 -3.796 1.00 0.00 N ATOM 44 NH2 ARG A 3 -13.842 7.636 -2.648 1.00 0.00 N ATOM 0 H ARG A 3 -6.912 8.881 0.650 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.049 6.989 1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.764 7.877 -1.351 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.071 6.715 -1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.352 8.560 0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.127 9.665 -0.495 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.557 9.895 -2.283 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.784 8.426 -2.847 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.803 7.447 -1.210 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.726 9.744 -3.912 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.369 9.367 -4.438 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.929 6.960 -1.890 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.620 7.786 -3.290 1.00 0.00 H new ATOM 58 N LEU A 4 -6.123 6.142 -0.042 1.00 0.00 N ATOM 59 CA LEU A 4 -5.176 5.050 -0.188 1.00 0.00 C ATOM 60 C LEU A 4 -3.985 5.286 0.743 1.00 0.00 C ATOM 61 O LEU A 4 -3.162 6.167 0.495 1.00 0.00 O ATOM 62 CB LEU A 4 -4.783 4.876 -1.656 1.00 0.00 C ATOM 63 CG LEU A 4 -5.208 3.561 -2.313 1.00 0.00 C ATOM 64 CD1 LEU A 4 -5.000 2.381 -1.362 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.651 3.642 -2.817 1.00 0.00 C ATOM 0 H LEU A 4 -5.822 7.026 -0.453 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.633 4.106 0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.212 5.700 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.699 4.965 -1.734 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.571 3.391 -3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.310 1.459 -1.853 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.946 2.312 -1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.596 2.530 -0.461 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.929 2.695 -3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.318 3.846 -1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.735 4.443 -3.551 1.00 0.00 H new ATOM 77 N SER A 5 -3.930 4.484 1.796 1.00 0.00 N ATOM 78 CA SER A 5 -2.854 4.594 2.766 1.00 0.00 C ATOM 79 C SER A 5 -2.713 3.284 3.542 1.00 0.00 C ATOM 80 O SER A 5 -1.627 2.709 3.605 1.00 0.00 O ATOM 81 CB SER A 5 -3.097 5.758 3.728 1.00 0.00 C ATOM 82 OG SER A 5 -4.473 5.886 4.075 1.00 0.00 O ATOM 0 H SER A 5 -4.614 3.755 1.999 1.00 0.00 H new ATOM 0 HA SER A 5 -1.927 4.791 2.228 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.507 5.610 4.633 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.751 6.685 3.270 1.00 0.00 H new ATOM 0 HG SER A 5 -4.567 6.529 4.808 1.00 0.00 H new ATOM 88 N LYS A 6 -3.827 2.848 4.114 1.00 0.00 N ATOM 89 CA LYS A 6 -3.840 1.616 4.884 1.00 0.00 C ATOM 90 C LYS A 6 -3.693 0.425 3.935 1.00 0.00 C ATOM 91 O LYS A 6 -2.920 -0.494 4.201 1.00 0.00 O ATOM 92 CB LYS A 6 -5.090 1.550 5.765 1.00 0.00 C ATOM 93 CG LYS A 6 -4.879 0.595 6.942 1.00 0.00 C ATOM 94 CD LYS A 6 -4.439 -0.787 6.456 1.00 0.00 C ATOM 95 CE LYS A 6 -4.868 -1.877 7.440 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.061 -1.804 8.678 1.00 0.00 N ATOM 0 H LYS A 6 -4.726 3.326 4.059 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.992 1.585 5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.330 2.546 6.138 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.942 1.219 5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.126 1.004 7.616 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.803 0.506 7.513 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.872 -0.986 5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.356 -0.806 6.336 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.925 -1.763 7.681 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.750 -2.858 6.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.365 -2.551 9.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.056 -1.936 8.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.194 -0.874 9.125 1.00 0.00 H new ATOM 110 N PHE A 7 -4.447 0.480 2.846 1.00 0.00 N ATOM 111 CA PHE A 7 -4.410 -0.582 1.855 1.00 0.00 C ATOM 112 C PHE A 7 -3.168 -0.463 0.970 1.00 0.00 C ATOM 113 O PHE A 7 -2.620 -1.470 0.523 1.00 0.00 O ATOM 114 CB PHE A 7 -5.659 -0.427 0.986 1.00 0.00 C ATOM 115 CG PHE A 7 -5.677 -1.336 -0.244 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.820 -1.104 -1.275 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.551 -2.377 -0.308 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.838 -1.948 -2.416 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.569 -3.220 -1.450 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.711 -2.988 -2.480 1.00 0.00 C ATOM 0 H PHE A 7 -5.087 1.244 2.629 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.378 -1.552 2.351 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.540 -0.636 1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.736 0.610 0.660 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.126 -0.278 -1.225 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.231 -2.562 0.510 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.157 -1.764 -3.234 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.264 -4.045 -1.501 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.723 -3.630 -3.348 1.00 0.00 H new ATOM 130 N PHE A 8 -2.760 0.776 0.742 1.00 0.00 N ATOM 131 CA PHE A 8 -1.592 1.040 -0.083 1.00 0.00 C ATOM 132 C PHE A 8 -0.325 0.480 0.565 1.00 0.00 C ATOM 133 O PHE A 8 0.456 -0.212 -0.087 1.00 0.00 O ATOM 134 CB PHE A 8 -1.461 2.560 -0.200 1.00 0.00 C ATOM 135 CG PHE A 8 -0.501 3.020 -1.299 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.897 3.001 -2.599 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.749 3.448 -0.974 1.00 0.00 C ATOM 138 CE1 PHE A 8 -0.006 3.427 -3.619 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.640 3.874 -1.994 1.00 0.00 C ATOM 140 CZ PHE A 8 1.244 3.855 -3.295 1.00 0.00 C ATOM 0 H PHE A 8 -3.217 1.609 1.114 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.710 0.565 -1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.446 2.985 -0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.121 2.960 0.755 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.890 2.662 -2.856 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.063 3.464 0.059 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.321 3.411 -4.652 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.633 4.213 -1.737 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.922 4.180 -4.071 1.00 0.00 H new ATOM 150 N ARG A 9 -0.160 0.799 1.840 1.00 0.00 N ATOM 151 CA ARG A 9 1.000 0.336 2.583 1.00 0.00 C ATOM 152 C ARG A 9 0.867 -1.156 2.899 1.00 0.00 C ATOM 153 O ARG A 9 1.859 -1.824 3.185 1.00 0.00 O ATOM 154 CB ARG A 9 1.163 1.114 3.890 1.00 0.00 C ATOM 155 CG ARG A 9 2.518 1.822 3.941 1.00 0.00 C ATOM 156 CD ARG A 9 2.346 3.341 3.876 1.00 0.00 C ATOM 157 NE ARG A 9 2.557 3.814 2.489 1.00 0.00 N ATOM 158 CZ ARG A 9 2.903 5.067 2.167 1.00 0.00 C ATOM 159 NH1 ARG A 9 3.079 5.982 3.131 1.00 0.00 N ATOM 160 NH2 ARG A 9 3.072 5.408 0.883 1.00 0.00 N ATOM 0 H ARG A 9 -0.810 1.372 2.378 1.00 0.00 H new ATOM 0 HA ARG A 9 1.880 0.503 1.962 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.362 1.847 3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.072 0.433 4.736 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.040 1.551 4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.139 1.487 3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.348 3.617 4.216 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.056 3.825 4.546 1.00 0.00 H new ATOM 0 HE ARG A 9 2.431 3.143 1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.949 5.724 4.109 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.343 6.936 2.886 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.937 4.713 0.149 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.336 6.363 0.639 1.00 0.00 H new ATOM 174 N ASP A 10 -0.367 -1.633 2.836 1.00 0.00 N ATOM 175 CA ASP A 10 -0.643 -3.033 3.111 1.00 0.00 C ATOM 176 C ASP A 10 0.075 -3.903 2.077 1.00 0.00 C ATOM 177 O ASP A 10 0.228 -5.107 2.273 1.00 0.00 O ATOM 178 CB ASP A 10 -2.142 -3.329 3.018 1.00 0.00 C ATOM 179 CG ASP A 10 -2.548 -4.745 3.429 1.00 0.00 C ATOM 180 OD1 ASP A 10 -1.739 -5.386 4.134 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.659 -5.155 3.027 1.00 0.00 O ATOM 0 H ASP A 10 -1.187 -1.075 2.599 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.294 -3.253 4.120 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.677 -2.617 3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.468 -3.157 1.992 1.00 0.00 H new ATOM 186 N PHE A 11 0.498 -3.258 1.000 1.00 0.00 N ATOM 187 CA PHE A 11 1.197 -3.958 -0.065 1.00 0.00 C ATOM 188 C PHE A 11 2.533 -3.283 -0.379 1.00 0.00 C ATOM 189 O PHE A 11 3.545 -3.957 -0.567 1.00 0.00 O ATOM 190 CB PHE A 11 0.303 -3.893 -1.305 1.00 0.00 C ATOM 191 CG PHE A 11 1.034 -4.191 -2.616 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.424 -5.462 -2.902 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.293 -3.185 -3.493 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.103 -5.738 -4.119 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.972 -3.461 -4.710 1.00 0.00 C ATOM 196 CZ PHE A 11 2.363 -4.733 -4.997 1.00 0.00 C ATOM 0 H PHE A 11 0.370 -2.258 0.842 1.00 0.00 H new ATOM 0 HA PHE A 11 1.401 -4.985 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.515 -4.603 -1.188 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.143 -2.900 -1.367 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.218 -6.261 -2.205 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.983 -2.176 -3.265 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.413 -6.747 -4.347 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.178 -2.662 -5.407 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.880 -4.944 -5.922 1.00 0.00 H new ATOM 206 N ILE A 12 2.496 -1.959 -0.427 1.00 0.00 N ATOM 207 CA ILE A 12 3.690 -1.186 -0.715 1.00 0.00 C ATOM 208 C ILE A 12 4.824 -1.646 0.203 1.00 0.00 C ATOM 209 O ILE A 12 5.969 -1.765 -0.231 1.00 0.00 O ATOM 210 CB ILE A 12 3.394 0.312 -0.623 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.973 0.873 -1.983 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.586 1.072 -0.036 1.00 0.00 C ATOM 213 CD1 ILE A 12 1.563 0.406 -2.355 1.00 0.00 C ATOM 0 H ILE A 12 1.656 -1.402 -0.271 1.00 0.00 H new ATOM 0 HA ILE A 12 4.018 -1.360 -1.740 1.00 0.00 H new ATOM 0 HB ILE A 12 2.554 0.452 0.058 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.004 1.962 -1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.680 0.552 -2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.349 2.135 0.018 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.800 0.696 0.965 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.459 0.927 -0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.287 0.818 -3.326 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.541 -0.683 -2.404 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.855 0.749 -1.601 1.00 0.00 H new ATOM 225 N LEU A 13 4.467 -1.891 1.455 1.00 0.00 N ATOM 226 CA LEU A 13 5.440 -2.336 2.439 1.00 0.00 C ATOM 227 C LEU A 13 6.252 -3.495 1.857 1.00 0.00 C ATOM 228 O LEU A 13 7.403 -3.703 2.239 1.00 0.00 O ATOM 229 CB LEU A 13 4.749 -2.671 3.762 1.00 0.00 C ATOM 230 CG LEU A 13 4.200 -4.094 3.890 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.758 -4.383 5.326 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.074 -4.340 2.884 1.00 0.00 C ATOM 0 H LEU A 13 3.517 -1.790 1.811 1.00 0.00 H new ATOM 0 HA LEU A 13 6.144 -1.536 2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.458 -2.502 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.926 -1.971 3.907 1.00 0.00 H new ATOM 0 HG LEU A 13 5.002 -4.793 3.652 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.372 -5.400 5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.610 -4.275 5.998 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.977 -3.680 5.615 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.702 -5.358 2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.263 -3.635 3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.454 -4.202 1.872 1.00 0.00 H new ATOM 244 N GLN A 14 5.621 -4.219 0.944 1.00 0.00 N ATOM 245 CA GLN A 14 6.270 -5.351 0.308 1.00 0.00 C ATOM 246 C GLN A 14 6.873 -6.280 1.363 1.00 0.00 C ATOM 247 O GLN A 14 6.791 -6.003 2.559 1.00 0.00 O ATOM 248 CB GLN A 14 7.338 -4.884 -0.685 1.00 0.00 C ATOM 249 CG GLN A 14 7.237 -5.656 -2.001 1.00 0.00 C ATOM 250 CD GLN A 14 8.621 -6.083 -2.495 1.00 0.00 C ATOM 251 OE1 GLN A 14 9.040 -7.218 -2.341 1.00 0.00 O ATOM 252 NE2 GLN A 14 9.305 -5.112 -3.095 1.00 0.00 N ATOM 0 H GLN A 14 4.667 -4.043 0.630 1.00 0.00 H new ATOM 0 HA GLN A 14 5.518 -5.908 -0.251 1.00 0.00 H new ATOM 0 HB2 GLN A 14 7.221 -3.817 -0.875 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.328 -5.024 -0.252 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.609 -6.536 -1.863 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.754 -5.035 -2.755 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.895 -4.183 -3.191 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.240 -5.297 -3.459 1.00 0.00 H new ATOM 261 N ARG A 15 7.465 -7.364 0.883 1.00 0.00 N ATOM 262 CA ARG A 15 8.080 -8.336 1.771 1.00 0.00 C ATOM 263 C ARG A 15 9.100 -7.652 2.683 1.00 0.00 C ATOM 264 O ARG A 15 9.019 -7.764 3.905 1.00 0.00 O ATOM 265 CB ARG A 15 8.779 -9.443 0.978 1.00 0.00 C ATOM 266 CG ARG A 15 7.768 -10.468 0.460 1.00 0.00 C ATOM 267 CD ARG A 15 7.601 -11.622 1.451 1.00 0.00 C ATOM 268 NE ARG A 15 6.406 -11.396 2.294 1.00 0.00 N ATOM 269 CZ ARG A 15 5.758 -12.365 2.954 1.00 0.00 C ATOM 270 NH1 ARG A 15 6.186 -13.633 2.872 1.00 0.00 N ATOM 271 NH2 ARG A 15 4.683 -12.068 3.697 1.00 0.00 N ATOM 0 H ARG A 15 7.532 -7.591 -0.109 1.00 0.00 H new ATOM 0 HA ARG A 15 7.288 -8.780 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.322 -9.007 0.140 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.514 -9.940 1.611 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.806 -9.984 0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.099 -10.856 -0.503 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.503 -12.564 0.912 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.488 -11.705 2.078 1.00 0.00 H new ATOM 0 HE ARG A 15 6.054 -10.442 2.378 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.005 -13.859 2.307 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.693 -14.371 3.374 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.358 -11.103 3.760 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.190 -12.807 4.199 1.00 0.00 H new ATOM 285 N LYS A 16 10.036 -6.956 2.053 1.00 0.00 N ATOM 286 CA LYS A 16 11.070 -6.253 2.793 1.00 0.00 C ATOM 287 C LYS A 16 10.452 -5.599 4.030 1.00 0.00 C ATOM 288 O LYS A 16 9.337 -5.085 3.972 1.00 0.00 O ATOM 289 CB LYS A 16 11.807 -5.270 1.881 1.00 0.00 C ATOM 290 CG LYS A 16 13.019 -5.933 1.224 1.00 0.00 C ATOM 291 CD LYS A 16 12.585 -7.037 0.260 1.00 0.00 C ATOM 292 CE LYS A 16 11.916 -6.449 -0.983 1.00 0.00 C ATOM 293 NZ LYS A 16 12.766 -6.658 -2.177 1.00 0.00 N ATOM 0 H LYS A 16 10.099 -6.864 1.039 1.00 0.00 H new ATOM 0 HA LYS A 16 11.827 -6.953 3.147 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.128 -4.903 1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.131 -4.405 2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.601 -5.184 0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.670 -6.351 1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.452 -7.628 -0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.894 -7.713 0.763 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.943 -6.917 -1.135 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.738 -5.383 -0.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.297 -6.253 -3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.685 -6.191 -2.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.914 -7.677 -2.324 1.00 0.00 H new ATOM 307 N LYS A 17 11.204 -5.642 5.120 1.00 0.00 N ATOM 308 CA LYS A 17 10.743 -5.061 6.370 1.00 0.00 C ATOM 309 C LYS A 17 11.098 -3.572 6.396 1.00 0.00 C ATOM 310 O LYS A 17 10.330 -2.756 6.902 1.00 0.00 O ATOM 311 CB LYS A 17 11.294 -5.845 7.562 1.00 0.00 C ATOM 312 CG LYS A 17 10.159 -6.392 8.432 1.00 0.00 C ATOM 313 CD LYS A 17 9.548 -7.649 7.809 1.00 0.00 C ATOM 314 CE LYS A 17 8.914 -8.538 8.880 1.00 0.00 C ATOM 315 NZ LYS A 17 7.442 -8.571 8.722 1.00 0.00 N ATOM 0 H LYS A 17 12.129 -6.070 5.164 1.00 0.00 H new ATOM 0 HA LYS A 17 9.658 -5.133 6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.913 -6.669 7.205 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.937 -5.199 8.160 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.538 -6.623 9.428 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.389 -5.630 8.553 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.795 -7.366 7.074 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.319 -8.207 7.277 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.316 -9.548 8.807 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.171 -8.163 9.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.028 -9.179 9.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.061 -7.608 8.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.202 -8.950 7.784 1.00 0.00 H new TER 329 LYS A 17