USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 164 hydrogens (2 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 ASP N :NH3+ -128:sc= 0.948 (180deg=0.527) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0136 X(o=-0.014,f=-0.014) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.433 1.379 -0.658 1.00 0.00 N ATOM 2 CA ASP A 1 -1.325 0.986 -1.577 1.00 0.00 C ATOM 3 C ASP A 1 0.012 1.517 -1.053 1.00 0.00 C ATOM 4 O ASP A 1 0.156 2.690 -0.766 1.00 0.00 O ATOM 5 CB ASP A 1 -1.673 1.631 -2.921 1.00 0.00 C ATOM 6 CG ASP A 1 -1.812 3.146 -2.752 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.030 3.863 -3.354 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.697 3.562 -2.022 1.00 0.00 O1- ATOM 0 H1 ASP A 1 -2.985 0.536 -0.400 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.035 1.809 0.202 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.052 2.066 -1.134 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.224 -0.096 -1.661 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.897 1.408 -3.653 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -2.603 1.212 -3.305 1.00 0.00 H new ATOM 15 N ILE A 2 0.989 0.660 -0.925 1.00 0.00 N ATOM 16 CA ILE A 2 2.320 1.108 -0.417 1.00 0.00 C ATOM 17 C ILE A 2 3.417 0.744 -1.422 1.00 0.00 C ATOM 18 O ILE A 2 3.953 -0.347 -1.401 1.00 0.00 O ATOM 19 CB ILE A 2 2.519 0.346 0.894 1.00 0.00 C ATOM 20 CG1 ILE A 2 1.401 0.708 1.879 1.00 0.00 C ATOM 21 CG2 ILE A 2 3.876 0.712 1.503 1.00 0.00 C ATOM 22 CD1 ILE A 2 1.414 2.215 2.156 1.00 0.00 C ATOM 0 H ILE A 2 0.924 -0.333 -1.150 1.00 0.00 H new ATOM 0 HA ILE A 2 2.367 2.187 -0.272 1.00 0.00 H new ATOM 0 HB ILE A 2 2.490 -0.725 0.693 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.435 0.414 1.469 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.533 0.158 2.810 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.014 0.167 2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.671 0.446 0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.909 1.784 1.700 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.617 2.463 2.857 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.375 2.498 2.585 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.259 2.758 1.223 1.00 0.00 H new ATOM 34 N PHE A 3 3.754 1.649 -2.302 1.00 0.00 N ATOM 35 CA PHE A 3 4.819 1.354 -3.306 1.00 0.00 C ATOM 36 C PHE A 3 5.908 2.433 -3.266 1.00 0.00 C ATOM 37 O PHE A 3 6.858 2.393 -4.024 1.00 0.00 O ATOM 38 CB PHE A 3 4.108 1.362 -4.665 1.00 0.00 C ATOM 39 CG PHE A 3 2.872 0.490 -4.610 1.00 0.00 C ATOM 40 CD1 PHE A 3 2.913 -0.755 -3.969 1.00 0.00 C ATOM 41 CD2 PHE A 3 1.682 0.932 -5.200 1.00 0.00 C ATOM 42 CE1 PHE A 3 1.766 -1.556 -3.918 1.00 0.00 C ATOM 43 CE2 PHE A 3 0.535 0.130 -5.150 1.00 0.00 C ATOM 44 CZ PHE A 3 0.577 -1.112 -4.509 1.00 0.00 C ATOM 0 H PHE A 3 3.339 2.578 -2.369 1.00 0.00 H new ATOM 0 HA PHE A 3 5.310 0.401 -3.109 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.832 2.382 -4.934 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.784 1.000 -5.440 1.00 0.00 H new ATOM 0 HD1 PHE A 3 3.831 -1.097 -3.514 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.648 1.892 -5.694 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.798 -2.515 -3.423 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -0.382 0.471 -5.607 1.00 0.00 H new ATOM 0 HZ PHE A 3 -0.308 -1.729 -4.470 1.00 0.00 H new ATOM 54 N GLY A 4 5.781 3.396 -2.389 1.00 0.00 N ATOM 55 CA GLY A 4 6.810 4.471 -2.305 1.00 0.00 C ATOM 56 C GLY A 4 7.543 4.373 -0.966 1.00 0.00 C ATOM 57 O GLY A 4 8.716 4.674 -0.868 1.00 0.00 O ATOM 0 H GLY A 4 5.009 3.483 -1.728 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.519 4.375 -3.127 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.338 5.449 -2.403 1.00 0.00 H new ATOM 61 N ALA A 5 6.859 3.955 0.066 1.00 0.00 N ATOM 62 CA ALA A 5 7.516 3.837 1.401 1.00 0.00 C ATOM 63 C ALA A 5 8.435 2.613 1.437 1.00 0.00 C ATOM 64 O ALA A 5 9.407 2.577 2.166 1.00 0.00 O ATOM 65 CB ALA A 5 6.368 3.669 2.395 1.00 0.00 C ATOM 0 H ALA A 5 5.874 3.690 0.042 1.00 0.00 H new ATOM 0 HA ALA A 5 8.134 4.705 1.631 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.771 3.575 3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.713 4.539 2.345 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.800 2.773 2.146 1.00 0.00 H new ATOM 71 N ILE A 6 8.134 1.612 0.654 1.00 0.00 N ATOM 72 CA ILE A 6 8.988 0.389 0.641 1.00 0.00 C ATOM 73 C ILE A 6 10.253 0.622 -0.198 1.00 0.00 C ATOM 74 O ILE A 6 11.100 -0.243 -0.305 1.00 0.00 O ATOM 75 CB ILE A 6 8.114 -0.703 0.015 1.00 0.00 C ATOM 76 CG1 ILE A 6 8.902 -2.015 -0.048 1.00 0.00 C ATOM 77 CG2 ILE A 6 7.698 -0.293 -1.401 1.00 0.00 C ATOM 78 CD1 ILE A 6 7.935 -3.186 -0.247 1.00 0.00 C ATOM 0 H ILE A 6 7.333 1.588 0.023 1.00 0.00 H new ATOM 0 HA ILE A 6 9.325 0.115 1.641 1.00 0.00 H new ATOM 0 HB ILE A 6 7.222 -0.839 0.626 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.621 -1.980 -0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.472 -2.153 0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.077 -1.075 -1.839 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.133 0.638 -1.359 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.588 -0.150 -2.015 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.497 -4.119 -0.292 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.234 -3.225 0.587 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.385 -3.049 -1.178 1.00 0.00 H new ATOM 90 N TRP A 7 10.389 1.782 -0.792 1.00 0.00 N ATOM 91 CA TRP A 7 11.603 2.053 -1.617 1.00 0.00 C ATOM 92 C TRP A 7 12.749 2.551 -0.723 1.00 0.00 C ATOM 93 O TRP A 7 13.820 1.980 -0.728 1.00 0.00 O ATOM 94 CB TRP A 7 11.178 3.128 -2.622 1.00 0.00 C ATOM 95 CG TRP A 7 11.068 2.528 -3.989 1.00 0.00 C ATOM 96 CD1 TRP A 7 10.486 1.339 -4.273 1.00 0.00 C ATOM 97 CD2 TRP A 7 11.538 3.067 -5.258 1.00 0.00 C ATOM 98 NE1 TRP A 7 10.571 1.114 -5.635 1.00 0.00 N ATOM 99 CE2 TRP A 7 11.211 2.150 -6.286 1.00 0.00 C ATOM 100 CE3 TRP A 7 12.209 4.250 -5.615 1.00 0.00 C ATOM 101 CZ2 TRP A 7 11.539 2.399 -7.618 1.00 0.00 C ATOM 102 CZ3 TRP A 7 12.542 4.503 -6.956 1.00 0.00 C ATOM 103 CH2 TRP A 7 12.206 3.579 -7.956 1.00 0.00 C ATOM 0 H TRP A 7 9.716 2.547 -0.741 1.00 0.00 H new ATOM 0 HA TRP A 7 11.968 1.159 -2.123 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.221 3.558 -2.326 1.00 0.00 H new ATOM 0 HB3 TRP A 7 11.905 3.940 -2.629 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.030 0.675 -3.554 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.205 0.284 -6.102 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.470 4.969 -4.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.279 1.684 -8.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 13.060 5.414 -7.218 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.462 3.779 -8.986 1.00 0.00 H new ATOM 114 N PRO A 8 12.488 3.596 0.029 1.00 0.00 N ATOM 115 CA PRO A 8 13.526 4.146 0.940 1.00 0.00 C ATOM 116 C PRO A 8 14.010 3.063 1.903 1.00 0.00 C ATOM 117 O PRO A 8 15.130 3.091 2.371 1.00 0.00 O ATOM 118 CB PRO A 8 12.807 5.252 1.708 1.00 0.00 C ATOM 119 CG PRO A 8 11.587 5.577 0.907 1.00 0.00 C ATOM 120 CD PRO A 8 11.234 4.354 0.105 1.00 0.00 C ATOM 0 HA PRO A 8 14.403 4.510 0.405 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.539 4.921 2.711 1.00 0.00 H new ATOM 0 HB3 PRO A 8 13.445 6.128 1.821 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.762 5.858 1.562 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.775 6.426 0.249 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.448 3.775 0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.869 4.620 -0.887 1.00 0.00 H new ATOM 128 N LEU A 9 13.171 2.111 2.204 1.00 0.00 N ATOM 129 CA LEU A 9 13.578 1.027 3.141 1.00 0.00 C ATOM 130 C LEU A 9 14.653 0.150 2.493 1.00 0.00 C ATOM 131 O LEU A 9 15.727 -0.028 3.033 1.00 0.00 O ATOM 132 CB LEU A 9 12.303 0.223 3.394 1.00 0.00 C ATOM 133 CG LEU A 9 12.610 -0.927 4.357 1.00 0.00 C ATOM 134 CD1 LEU A 9 12.145 -0.553 5.766 1.00 0.00 C ATOM 135 CD2 LEU A 9 11.876 -2.189 3.897 1.00 0.00 C ATOM 0 H LEU A 9 12.221 2.037 1.841 1.00 0.00 H new ATOM 0 HA LEU A 9 14.002 1.415 4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.531 0.867 3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.914 -0.169 2.454 1.00 0.00 H new ATOM 0 HG LEU A 9 13.684 -1.114 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.364 -1.372 6.451 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.668 0.345 6.095 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.071 -0.365 5.757 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.095 -3.008 4.583 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.802 -2.002 3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.208 -2.458 2.894 1.00 0.00 H new ATOM 147 N ALA A 10 14.375 -0.396 1.338 1.00 0.00 N ATOM 148 CA ALA A 10 15.387 -1.258 0.657 1.00 0.00 C ATOM 149 C ALA A 10 16.682 -0.475 0.443 1.00 0.00 C ATOM 150 O ALA A 10 17.768 -1.013 0.532 1.00 0.00 O ATOM 151 CB ALA A 10 14.759 -1.630 -0.686 1.00 0.00 C ATOM 0 H ALA A 10 13.493 -0.283 0.838 1.00 0.00 H new ATOM 0 HA ALA A 10 15.639 -2.141 1.244 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.446 -2.265 -1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.826 -2.167 -0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.557 -0.724 -1.257 1.00 0.00 H new ATOM 157 N LEU A 11 16.572 0.795 0.169 1.00 0.00 N ATOM 158 CA LEU A 11 17.794 1.621 -0.046 1.00 0.00 C ATOM 159 C LEU A 11 18.565 1.761 1.267 1.00 0.00 C ATOM 160 O LEU A 11 19.778 1.672 1.297 1.00 0.00 O ATOM 161 CB LEU A 11 17.279 2.982 -0.520 1.00 0.00 C ATOM 162 CG LEU A 11 16.627 2.832 -1.894 1.00 0.00 C ATOM 163 CD1 LEU A 11 15.904 4.129 -2.264 1.00 0.00 C ATOM 164 CD2 LEU A 11 17.705 2.535 -2.940 1.00 0.00 C ATOM 0 H LEU A 11 15.688 1.297 0.084 1.00 0.00 H new ATOM 0 HA LEU A 11 18.475 1.175 -0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.558 3.379 0.195 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.101 3.695 -0.572 1.00 0.00 H new ATOM 0 HG LEU A 11 15.909 2.012 -1.866 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.440 4.020 -3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.136 4.342 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.621 4.950 -2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.241 2.428 -3.920 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.423 3.355 -2.966 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.220 1.610 -2.679 1.00 0.00 H new ATOM 176 N GLY A 12 17.873 1.973 2.353 1.00 0.00 N ATOM 177 CA GLY A 12 18.569 2.110 3.664 1.00 0.00 C ATOM 178 C GLY A 12 19.193 0.769 4.048 1.00 0.00 C ATOM 179 O GLY A 12 20.155 0.712 4.791 1.00 0.00 O ATOM 0 H GLY A 12 16.857 2.057 2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.340 2.878 3.601 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.864 2.429 4.431 1.00 0.00 H new ATOM 183 N ALA A 13 18.661 -0.309 3.540 1.00 0.00 N ATOM 184 CA ALA A 13 19.231 -1.647 3.868 1.00 0.00 C ATOM 185 C ALA A 13 20.509 -1.865 3.062 1.00 0.00 C ATOM 186 O ALA A 13 21.484 -2.403 3.551 1.00 0.00 O ATOM 187 CB ALA A 13 18.156 -2.653 3.456 1.00 0.00 C ATOM 0 H ALA A 13 17.857 -0.321 2.913 1.00 0.00 H new ATOM 0 HA ALA A 13 19.488 -1.747 4.922 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.504 -3.664 3.667 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.242 -2.459 4.017 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.955 -2.554 2.389 1.00 0.00 H new ATOM 193 N LEU A 14 20.511 -1.438 1.828 1.00 0.00 N ATOM 194 CA LEU A 14 21.725 -1.603 0.981 1.00 0.00 C ATOM 195 C LEU A 14 22.839 -0.674 1.474 1.00 0.00 C ATOM 196 O LEU A 14 23.997 -0.860 1.155 1.00 0.00 O ATOM 197 CB LEU A 14 21.281 -1.209 -0.429 1.00 0.00 C ATOM 198 CG LEU A 14 20.239 -2.209 -0.938 1.00 0.00 C ATOM 199 CD1 LEU A 14 19.680 -1.726 -2.277 1.00 0.00 C ATOM 200 CD2 LEU A 14 20.896 -3.579 -1.125 1.00 0.00 C ATOM 0 H LEU A 14 19.722 -0.981 1.370 1.00 0.00 H new ATOM 0 HA LEU A 14 22.119 -2.619 1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.861 -0.203 -0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.140 -1.190 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 14 19.429 -2.290 -0.213 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.938 -2.438 -2.640 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.213 -0.750 -2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.490 -1.645 -3.002 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.155 -4.291 -1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.706 -3.498 -1.850 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.295 -3.924 -0.171 1.00 0.00 H new ATOM 212 N LYS A 15 22.499 0.325 2.251 1.00 0.00 N ATOM 213 CA LYS A 15 23.546 1.258 2.761 1.00 0.00 C ATOM 214 C LYS A 15 24.226 0.665 3.994 1.00 0.00 C ATOM 215 O LYS A 15 25.435 0.689 4.119 1.00 0.00 O ATOM 216 CB LYS A 15 22.794 2.541 3.124 1.00 0.00 C ATOM 217 CG LYS A 15 23.789 3.611 3.585 1.00 0.00 C ATOM 218 CD LYS A 15 23.281 4.268 4.870 1.00 0.00 C ATOM 219 CE LYS A 15 23.703 3.424 6.077 1.00 0.00 C ATOM 220 NZ LYS A 15 24.239 4.404 7.063 1.00 0.00 N1+ ATOM 0 H LYS A 15 21.547 0.532 2.552 1.00 0.00 H new ATOM 0 HA LYS A 15 24.329 1.442 2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 15 22.232 2.901 2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.071 2.339 3.914 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.767 3.162 3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 15 23.916 4.363 2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 15 23.684 5.277 4.959 1.00 0.00 H new ATOM 0 HD3 LYS A 15 22.195 4.360 4.839 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.857 2.872 6.488 1.00 0.00 H new ATOM 0 HE3 LYS A 15 24.459 2.689 5.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 24.549 3.901 7.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 25.047 4.909 6.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.495 5.087 7.313 1.00 0.00 H new ATOM 234 N ASN A 16 23.460 0.122 4.902 1.00 0.00 N ATOM 235 CA ASN A 16 24.067 -0.485 6.123 1.00 0.00 C ATOM 236 C ASN A 16 24.783 -1.793 5.761 1.00 0.00 C ATOM 237 O ASN A 16 25.442 -2.397 6.584 1.00 0.00 O ATOM 238 CB ASN A 16 22.890 -0.759 7.060 1.00 0.00 C ATOM 239 CG ASN A 16 23.417 -1.107 8.454 1.00 0.00 C ATOM 240 OD1 ASN A 16 23.417 -2.257 8.847 1.00 0.00 O ATOM 241 ND2 ASN A 16 23.870 -0.155 9.222 1.00 0.00 N ATOM 0 H ASN A 16 22.442 0.072 4.852 1.00 0.00 H new ATOM 0 HA ASN A 16 24.808 0.168 6.584 1.00 0.00 H new ATOM 0 HB2 ASN A 16 22.242 0.116 7.113 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.286 -1.580 6.672 1.00 0.00 H new ATOM 0 HD21 ASN A 16 24.224 -0.376 10.153 1.00 0.00 H new ATOM 0 HD22 ASN A 16 23.870 0.810 8.892 1.00 0.00 H new ATOM 248 N LEU A 17 24.657 -2.233 4.534 1.00 0.00 N ATOM 249 CA LEU A 17 25.327 -3.497 4.117 1.00 0.00 C ATOM 250 C LEU A 17 26.813 -3.236 3.844 1.00 0.00 C ATOM 251 O LEU A 17 27.677 -3.840 4.450 1.00 0.00 O ATOM 252 CB LEU A 17 24.589 -3.920 2.838 1.00 0.00 C ATOM 253 CG LEU A 17 25.446 -4.891 2.017 1.00 0.00 C ATOM 254 CD1 LEU A 17 25.827 -6.100 2.876 1.00 0.00 C ATOM 255 CD2 LEU A 17 24.648 -5.365 0.800 1.00 0.00 C ATOM 0 H LEU A 17 24.117 -1.769 3.804 1.00 0.00 H new ATOM 0 HA LEU A 17 25.286 -4.274 4.881 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.642 -4.393 3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.353 -3.040 2.240 1.00 0.00 H new ATOM 0 HG LEU A 17 26.353 -4.383 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.436 -6.787 2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.394 -5.765 3.745 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.923 -6.610 3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.254 -6.056 0.214 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.742 -5.871 1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.379 -4.507 0.185 1.00 0.00 H new ATOM 267 N ILE A 18 27.116 -2.340 2.941 1.00 0.00 N ATOM 268 CA ILE A 18 28.548 -2.043 2.632 1.00 0.00 C ATOM 269 C ILE A 18 28.752 -0.535 2.472 1.00 0.00 C ATOM 270 O ILE A 18 29.685 -0.094 1.829 1.00 0.00 O ATOM 271 CB ILE A 18 28.838 -2.752 1.308 1.00 0.00 C ATOM 272 CG1 ILE A 18 27.792 -2.333 0.274 1.00 0.00 C ATOM 273 CG2 ILE A 18 28.792 -4.271 1.504 1.00 0.00 C ATOM 274 CD1 ILE A 18 28.168 -2.901 -1.095 1.00 0.00 C ATOM 0 H ILE A 18 26.436 -1.802 2.405 1.00 0.00 H new ATOM 0 HA ILE A 18 29.211 -2.380 3.429 1.00 0.00 H new ATOM 0 HB ILE A 18 29.832 -2.473 0.959 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.807 -2.694 0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.731 -1.246 0.224 1.00 0.00 H new ATOM 0 HG21 ILE A 18 29.000 -4.767 0.556 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.541 -4.566 2.239 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.803 -4.563 1.857 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.422 -2.601 -1.831 1.00 0.00 H new ATOM 0 HD12 ILE A 18 29.144 -2.518 -1.392 1.00 0.00 H new ATOM 0 HD13 ILE A 18 28.207 -3.989 -1.039 1.00 0.00 H new ATOM 286 N LYS A 19 27.885 0.257 3.040 1.00 0.00 N ATOM 287 CA LYS A 19 28.029 1.736 2.905 1.00 0.00 C ATOM 288 C LYS A 19 27.914 2.406 4.277 1.00 0.00 C ATOM 289 O LYS A 19 27.163 3.346 4.450 1.00 0.00 O ATOM 290 CB LYS A 19 26.875 2.172 1.994 1.00 0.00 C ATOM 291 CG LYS A 19 26.701 1.172 0.844 1.00 0.00 C ATOM 292 CD LYS A 19 26.247 1.916 -0.415 1.00 0.00 C ATOM 293 CE LYS A 19 27.471 2.298 -1.252 1.00 0.00 C ATOM 294 NZ LYS A 19 27.208 3.693 -1.702 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.085 -0.054 3.591 1.00 0.00 H new ATOM 0 HA LYS A 19 28.998 2.018 2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.952 2.239 2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 19 27.073 3.166 1.594 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.641 0.653 0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.967 0.413 1.116 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.575 1.287 -1.000 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.688 2.810 -0.140 1.00 0.00 H new ATOM 0 HE2 LYS A 19 28.386 2.239 -0.663 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.594 1.626 -2.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 28.004 4.026 -2.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.334 3.717 -2.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 27.102 4.311 -0.872 1.00 0.00 H new HETATM 308 N NH2 A 20 28.633 1.958 5.269 1.00 0.00 N TER 311 NH2 A 20