USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 172 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= -0.0132 (180deg=-0.669) USER MOD Single : A 16 HIS : no HD1:sc= -4.05! C(o=-4!,f=-7.2!) USER MOD Single : A 19 SER OG : rot -68:sc= 0.623 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.135 -2.017 -4.938 1.00 0.00 N ATOM 2 CA GLY A 1 -14.981 -1.519 -5.739 1.00 0.00 C ATOM 3 C GLY A 1 -13.826 -2.510 -5.639 1.00 0.00 C ATOM 4 O GLY A 1 -12.818 -2.241 -4.986 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.922 -1.341 -5.006 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.439 -2.941 -5.305 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.850 -2.117 -3.943 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.276 -1.392 -6.781 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.667 -0.541 -5.375 1.00 0.00 H new ATOM 10 N VAL A 2 -13.980 -3.657 -6.293 1.00 0.00 N ATOM 11 CA VAL A 2 -12.943 -4.684 -6.272 1.00 0.00 C ATOM 12 C VAL A 2 -11.598 -4.091 -6.682 1.00 0.00 C ATOM 13 O VAL A 2 -10.643 -4.099 -5.906 1.00 0.00 O ATOM 14 CB VAL A 2 -13.325 -5.819 -7.228 1.00 0.00 C ATOM 15 CG1 VAL A 2 -12.096 -6.681 -7.530 1.00 0.00 C ATOM 16 CG2 VAL A 2 -14.408 -6.686 -6.581 1.00 0.00 C ATOM 0 H VAL A 2 -14.806 -3.898 -6.840 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.855 -5.077 -5.259 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.702 -5.393 -8.158 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.374 -7.486 -8.210 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.325 -6.065 -7.993 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.713 -7.106 -6.602 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.681 -7.494 -7.260 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.029 -7.107 -5.650 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.286 -6.075 -6.372 1.00 0.00 H new ATOM 26 N VAL A 3 -11.534 -3.578 -7.905 1.00 0.00 N ATOM 27 CA VAL A 3 -10.303 -2.983 -8.411 1.00 0.00 C ATOM 28 C VAL A 3 -9.774 -1.935 -7.437 1.00 0.00 C ATOM 29 O VAL A 3 -8.563 -1.771 -7.283 1.00 0.00 O ATOM 30 CB VAL A 3 -10.561 -2.334 -9.772 1.00 0.00 C ATOM 31 CG1 VAL A 3 -9.288 -1.640 -10.258 1.00 0.00 C ATOM 32 CG2 VAL A 3 -10.968 -3.414 -10.779 1.00 0.00 C ATOM 0 H VAL A 3 -12.315 -3.562 -8.561 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.557 -3.770 -8.518 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.361 -1.599 -9.679 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.473 -1.178 -11.228 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.995 -0.873 -9.541 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.487 -2.373 -10.352 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.153 -2.955 -11.750 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.166 -4.147 -10.871 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.875 -3.910 -10.434 1.00 0.00 H new ATOM 42 N ASP A 4 -10.689 -1.228 -6.783 1.00 0.00 N ATOM 43 CA ASP A 4 -10.304 -0.197 -5.826 1.00 0.00 C ATOM 44 C ASP A 4 -9.683 -0.819 -4.578 1.00 0.00 C ATOM 45 O ASP A 4 -8.665 -0.342 -4.076 1.00 0.00 O ATOM 46 CB ASP A 4 -11.530 0.629 -5.429 1.00 0.00 C ATOM 47 CG ASP A 4 -11.090 1.916 -4.740 1.00 0.00 C ATOM 48 OD1 ASP A 4 -11.461 2.976 -5.217 1.00 0.00 O ATOM 49 OD2 ASP A 4 -10.389 1.824 -3.747 1.00 0.00 O ATOM 0 H ASP A 4 -11.695 -1.348 -6.897 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.564 0.449 -6.299 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.122 0.864 -6.313 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.169 0.050 -4.762 1.00 0.00 H new ATOM 54 N ILE A 5 -10.304 -1.883 -4.079 1.00 0.00 N ATOM 55 CA ILE A 5 -9.804 -2.557 -2.886 1.00 0.00 C ATOM 56 C ILE A 5 -8.323 -2.903 -3.040 1.00 0.00 C ATOM 57 O ILE A 5 -7.567 -2.866 -2.070 1.00 0.00 O ATOM 58 CB ILE A 5 -10.619 -3.829 -2.623 1.00 0.00 C ATOM 59 CG1 ILE A 5 -11.989 -3.439 -2.057 1.00 0.00 C ATOM 60 CG2 ILE A 5 -9.886 -4.716 -1.613 1.00 0.00 C ATOM 61 CD1 ILE A 5 -12.904 -4.666 -2.021 1.00 0.00 C ATOM 0 H ILE A 5 -11.148 -2.295 -4.478 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.911 -1.882 -2.037 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.746 -4.378 -3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.875 -3.030 -1.053 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.437 -2.658 -2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.470 -5.618 -1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.909 -4.990 -2.011 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.756 -4.172 -0.678 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.876 -4.383 -1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.030 -5.056 -3.031 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.458 -5.434 -1.388 1.00 0.00 H new ATOM 73 N LEU A 6 -7.916 -3.237 -4.260 1.00 0.00 N ATOM 74 CA LEU A 6 -6.522 -3.582 -4.516 1.00 0.00 C ATOM 75 C LEU A 6 -5.622 -2.401 -4.180 1.00 0.00 C ATOM 76 O LEU A 6 -4.622 -2.543 -3.477 1.00 0.00 O ATOM 77 CB LEU A 6 -6.333 -3.966 -5.987 1.00 0.00 C ATOM 78 CG LEU A 6 -7.538 -4.775 -6.470 1.00 0.00 C ATOM 79 CD1 LEU A 6 -7.223 -5.392 -7.834 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.844 -5.889 -5.464 1.00 0.00 C ATOM 0 H LEU A 6 -8.523 -3.276 -5.079 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.253 -4.431 -3.887 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.219 -3.069 -6.595 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.420 -4.550 -6.106 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.404 -4.119 -6.558 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.081 -5.969 -8.179 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.006 -4.600 -8.550 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.357 -6.048 -7.745 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.703 -6.465 -5.809 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.979 -6.546 -5.374 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.068 -5.450 -4.492 1.00 0.00 H new ATOM 92 N LYS A 7 -5.993 -1.236 -4.690 1.00 0.00 N ATOM 93 CA LYS A 7 -5.229 -0.022 -4.447 1.00 0.00 C ATOM 94 C LYS A 7 -5.009 0.169 -2.951 1.00 0.00 C ATOM 95 O LYS A 7 -3.893 0.435 -2.504 1.00 0.00 O ATOM 96 CB LYS A 7 -5.974 1.198 -5.013 1.00 0.00 C ATOM 97 CG LYS A 7 -6.722 0.842 -6.306 1.00 0.00 C ATOM 98 CD LYS A 7 -5.736 0.815 -7.474 1.00 0.00 C ATOM 99 CE LYS A 7 -6.076 -0.339 -8.422 1.00 0.00 C ATOM 100 NZ LYS A 7 -5.397 -0.123 -9.730 1.00 0.00 N ATOM 0 H LYS A 7 -6.819 -1.106 -5.275 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.264 -0.116 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.681 1.572 -4.272 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.264 2.001 -5.210 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.207 -0.129 -6.203 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.508 1.572 -6.497 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.772 1.762 -8.013 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.719 0.701 -7.099 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.758 -1.287 -7.987 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.155 -0.400 -8.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.627 -0.906 -10.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.721 0.774 -10.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.368 -0.085 -9.585 1.00 0.00 H new ATOM 114 N GLY A 8 -6.083 0.033 -2.188 1.00 0.00 N ATOM 115 CA GLY A 8 -6.007 0.193 -0.740 1.00 0.00 C ATOM 116 C GLY A 8 -4.873 -0.643 -0.162 1.00 0.00 C ATOM 117 O GLY A 8 -4.336 -0.330 0.901 1.00 0.00 O ATOM 0 H GLY A 8 -7.014 -0.187 -2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.853 1.243 -0.493 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.952 -0.105 -0.287 1.00 0.00 H new ATOM 121 N ALA A 9 -4.515 -1.705 -0.870 1.00 0.00 N ATOM 122 CA ALA A 9 -3.441 -2.585 -0.422 1.00 0.00 C ATOM 123 C ALA A 9 -2.083 -1.929 -0.650 1.00 0.00 C ATOM 124 O ALA A 9 -1.200 -1.995 0.205 1.00 0.00 O ATOM 125 CB ALA A 9 -3.504 -3.913 -1.179 1.00 0.00 C ATOM 0 H ALA A 9 -4.948 -1.978 -1.752 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.568 -2.770 0.645 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.699 -4.564 -0.839 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.464 -4.394 -0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.394 -3.728 -2.248 1.00 0.00 H new ATOM 131 N ALA A 10 -1.921 -1.296 -1.809 1.00 0.00 N ATOM 132 CA ALA A 10 -0.665 -0.632 -2.136 1.00 0.00 C ATOM 133 C ALA A 10 -0.310 0.401 -1.071 1.00 0.00 C ATOM 134 O ALA A 10 0.864 0.640 -0.791 1.00 0.00 O ATOM 135 CB ALA A 10 -0.776 0.056 -3.499 1.00 0.00 C ATOM 0 H ALA A 10 -2.638 -1.230 -2.531 1.00 0.00 H new ATOM 0 HA ALA A 10 0.122 -1.385 -2.172 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.167 0.550 -3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.998 -0.687 -4.265 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.575 0.796 -3.469 1.00 0.00 H new ATOM 141 N LYS A 11 -1.333 1.010 -0.481 1.00 0.00 N ATOM 142 CA LYS A 11 -1.122 2.013 0.550 1.00 0.00 C ATOM 143 C LYS A 11 -0.519 1.379 1.800 1.00 0.00 C ATOM 144 O LYS A 11 0.505 1.836 2.308 1.00 0.00 O ATOM 145 CB LYS A 11 -2.448 2.680 0.891 1.00 0.00 C ATOM 146 CG LYS A 11 -2.213 4.129 1.331 1.00 0.00 C ATOM 147 CD LYS A 11 -1.256 4.157 2.526 1.00 0.00 C ATOM 148 CE LYS A 11 -1.390 5.492 3.260 1.00 0.00 C ATOM 149 NZ LYS A 11 -1.533 6.595 2.266 1.00 0.00 N ATOM 0 H LYS A 11 -2.312 0.826 -0.700 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.425 2.763 0.175 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.108 2.658 0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.948 2.127 1.686 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.797 4.707 0.506 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.161 4.596 1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.481 3.334 3.204 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.230 4.019 2.186 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.256 5.470 3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.515 5.664 3.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.287 7.501 2.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.896 6.423 1.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.516 6.632 1.927 1.00 0.00 H new ATOM 163 N ASP A 12 -1.159 0.322 2.289 1.00 0.00 N ATOM 164 CA ASP A 12 -0.677 -0.369 3.479 1.00 0.00 C ATOM 165 C ASP A 12 0.717 -0.938 3.239 1.00 0.00 C ATOM 166 O ASP A 12 1.648 -0.670 4.000 1.00 0.00 O ATOM 167 CB ASP A 12 -1.636 -1.501 3.850 1.00 0.00 C ATOM 168 CG ASP A 12 -1.267 -2.071 5.215 1.00 0.00 C ATOM 169 OD1 ASP A 12 -2.167 -2.276 6.012 1.00 0.00 O ATOM 170 OD2 ASP A 12 -0.089 -2.292 5.444 1.00 0.00 O ATOM 0 H ASP A 12 -2.007 -0.073 1.883 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.628 0.348 4.299 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.661 -1.130 3.867 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.594 -2.286 3.095 1.00 0.00 H new ATOM 175 N ILE A 13 0.855 -1.723 2.177 1.00 0.00 N ATOM 176 CA ILE A 13 2.141 -2.324 1.844 1.00 0.00 C ATOM 177 C ILE A 13 3.225 -1.254 1.759 1.00 0.00 C ATOM 178 O ILE A 13 4.263 -1.354 2.412 1.00 0.00 O ATOM 179 CB ILE A 13 2.043 -3.058 0.506 1.00 0.00 C ATOM 180 CG1 ILE A 13 0.956 -4.134 0.591 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.387 -3.716 0.182 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.548 -4.558 -0.821 1.00 0.00 C ATOM 0 H ILE A 13 0.098 -1.957 1.535 1.00 0.00 H new ATOM 0 HA ILE A 13 2.404 -3.033 2.629 1.00 0.00 H new ATOM 0 HB ILE A 13 1.789 -2.346 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.324 -4.995 1.149 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.091 -3.750 1.132 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.316 -4.239 -0.772 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.161 -2.951 0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.643 -4.427 0.967 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.225 -5.324 -0.762 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.163 -3.694 -1.363 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.415 -4.958 -1.346 1.00 0.00 H new ATOM 194 N ALA A 14 2.973 -0.231 0.950 1.00 0.00 N ATOM 195 CA ALA A 14 3.934 0.855 0.785 1.00 0.00 C ATOM 196 C ALA A 14 3.988 1.721 2.040 1.00 0.00 C ATOM 197 O ALA A 14 4.972 2.420 2.280 1.00 0.00 O ATOM 198 CB ALA A 14 3.543 1.719 -0.415 1.00 0.00 C ATOM 0 H ALA A 14 2.119 -0.130 0.402 1.00 0.00 H new ATOM 0 HA ALA A 14 4.919 0.420 0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.265 2.527 -0.532 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.535 1.107 -1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.551 2.139 -0.253 1.00 0.00 H new ATOM 204 N GLY A 15 2.925 1.669 2.836 1.00 0.00 N ATOM 205 CA GLY A 15 2.865 2.456 4.063 1.00 0.00 C ATOM 206 C GLY A 15 3.939 2.011 5.050 1.00 0.00 C ATOM 207 O GLY A 15 4.800 2.799 5.442 1.00 0.00 O ATOM 0 H GLY A 15 2.100 1.096 2.656 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.996 3.512 3.829 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.881 2.351 4.519 1.00 0.00 H new ATOM 211 N HIS A 16 3.880 0.746 5.452 1.00 0.00 N ATOM 212 CA HIS A 16 4.853 0.208 6.396 1.00 0.00 C ATOM 213 C HIS A 16 6.244 0.163 5.770 1.00 0.00 C ATOM 214 O HIS A 16 7.245 0.013 6.471 1.00 0.00 O ATOM 215 CB HIS A 16 4.436 -1.200 6.830 1.00 0.00 C ATOM 216 CG HIS A 16 4.600 -2.153 5.677 1.00 0.00 C ATOM 217 ND1 HIS A 16 5.846 -2.529 5.200 1.00 0.00 N ATOM 218 CD2 HIS A 16 3.685 -2.815 4.896 1.00 0.00 C ATOM 219 CE1 HIS A 16 5.650 -3.382 4.177 1.00 0.00 C ATOM 220 NE2 HIS A 16 4.350 -3.590 3.949 1.00 0.00 N ATOM 0 H HIS A 16 3.174 0.078 5.142 1.00 0.00 H new ATOM 0 HA HIS A 16 4.884 0.861 7.268 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.044 -1.526 7.674 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.399 -1.196 7.167 1.00 0.00 H new ATOM 0 HD2 HIS A 16 2.612 -2.745 5.000 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.446 -3.842 3.610 1.00 0.00 H new ATOM 0 HE2 HIS A 16 3.934 -4.188 3.235 1.00 0.00 H new ATOM 228 N LEU A 17 6.298 0.292 4.450 1.00 0.00 N ATOM 229 CA LEU A 17 7.572 0.264 3.740 1.00 0.00 C ATOM 230 C LEU A 17 8.347 1.554 3.994 1.00 0.00 C ATOM 231 O LEU A 17 9.436 1.533 4.569 1.00 0.00 O ATOM 232 CB LEU A 17 7.320 0.095 2.234 1.00 0.00 C ATOM 233 CG LEU A 17 8.536 -0.539 1.555 1.00 0.00 C ATOM 234 CD1 LEU A 17 9.752 0.355 1.778 1.00 0.00 C ATOM 235 CD2 LEU A 17 8.799 -1.941 2.129 1.00 0.00 C ATOM 0 H LEU A 17 5.481 0.416 3.852 1.00 0.00 H new ATOM 0 HA LEU A 17 8.162 -0.577 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.441 -0.529 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.109 1.065 1.783 1.00 0.00 H new ATOM 0 HG LEU A 17 8.344 -0.637 0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.623 -0.089 1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.564 1.339 1.349 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.939 0.455 2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.667 -2.379 1.636 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.989 -1.866 3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.928 -2.573 1.959 1.00 0.00 H new ATOM 247 N ALA A 18 7.779 2.675 3.561 1.00 0.00 N ATOM 248 CA ALA A 18 8.426 3.968 3.745 1.00 0.00 C ATOM 249 C ALA A 18 8.780 4.188 5.213 1.00 0.00 C ATOM 250 O ALA A 18 9.581 5.062 5.545 1.00 0.00 O ATOM 251 CB ALA A 18 7.498 5.087 3.269 1.00 0.00 C ATOM 0 H ALA A 18 6.878 2.714 3.084 1.00 0.00 H new ATOM 0 HA ALA A 18 9.344 3.981 3.157 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.988 6.050 3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.271 4.946 2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.573 5.063 3.846 1.00 0.00 H new ATOM 257 N SER A 19 8.177 3.389 6.087 1.00 0.00 N ATOM 258 CA SER A 19 8.435 3.504 7.518 1.00 0.00 C ATOM 259 C SER A 19 9.903 3.227 7.824 1.00 0.00 C ATOM 260 O SER A 19 10.531 3.943 8.604 1.00 0.00 O ATOM 261 CB SER A 19 7.558 2.515 8.287 1.00 0.00 C ATOM 262 OG SER A 19 8.179 1.237 8.285 1.00 0.00 O ATOM 0 H SER A 19 7.511 2.660 5.832 1.00 0.00 H new ATOM 0 HA SER A 19 8.197 4.521 7.829 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.413 2.860 9.311 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.571 2.453 7.828 1.00 0.00 H new ATOM 0 HG SER A 19 8.174 0.872 7.375 1.00 0.00 H new ATOM 268 N LYS A 20 10.445 2.182 7.207 1.00 0.00 N ATOM 269 CA LYS A 20 11.838 1.818 7.420 1.00 0.00 C ATOM 270 C LYS A 20 12.760 2.844 6.770 1.00 0.00 C ATOM 271 O LYS A 20 13.882 3.067 7.225 1.00 0.00 O ATOM 272 CB LYS A 20 12.086 0.399 6.870 1.00 0.00 C ATOM 273 CG LYS A 20 13.141 0.421 5.762 1.00 0.00 C ATOM 274 CD LYS A 20 14.549 0.485 6.378 1.00 0.00 C ATOM 275 CE LYS A 20 15.182 -0.909 6.370 1.00 0.00 C ATOM 276 NZ LYS A 20 16.558 -0.832 6.937 1.00 0.00 N ATOM 0 H LYS A 20 9.942 1.576 6.559 1.00 0.00 H new ATOM 0 HA LYS A 20 12.058 1.815 8.488 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.414 -0.256 7.677 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.154 -0.014 6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.047 -0.470 5.141 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.980 1.281 5.112 1.00 0.00 H new ATOM 0 HD2 LYS A 20 15.171 1.180 5.815 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.493 0.863 7.399 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.574 -1.600 6.955 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.217 -1.298 5.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.989 -1.778 6.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.135 -0.186 6.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.512 -0.478 7.914 1.00 0.00 H new ATOM 290 N VAL A 21 12.275 3.464 5.704 1.00 0.00 N ATOM 291 CA VAL A 21 13.056 4.468 4.991 1.00 0.00 C ATOM 292 C VAL A 21 13.165 5.747 5.812 1.00 0.00 C ATOM 293 O VAL A 21 14.020 6.594 5.551 1.00 0.00 O ATOM 294 CB VAL A 21 12.409 4.775 3.648 1.00 0.00 C ATOM 295 CG1 VAL A 21 13.187 5.888 2.944 1.00 0.00 C ATOM 296 CG2 VAL A 21 12.419 3.516 2.778 1.00 0.00 C ATOM 0 H VAL A 21 11.348 3.292 5.314 1.00 0.00 H new ATOM 0 HA VAL A 21 14.058 4.071 4.827 1.00 0.00 H new ATOM 0 HB VAL A 21 11.381 5.099 3.808 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.721 6.106 1.983 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.178 6.785 3.563 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.216 5.567 2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.956 3.735 1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 21 13.447 3.191 2.620 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.861 2.724 3.278 1.00 0.00 H new ATOM 306 N MET A 22 12.293 5.881 6.808 1.00 0.00 N ATOM 307 CA MET A 22 12.297 7.061 7.668 1.00 0.00 C ATOM 308 C MET A 22 12.889 6.726 9.033 1.00 0.00 C ATOM 309 O MET A 22 13.851 7.359 9.470 1.00 0.00 O ATOM 310 CB MET A 22 10.869 7.581 7.844 1.00 0.00 C ATOM 311 CG MET A 22 10.887 8.839 8.715 1.00 0.00 C ATOM 312 SD MET A 22 9.295 9.690 8.579 1.00 0.00 S ATOM 313 CE MET A 22 9.732 10.770 7.195 1.00 0.00 C ATOM 0 H MET A 22 11.578 5.191 7.039 1.00 0.00 H new ATOM 0 HA MET A 22 12.910 7.830 7.197 1.00 0.00 H new ATOM 0 HB2 MET A 22 10.430 7.805 6.872 1.00 0.00 H new ATOM 0 HB3 MET A 22 10.246 6.815 8.306 1.00 0.00 H new ATOM 0 HG2 MET A 22 11.081 8.572 9.754 1.00 0.00 H new ATOM 0 HG3 MET A 22 11.693 9.501 8.400 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.878 11.396 6.938 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.573 11.402 7.478 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.009 10.163 6.333 1.00 0.00 H new HETATM 323 N NH2 A 23 12.368 5.760 9.737 1.00 0.00 N TER 326 NH2 A 23