USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 170 hydrogens (5 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 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1B -13.055 -2.641 -1.980 1.00 0.00 C HETATM 2 O ACE A 1B -12.494 -2.074 -2.921 1.00 0.00 O HETATM 3 CH3 ACE A 1B -13.002 -4.163 -1.850 1.00 0.00 C HETATM 0 H1 ACE A 1B -12.527 -4.431 -0.906 1.00 0.00 H new HETATM 0 H2 ACE A 1B -14.015 -4.566 -1.874 1.00 0.00 H new HETATM 0 H3 ACE A 1B -12.426 -4.579 -2.677 1.00 0.00 H new ATOM 7 N GLU A 1 -13.745 -2.004 -1.019 1.00 0.00 N ATOM 8 CA GLU A 1 -14.095 -0.561 -1.093 1.00 0.00 C ATOM 9 C GLU A 1 -12.878 0.382 -0.796 1.00 0.00 C ATOM 10 O GLU A 1 -11.716 0.010 -0.989 1.00 0.00 O ATOM 11 CB GLU A 1 -15.329 -0.347 -0.154 1.00 0.00 C ATOM 12 CG GLU A 1 -16.686 -0.952 -0.569 1.00 0.00 C ATOM 13 CD GLU A 1 -16.862 -2.452 -0.301 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.044 -2.923 0.821 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.793 -3.197 -1.451 1.00 0.00 O ATOM 0 H GLU A 1 -14.077 -2.464 -0.172 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.366 -0.279 -2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.073 -0.749 0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.469 0.727 -0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.477 -0.414 -0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.830 -0.774 -1.635 1.00 0.00 H new ATOM 23 N SER A 2 -13.153 1.617 -0.334 1.00 0.00 N ATOM 24 CA SER A 2 -12.120 2.640 -0.001 1.00 0.00 C ATOM 25 C SER A 2 -11.063 2.171 1.015 1.00 0.00 C ATOM 26 O SER A 2 -9.869 2.385 0.802 1.00 0.00 O ATOM 27 CB SER A 2 -12.823 3.921 0.462 1.00 0.00 C ATOM 28 OG SER A 2 -11.946 5.041 0.424 1.00 0.00 O ATOM 0 H SER A 2 -14.106 1.944 -0.177 1.00 0.00 H new ATOM 0 HA SER A 2 -11.549 2.830 -0.910 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.687 4.113 -0.174 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.197 3.785 1.477 1.00 0.00 H new ATOM 0 HG SER A 2 -12.425 5.842 0.724 1.00 0.00 H new ATOM 34 N ALA A 3 -11.531 1.546 2.108 1.00 0.00 N ATOM 35 CA ALA A 3 -10.629 0.978 3.149 1.00 0.00 C ATOM 36 C ALA A 3 -9.928 -0.394 2.867 1.00 0.00 C ATOM 37 O ALA A 3 -9.341 -1.041 3.738 1.00 0.00 O ATOM 38 CB ALA A 3 -11.383 0.964 4.477 1.00 0.00 C ATOM 0 H ALA A 3 -12.524 1.417 2.302 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.767 1.645 3.161 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.741 0.551 5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.669 1.981 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.278 0.349 4.381 1.00 0.00 H new ATOM 44 N LYS A 4 -10.033 -0.778 1.604 1.00 0.00 N ATOM 45 CA LYS A 4 -9.450 -1.966 0.950 1.00 0.00 C ATOM 46 C LYS A 4 -8.949 -1.656 -0.522 1.00 0.00 C ATOM 47 O LYS A 4 -8.767 -2.547 -1.357 1.00 0.00 O ATOM 48 CB LYS A 4 -10.414 -3.176 0.983 1.00 0.00 C ATOM 49 CG LYS A 4 -10.681 -3.814 2.363 1.00 0.00 C ATOM 50 CD LYS A 4 -11.616 -5.040 2.283 1.00 0.00 C ATOM 51 CE LYS A 4 -11.885 -5.741 3.630 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.732 -4.949 4.543 1.00 0.00 N ATOM 0 H LYS A 4 -10.575 -0.224 0.941 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.570 -2.240 1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.369 -2.861 0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.015 -3.947 0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.733 -4.114 2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.123 -3.068 3.024 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.569 -4.725 1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.183 -5.764 1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.365 -6.701 3.442 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.933 -5.950 4.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.875 -5.475 5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.266 -4.043 4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.653 -4.770 4.095 1.00 0.00 H new ATOM 65 N HIS A 5 -8.733 -0.362 -0.796 1.00 0.00 N ATOM 66 CA HIS A 5 -8.212 0.242 -2.041 1.00 0.00 C ATOM 67 C HIS A 5 -7.068 1.199 -1.589 1.00 0.00 C ATOM 68 O HIS A 5 -5.999 1.172 -2.203 1.00 0.00 O ATOM 69 CB HIS A 5 -9.312 0.876 -2.920 1.00 0.00 C ATOM 70 CG HIS A 5 -8.779 1.333 -4.273 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.836 2.641 -4.741 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.126 0.496 -5.192 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.197 2.458 -5.943 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.741 1.218 -6.303 1.00 0.00 N ATOM 0 H HIS A 5 -8.933 0.353 -0.097 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.810 -0.506 -2.724 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.113 0.153 -3.073 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.746 1.728 -2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.950 -0.560 -5.050 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.053 3.297 -6.608 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.257 0.916 -7.148 1.00 0.00 H new ATOM 82 N MET A 6 -7.289 2.067 -0.568 1.00 0.00 N ATOM 83 CA MET A 6 -6.267 2.967 0.003 1.00 0.00 C ATOM 84 C MET A 6 -5.344 2.042 0.829 1.00 0.00 C ATOM 85 O MET A 6 -4.146 2.090 0.592 1.00 0.00 O ATOM 86 CB MET A 6 -6.848 4.157 0.812 1.00 0.00 C ATOM 87 CG MET A 6 -8.003 4.910 0.127 1.00 0.00 C ATOM 88 SD MET A 6 -7.895 6.696 0.419 1.00 0.00 S ATOM 89 CE MET A 6 -6.732 7.204 -0.865 1.00 0.00 C ATOM 0 H MET A 6 -8.198 2.158 -0.115 1.00 0.00 H new ATOM 0 HA MET A 6 -5.716 3.485 -0.782 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.198 3.785 1.775 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.044 4.864 1.016 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.982 4.713 -0.945 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.956 4.536 0.501 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.571 8.280 -0.805 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.783 6.687 -0.722 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.139 6.952 -1.844 1.00 0.00 H new ATOM 99 N PHE A 7 -5.871 1.197 1.746 1.00 0.00 N ATOM 100 CA PHE A 7 -5.079 0.219 2.532 1.00 0.00 C ATOM 101 C PHE A 7 -4.366 -0.823 1.616 1.00 0.00 C ATOM 102 O PHE A 7 -3.262 -1.254 1.952 1.00 0.00 O ATOM 103 CB PHE A 7 -6.020 -0.472 3.544 1.00 0.00 C ATOM 104 CG PHE A 7 -6.158 0.262 4.879 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.277 -0.016 5.928 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.148 1.235 5.048 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.385 0.674 7.131 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.255 1.922 6.251 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.374 1.643 7.295 1.00 0.00 C ATOM 0 H PHE A 7 -6.867 1.174 1.964 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.287 0.745 3.065 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.008 -0.572 3.094 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.653 -1.481 3.734 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.511 -0.768 5.804 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.832 1.453 4.241 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.702 0.459 7.939 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.021 2.673 6.377 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.458 2.177 8.230 1.00 0.00 H new ATOM 119 N ASP A 8 -4.999 -1.227 0.486 1.00 0.00 N ATOM 120 CA ASP A 8 -4.388 -2.170 -0.502 1.00 0.00 C ATOM 121 C ASP A 8 -3.132 -1.499 -1.144 1.00 0.00 C ATOM 122 O ASP A 8 -2.064 -2.115 -1.193 1.00 0.00 O ATOM 123 CB ASP A 8 -5.443 -2.533 -1.574 1.00 0.00 C ATOM 124 CG ASP A 8 -5.078 -3.701 -2.499 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.724 -3.551 -3.667 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.197 -4.916 -1.874 1.00 0.00 O ATOM 0 H ASP A 8 -5.936 -0.916 0.230 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.070 -3.088 -0.008 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.379 -2.772 -1.069 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.628 -1.652 -2.188 1.00 0.00 H new ATOM 132 N ARG A 9 -3.295 -0.233 -1.610 1.00 0.00 N ATOM 133 CA ARG A 9 -2.200 0.581 -2.192 1.00 0.00 C ATOM 134 C ARG A 9 -1.125 0.866 -1.124 1.00 0.00 C ATOM 135 O ARG A 9 0.020 0.459 -1.314 1.00 0.00 O ATOM 136 CB ARG A 9 -2.719 1.884 -2.842 1.00 0.00 C ATOM 137 CG ARG A 9 -3.399 1.680 -4.215 1.00 0.00 C ATOM 138 CD ARG A 9 -3.987 2.981 -4.796 1.00 0.00 C ATOM 139 NE ARG A 9 -4.452 2.779 -6.190 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.940 3.754 -6.982 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.082 5.022 -6.600 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.301 3.432 -8.211 1.00 0.00 N ATOM 0 H ARG A 9 -4.193 0.251 -1.592 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.745 0.002 -2.995 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.429 2.357 -2.164 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.884 2.575 -2.962 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.672 1.271 -4.917 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.195 0.942 -4.114 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.819 3.317 -4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.233 3.768 -4.771 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.399 1.836 -6.576 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.814 5.304 -5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.459 5.711 -7.251 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.207 2.469 -8.535 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.674 4.146 -8.836 1.00 0.00 H new ATOM 155 N ILE A 10 -1.490 1.501 0.006 1.00 0.00 N ATOM 156 CA ILE A 10 -0.576 1.791 1.161 1.00 0.00 C ATOM 157 C ILE A 10 0.287 0.553 1.584 1.00 0.00 C ATOM 158 O ILE A 10 1.489 0.685 1.830 1.00 0.00 O ATOM 159 CB ILE A 10 -1.485 2.399 2.273 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.920 3.841 1.894 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.955 2.332 3.715 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.138 4.367 2.648 1.00 0.00 C ATOM 0 H ILE A 10 -2.441 1.838 0.159 1.00 0.00 H new ATOM 0 HA ILE A 10 0.201 2.510 0.902 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.351 1.737 2.299 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.082 4.515 2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.132 3.871 0.825 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.679 2.787 4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.800 1.291 3.998 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.009 2.870 3.780 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.363 5.380 2.314 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.994 3.721 2.452 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.928 4.376 3.718 1.00 0.00 H new ATOM 174 N GLY A 11 -0.367 -0.623 1.646 1.00 0.00 N ATOM 175 CA GLY A 11 0.278 -1.916 1.960 1.00 0.00 C ATOM 176 C GLY A 11 1.420 -2.379 1.014 1.00 0.00 C ATOM 177 O GLY A 11 2.203 -3.250 1.393 1.00 0.00 O ATOM 0 H GLY A 11 -1.370 -0.704 1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.678 -1.859 2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.492 -2.687 1.965 1.00 0.00 H new ATOM 181 N LYS A 12 1.430 -1.861 -0.227 1.00 0.00 N ATOM 182 CA LYS A 12 2.467 -2.114 -1.259 1.00 0.00 C ATOM 183 C LYS A 12 2.801 -0.835 -2.109 1.00 0.00 C ATOM 184 O LYS A 12 2.986 -0.887 -3.328 1.00 0.00 O ATOM 185 CB LYS A 12 2.202 -3.412 -2.073 1.00 0.00 C ATOM 186 CG LYS A 12 0.896 -3.455 -2.901 1.00 0.00 C ATOM 187 CD LYS A 12 0.733 -4.768 -3.697 1.00 0.00 C ATOM 188 CE LYS A 12 -0.573 -4.873 -4.510 1.00 0.00 C ATOM 189 NZ LYS A 12 -1.770 -5.052 -3.665 1.00 0.00 N ATOM 0 H LYS A 12 0.696 -1.234 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 12 3.399 -2.326 -0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.041 -3.566 -2.752 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.194 -4.253 -1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.044 -3.333 -2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.882 -2.613 -3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.578 -4.871 -4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.780 -5.606 -3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.692 -3.972 -5.112 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.496 -5.711 -5.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.615 -5.116 -4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.675 -5.926 -3.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.865 -4.241 -3.021 1.00 0.00 H new ATOM 202 N ASP A 13 2.932 0.310 -1.407 1.00 0.00 N ATOM 203 CA ASP A 13 3.297 1.639 -1.951 1.00 0.00 C ATOM 204 C ASP A 13 4.344 2.124 -0.964 1.00 0.00 C ATOM 205 O ASP A 13 5.470 2.372 -1.397 1.00 0.00 O ATOM 206 CB ASP A 13 2.108 2.578 -2.160 1.00 0.00 C ATOM 207 CG ASP A 13 2.372 3.768 -3.087 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.762 4.864 -2.687 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.128 3.465 -4.402 1.00 0.00 O ATOM 0 H ASP A 13 2.780 0.337 -0.399 1.00 0.00 H new ATOM 0 HA ASP A 13 3.684 1.597 -2.969 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.276 2.001 -2.564 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.790 2.958 -1.189 1.00 0.00 H new ATOM 215 N VAL A 14 3.966 2.362 0.311 1.00 0.00 N ATOM 216 CA VAL A 14 4.968 2.750 1.343 1.00 0.00 C ATOM 217 C VAL A 14 5.286 1.529 2.285 1.00 0.00 C ATOM 218 O VAL A 14 5.317 1.532 3.517 1.00 0.00 O ATOM 219 CB VAL A 14 4.690 4.099 2.017 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.648 5.211 0.957 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.419 4.086 2.884 1.00 0.00 C ATOM 0 H VAL A 14 3.006 2.297 0.649 1.00 0.00 H new ATOM 0 HA VAL A 14 5.910 2.976 0.844 1.00 0.00 H new ATOM 0 HB VAL A 14 5.510 4.300 2.707 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.450 6.168 1.441 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.606 5.257 0.440 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.857 4.998 0.237 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.276 5.068 3.334 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.557 3.842 2.263 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.522 3.338 3.670 1.00 0.00 H new ATOM 231 N TYR A 15 5.567 0.503 1.503 1.00 0.00 N ATOM 232 CA TYR A 15 5.983 -0.862 1.826 1.00 0.00 C ATOM 233 C TYR A 15 6.886 -1.212 0.601 1.00 0.00 C ATOM 234 O TYR A 15 7.963 -1.765 0.827 1.00 0.00 O ATOM 235 CB TYR A 15 4.830 -1.837 2.111 1.00 0.00 C ATOM 236 CG TYR A 15 5.309 -3.269 2.393 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.833 -3.592 3.648 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.336 -4.224 1.370 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.361 -4.858 3.885 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.866 -5.489 1.608 1.00 0.00 C ATOM 241 CZ TYR A 15 6.374 -5.809 2.866 1.00 0.00 C ATOM 242 OH TYR A 15 6.910 -7.052 3.094 1.00 0.00 O ATOM 0 H TYR A 15 5.502 0.617 0.491 1.00 0.00 H new ATOM 0 HA TYR A 15 6.512 -0.948 2.775 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.259 -1.476 2.967 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.152 -1.848 1.258 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.828 -2.855 4.438 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.945 -3.979 0.394 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.760 -5.103 4.858 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.884 -6.224 0.817 1.00 0.00 H new ATOM 0 HH TYR A 15 6.838 -7.593 2.280 1.00 0.00 H new ATOM 252 N ASP A 16 6.446 -0.978 -0.673 1.00 0.00 N ATOM 253 CA ASP A 16 7.288 -1.218 -1.868 1.00 0.00 C ATOM 254 C ASP A 16 8.408 -0.129 -1.904 1.00 0.00 C ATOM 255 O ASP A 16 9.563 -0.488 -2.153 1.00 0.00 O ATOM 256 CB ASP A 16 6.438 -1.377 -3.136 1.00 0.00 C ATOM 257 CG ASP A 16 7.203 -1.862 -4.374 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.375 -3.050 -4.641 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.669 -0.821 -5.137 1.00 0.00 O ATOM 0 H ASP A 16 5.514 -0.624 -0.889 1.00 0.00 H new ATOM 0 HA ASP A 16 7.803 -2.177 -1.814 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.631 -2.079 -2.928 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.974 -0.418 -3.367 1.00 0.00 H new ATOM 265 N LYS A 17 8.084 1.173 -1.677 1.00 0.00 N ATOM 266 CA LYS A 17 9.105 2.250 -1.614 1.00 0.00 C ATOM 267 C LYS A 17 9.981 2.119 -0.294 1.00 0.00 C ATOM 268 O LYS A 17 11.082 2.673 -0.234 1.00 0.00 O ATOM 269 CB LYS A 17 8.398 3.629 -1.738 1.00 0.00 C ATOM 270 CG LYS A 17 9.299 4.878 -1.885 1.00 0.00 C ATOM 271 CD LYS A 17 10.142 4.929 -3.180 1.00 0.00 C ATOM 272 CE LYS A 17 11.012 6.192 -3.339 1.00 0.00 C ATOM 273 NZ LYS A 17 10.228 7.412 -3.614 1.00 0.00 N ATOM 0 H LYS A 17 7.128 1.499 -1.535 1.00 0.00 H new ATOM 0 HA LYS A 17 9.801 2.156 -2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.732 3.590 -2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.771 3.767 -0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.670 5.767 -1.844 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.973 4.924 -1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.790 4.053 -3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.471 4.858 -4.036 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.594 6.340 -2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.723 6.035 -4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.871 8.224 -3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.692 7.289 -4.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.568 7.584 -2.829 1.00 0.00 H new ATOM 286 N VAL A 18 9.482 1.382 0.738 1.00 0.00 N ATOM 287 CA VAL A 18 10.171 1.104 2.025 1.00 0.00 C ATOM 288 C VAL A 18 11.214 -0.029 1.837 1.00 0.00 C ATOM 289 O VAL A 18 12.380 0.166 2.195 1.00 0.00 O ATOM 290 CB VAL A 18 9.162 0.956 3.213 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.703 0.300 4.488 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.465 2.281 3.580 1.00 0.00 C ATOM 0 H VAL A 18 8.558 0.952 0.692 1.00 0.00 H new ATOM 0 HA VAL A 18 10.761 1.967 2.334 1.00 0.00 H new ATOM 0 HB VAL A 18 8.436 0.256 2.799 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.913 0.254 5.237 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.046 -0.709 4.260 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.535 0.888 4.875 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.778 2.113 4.410 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.214 3.017 3.872 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.909 2.651 2.718 1.00 0.00 H new ATOM 302 N LYS A 19 10.802 -1.194 1.301 1.00 0.00 N ATOM 303 CA LYS A 19 11.717 -2.331 1.012 1.00 0.00 C ATOM 304 C LYS A 19 12.849 -1.979 -0.030 1.00 0.00 C ATOM 305 O LYS A 19 13.871 -2.669 -0.069 1.00 0.00 O ATOM 306 CB LYS A 19 10.823 -3.525 0.568 1.00 0.00 C ATOM 307 CG LYS A 19 11.503 -4.911 0.447 1.00 0.00 C ATOM 308 CD LYS A 19 11.961 -5.285 -0.979 1.00 0.00 C ATOM 309 CE LYS A 19 12.640 -6.665 -1.039 1.00 0.00 C ATOM 310 NZ LYS A 19 13.058 -7.002 -2.412 1.00 0.00 N ATOM 0 H LYS A 19 9.830 -1.380 1.054 1.00 0.00 H new ATOM 0 HA LYS A 19 12.280 -2.593 1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.000 -3.613 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.385 -3.278 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.368 -4.935 1.109 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.809 -5.673 0.802 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.100 -5.279 -1.647 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.654 -4.527 -1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.509 -6.673 -0.381 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.953 -7.426 -0.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.512 -7.938 -2.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.225 -7.018 -3.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.733 -6.288 -2.755 1.00 0.00 H new ATOM 323 N GLU A 20 12.668 -0.906 -0.839 1.00 0.00 N ATOM 324 CA GLU A 20 13.643 -0.419 -1.828 1.00 0.00 C ATOM 325 C GLU A 20 14.726 0.482 -1.191 1.00 0.00 C ATOM 326 O GLU A 20 15.912 0.151 -1.185 1.00 0.00 O ATOM 327 CB GLU A 20 12.855 0.192 -3.006 1.00 0.00 C ATOM 328 CG GLU A 20 13.666 0.639 -4.237 1.00 0.00 C ATOM 329 CD GLU A 20 14.320 -0.505 -5.019 1.00 0.00 C ATOM 330 OE1 GLU A 20 13.743 -1.140 -5.901 1.00 0.00 O ATOM 331 OE2 GLU A 20 15.613 -0.734 -4.620 1.00 0.00 O ATOM 0 H GLU A 20 11.816 -0.346 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 20 14.240 -1.237 -2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.117 -0.540 -3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.304 1.055 -2.633 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.008 1.191 -4.908 1.00 0.00 H new ATOM 0 HG3 GLU A 20 14.443 1.331 -3.912 1.00 0.00 H new HETATM 339 N NH2 A 21 14.333 1.571 -0.561 1.00 0.00 N TER 342 NH2 A 21