USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=4 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+ -166:sc= 0 (180deg=-0.148) USER MOD Single : A 16 HIS : no HE2:sc= -2.36! C(o=-2.4!,f=-4.2!) USER MOD Single : A 19 SER OG : rot -115:sc= 0.875 USER MOD Single : A 20 LYS NZ :NH3+ 161:sc=-0.00834 (180deg=-0.132) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.557 -3.258 -5.624 1.00 0.00 N ATOM 2 CA GLY A 1 -14.482 -2.595 -6.417 1.00 0.00 C ATOM 3 C GLY A 1 -13.185 -3.382 -6.272 1.00 0.00 C ATOM 4 O GLY A 1 -12.286 -2.985 -5.530 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.442 -2.721 -5.723 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.699 -4.227 -5.974 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.281 -3.289 -4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.771 -2.540 -7.467 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.339 -1.571 -6.071 1.00 0.00 H new ATOM 10 N VAL A 2 -13.091 -4.499 -6.986 1.00 0.00 N ATOM 11 CA VAL A 2 -11.896 -5.332 -6.928 1.00 0.00 C ATOM 12 C VAL A 2 -10.649 -4.494 -7.192 1.00 0.00 C ATOM 13 O VAL A 2 -9.766 -4.390 -6.341 1.00 0.00 O ATOM 14 CB VAL A 2 -12.000 -6.455 -7.966 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.618 -7.064 -8.217 1.00 0.00 C ATOM 16 CG2 VAL A 2 -12.948 -7.541 -7.450 1.00 0.00 C ATOM 0 H VAL A 2 -13.822 -4.846 -7.607 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.818 -5.767 -5.931 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.386 -6.044 -8.899 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.700 -7.861 -8.956 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.943 -6.293 -8.589 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.225 -7.472 -7.285 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.022 -8.340 -8.188 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.562 -7.946 -6.514 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.935 -7.111 -7.280 1.00 0.00 H new ATOM 26 N VAL A 3 -10.584 -3.899 -8.377 1.00 0.00 N ATOM 27 CA VAL A 3 -9.440 -3.071 -8.744 1.00 0.00 C ATOM 28 C VAL A 3 -9.179 -2.011 -7.677 1.00 0.00 C ATOM 29 O VAL A 3 -8.031 -1.657 -7.410 1.00 0.00 O ATOM 30 CB VAL A 3 -9.698 -2.391 -10.089 1.00 0.00 C ATOM 31 CG1 VAL A 3 -8.526 -1.466 -10.427 1.00 0.00 C ATOM 32 CG2 VAL A 3 -9.837 -3.456 -11.179 1.00 0.00 C ATOM 0 H VAL A 3 -11.304 -3.973 -9.096 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.562 -3.713 -8.824 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.616 -1.807 -10.031 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.710 -0.981 -11.386 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.425 -0.708 -9.650 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.607 -2.049 -10.486 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.021 -2.973 -12.139 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.918 -4.039 -11.237 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -10.671 -4.115 -10.939 1.00 0.00 H new ATOM 42 N ASP A 4 -10.251 -1.507 -7.075 1.00 0.00 N ATOM 43 CA ASP A 4 -10.126 -0.484 -6.042 1.00 0.00 C ATOM 44 C ASP A 4 -9.509 -1.067 -4.774 1.00 0.00 C ATOM 45 O ASP A 4 -8.641 -0.450 -4.157 1.00 0.00 O ATOM 46 CB ASP A 4 -11.503 0.102 -5.719 1.00 0.00 C ATOM 47 CG ASP A 4 -11.357 1.267 -4.746 1.00 0.00 C ATOM 48 OD1 ASP A 4 -12.360 1.666 -4.177 1.00 0.00 O ATOM 49 OD2 ASP A 4 -10.245 1.743 -4.584 1.00 0.00 O ATOM 0 H ASP A 4 -11.210 -1.787 -7.282 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.473 0.304 -6.418 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -11.988 0.440 -6.635 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.142 -0.667 -5.286 1.00 0.00 H new ATOM 54 N ILE A 5 -9.964 -2.255 -4.389 1.00 0.00 N ATOM 55 CA ILE A 5 -9.449 -2.907 -3.190 1.00 0.00 C ATOM 56 C ILE A 5 -7.923 -2.964 -3.225 1.00 0.00 C ATOM 57 O ILE A 5 -7.268 -2.889 -2.187 1.00 0.00 O ATOM 58 CB ILE A 5 -10.024 -4.324 -3.076 1.00 0.00 C ATOM 59 CG1 ILE A 5 -11.492 -4.240 -2.641 1.00 0.00 C ATOM 60 CG2 ILE A 5 -9.232 -5.124 -2.037 1.00 0.00 C ATOM 61 CD1 ILE A 5 -12.138 -5.624 -2.726 1.00 0.00 C ATOM 0 H ILE A 5 -10.682 -2.782 -4.885 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.755 -2.326 -2.320 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.953 -4.822 -4.043 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.557 -3.860 -1.621 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.030 -3.538 -3.278 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.645 -6.130 -1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.187 -5.183 -2.342 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.299 -4.629 -1.068 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.181 -5.558 -2.416 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.087 -5.987 -3.753 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.607 -6.314 -2.070 1.00 0.00 H new ATOM 73 N LEU A 6 -7.366 -3.096 -4.424 1.00 0.00 N ATOM 74 CA LEU A 6 -5.919 -3.159 -4.577 1.00 0.00 C ATOM 75 C LEU A 6 -5.288 -1.841 -4.148 1.00 0.00 C ATOM 76 O LEU A 6 -4.313 -1.816 -3.398 1.00 0.00 O ATOM 77 CB LEU A 6 -5.553 -3.452 -6.036 1.00 0.00 C ATOM 78 CG LEU A 6 -6.561 -4.432 -6.636 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.046 -4.927 -7.990 1.00 0.00 C ATOM 80 CD2 LEU A 6 -6.744 -5.625 -5.692 1.00 0.00 C ATOM 0 H LEU A 6 -7.890 -3.161 -5.297 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.538 -3.961 -3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.545 -2.526 -6.611 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.548 -3.870 -6.091 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.518 -3.929 -6.772 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.764 -5.626 -8.419 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.919 -4.079 -8.663 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.088 -5.429 -7.854 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.463 -6.322 -6.122 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.788 -6.129 -5.553 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.112 -5.273 -4.728 1.00 0.00 H new ATOM 92 N LYS A 7 -5.859 -0.746 -4.634 1.00 0.00 N ATOM 93 CA LYS A 7 -5.359 0.577 -4.303 1.00 0.00 C ATOM 94 C LYS A 7 -5.395 0.792 -2.794 1.00 0.00 C ATOM 95 O LYS A 7 -4.384 1.126 -2.177 1.00 0.00 O ATOM 96 CB LYS A 7 -6.209 1.657 -4.991 1.00 0.00 C ATOM 97 CG LYS A 7 -6.691 1.188 -6.373 1.00 0.00 C ATOM 98 CD LYS A 7 -5.561 1.356 -7.390 1.00 0.00 C ATOM 99 CE LYS A 7 -5.571 0.189 -8.382 1.00 0.00 C ATOM 100 NZ LYS A 7 -4.773 0.554 -9.587 1.00 0.00 N ATOM 0 H LYS A 7 -6.667 -0.750 -5.257 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.330 0.652 -4.654 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.069 1.900 -4.366 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.624 2.571 -5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.001 0.144 -6.327 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.562 1.766 -6.682 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.679 2.299 -7.924 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.601 1.399 -6.876 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.155 -0.703 -7.914 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.595 -0.049 -8.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.780 -0.238 -10.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.188 1.395 -10.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.793 0.761 -9.305 1.00 0.00 H new ATOM 114 N GLY A 8 -6.571 0.597 -2.207 1.00 0.00 N ATOM 115 CA GLY A 8 -6.734 0.772 -0.770 1.00 0.00 C ATOM 116 C GLY A 8 -5.673 -0.007 -0.006 1.00 0.00 C ATOM 117 O GLY A 8 -5.302 0.356 1.111 1.00 0.00 O ATOM 0 H GLY A 8 -7.419 0.320 -2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.666 1.830 -0.518 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.726 0.436 -0.468 1.00 0.00 H new ATOM 121 N ALA A 9 -5.189 -1.078 -0.617 1.00 0.00 N ATOM 122 CA ALA A 9 -4.165 -1.906 0.008 1.00 0.00 C ATOM 123 C ALA A 9 -2.807 -1.214 -0.052 1.00 0.00 C ATOM 124 O ALA A 9 -1.998 -1.331 0.868 1.00 0.00 O ATOM 125 CB ALA A 9 -4.081 -3.261 -0.699 1.00 0.00 C ATOM 0 H ALA A 9 -5.486 -1.394 -1.540 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.437 -2.059 1.052 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.313 -3.872 -0.225 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.043 -3.768 -0.629 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.827 -3.109 -1.748 1.00 0.00 H new ATOM 131 N ALA A 10 -2.566 -0.490 -1.142 1.00 0.00 N ATOM 132 CA ALA A 10 -1.302 0.217 -1.311 1.00 0.00 C ATOM 133 C ALA A 10 -1.072 1.184 -0.153 1.00 0.00 C ATOM 134 O ALA A 10 0.065 1.425 0.250 1.00 0.00 O ATOM 135 CB ALA A 10 -1.308 0.991 -2.630 1.00 0.00 C ATOM 0 H ALA A 10 -3.223 -0.379 -1.914 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.496 -0.516 -1.325 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.360 1.516 -2.748 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.444 0.296 -3.459 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.125 1.713 -2.624 1.00 0.00 H new ATOM 141 N LYS A 11 -2.160 1.733 0.377 1.00 0.00 N ATOM 142 CA LYS A 11 -2.068 2.670 1.487 1.00 0.00 C ATOM 143 C LYS A 11 -1.540 1.975 2.738 1.00 0.00 C ATOM 144 O LYS A 11 -0.715 2.527 3.467 1.00 0.00 O ATOM 145 CB LYS A 11 -3.437 3.272 1.770 1.00 0.00 C ATOM 146 CG LYS A 11 -3.275 4.643 2.433 1.00 0.00 C ATOM 147 CD LYS A 11 -4.656 5.224 2.744 1.00 0.00 C ATOM 148 CE LYS A 11 -4.496 6.566 3.462 1.00 0.00 C ATOM 149 NZ LYS A 11 -4.056 6.329 4.866 1.00 0.00 N ATOM 0 H LYS A 11 -3.110 1.546 0.057 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.373 3.464 1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.000 3.371 0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.008 2.609 2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.693 4.549 3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.726 5.315 1.774 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.222 5.358 1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.222 4.531 3.367 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.766 7.185 2.940 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.440 7.110 3.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.174 7.202 5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.632 5.572 5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.055 6.047 4.873 1.00 0.00 H new ATOM 163 N ASP A 12 -2.023 0.762 2.982 1.00 0.00 N ATOM 164 CA ASP A 12 -1.595 -0.001 4.150 1.00 0.00 C ATOM 165 C ASP A 12 -0.196 -0.570 3.935 1.00 0.00 C ATOM 166 O ASP A 12 0.689 -0.400 4.774 1.00 0.00 O ATOM 167 CB ASP A 12 -2.578 -1.144 4.414 1.00 0.00 C ATOM 168 CG ASP A 12 -2.269 -1.796 5.757 1.00 0.00 C ATOM 169 OD1 ASP A 12 -1.099 -1.983 6.046 1.00 0.00 O ATOM 170 OD2 ASP A 12 -3.206 -2.098 6.476 1.00 0.00 O ATOM 0 H ASP A 12 -2.706 0.288 2.392 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.574 0.667 5.011 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.600 -0.764 4.411 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.511 -1.884 3.617 1.00 0.00 H new ATOM 175 N ILE A 13 -0.004 -1.246 2.807 1.00 0.00 N ATOM 176 CA ILE A 13 1.292 -1.838 2.493 1.00 0.00 C ATOM 177 C ILE A 13 2.386 -0.776 2.517 1.00 0.00 C ATOM 178 O ILE A 13 3.396 -0.926 3.205 1.00 0.00 O ATOM 179 CB ILE A 13 1.243 -2.489 1.110 1.00 0.00 C ATOM 180 CG1 ILE A 13 0.139 -3.552 1.084 1.00 0.00 C ATOM 181 CG2 ILE A 13 2.590 -3.147 0.806 1.00 0.00 C ATOM 182 CD1 ILE A 13 -0.214 -3.884 -0.368 1.00 0.00 C ATOM 0 H ILE A 13 -0.723 -1.397 2.100 1.00 0.00 H new ATOM 0 HA ILE A 13 1.519 -2.594 3.245 1.00 0.00 H new ATOM 0 HB ILE A 13 1.033 -1.728 0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.472 -4.451 1.603 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -0.744 -3.188 1.610 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.554 -3.611 -0.180 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.376 -2.392 0.824 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.801 -3.908 1.557 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.999 -4.640 -0.388 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.565 -2.983 -0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.670 -4.265 -0.879 1.00 0.00 H new ATOM 194 N ALA A 14 2.178 0.295 1.760 1.00 0.00 N ATOM 195 CA ALA A 14 3.153 1.379 1.701 1.00 0.00 C ATOM 196 C ALA A 14 3.538 1.831 3.106 1.00 0.00 C ATOM 197 O ALA A 14 4.592 2.433 3.309 1.00 0.00 O ATOM 198 CB ALA A 14 2.573 2.561 0.923 1.00 0.00 C ATOM 0 H ALA A 14 1.349 0.436 1.182 1.00 0.00 H new ATOM 0 HA ALA A 14 4.045 1.013 1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.307 3.366 0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.327 2.244 -0.091 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.671 2.917 1.421 1.00 0.00 H new ATOM 204 N GLY A 15 2.673 1.540 4.072 1.00 0.00 N ATOM 205 CA GLY A 15 2.930 1.922 5.457 1.00 0.00 C ATOM 206 C GLY A 15 4.262 1.365 5.945 1.00 0.00 C ATOM 207 O GLY A 15 5.156 2.119 6.330 1.00 0.00 O ATOM 0 H GLY A 15 1.794 1.045 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.934 3.009 5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.125 1.555 6.093 1.00 0.00 H new ATOM 211 N HIS A 16 4.388 0.042 5.934 1.00 0.00 N ATOM 212 CA HIS A 16 5.617 -0.601 6.386 1.00 0.00 C ATOM 213 C HIS A 16 6.758 -0.340 5.404 1.00 0.00 C ATOM 214 O HIS A 16 7.931 -0.462 5.755 1.00 0.00 O ATOM 215 CB HIS A 16 5.395 -2.110 6.537 1.00 0.00 C ATOM 216 CG HIS A 16 5.397 -2.767 5.182 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.568 -3.015 4.484 1.00 0.00 N ATOM 218 CD2 HIS A 16 4.380 -3.236 4.388 1.00 0.00 C ATOM 219 CE1 HIS A 16 6.231 -3.609 3.325 1.00 0.00 C ATOM 220 NE2 HIS A 16 4.909 -3.767 3.216 1.00 0.00 N ATOM 0 H HIS A 16 3.661 -0.601 5.620 1.00 0.00 H new ATOM 0 HA HIS A 16 5.889 -0.179 7.353 1.00 0.00 H new ATOM 0 HB2 HIS A 16 6.178 -2.541 7.161 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.447 -2.298 7.041 1.00 0.00 H new ATOM 0 HD1 HIS A 16 7.513 -2.788 4.793 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.329 -3.198 4.635 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.942 -3.920 2.574 1.00 0.00 H new ATOM 228 N LEU A 17 6.405 0.021 4.175 1.00 0.00 N ATOM 229 CA LEU A 17 7.407 0.297 3.154 1.00 0.00 C ATOM 230 C LEU A 17 8.148 1.591 3.482 1.00 0.00 C ATOM 231 O LEU A 17 9.360 1.586 3.698 1.00 0.00 O ATOM 232 CB LEU A 17 6.726 0.416 1.782 1.00 0.00 C ATOM 233 CG LEU A 17 7.719 0.103 0.659 1.00 0.00 C ATOM 234 CD1 LEU A 17 8.882 1.090 0.734 1.00 0.00 C ATOM 235 CD2 LEU A 17 8.242 -1.336 0.791 1.00 0.00 C ATOM 0 H LEU A 17 5.440 0.129 3.864 1.00 0.00 H new ATOM 0 HA LEU A 17 8.126 -0.522 3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.880 -0.270 1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.328 1.423 1.653 1.00 0.00 H new ATOM 0 HG LEU A 17 7.216 0.198 -0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.594 0.874 -0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.505 2.106 0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.378 0.995 1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.947 -1.542 -0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.744 -1.454 1.751 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.407 -2.034 0.730 1.00 0.00 H new ATOM 247 N ALA A 18 7.411 2.697 3.520 1.00 0.00 N ATOM 248 CA ALA A 18 8.009 3.991 3.825 1.00 0.00 C ATOM 249 C ALA A 18 8.769 3.931 5.147 1.00 0.00 C ATOM 250 O ALA A 18 9.577 4.807 5.450 1.00 0.00 O ATOM 251 CB ALA A 18 6.919 5.062 3.910 1.00 0.00 C ATOM 0 H ALA A 18 6.407 2.723 3.345 1.00 0.00 H new ATOM 0 HA ALA A 18 8.708 4.245 3.028 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.373 6.026 4.138 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.395 5.124 2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.211 4.799 4.696 1.00 0.00 H new ATOM 257 N SER A 19 8.502 2.890 5.930 1.00 0.00 N ATOM 258 CA SER A 19 9.164 2.725 7.218 1.00 0.00 C ATOM 259 C SER A 19 10.666 2.535 7.029 1.00 0.00 C ATOM 260 O SER A 19 11.468 3.026 7.824 1.00 0.00 O ATOM 261 CB SER A 19 8.583 1.517 7.952 1.00 0.00 C ATOM 262 OG SER A 19 9.266 0.341 7.535 1.00 0.00 O ATOM 0 H SER A 19 7.836 2.153 5.697 1.00 0.00 H new ATOM 0 HA SER A 19 8.996 3.625 7.810 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.685 1.648 9.029 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.517 1.427 7.741 1.00 0.00 H new ATOM 0 HG SER A 19 8.643 -0.248 7.061 1.00 0.00 H new ATOM 268 N LYS A 20 11.041 1.818 5.975 1.00 0.00 N ATOM 269 CA LYS A 20 12.445 1.570 5.693 1.00 0.00 C ATOM 270 C LYS A 20 13.118 2.851 5.204 1.00 0.00 C ATOM 271 O LYS A 20 14.312 3.061 5.417 1.00 0.00 O ATOM 272 CB LYS A 20 12.570 0.427 4.666 1.00 0.00 C ATOM 273 CG LYS A 20 13.268 0.905 3.389 1.00 0.00 C ATOM 274 CD LYS A 20 14.792 0.870 3.580 1.00 0.00 C ATOM 275 CE LYS A 20 15.332 -0.500 3.160 1.00 0.00 C ATOM 276 NZ LYS A 20 15.373 -0.582 1.673 1.00 0.00 N ATOM 0 H LYS A 20 10.393 1.401 5.306 1.00 0.00 H new ATOM 0 HA LYS A 20 12.956 1.262 6.605 1.00 0.00 H new ATOM 0 HB2 LYS A 20 13.131 -0.399 5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.579 0.045 4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.984 0.270 2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.947 1.918 3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 20 15.261 1.654 2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.042 1.067 4.622 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.330 -0.651 3.571 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.699 -1.291 3.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.017 -1.346 1.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.419 -0.779 1.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.712 0.321 1.285 1.00 0.00 H new ATOM 290 N VAL A 21 12.336 3.701 4.554 1.00 0.00 N ATOM 291 CA VAL A 21 12.854 4.963 4.040 1.00 0.00 C ATOM 292 C VAL A 21 13.253 5.885 5.186 1.00 0.00 C ATOM 293 O VAL A 21 13.985 6.855 4.990 1.00 0.00 O ATOM 294 CB VAL A 21 11.803 5.646 3.176 1.00 0.00 C ATOM 295 CG1 VAL A 21 12.347 6.980 2.663 1.00 0.00 C ATOM 296 CG2 VAL A 21 11.454 4.746 1.989 1.00 0.00 C ATOM 0 H VAL A 21 11.345 3.542 4.370 1.00 0.00 H new ATOM 0 HA VAL A 21 13.736 4.752 3.436 1.00 0.00 H new ATOM 0 HB VAL A 21 10.908 5.826 3.771 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.593 7.467 2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.593 7.622 3.509 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.244 6.803 2.069 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.701 5.235 1.370 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.350 4.564 1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.062 3.797 2.355 1.00 0.00 H new ATOM 306 N MET A 22 12.766 5.573 6.383 1.00 0.00 N ATOM 307 CA MET A 22 13.072 6.375 7.566 1.00 0.00 C ATOM 308 C MET A 22 13.689 5.503 8.655 1.00 0.00 C ATOM 309 O MET A 22 14.814 5.749 9.090 1.00 0.00 O ATOM 310 CB MET A 22 11.795 7.029 8.097 1.00 0.00 C ATOM 311 CG MET A 22 12.151 8.041 9.189 1.00 0.00 C ATOM 312 SD MET A 22 13.012 9.451 8.447 1.00 0.00 S ATOM 313 CE MET A 22 11.552 10.481 8.154 1.00 0.00 C ATOM 0 H MET A 22 12.159 4.773 6.561 1.00 0.00 H new ATOM 0 HA MET A 22 13.786 7.149 7.285 1.00 0.00 H new ATOM 0 HB2 MET A 22 11.265 7.527 7.285 1.00 0.00 H new ATOM 0 HB3 MET A 22 11.124 6.268 8.497 1.00 0.00 H new ATOM 0 HG2 MET A 22 11.247 8.379 9.696 1.00 0.00 H new ATOM 0 HG3 MET A 22 12.782 7.571 9.943 1.00 0.00 H new ATOM 0 HE1 MET A 22 11.856 11.420 7.692 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.864 9.957 7.491 1.00 0.00 H new ATOM 0 HE3 MET A 22 11.056 10.687 9.102 1.00 0.00 H new HETATM 323 N NH2 A 23 13.014 4.490 9.124 1.00 0.00 N TER 326 NH2 A 23