USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=2 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+ -161:sc= 0.00534 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.2!) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.458 (180deg=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.561 3.325 -1.603 1.00 0.00 N ATOM 2 CA ASP A 1 -0.997 2.063 -1.044 1.00 0.00 C ATOM 3 C ASP A 1 0.408 2.316 -0.487 1.00 0.00 C ATOM 4 O ASP A 1 0.749 3.424 -0.120 1.00 0.00 O ATOM 5 CB ASP A 1 -0.944 1.093 -2.228 1.00 0.00 C ATOM 6 CG ASP A 1 -1.596 -0.234 -1.833 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.318 -0.706 -0.744 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.360 -0.755 -2.628 1.00 0.00 O1- ATOM 0 H1 ASP A 1 -2.595 3.239 -1.680 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.325 4.119 -0.974 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.157 3.498 -2.546 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.596 1.668 -0.224 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.460 1.522 -3.086 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.090 0.926 -2.529 1.00 0.00 H new ATOM 15 N ILE A 2 1.225 1.298 -0.421 1.00 0.00 N ATOM 16 CA ILE A 2 2.606 1.479 0.112 1.00 0.00 C ATOM 17 C ILE A 2 3.590 1.722 -1.037 1.00 0.00 C ATOM 18 O ILE A 2 4.661 1.147 -1.082 1.00 0.00 O ATOM 19 CB ILE A 2 2.933 0.167 0.832 1.00 0.00 C ATOM 20 CG1 ILE A 2 1.892 -0.091 1.926 1.00 0.00 C ATOM 21 CG2 ILE A 2 4.323 0.262 1.468 1.00 0.00 C ATOM 22 CD1 ILE A 2 0.768 -0.968 1.370 1.00 0.00 C ATOM 0 H ILE A 2 0.995 0.348 -0.714 1.00 0.00 H new ATOM 0 HA ILE A 2 2.680 2.337 0.780 1.00 0.00 H new ATOM 0 HB ILE A 2 2.917 -0.652 0.112 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.361 -0.581 2.779 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.485 0.854 2.285 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.554 -0.672 1.980 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.067 0.444 0.692 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.339 1.082 2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.029 -1.150 2.150 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.292 -0.461 0.531 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.181 -1.919 1.033 1.00 0.00 H new ATOM 34 N PHE A 3 3.235 2.569 -1.967 1.00 0.00 N ATOM 35 CA PHE A 3 4.152 2.849 -3.111 1.00 0.00 C ATOM 36 C PHE A 3 4.991 4.095 -2.820 1.00 0.00 C ATOM 37 O PHE A 3 4.599 5.204 -3.124 1.00 0.00 O ATOM 38 CB PHE A 3 3.235 3.089 -4.314 1.00 0.00 C ATOM 39 CG PHE A 3 2.369 1.874 -4.551 1.00 0.00 C ATOM 40 CD1 PHE A 3 0.995 2.029 -4.772 1.00 0.00 C ATOM 41 CD2 PHE A 3 2.936 0.593 -4.550 1.00 0.00 C ATOM 42 CE1 PHE A 3 0.189 0.907 -4.992 1.00 0.00 C ATOM 43 CE2 PHE A 3 2.129 -0.530 -4.770 1.00 0.00 C ATOM 44 CZ PHE A 3 0.756 -0.373 -4.991 1.00 0.00 C ATOM 0 H PHE A 3 2.351 3.078 -1.984 1.00 0.00 H new ATOM 0 HA PHE A 3 4.848 2.029 -3.290 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.609 3.963 -4.136 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.832 3.299 -5.201 1.00 0.00 H new ATOM 0 HD1 PHE A 3 0.557 3.016 -4.773 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.996 0.472 -4.380 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -0.871 1.028 -5.163 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.566 -1.518 -4.769 1.00 0.00 H new ATOM 0 HZ PHE A 3 0.134 -1.239 -5.161 1.00 0.00 H new ATOM 54 N GLY A 4 6.142 3.919 -2.231 1.00 0.00 N ATOM 55 CA GLY A 4 7.011 5.088 -1.915 1.00 0.00 C ATOM 56 C GLY A 4 7.767 4.821 -0.613 1.00 0.00 C ATOM 57 O GLY A 4 8.869 5.293 -0.415 1.00 0.00 O ATOM 0 H GLY A 4 6.519 3.013 -1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.715 5.262 -2.728 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.406 5.990 -1.819 1.00 0.00 H new ATOM 61 N ALA A 5 7.181 4.063 0.275 1.00 0.00 N ATOM 62 CA ALA A 5 7.861 3.758 1.566 1.00 0.00 C ATOM 63 C ALA A 5 8.626 2.437 1.456 1.00 0.00 C ATOM 64 O ALA A 5 9.666 2.260 2.059 1.00 0.00 O ATOM 65 CB ALA A 5 6.731 3.637 2.587 1.00 0.00 C ATOM 0 H ALA A 5 6.259 3.641 0.161 1.00 0.00 H new ATOM 0 HA ALA A 5 8.584 4.524 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.150 3.412 3.568 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.181 4.577 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.055 2.835 2.289 1.00 0.00 H new ATOM 71 N ILE A 6 8.117 1.512 0.689 1.00 0.00 N ATOM 72 CA ILE A 6 8.813 0.201 0.535 1.00 0.00 C ATOM 73 C ILE A 6 10.106 0.370 -0.273 1.00 0.00 C ATOM 74 O ILE A 6 10.927 -0.524 -0.333 1.00 0.00 O ATOM 75 CB ILE A 6 7.820 -0.692 -0.216 1.00 0.00 C ATOM 76 CG1 ILE A 6 8.432 -2.083 -0.412 1.00 0.00 C ATOM 77 CG2 ILE A 6 7.500 -0.078 -1.582 1.00 0.00 C ATOM 78 CD1 ILE A 6 7.391 -3.020 -1.027 1.00 0.00 C ATOM 0 H ILE A 6 7.249 1.607 0.162 1.00 0.00 H new ATOM 0 HA ILE A 6 9.099 -0.226 1.496 1.00 0.00 H new ATOM 0 HB ILE A 6 6.901 -0.775 0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.306 -2.019 -1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.773 -2.479 0.544 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.794 -0.717 -2.112 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.062 0.910 -1.443 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.417 0.010 -2.165 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.828 -4.009 -1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.530 -3.094 -0.362 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.072 -2.626 -1.992 1.00 0.00 H new ATOM 90 N TRP A 7 10.293 1.505 -0.899 1.00 0.00 N ATOM 91 CA TRP A 7 11.535 1.714 -1.700 1.00 0.00 C ATOM 92 C TRP A 7 12.669 2.235 -0.802 1.00 0.00 C ATOM 93 O TRP A 7 13.713 1.620 -0.722 1.00 0.00 O ATOM 94 CB TRP A 7 11.155 2.736 -2.776 1.00 0.00 C ATOM 95 CG TRP A 7 10.871 2.033 -4.069 1.00 0.00 C ATOM 96 CD1 TRP A 7 10.373 0.778 -4.185 1.00 0.00 C ATOM 97 CD2 TRP A 7 11.056 2.524 -5.430 1.00 0.00 C ATOM 98 NE1 TRP A 7 10.245 0.469 -5.526 1.00 0.00 N ATOM 99 CE2 TRP A 7 10.651 1.511 -6.334 1.00 0.00 C ATOM 100 CE3 TRP A 7 11.530 3.737 -5.962 1.00 0.00 C ATOM 101 CZ2 TRP A 7 10.716 1.697 -7.716 1.00 0.00 C ATOM 102 CZ3 TRP A 7 11.596 3.926 -7.353 1.00 0.00 C ATOM 103 CH2 TRP A 7 11.191 2.907 -8.227 1.00 0.00 C ATOM 0 H TRP A 7 9.643 2.291 -0.890 1.00 0.00 H new ATOM 0 HA TRP A 7 11.901 0.789 -2.147 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.279 3.302 -2.459 1.00 0.00 H new ATOM 0 HB3 TRP A 7 11.965 3.453 -2.912 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.118 0.125 -3.363 1.00 0.00 H new ATOM 0 HE1 TRP A 7 9.893 -0.422 -5.876 1.00 0.00 H new ATOM 0 HE3 TRP A 7 11.845 4.528 -5.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.401 0.910 -8.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 11.961 4.861 -7.751 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.246 3.058 -9.295 1.00 0.00 H new ATOM 114 N PRO A 8 12.433 3.346 -0.140 1.00 0.00 N ATOM 115 CA PRO A 8 13.467 3.915 0.766 1.00 0.00 C ATOM 116 C PRO A 8 13.963 2.851 1.746 1.00 0.00 C ATOM 117 O PRO A 8 15.078 2.905 2.223 1.00 0.00 O ATOM 118 CB PRO A 8 12.733 5.021 1.516 1.00 0.00 C ATOM 119 CG PRO A 8 11.565 5.380 0.654 1.00 0.00 C ATOM 120 CD PRO A 8 11.217 4.166 -0.166 1.00 0.00 C ATOM 0 HA PRO A 8 14.343 4.278 0.228 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.406 4.679 2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 8 13.381 5.882 1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.716 5.685 1.266 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.811 6.222 0.007 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.368 3.630 0.258 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.944 4.440 -1.185 1.00 0.00 H new ATOM 128 N LEU A 9 13.140 1.885 2.050 1.00 0.00 N ATOM 129 CA LEU A 9 13.562 0.818 3.001 1.00 0.00 C ATOM 130 C LEU A 9 14.682 -0.022 2.383 1.00 0.00 C ATOM 131 O LEU A 9 15.757 -0.139 2.936 1.00 0.00 O ATOM 132 CB LEU A 9 12.313 -0.032 3.228 1.00 0.00 C ATOM 133 CG LEU A 9 12.651 -1.197 4.163 1.00 0.00 C ATOM 134 CD1 LEU A 9 11.945 -1.001 5.507 1.00 0.00 C ATOM 135 CD2 LEU A 9 12.186 -2.512 3.532 1.00 0.00 C ATOM 0 H LEU A 9 12.194 1.789 1.681 1.00 0.00 H new ATOM 0 HA LEU A 9 13.948 1.225 3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.519 0.577 3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.941 -0.412 2.277 1.00 0.00 H new ATOM 0 HG LEU A 9 13.729 -1.230 4.321 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.188 -1.832 6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.277 -0.067 5.960 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.867 -0.965 5.350 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.427 -3.340 4.198 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.108 -2.477 3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.691 -2.656 2.577 1.00 0.00 H new ATOM 147 N ALA A 10 14.439 -0.606 1.237 1.00 0.00 N ATOM 148 CA ALA A 10 15.495 -1.437 0.585 1.00 0.00 C ATOM 149 C ALA A 10 16.756 -0.602 0.363 1.00 0.00 C ATOM 150 O ALA A 10 17.863 -1.084 0.495 1.00 0.00 O ATOM 151 CB ALA A 10 14.896 -1.868 -0.754 1.00 0.00 C ATOM 0 H ALA A 10 13.558 -0.544 0.726 1.00 0.00 H new ATOM 0 HA ALA A 10 15.781 -2.294 1.195 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.616 -2.484 -1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.987 -2.442 -0.578 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.658 -0.985 -1.347 1.00 0.00 H new ATOM 157 N LEU A 11 16.591 0.648 0.032 1.00 0.00 N ATOM 158 CA LEU A 11 17.778 1.523 -0.194 1.00 0.00 C ATOM 159 C LEU A 11 18.557 1.686 1.110 1.00 0.00 C ATOM 160 O LEU A 11 19.772 1.638 1.129 1.00 0.00 O ATOM 161 CB LEU A 11 17.205 2.864 -0.653 1.00 0.00 C ATOM 162 CG LEU A 11 16.487 2.682 -1.990 1.00 0.00 C ATOM 163 CD1 LEU A 11 15.753 3.973 -2.356 1.00 0.00 C ATOM 164 CD2 LEU A 11 17.512 2.352 -3.077 1.00 0.00 C ATOM 0 H LEU A 11 15.686 1.103 -0.092 1.00 0.00 H new ATOM 0 HA LEU A 11 18.467 1.108 -0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.512 3.250 0.094 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.005 3.597 -0.755 1.00 0.00 H new ATOM 0 HG LEU A 11 15.768 1.867 -1.908 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.241 3.843 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.023 4.209 -1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.471 4.789 -2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.001 2.222 -4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.231 3.167 -3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.035 1.432 -2.817 1.00 0.00 H new ATOM 176 N GLY A 12 17.866 1.874 2.204 1.00 0.00 N ATOM 177 CA GLY A 12 18.568 2.032 3.509 1.00 0.00 C ATOM 178 C GLY A 12 19.204 0.699 3.907 1.00 0.00 C ATOM 179 O GLY A 12 20.151 0.654 4.666 1.00 0.00 O ATOM 0 H GLY A 12 16.848 1.925 2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.333 2.804 3.432 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.865 2.356 4.276 1.00 0.00 H new ATOM 183 N ALA A 13 18.693 -0.388 3.391 1.00 0.00 N ATOM 184 CA ALA A 13 19.271 -1.720 3.731 1.00 0.00 C ATOM 185 C ALA A 13 20.583 -1.916 2.974 1.00 0.00 C ATOM 186 O ALA A 13 21.555 -2.412 3.509 1.00 0.00 O ATOM 187 CB ALA A 13 18.228 -2.737 3.270 1.00 0.00 C ATOM 0 H ALA A 13 17.901 -0.410 2.749 1.00 0.00 H new ATOM 0 HA ALA A 13 19.490 -1.823 4.794 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.582 -3.745 3.487 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.290 -2.561 3.797 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.067 -2.632 2.197 1.00 0.00 H new ATOM 193 N LEU A 14 20.619 -1.518 1.731 1.00 0.00 N ATOM 194 CA LEU A 14 21.868 -1.667 0.933 1.00 0.00 C ATOM 195 C LEU A 14 22.932 -0.695 1.451 1.00 0.00 C ATOM 196 O LEU A 14 24.112 -0.870 1.217 1.00 0.00 O ATOM 197 CB LEU A 14 21.475 -1.314 -0.504 1.00 0.00 C ATOM 198 CG LEU A 14 20.358 -2.246 -0.979 1.00 0.00 C ATOM 199 CD1 LEU A 14 19.762 -1.710 -2.285 1.00 0.00 C ATOM 200 CD2 LEU A 14 20.928 -3.648 -1.216 1.00 0.00 C ATOM 0 H LEU A 14 19.835 -1.095 1.234 1.00 0.00 H new ATOM 0 HA LEU A 14 22.285 -2.672 1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.143 -0.277 -0.556 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.341 -1.405 -1.160 1.00 0.00 H new ATOM 0 HG LEU A 14 19.579 -2.294 -0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.967 -2.375 -2.622 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.355 -0.713 -2.117 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.540 -1.660 -3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.132 -4.312 -1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.708 -3.600 -1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.350 -4.031 -0.287 1.00 0.00 H new ATOM 212 N LYS A 15 22.523 0.329 2.156 1.00 0.00 N ATOM 213 CA LYS A 15 23.513 1.309 2.690 1.00 0.00 C ATOM 214 C LYS A 15 24.143 0.766 3.975 1.00 0.00 C ATOM 215 O LYS A 15 25.334 0.882 4.191 1.00 0.00 O ATOM 216 CB LYS A 15 22.706 2.576 2.976 1.00 0.00 C ATOM 217 CG LYS A 15 23.645 3.688 3.449 1.00 0.00 C ATOM 218 CD LYS A 15 22.863 4.685 4.307 1.00 0.00 C ATOM 219 CE LYS A 15 22.544 4.051 5.663 1.00 0.00 C ATOM 220 NZ LYS A 15 21.902 5.136 6.455 1.00 0.00 N1+ ATOM 0 H LYS A 15 21.549 0.527 2.384 1.00 0.00 H new ATOM 0 HA LYS A 15 24.328 1.500 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 15 22.176 2.892 2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.952 2.375 3.737 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.468 3.264 4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.085 4.197 2.591 1.00 0.00 H new ATOM 0 HD2 LYS A 15 23.445 5.596 4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.941 4.971 3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 15 21.877 3.196 5.552 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.448 3.688 6.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.654 4.777 7.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.563 5.934 6.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.040 5.457 5.969 1.00 0.00 H new ATOM 234 N ASN A 16 23.355 0.163 4.823 1.00 0.00 N ATOM 235 CA ASN A 16 23.910 -0.401 6.089 1.00 0.00 C ATOM 236 C ASN A 16 24.720 -1.670 5.790 1.00 0.00 C ATOM 237 O ASN A 16 25.346 -2.235 6.667 1.00 0.00 O ATOM 238 CB ASN A 16 22.687 -0.737 6.944 1.00 0.00 C ATOM 239 CG ASN A 16 23.053 -0.630 8.425 1.00 0.00 C ATOM 240 OD1 ASN A 16 23.782 0.258 8.822 1.00 0.00 O ATOM 241 ND2 ASN A 16 22.573 -1.504 9.268 1.00 0.00 N ATOM 0 H ASN A 16 22.351 0.036 4.695 1.00 0.00 H new ATOM 0 HA ASN A 16 24.580 0.295 6.593 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.869 -0.055 6.711 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.337 -1.744 6.717 1.00 0.00 H new ATOM 0 HD21 ASN A 16 22.810 -1.441 10.258 1.00 0.00 H new ATOM 0 HD22 ASN A 16 21.961 -2.250 8.936 1.00 0.00 H new ATOM 248 N LEU A 17 24.712 -2.121 4.561 1.00 0.00 N ATOM 249 CA LEU A 17 25.479 -3.350 4.208 1.00 0.00 C ATOM 250 C LEU A 17 26.959 -3.002 4.006 1.00 0.00 C ATOM 251 O LEU A 17 27.828 -3.555 4.653 1.00 0.00 O ATOM 252 CB LEU A 17 24.832 -3.845 2.903 1.00 0.00 C ATOM 253 CG LEU A 17 25.817 -4.706 2.102 1.00 0.00 C ATOM 254 CD1 LEU A 17 26.295 -5.882 2.958 1.00 0.00 C ATOM 255 CD2 LEU A 17 25.119 -5.241 0.850 1.00 0.00 C ATOM 0 H LEU A 17 24.206 -1.689 3.787 1.00 0.00 H new ATOM 0 HA LEU A 17 25.448 -4.113 4.986 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.938 -4.424 3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.515 -2.993 2.302 1.00 0.00 H new ATOM 0 HG LEU A 17 26.675 -4.098 1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.994 -6.490 2.384 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.792 -5.504 3.851 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.439 -6.491 3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.816 -5.853 0.278 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.260 -5.846 1.142 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.782 -4.406 0.236 1.00 0.00 H new ATOM 267 N ILE A 18 27.250 -2.089 3.117 1.00 0.00 N ATOM 268 CA ILE A 18 28.676 -1.709 2.876 1.00 0.00 C ATOM 269 C ILE A 18 28.809 -0.189 2.745 1.00 0.00 C ATOM 270 O ILE A 18 29.798 0.312 2.245 1.00 0.00 O ATOM 271 CB ILE A 18 29.063 -2.387 1.560 1.00 0.00 C ATOM 272 CG1 ILE A 18 28.032 -2.028 0.489 1.00 0.00 C ATOM 273 CG2 ILE A 18 29.103 -3.907 1.748 1.00 0.00 C ATOM 274 CD1 ILE A 18 28.499 -2.549 -0.870 1.00 0.00 C ATOM 0 H ILE A 18 26.565 -1.591 2.548 1.00 0.00 H new ATOM 0 HA ILE A 18 29.320 -2.019 3.699 1.00 0.00 H new ATOM 0 HB ILE A 18 30.050 -2.043 1.251 1.00 0.00 H new ATOM 0 HG12 ILE A 18 27.064 -2.461 0.742 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.897 -0.947 0.448 1.00 0.00 H new ATOM 0 HG21 ILE A 18 29.379 -4.383 0.807 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.838 -4.160 2.512 1.00 0.00 H new ATOM 0 HG23 ILE A 18 28.120 -4.261 2.059 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.762 -2.292 -1.631 1.00 0.00 H new ATOM 0 HD12 ILE A 18 29.457 -2.095 -1.124 1.00 0.00 H new ATOM 0 HD13 ILE A 18 28.611 -3.632 -0.825 1.00 0.00 H new ATOM 286 N LYS A 19 27.823 0.548 3.182 1.00 0.00 N ATOM 287 CA LYS A 19 27.898 2.035 3.071 1.00 0.00 C ATOM 288 C LYS A 19 27.685 2.676 4.444 1.00 0.00 C ATOM 289 O LYS A 19 27.897 2.051 5.465 1.00 0.00 O ATOM 290 CB LYS A 19 26.768 2.429 2.114 1.00 0.00 C ATOM 291 CG LYS A 19 26.736 1.475 0.913 1.00 0.00 C ATOM 292 CD LYS A 19 26.605 2.280 -0.382 1.00 0.00 C ATOM 293 CE LYS A 19 25.149 2.715 -0.570 1.00 0.00 C ATOM 294 NZ LYS A 19 25.108 4.126 -0.098 1.00 0.00 N1+ ATOM 0 H LYS A 19 26.971 0.186 3.610 1.00 0.00 H new ATOM 0 HA LYS A 19 28.869 2.370 2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.812 2.400 2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.913 3.453 1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.645 0.875 0.889 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.899 0.783 1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 19 27.255 3.154 -0.346 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.928 1.678 -1.231 1.00 0.00 H new ATOM 0 HE2 LYS A 19 24.845 2.638 -1.614 1.00 0.00 H new ATOM 0 HE3 LYS A 19 24.471 2.086 0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 24.220 4.570 -0.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 25.161 4.146 0.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 25.914 4.649 -0.496 1.00 0.00 H new HETATM 308 N NH2 A 20 27.268 3.911 4.514 1.00 0.00 N TER 311 NH2 A 20