USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 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 Set 1.1: A 16 HIS : no HE2:sc= 0.243 K(o=0.24,f=-2.5!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 179:sc= 0.228 (180deg=0.209) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.0976) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.242 -9.227 -12.196 1.00 0.00 N ATOM 2 CA GLY A 1 -12.776 -8.005 -12.912 1.00 0.00 C ATOM 3 C GLY A 1 -12.624 -6.860 -11.918 1.00 0.00 C ATOM 4 O GLY A 1 -11.541 -6.633 -11.378 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.346 -10.008 -12.874 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.546 -9.490 -11.469 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.159 -9.036 -11.745 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.824 -8.201 -13.406 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.489 -7.733 -13.690 1.00 0.00 H new ATOM 10 N VAL A 2 -13.717 -6.141 -11.679 1.00 0.00 N ATOM 11 CA VAL A 2 -13.693 -5.020 -10.747 1.00 0.00 C ATOM 12 C VAL A 2 -13.405 -5.508 -9.330 1.00 0.00 C ATOM 13 O VAL A 2 -12.786 -4.802 -8.534 1.00 0.00 O ATOM 14 CB VAL A 2 -15.036 -4.292 -10.771 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.938 -3.008 -9.945 1.00 0.00 C ATOM 16 CG2 VAL A 2 -15.398 -3.939 -12.216 1.00 0.00 C ATOM 0 H VAL A 2 -14.623 -6.313 -12.114 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.902 -4.335 -11.053 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.805 -4.938 -10.348 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.897 -2.490 -9.963 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.679 -3.256 -8.916 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.168 -2.362 -10.367 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.356 -3.420 -12.235 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.627 -3.294 -12.637 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.469 -4.852 -12.807 1.00 0.00 H new ATOM 26 N VAL A 3 -13.858 -6.719 -9.024 1.00 0.00 N ATOM 27 CA VAL A 3 -13.645 -7.293 -7.699 1.00 0.00 C ATOM 28 C VAL A 3 -12.154 -7.390 -7.389 1.00 0.00 C ATOM 29 O VAL A 3 -11.692 -6.900 -6.360 1.00 0.00 O ATOM 30 CB VAL A 3 -14.274 -8.684 -7.626 1.00 0.00 C ATOM 31 CG1 VAL A 3 -14.149 -9.228 -6.202 1.00 0.00 C ATOM 32 CG2 VAL A 3 -15.753 -8.595 -8.009 1.00 0.00 C ATOM 0 H VAL A 3 -14.371 -7.319 -9.670 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.116 -6.642 -6.962 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.758 -9.352 -8.316 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -14.598 -10.220 -6.151 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -13.096 -9.292 -5.928 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -14.664 -8.561 -5.511 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.203 -9.587 -7.957 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -16.268 -7.927 -7.319 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -15.843 -8.208 -9.024 1.00 0.00 H new ATOM 42 N ASP A 4 -11.408 -8.026 -8.285 1.00 0.00 N ATOM 43 CA ASP A 4 -9.972 -8.180 -8.093 1.00 0.00 C ATOM 44 C ASP A 4 -9.291 -6.818 -8.006 1.00 0.00 C ATOM 45 O ASP A 4 -8.477 -6.576 -7.116 1.00 0.00 O ATOM 46 CB ASP A 4 -9.376 -8.983 -9.245 1.00 0.00 C ATOM 47 CG ASP A 4 -8.055 -9.617 -8.819 1.00 0.00 C ATOM 48 OD1 ASP A 4 -8.076 -10.422 -7.901 1.00 0.00 O ATOM 49 OD2 ASP A 4 -7.044 -9.289 -9.416 1.00 0.00 O ATOM 0 H ASP A 4 -11.770 -8.440 -9.144 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.805 -8.713 -7.157 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.076 -9.758 -9.557 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.215 -8.333 -10.105 1.00 0.00 H new ATOM 54 N ILE A 5 -9.626 -5.934 -8.939 1.00 0.00 N ATOM 55 CA ILE A 5 -9.038 -4.601 -8.964 1.00 0.00 C ATOM 56 C ILE A 5 -9.186 -3.911 -7.611 1.00 0.00 C ATOM 57 O ILE A 5 -8.343 -3.101 -7.223 1.00 0.00 O ATOM 58 CB ILE A 5 -9.721 -3.765 -10.045 1.00 0.00 C ATOM 59 CG1 ILE A 5 -9.605 -4.492 -11.397 1.00 0.00 C ATOM 60 CG2 ILE A 5 -9.075 -2.376 -10.102 1.00 0.00 C ATOM 61 CD1 ILE A 5 -8.553 -3.821 -12.272 1.00 0.00 C ATOM 0 H ILE A 5 -10.298 -6.115 -9.684 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.975 -4.696 -9.184 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.778 -3.638 -9.812 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.339 -5.536 -11.234 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.569 -4.484 -11.905 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.562 -1.779 -10.873 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.187 -1.883 -9.137 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.015 -2.477 -10.337 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.483 -4.347 -13.224 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.836 -2.783 -12.450 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.587 -3.852 -11.768 1.00 0.00 H new ATOM 73 N LEU A 6 -10.261 -4.231 -6.899 1.00 0.00 N ATOM 74 CA LEU A 6 -10.506 -3.628 -5.595 1.00 0.00 C ATOM 75 C LEU A 6 -9.338 -3.901 -4.646 1.00 0.00 C ATOM 76 O LEU A 6 -9.057 -3.106 -3.750 1.00 0.00 O ATOM 77 CB LEU A 6 -11.830 -4.167 -5.016 1.00 0.00 C ATOM 78 CG LEU A 6 -11.573 -5.301 -4.007 1.00 0.00 C ATOM 79 CD1 LEU A 6 -11.103 -4.723 -2.660 1.00 0.00 C ATOM 80 CD2 LEU A 6 -12.872 -6.092 -3.795 1.00 0.00 C ATOM 0 H LEU A 6 -10.971 -4.899 -7.200 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.590 -2.547 -5.711 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.373 -3.358 -4.528 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.462 -4.532 -5.825 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.796 -5.957 -4.400 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.925 -5.537 -1.957 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.180 -4.162 -2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.871 -4.060 -2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.696 -6.897 -3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -13.644 -5.427 -3.409 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.200 -6.515 -4.745 1.00 0.00 H new ATOM 92 N LYS A 7 -8.663 -5.029 -4.850 1.00 0.00 N ATOM 93 CA LYS A 7 -7.532 -5.393 -4.006 1.00 0.00 C ATOM 94 C LYS A 7 -6.415 -4.365 -4.133 1.00 0.00 C ATOM 95 O LYS A 7 -5.797 -3.972 -3.144 1.00 0.00 O ATOM 96 CB LYS A 7 -7.027 -6.780 -4.413 1.00 0.00 C ATOM 97 CG LYS A 7 -6.055 -6.677 -5.595 1.00 0.00 C ATOM 98 CD LYS A 7 -5.983 -8.028 -6.306 1.00 0.00 C ATOM 99 CE LYS A 7 -5.026 -7.930 -7.495 1.00 0.00 C ATOM 100 NZ LYS A 7 -5.622 -7.050 -8.541 1.00 0.00 N ATOM 0 H LYS A 7 -8.878 -5.701 -5.587 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.854 -5.414 -2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.530 -7.254 -3.567 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.871 -7.415 -4.684 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.388 -5.905 -6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.066 -6.385 -5.243 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.641 -8.797 -5.613 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.975 -8.324 -6.648 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.066 -7.529 -7.171 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.835 -8.922 -7.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.964 -6.969 -9.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.520 -7.460 -8.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.798 -6.106 -8.141 1.00 0.00 H new ATOM 114 N GLY A 8 -6.168 -3.941 -5.361 1.00 0.00 N ATOM 115 CA GLY A 8 -5.125 -2.957 -5.632 1.00 0.00 C ATOM 116 C GLY A 8 -5.114 -1.862 -4.570 1.00 0.00 C ATOM 117 O GLY A 8 -4.063 -1.316 -4.238 1.00 0.00 O ATOM 0 H GLY A 8 -6.673 -4.260 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.154 -3.451 -5.660 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.286 -2.513 -6.615 1.00 0.00 H new ATOM 121 N ALA A 9 -6.292 -1.548 -4.040 1.00 0.00 N ATOM 122 CA ALA A 9 -6.406 -0.517 -3.015 1.00 0.00 C ATOM 123 C ALA A 9 -5.601 -0.900 -1.777 1.00 0.00 C ATOM 124 O ALA A 9 -4.852 -0.087 -1.236 1.00 0.00 O ATOM 125 CB ALA A 9 -7.873 -0.322 -2.630 1.00 0.00 C ATOM 0 H ALA A 9 -7.174 -1.989 -4.301 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.010 0.414 -3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.949 0.450 -1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.442 -0.018 -3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.275 -1.258 -2.243 1.00 0.00 H new ATOM 131 N ALA A 10 -5.761 -2.143 -1.335 1.00 0.00 N ATOM 132 CA ALA A 10 -5.043 -2.622 -0.159 1.00 0.00 C ATOM 133 C ALA A 10 -3.537 -2.505 -0.365 1.00 0.00 C ATOM 134 O ALA A 10 -2.785 -2.289 0.586 1.00 0.00 O ATOM 135 CB ALA A 10 -5.410 -4.081 0.118 1.00 0.00 C ATOM 0 H ALA A 10 -6.376 -2.832 -1.769 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.330 -2.007 0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.870 -4.431 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.483 -4.159 0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.139 -4.694 -0.742 1.00 0.00 H new ATOM 141 N LYS A 11 -3.103 -2.647 -1.613 1.00 0.00 N ATOM 142 CA LYS A 11 -1.682 -2.555 -1.932 1.00 0.00 C ATOM 143 C LYS A 11 -1.201 -1.111 -1.830 1.00 0.00 C ATOM 144 O LYS A 11 -0.083 -0.850 -1.388 1.00 0.00 O ATOM 145 CB LYS A 11 -1.429 -3.080 -3.347 1.00 0.00 C ATOM 146 CG LYS A 11 0.068 -3.351 -3.533 1.00 0.00 C ATOM 147 CD LYS A 11 0.394 -3.462 -5.028 1.00 0.00 C ATOM 148 CE LYS A 11 0.704 -2.075 -5.598 1.00 0.00 C ATOM 149 NZ LYS A 11 2.083 -1.672 -5.199 1.00 0.00 N ATOM 0 H LYS A 11 -3.709 -2.825 -2.414 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.129 -3.161 -1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.998 -3.994 -3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.772 -2.352 -4.083 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.651 -2.548 -3.083 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.347 -4.272 -3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.247 -4.124 -5.175 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.448 -3.904 -5.561 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.617 -2.089 -6.684 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.020 -1.348 -5.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.404 -0.888 -5.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.081 -1.365 -4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.727 -2.481 -5.311 1.00 0.00 H new ATOM 163 N ASP A 12 -2.052 -0.177 -2.242 1.00 0.00 N ATOM 164 CA ASP A 12 -1.701 1.237 -2.192 1.00 0.00 C ATOM 165 C ASP A 12 -1.438 1.673 -0.754 1.00 0.00 C ATOM 166 O ASP A 12 -0.378 2.219 -0.446 1.00 0.00 O ATOM 167 CB ASP A 12 -2.832 2.078 -2.789 1.00 0.00 C ATOM 168 CG ASP A 12 -2.546 3.561 -2.583 1.00 0.00 C ATOM 169 OD1 ASP A 12 -3.475 4.286 -2.267 1.00 0.00 O ATOM 170 OD2 ASP A 12 -1.401 3.952 -2.742 1.00 0.00 O ATOM 0 H ASP A 12 -2.983 -0.372 -2.611 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.793 1.389 -2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.933 1.863 -3.853 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.779 1.814 -2.319 1.00 0.00 H new ATOM 175 N ILE A 13 -2.406 1.427 0.123 1.00 0.00 N ATOM 176 CA ILE A 13 -2.263 1.799 1.527 1.00 0.00 C ATOM 177 C ILE A 13 -1.083 1.061 2.154 1.00 0.00 C ATOM 178 O ILE A 13 -0.271 1.658 2.863 1.00 0.00 O ATOM 179 CB ILE A 13 -3.548 1.468 2.293 1.00 0.00 C ATOM 180 CG1 ILE A 13 -4.652 2.467 1.905 1.00 0.00 C ATOM 181 CG2 ILE A 13 -3.286 1.563 3.800 1.00 0.00 C ATOM 182 CD1 ILE A 13 -5.377 1.982 0.646 1.00 0.00 C ATOM 0 H ILE A 13 -3.291 0.976 -0.110 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.079 2.872 1.585 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.867 0.457 2.041 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.362 2.574 2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.218 3.451 1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.201 1.327 4.344 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -2.505 0.855 4.079 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.965 2.574 4.050 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.157 2.695 0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.665 1.898 -0.175 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.826 1.007 0.837 1.00 0.00 H new ATOM 194 N ALA A 14 -0.993 -0.238 1.890 1.00 0.00 N ATOM 195 CA ALA A 14 0.093 -1.045 2.435 1.00 0.00 C ATOM 196 C ALA A 14 1.442 -0.528 1.948 1.00 0.00 C ATOM 197 O ALA A 14 2.322 -0.209 2.749 1.00 0.00 O ATOM 198 CB ALA A 14 -0.079 -2.505 2.013 1.00 0.00 C ATOM 0 H ALA A 14 -1.653 -0.752 1.307 1.00 0.00 H new ATOM 0 HA ALA A 14 0.062 -0.975 3.522 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.736 -3.101 2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.030 -2.883 2.389 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.066 -2.573 0.925 1.00 0.00 H new ATOM 204 N GLY A 15 1.598 -0.445 0.632 1.00 0.00 N ATOM 205 CA GLY A 15 2.846 0.035 0.049 1.00 0.00 C ATOM 206 C GLY A 15 3.154 1.453 0.517 1.00 0.00 C ATOM 207 O GLY A 15 4.243 1.974 0.275 1.00 0.00 O ATOM 0 H GLY A 15 0.882 -0.702 -0.048 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.663 -0.630 0.329 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.776 0.014 -1.039 1.00 0.00 H new ATOM 211 N HIS A 16 2.188 2.074 1.187 1.00 0.00 N ATOM 212 CA HIS A 16 2.368 3.433 1.684 1.00 0.00 C ATOM 213 C HIS A 16 3.206 3.433 2.960 1.00 0.00 C ATOM 214 O HIS A 16 4.030 4.321 3.174 1.00 0.00 O ATOM 215 CB HIS A 16 1.008 4.072 1.959 1.00 0.00 C ATOM 216 CG HIS A 16 1.117 5.569 1.850 1.00 0.00 C ATOM 217 ND1 HIS A 16 2.321 6.236 2.005 1.00 0.00 N ATOM 218 CD2 HIS A 16 0.179 6.541 1.601 1.00 0.00 C ATOM 219 CE1 HIS A 16 2.080 7.551 1.849 1.00 0.00 C ATOM 220 NE2 HIS A 16 0.790 7.792 1.602 1.00 0.00 N ATOM 0 H HIS A 16 1.279 1.661 1.397 1.00 0.00 H new ATOM 0 HA HIS A 16 2.892 4.012 0.923 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.270 3.699 1.248 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.660 3.795 2.954 1.00 0.00 H new ATOM 0 HD1 HIS A 16 3.226 5.808 2.202 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.872 6.362 1.430 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.838 8.318 1.915 1.00 0.00 H new ATOM 228 N LEU A 17 2.986 2.430 3.805 1.00 0.00 N ATOM 229 CA LEU A 17 3.724 2.324 5.059 1.00 0.00 C ATOM 230 C LEU A 17 5.204 2.067 4.790 1.00 0.00 C ATOM 231 O LEU A 17 6.071 2.651 5.440 1.00 0.00 O ATOM 232 CB LEU A 17 3.152 1.183 5.905 1.00 0.00 C ATOM 233 CG LEU A 17 3.697 1.273 7.338 1.00 0.00 C ATOM 234 CD1 LEU A 17 2.821 2.215 8.170 1.00 0.00 C ATOM 235 CD2 LEU A 17 3.687 -0.119 7.977 1.00 0.00 C ATOM 0 H LEU A 17 2.308 1.685 3.646 1.00 0.00 H new ATOM 0 HA LEU A 17 3.623 3.265 5.600 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.063 1.237 5.916 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.419 0.222 5.464 1.00 0.00 H new ATOM 0 HG LEU A 17 4.716 1.658 7.308 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.213 2.274 9.185 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.826 3.208 7.721 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.800 1.834 8.197 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.074 -0.055 8.994 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.667 -0.501 8.000 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.314 -0.792 7.392 1.00 0.00 H new ATOM 247 N ALA A 18 5.484 1.191 3.831 1.00 0.00 N ATOM 248 CA ALA A 18 6.863 0.864 3.488 1.00 0.00 C ATOM 249 C ALA A 18 7.675 2.134 3.257 1.00 0.00 C ATOM 250 O ALA A 18 8.769 2.291 3.798 1.00 0.00 O ATOM 251 CB ALA A 18 6.897 -0.003 2.229 1.00 0.00 C ATOM 0 H ALA A 18 4.780 0.698 3.281 1.00 0.00 H new ATOM 0 HA ALA A 18 7.303 0.313 4.320 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.931 -0.243 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.344 -0.925 2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.441 0.540 1.401 1.00 0.00 H new ATOM 257 N SER A 19 7.133 3.039 2.447 1.00 0.00 N ATOM 258 CA SER A 19 7.817 4.292 2.151 1.00 0.00 C ATOM 259 C SER A 19 8.201 5.012 3.440 1.00 0.00 C ATOM 260 O SER A 19 9.294 5.570 3.549 1.00 0.00 O ATOM 261 CB SER A 19 6.913 5.194 1.310 1.00 0.00 C ATOM 262 OG SER A 19 7.372 6.536 1.402 1.00 0.00 O ATOM 0 H SER A 19 6.229 2.929 1.987 1.00 0.00 H new ATOM 0 HA SER A 19 8.725 4.065 1.592 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.918 4.866 0.270 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.883 5.125 1.661 1.00 0.00 H new ATOM 0 HG SER A 19 6.795 7.117 0.863 1.00 0.00 H new ATOM 268 N LYS A 20 7.295 4.998 4.412 1.00 0.00 N ATOM 269 CA LYS A 20 7.548 5.654 5.689 1.00 0.00 C ATOM 270 C LYS A 20 8.741 5.011 6.394 1.00 0.00 C ATOM 271 O LYS A 20 9.697 5.694 6.763 1.00 0.00 O ATOM 272 CB LYS A 20 6.302 5.558 6.578 1.00 0.00 C ATOM 273 CG LYS A 20 5.974 6.933 7.178 1.00 0.00 C ATOM 274 CD LYS A 20 5.275 7.808 6.127 1.00 0.00 C ATOM 275 CE LYS A 20 3.765 7.556 6.162 1.00 0.00 C ATOM 276 NZ LYS A 20 3.090 8.450 5.180 1.00 0.00 N ATOM 0 H LYS A 20 6.385 4.543 4.341 1.00 0.00 H new ATOM 0 HA LYS A 20 7.778 6.703 5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.456 5.196 5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.470 4.835 7.376 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.332 6.815 8.051 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.889 7.419 7.518 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.482 8.860 6.321 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.667 7.584 5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.554 6.513 5.926 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.378 7.740 7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.064 8.279 5.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.282 9.442 5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.452 8.253 4.225 1.00 0.00 H new ATOM 290 N VAL A 21 8.676 3.697 6.580 1.00 0.00 N ATOM 291 CA VAL A 21 9.756 2.975 7.243 1.00 0.00 C ATOM 292 C VAL A 21 11.068 3.154 6.485 1.00 0.00 C ATOM 293 O VAL A 21 12.129 3.306 7.091 1.00 0.00 O ATOM 294 CB VAL A 21 9.415 1.487 7.332 1.00 0.00 C ATOM 295 CG1 VAL A 21 10.430 0.783 8.233 1.00 0.00 C ATOM 296 CG2 VAL A 21 8.012 1.321 7.921 1.00 0.00 C ATOM 0 H VAL A 21 7.893 3.114 6.284 1.00 0.00 H new ATOM 0 HA VAL A 21 9.873 3.381 8.248 1.00 0.00 H new ATOM 0 HB VAL A 21 9.447 1.047 6.335 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.186 -0.278 8.296 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.430 0.901 7.816 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.398 1.223 9.230 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.767 0.261 7.985 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.981 1.761 8.918 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.287 1.823 7.280 1.00 0.00 H new ATOM 306 N MET A 22 10.988 3.135 5.159 1.00 0.00 N ATOM 307 CA MET A 22 12.177 3.296 4.331 1.00 0.00 C ATOM 308 C MET A 22 12.820 4.656 4.583 1.00 0.00 C ATOM 309 O MET A 22 14.033 4.758 4.770 1.00 0.00 O ATOM 310 CB MET A 22 11.799 3.169 2.850 1.00 0.00 C ATOM 311 CG MET A 22 12.955 2.535 2.071 1.00 0.00 C ATOM 312 SD MET A 22 12.500 2.399 0.324 1.00 0.00 S ATOM 313 CE MET A 22 13.776 1.206 -0.152 1.00 0.00 C ATOM 0 H MET A 22 10.120 3.011 4.638 1.00 0.00 H new ATOM 0 HA MET A 22 12.893 2.516 4.591 1.00 0.00 H new ATOM 0 HB2 MET A 22 10.901 2.560 2.746 1.00 0.00 H new ATOM 0 HB3 MET A 22 11.567 4.152 2.439 1.00 0.00 H new ATOM 0 HG2 MET A 22 13.855 3.140 2.178 1.00 0.00 H new ATOM 0 HG3 MET A 22 13.184 1.549 2.476 1.00 0.00 H new ATOM 0 HE1 MET A 22 13.680 0.974 -1.213 1.00 0.00 H new ATOM 0 HE2 MET A 22 14.761 1.631 0.039 1.00 0.00 H new ATOM 0 HE3 MET A 22 13.656 0.293 0.431 1.00 0.00 H new ATOM 323 N ASN A 23 11.995 5.697 4.583 1.00 0.00 N ATOM 324 CA ASN A 23 12.488 7.051 4.811 1.00 0.00 C ATOM 325 C ASN A 23 12.812 7.266 6.287 1.00 0.00 C ATOM 326 O ASN A 23 13.721 8.024 6.628 1.00 0.00 O ATOM 327 CB ASN A 23 11.442 8.067 4.360 1.00 0.00 C ATOM 328 CG ASN A 23 12.111 9.395 4.014 1.00 0.00 C ATOM 329 OD1 ASN A 23 12.916 9.462 3.085 1.00 0.00 O ATOM 330 ND2 ASN A 23 11.825 10.459 4.712 1.00 0.00 N ATOM 0 H ASN A 23 10.989 5.631 4.429 1.00 0.00 H new ATOM 0 HA ASN A 23 13.401 7.188 4.231 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.904 7.685 3.492 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.706 8.217 5.150 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.269 11.350 4.489 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.158 10.400 5.481 1.00 0.00 H new ATOM 337 N LYS A 24 12.061 6.599 7.157 1.00 0.00 N ATOM 338 CA LYS A 24 12.274 6.724 8.596 1.00 0.00 C ATOM 339 C LYS A 24 13.293 5.698 9.088 1.00 0.00 C ATOM 340 O LYS A 24 13.715 5.742 10.244 1.00 0.00 O ATOM 341 CB LYS A 24 10.952 6.532 9.335 1.00 0.00 C ATOM 342 CG LYS A 24 10.992 7.268 10.681 1.00 0.00 C ATOM 343 CD LYS A 24 10.643 8.751 10.477 1.00 0.00 C ATOM 344 CE LYS A 24 9.156 8.975 10.761 1.00 0.00 C ATOM 345 NZ LYS A 24 8.840 10.426 10.641 1.00 0.00 N ATOM 0 H LYS A 24 11.303 5.969 6.894 1.00 0.00 H new ATOM 0 HA LYS A 24 12.663 7.722 8.799 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.129 6.910 8.729 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.767 5.470 9.497 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.287 6.812 11.376 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.983 7.176 11.126 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.247 9.371 11.139 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.878 9.053 9.456 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.550 8.401 10.060 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.908 8.620 11.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.829 10.578 10.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.408 10.963 11.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.061 10.751 9.678 1.00 0.00 H new ATOM 359 N LEU A 25 13.674 4.775 8.203 1.00 0.00 N ATOM 360 CA LEU A 25 14.640 3.724 8.542 1.00 0.00 C ATOM 361 C LEU A 25 14.694 3.482 10.048 1.00 0.00 C ATOM 362 O LEU A 25 15.695 3.789 10.696 1.00 0.00 O ATOM 363 CB LEU A 25 16.039 4.098 8.033 1.00 0.00 C ATOM 364 CG LEU A 25 16.373 5.547 8.422 1.00 0.00 C ATOM 365 CD1 LEU A 25 17.880 5.680 8.663 1.00 0.00 C ATOM 366 CD2 LEU A 25 15.955 6.497 7.292 1.00 0.00 C ATOM 0 H LEU A 25 13.329 4.733 7.244 1.00 0.00 H new ATOM 0 HA LEU A 25 14.310 2.806 8.056 1.00 0.00 H new ATOM 0 HB2 LEU A 25 16.781 3.420 8.454 1.00 0.00 H new ATOM 0 HB3 LEU A 25 16.083 3.985 6.950 1.00 0.00 H new ATOM 0 HG LEU A 25 15.833 5.806 9.332 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.115 6.708 8.939 1.00 0.00 H new ATOM 0 HD12 LEU A 25 18.180 5.010 9.469 1.00 0.00 H new ATOM 0 HD13 LEU A 25 18.419 5.416 7.753 1.00 0.00 H new ATOM 0 HD21 LEU A 25 16.194 7.523 7.572 1.00 0.00 H new ATOM 0 HD22 LEU A 25 16.492 6.236 6.380 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.882 6.408 7.120 1.00 0.00 H new HETATM 378 N NH2 A 26 13.667 2.946 10.649 1.00 0.00 N TER 381 NH2 A 26