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+ -160:sc= -0.093 (180deg=-0.736) USER MOD Single : A 16 HIS : no HE2:sc= -4.17! C(o=-4.2!,f=-7.3!) USER MOD Single : A 19 SER OG : rot -71:sc= 0.816 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -1.41 (180deg=-1.69!) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.226 -0.099 -4.912 1.00 0.00 N ATOM 2 CA GLY A 1 -14.454 -0.157 -6.185 1.00 0.00 C ATOM 3 C GLY A 1 -13.473 -1.324 -6.132 1.00 0.00 C ATOM 4 O GLY A 1 -12.499 -1.295 -5.382 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.895 0.696 -4.948 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.751 -0.987 -4.784 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.572 0.035 -4.115 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.133 -0.277 -7.029 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.915 0.778 -6.339 1.00 0.00 H new ATOM 10 N VAL A 2 -13.737 -2.349 -6.934 1.00 0.00 N ATOM 11 CA VAL A 2 -12.869 -3.522 -6.970 1.00 0.00 C ATOM 12 C VAL A 2 -11.419 -3.104 -7.199 1.00 0.00 C ATOM 13 O VAL A 2 -10.550 -3.359 -6.364 1.00 0.00 O ATOM 14 CB VAL A 2 -13.321 -4.466 -8.090 1.00 0.00 C ATOM 15 CG1 VAL A 2 -12.201 -5.456 -8.421 1.00 0.00 C ATOM 16 CG2 VAL A 2 -14.563 -5.237 -7.634 1.00 0.00 C ATOM 0 H VAL A 2 -14.538 -2.393 -7.564 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.937 -4.038 -6.012 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.557 -3.881 -8.979 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.529 -6.124 -9.218 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.317 -4.909 -8.747 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.959 -6.041 -7.534 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.886 -5.909 -8.429 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.324 -5.817 -6.743 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.364 -4.534 -7.405 1.00 0.00 H new ATOM 26 N VAL A 3 -11.166 -2.465 -8.335 1.00 0.00 N ATOM 27 CA VAL A 3 -9.819 -2.018 -8.668 1.00 0.00 C ATOM 28 C VAL A 3 -9.225 -1.194 -7.529 1.00 0.00 C ATOM 29 O VAL A 3 -8.024 -1.255 -7.266 1.00 0.00 O ATOM 30 CB VAL A 3 -9.849 -1.178 -9.946 1.00 0.00 C ATOM 31 CG1 VAL A 3 -8.446 -0.644 -10.241 1.00 0.00 C ATOM 32 CG2 VAL A 3 -10.319 -2.048 -11.114 1.00 0.00 C ATOM 0 H VAL A 3 -11.872 -2.246 -9.038 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.195 -2.898 -8.825 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.535 -0.341 -9.815 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.468 -0.046 -11.152 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.110 -0.026 -9.409 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.759 -1.480 -10.373 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.341 -1.452 -12.026 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.632 -2.884 -11.244 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.319 -2.429 -10.905 1.00 0.00 H new ATOM 42 N ASP A 4 -10.073 -0.420 -6.859 1.00 0.00 N ATOM 43 CA ASP A 4 -9.619 0.416 -5.753 1.00 0.00 C ATOM 44 C ASP A 4 -9.225 -0.440 -4.552 1.00 0.00 C ATOM 45 O ASP A 4 -8.199 -0.197 -3.916 1.00 0.00 O ATOM 46 CB ASP A 4 -10.726 1.390 -5.345 1.00 0.00 C ATOM 47 CG ASP A 4 -10.245 2.275 -4.199 1.00 0.00 C ATOM 48 OD1 ASP A 4 -9.116 2.732 -4.264 1.00 0.00 O ATOM 49 OD2 ASP A 4 -11.013 2.482 -3.274 1.00 0.00 O ATOM 0 H ASP A 4 -11.071 -0.354 -7.060 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.745 0.976 -6.085 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -11.011 2.007 -6.197 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.614 0.837 -5.040 1.00 0.00 H new ATOM 54 N ILE A 5 -10.045 -1.439 -4.244 1.00 0.00 N ATOM 55 CA ILE A 5 -9.770 -2.320 -3.114 1.00 0.00 C ATOM 56 C ILE A 5 -8.351 -2.878 -3.200 1.00 0.00 C ATOM 57 O ILE A 5 -7.676 -3.038 -2.182 1.00 0.00 O ATOM 58 CB ILE A 5 -10.784 -3.470 -3.088 1.00 0.00 C ATOM 59 CG1 ILE A 5 -12.137 -2.940 -2.601 1.00 0.00 C ATOM 60 CG2 ILE A 5 -10.297 -4.570 -2.138 1.00 0.00 C ATOM 61 CD1 ILE A 5 -13.208 -4.019 -2.774 1.00 0.00 C ATOM 0 H ILE A 5 -10.899 -1.658 -4.756 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.860 -1.742 -2.194 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.889 -3.882 -4.092 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.068 -2.648 -1.553 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.412 -2.048 -3.163 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.021 -5.385 -2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.334 -4.947 -2.481 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.190 -4.162 -1.133 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.168 -3.638 -2.426 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.285 -4.290 -3.827 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.935 -4.899 -2.192 1.00 0.00 H new ATOM 73 N LEU A 6 -7.902 -3.170 -4.416 1.00 0.00 N ATOM 74 CA LEU A 6 -6.560 -3.708 -4.612 1.00 0.00 C ATOM 75 C LEU A 6 -5.521 -2.745 -4.056 1.00 0.00 C ATOM 76 O LEU A 6 -4.653 -3.129 -3.273 1.00 0.00 O ATOM 77 CB LEU A 6 -6.295 -3.940 -6.103 1.00 0.00 C ATOM 78 CG LEU A 6 -7.558 -4.478 -6.777 1.00 0.00 C ATOM 79 CD1 LEU A 6 -7.213 -4.979 -8.181 1.00 0.00 C ATOM 80 CD2 LEU A 6 -8.127 -5.635 -5.951 1.00 0.00 C ATOM 0 H LEU A 6 -8.441 -3.045 -5.273 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.488 -4.658 -4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.988 -3.007 -6.577 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.475 -4.647 -6.230 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.299 -3.681 -6.845 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.113 -5.363 -8.662 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.808 -4.157 -8.771 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.472 -5.775 -8.111 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.027 -6.018 -6.432 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.386 -6.431 -5.882 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.373 -5.281 -4.950 1.00 0.00 H new ATOM 92 N LYS A 7 -5.622 -1.489 -4.469 1.00 0.00 N ATOM 93 CA LYS A 7 -4.697 -0.464 -4.014 1.00 0.00 C ATOM 94 C LYS A 7 -4.621 -0.464 -2.492 1.00 0.00 C ATOM 95 O LYS A 7 -3.538 -0.430 -1.911 1.00 0.00 O ATOM 96 CB LYS A 7 -5.147 0.922 -4.502 1.00 0.00 C ATOM 97 CG LYS A 7 -5.812 0.837 -5.884 1.00 0.00 C ATOM 98 CD LYS A 7 -4.732 0.742 -6.961 1.00 0.00 C ATOM 99 CE LYS A 7 -5.193 -0.191 -8.086 1.00 0.00 C ATOM 100 NZ LYS A 7 -4.338 0.023 -9.288 1.00 0.00 N ATOM 0 H LYS A 7 -6.335 -1.157 -5.118 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.712 -0.684 -4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.846 1.353 -3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.287 1.590 -4.550 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.467 -0.033 -5.932 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.435 1.715 -6.055 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.520 1.733 -7.363 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.805 0.370 -6.526 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.129 -1.230 -7.761 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.237 0.003 -8.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.649 -0.609 -10.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.420 1.011 -9.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.347 -0.183 -9.050 1.00 0.00 H new ATOM 114 N GLY A 8 -5.785 -0.498 -1.856 1.00 0.00 N ATOM 115 CA GLY A 8 -5.850 -0.499 -0.399 1.00 0.00 C ATOM 116 C GLY A 8 -4.928 -1.562 0.183 1.00 0.00 C ATOM 117 O GLY A 8 -4.471 -1.449 1.321 1.00 0.00 O ATOM 0 H GLY A 8 -6.692 -0.525 -2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.568 0.482 -0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.875 -0.684 -0.076 1.00 0.00 H new ATOM 121 N ALA A 9 -4.657 -2.592 -0.608 1.00 0.00 N ATOM 122 CA ALA A 9 -3.785 -3.674 -0.168 1.00 0.00 C ATOM 123 C ALA A 9 -2.326 -3.226 -0.188 1.00 0.00 C ATOM 124 O ALA A 9 -1.573 -3.487 0.750 1.00 0.00 O ATOM 125 CB ALA A 9 -3.961 -4.891 -1.076 1.00 0.00 C ATOM 0 H ALA A 9 -5.026 -2.701 -1.553 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.057 -3.943 0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.305 -5.694 -0.739 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.997 -5.228 -1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.706 -4.620 -2.101 1.00 0.00 H new ATOM 131 N ALA A 10 -1.935 -2.551 -1.264 1.00 0.00 N ATOM 132 CA ALA A 10 -0.565 -2.071 -1.397 1.00 0.00 C ATOM 133 C ALA A 10 -0.307 -0.916 -0.434 1.00 0.00 C ATOM 134 O ALA A 10 0.804 -0.749 0.067 1.00 0.00 O ATOM 135 CB ALA A 10 -0.309 -1.608 -2.832 1.00 0.00 C ATOM 0 H ALA A 10 -2.543 -2.325 -2.051 1.00 0.00 H new ATOM 0 HA ALA A 10 0.112 -2.890 -1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.717 -1.251 -2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.464 -2.442 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.997 -0.800 -3.082 1.00 0.00 H new ATOM 141 N LYS A 11 -1.342 -0.122 -0.183 1.00 0.00 N ATOM 142 CA LYS A 11 -1.218 1.016 0.721 1.00 0.00 C ATOM 143 C LYS A 11 -0.790 0.558 2.111 1.00 0.00 C ATOM 144 O LYS A 11 0.069 1.174 2.741 1.00 0.00 O ATOM 145 CB LYS A 11 -2.542 1.755 0.806 1.00 0.00 C ATOM 146 CG LYS A 11 -2.473 2.825 1.898 1.00 0.00 C ATOM 147 CD LYS A 11 -3.646 3.794 1.738 1.00 0.00 C ATOM 148 CE LYS A 11 -3.572 4.870 2.824 1.00 0.00 C ATOM 149 NZ LYS A 11 -3.587 4.222 4.166 1.00 0.00 N ATOM 0 H LYS A 11 -2.270 -0.244 -0.589 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.454 1.687 0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.773 2.217 -0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.347 1.053 1.023 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.505 2.358 2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.529 3.366 1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.618 4.256 0.751 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.590 3.254 1.810 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.664 5.461 2.704 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.414 5.556 2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.875 4.917 4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.261 3.430 4.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.636 3.866 4.390 1.00 0.00 H new ATOM 163 N ASP A 12 -1.396 -0.527 2.585 1.00 0.00 N ATOM 164 CA ASP A 12 -1.070 -1.058 3.903 1.00 0.00 C ATOM 165 C ASP A 12 0.362 -1.581 3.931 1.00 0.00 C ATOM 166 O ASP A 12 1.120 -1.294 4.857 1.00 0.00 O ATOM 167 CB ASP A 12 -2.036 -2.188 4.264 1.00 0.00 C ATOM 168 CG ASP A 12 -1.939 -2.500 5.753 1.00 0.00 C ATOM 169 OD1 ASP A 12 -0.840 -2.445 6.280 1.00 0.00 O ATOM 170 OD2 ASP A 12 -2.966 -2.787 6.346 1.00 0.00 O ATOM 0 H ASP A 12 -2.110 -1.052 2.080 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.164 -0.253 4.632 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.056 -1.901 4.010 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.801 -3.079 3.681 1.00 0.00 H new ATOM 175 N ILE A 13 0.726 -2.351 2.910 1.00 0.00 N ATOM 176 CA ILE A 13 2.070 -2.910 2.828 1.00 0.00 C ATOM 177 C ILE A 13 3.101 -1.798 2.666 1.00 0.00 C ATOM 178 O ILE A 13 4.061 -1.712 3.433 1.00 0.00 O ATOM 179 CB ILE A 13 2.165 -3.867 1.639 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.099 -4.958 1.772 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.552 -4.511 1.611 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.924 -5.666 0.428 1.00 0.00 C ATOM 0 H ILE A 13 0.114 -2.600 2.133 1.00 0.00 H new ATOM 0 HA ILE A 13 2.275 -3.453 3.751 1.00 0.00 H new ATOM 0 HB ILE A 13 2.003 -3.312 0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.392 -5.676 2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.153 -4.520 2.090 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.619 -5.193 0.763 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.311 -3.735 1.514 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.715 -5.064 2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.165 -6.443 0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.612 -4.943 -0.326 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.870 -6.117 0.129 1.00 0.00 H new ATOM 194 N ALA A 14 2.895 -0.950 1.665 1.00 0.00 N ATOM 195 CA ALA A 14 3.812 0.154 1.411 1.00 0.00 C ATOM 196 C ALA A 14 3.839 1.113 2.598 1.00 0.00 C ATOM 197 O ALA A 14 4.795 1.866 2.779 1.00 0.00 O ATOM 198 CB ALA A 14 3.384 0.910 0.152 1.00 0.00 C ATOM 0 H ALA A 14 2.107 -1.005 1.020 1.00 0.00 H new ATOM 0 HA ALA A 14 4.812 -0.256 1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.075 1.733 -0.030 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.395 0.232 -0.701 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.377 1.305 0.289 1.00 0.00 H new ATOM 204 N GLY A 15 2.782 1.077 3.403 1.00 0.00 N ATOM 205 CA GLY A 15 2.695 1.947 4.571 1.00 0.00 C ATOM 206 C GLY A 15 3.879 1.727 5.506 1.00 0.00 C ATOM 207 O GLY A 15 4.650 2.647 5.774 1.00 0.00 O ATOM 0 H GLY A 15 1.980 0.461 3.270 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.668 2.989 4.252 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.765 1.753 5.105 1.00 0.00 H new ATOM 211 N HIS A 16 4.017 0.500 5.998 1.00 0.00 N ATOM 212 CA HIS A 16 5.112 0.170 6.904 1.00 0.00 C ATOM 213 C HIS A 16 6.448 0.218 6.169 1.00 0.00 C ATOM 214 O HIS A 16 7.508 0.266 6.793 1.00 0.00 O ATOM 215 CB HIS A 16 4.900 -1.226 7.492 1.00 0.00 C ATOM 216 CG HIS A 16 5.019 -2.255 6.402 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.231 -2.558 5.800 1.00 0.00 N ATOM 218 CD2 HIS A 16 4.088 -3.060 5.794 1.00 0.00 C ATOM 219 CE1 HIS A 16 5.999 -3.507 4.875 1.00 0.00 C ATOM 220 NE2 HIS A 16 4.709 -3.850 4.831 1.00 0.00 N ATOM 0 H HIS A 16 3.390 -0.277 5.787 1.00 0.00 H new ATOM 0 HA HIS A 16 5.127 0.904 7.709 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.637 -1.420 8.271 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.918 -1.289 7.960 1.00 0.00 H new ATOM 0 HD1 HIS A 16 7.134 -2.138 6.019 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.034 -3.078 6.027 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.763 -3.939 4.245 1.00 0.00 H new ATOM 228 N LEU A 17 6.389 0.208 4.841 1.00 0.00 N ATOM 229 CA LEU A 17 7.600 0.252 4.032 1.00 0.00 C ATOM 230 C LEU A 17 8.144 1.677 3.974 1.00 0.00 C ATOM 231 O LEU A 17 9.263 1.943 4.409 1.00 0.00 O ATOM 232 CB LEU A 17 7.291 -0.249 2.614 1.00 0.00 C ATOM 233 CG LEU A 17 8.557 -0.796 1.948 1.00 0.00 C ATOM 234 CD1 LEU A 17 9.600 0.317 1.875 1.00 0.00 C ATOM 235 CD2 LEU A 17 9.112 -1.986 2.747 1.00 0.00 C ATOM 0 H LEU A 17 5.521 0.170 4.306 1.00 0.00 H new ATOM 0 HA LEU A 17 8.354 -0.392 4.485 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.530 -1.028 2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.882 0.565 2.016 1.00 0.00 H new ATOM 0 HG LEU A 17 8.316 -1.142 0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.505 -0.063 1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.206 1.147 1.289 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.834 0.663 2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.012 -2.363 2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.355 -1.663 3.759 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.363 -2.777 2.789 1.00 0.00 H new ATOM 247 N ALA A 18 7.342 2.589 3.432 1.00 0.00 N ATOM 248 CA ALA A 18 7.754 3.983 3.322 1.00 0.00 C ATOM 249 C ALA A 18 8.226 4.510 4.673 1.00 0.00 C ATOM 250 O ALA A 18 8.915 5.527 4.747 1.00 0.00 O ATOM 251 CB ALA A 18 6.586 4.834 2.818 1.00 0.00 C ATOM 0 H ALA A 18 6.411 2.390 3.065 1.00 0.00 H new ATOM 0 HA ALA A 18 8.580 4.044 2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.902 5.874 2.738 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.270 4.475 1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.753 4.760 3.518 1.00 0.00 H new ATOM 257 N SER A 19 7.850 3.811 5.737 1.00 0.00 N ATOM 258 CA SER A 19 8.238 4.214 7.081 1.00 0.00 C ATOM 259 C SER A 19 9.745 4.064 7.271 1.00 0.00 C ATOM 260 O SER A 19 10.405 4.954 7.806 1.00 0.00 O ATOM 261 CB SER A 19 7.505 3.360 8.116 1.00 0.00 C ATOM 262 OG SER A 19 8.224 2.152 8.322 1.00 0.00 O ATOM 0 H SER A 19 7.280 2.966 5.695 1.00 0.00 H new ATOM 0 HA SER A 19 7.967 5.261 7.218 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.412 3.906 9.055 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.494 3.141 7.773 1.00 0.00 H new ATOM 0 HG SER A 19 8.142 1.583 7.528 1.00 0.00 H new ATOM 268 N LYS A 20 10.282 2.931 6.827 1.00 0.00 N ATOM 269 CA LYS A 20 11.709 2.672 6.951 1.00 0.00 C ATOM 270 C LYS A 20 12.494 3.591 6.019 1.00 0.00 C ATOM 271 O LYS A 20 13.643 3.941 6.293 1.00 0.00 O ATOM 272 CB LYS A 20 11.988 1.187 6.654 1.00 0.00 C ATOM 273 CG LYS A 20 12.918 1.039 5.447 1.00 0.00 C ATOM 274 CD LYS A 20 14.375 1.292 5.870 1.00 0.00 C ATOM 275 CE LYS A 20 15.114 -0.043 6.013 1.00 0.00 C ATOM 276 NZ LYS A 20 14.222 -1.037 6.673 1.00 0.00 N ATOM 0 H LYS A 20 9.752 2.183 6.381 1.00 0.00 H new ATOM 0 HA LYS A 20 12.035 2.883 7.969 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.440 0.716 7.527 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.049 0.667 6.461 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.822 0.039 5.024 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.630 1.744 4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.875 1.917 5.130 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.400 1.835 6.815 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.420 -0.408 5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.022 0.093 6.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.791 -1.831 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.725 -0.584 7.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.527 -1.390 5.985 1.00 0.00 H new ATOM 290 N VAL A 21 11.861 3.975 4.920 1.00 0.00 N ATOM 291 CA VAL A 21 12.499 4.853 3.947 1.00 0.00 C ATOM 292 C VAL A 21 12.695 6.251 4.525 1.00 0.00 C ATOM 293 O VAL A 21 13.471 7.047 3.998 1.00 0.00 O ATOM 294 CB VAL A 21 11.650 4.936 2.686 1.00 0.00 C ATOM 295 CG1 VAL A 21 12.280 5.926 1.704 1.00 0.00 C ATOM 296 CG2 VAL A 21 11.567 3.553 2.034 1.00 0.00 C ATOM 0 H VAL A 21 10.910 3.695 4.679 1.00 0.00 H new ATOM 0 HA VAL A 21 13.476 4.437 3.701 1.00 0.00 H new ATOM 0 HB VAL A 21 10.648 5.276 2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.670 5.983 0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.336 6.911 2.167 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.283 5.590 1.442 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.959 3.612 1.131 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.569 3.212 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.113 2.849 2.731 1.00 0.00 H new ATOM 306 N MET A 22 11.985 6.540 5.612 1.00 0.00 N ATOM 307 CA MET A 22 12.084 7.846 6.260 1.00 0.00 C ATOM 308 C MET A 22 12.805 7.725 7.599 1.00 0.00 C ATOM 309 O MET A 22 13.813 8.393 7.830 1.00 0.00 O ATOM 310 CB MET A 22 10.686 8.426 6.482 1.00 0.00 C ATOM 311 CG MET A 22 10.798 9.914 6.820 1.00 0.00 C ATOM 312 SD MET A 22 9.144 10.593 7.107 1.00 0.00 S ATOM 313 CE MET A 22 9.482 12.270 6.518 1.00 0.00 C ATOM 0 H MET A 22 11.338 5.892 6.061 1.00 0.00 H new ATOM 0 HA MET A 22 12.654 8.511 5.611 1.00 0.00 H new ATOM 0 HB2 MET A 22 10.078 8.290 5.587 1.00 0.00 H new ATOM 0 HB3 MET A 22 10.185 7.895 7.291 1.00 0.00 H new ATOM 0 HG2 MET A 22 11.418 10.051 7.706 1.00 0.00 H new ATOM 0 HG3 MET A 22 11.285 10.448 6.004 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.580 12.875 6.606 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.276 12.713 7.118 1.00 0.00 H new ATOM 0 HE3 MET A 22 9.794 12.233 5.474 1.00 0.00 H new HETATM 323 N NH2 A 23 12.343 6.906 8.504 1.00 0.00 N TER 326 NH2 A 23