USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=3 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= -0.193 X(o=-0.19,f=-0.016) USER MOD Single : A 6 MET CE :methyl -171:sc= 0 (180deg=-0.0515) 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 -13.322 -3.141 -1.399 1.00 0.00 C HETATM 2 O ACE A 1B -13.259 -4.320 -1.052 1.00 0.00 O HETATM 3 CH3 ACE A 1B -12.782 -2.756 -2.782 1.00 0.00 C HETATM 0 H1 ACE A 1B -13.585 -2.322 -3.378 1.00 0.00 H new HETATM 0 H2 ACE A 1B -11.979 -2.028 -2.669 1.00 0.00 H new HETATM 0 H3 ACE A 1B -12.398 -3.645 -3.283 1.00 0.00 H new ATOM 7 N GLU A 1 -13.858 -2.265 -0.530 1.00 0.00 N ATOM 8 CA GLU A 1 -14.240 -0.865 -0.864 1.00 0.00 C ATOM 9 C GLU A 1 -13.035 0.139 -0.776 1.00 0.00 C ATOM 10 O GLU A 1 -11.869 -0.214 -0.998 1.00 0.00 O ATOM 11 CB GLU A 1 -15.460 -0.530 0.068 1.00 0.00 C ATOM 12 CG GLU A 1 -16.818 -1.208 -0.224 1.00 0.00 C ATOM 13 CD GLU A 1 -16.964 -2.660 0.244 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.919 -3.625 -0.519 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.148 -2.753 1.600 1.00 0.00 O ATOM 0 H GLU A 1 -14.044 -2.506 0.443 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.535 -0.760 -1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.176 -0.783 1.090 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.614 0.549 0.037 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.604 -0.616 0.245 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.993 -1.175 -1.299 1.00 0.00 H new ATOM 23 N SER A 2 -13.338 1.416 -0.456 1.00 0.00 N ATOM 24 CA SER A 2 -12.344 2.512 -0.277 1.00 0.00 C ATOM 25 C SER A 2 -11.210 2.150 0.696 1.00 0.00 C ATOM 26 O SER A 2 -10.045 2.319 0.346 1.00 0.00 O ATOM 27 CB SER A 2 -13.078 3.793 0.137 1.00 0.00 C ATOM 28 OG SER A 2 -12.255 4.942 -0.031 1.00 0.00 O ATOM 0 H SER A 2 -14.299 1.726 -0.311 1.00 0.00 H new ATOM 0 HA SER A 2 -11.846 2.677 -1.232 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.984 3.903 -0.458 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.388 3.715 1.179 1.00 0.00 H new ATOM 0 HG SER A 2 -12.752 5.742 0.240 1.00 0.00 H new ATOM 34 N ALA A 3 -11.578 1.640 1.887 1.00 0.00 N ATOM 35 CA ALA A 3 -10.591 1.177 2.908 1.00 0.00 C ATOM 36 C ALA A 3 -9.920 -0.233 2.680 1.00 0.00 C ATOM 37 O ALA A 3 -9.409 -0.906 3.578 1.00 0.00 O ATOM 38 CB ALA A 3 -11.268 1.257 4.274 1.00 0.00 C ATOM 0 H ALA A 3 -12.551 1.534 2.175 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.735 1.847 2.824 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.573 0.925 5.045 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.565 2.287 4.473 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.150 0.617 4.281 1.00 0.00 H new ATOM 44 N LYS A 4 -9.978 -0.617 1.414 1.00 0.00 N ATOM 45 CA LYS A 4 -9.419 -1.819 0.757 1.00 0.00 C ATOM 46 C LYS A 4 -8.909 -1.498 -0.720 1.00 0.00 C ATOM 47 O LYS A 4 -8.752 -2.368 -1.579 1.00 0.00 O ATOM 48 CB LYS A 4 -10.363 -3.046 0.853 1.00 0.00 C ATOM 49 CG LYS A 4 -9.697 -4.376 1.270 1.00 0.00 C ATOM 50 CD LYS A 4 -8.673 -4.955 0.266 1.00 0.00 C ATOM 51 CE LYS A 4 -8.043 -6.301 0.678 1.00 0.00 C ATOM 52 NZ LYS A 4 -8.987 -7.434 0.609 1.00 0.00 N ATOM 0 H LYS A 4 -10.471 -0.038 0.734 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.531 -2.115 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.153 -2.817 1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.841 -3.189 -0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.196 -4.226 2.226 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.479 -5.118 1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.165 -5.082 -0.698 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.875 -4.226 0.124 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.190 -6.508 0.031 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.659 -6.218 1.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.502 -8.308 0.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.790 -7.256 1.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.335 -7.537 -0.366 1.00 0.00 H new ATOM 65 N HIS A 5 -8.679 -0.199 -0.954 1.00 0.00 N ATOM 66 CA HIS A 5 -8.146 0.469 -2.158 1.00 0.00 C ATOM 67 C HIS A 5 -7.013 1.395 -1.610 1.00 0.00 C ATOM 68 O HIS A 5 -5.923 1.397 -2.188 1.00 0.00 O ATOM 69 CB HIS A 5 -9.183 1.235 -3.014 1.00 0.00 C ATOM 70 CG HIS A 5 -10.133 0.375 -3.843 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.459 0.723 -4.085 1.00 0.00 N ATOM 72 CD2 HIS A 5 -9.765 -0.742 -4.616 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.777 -0.256 -4.993 1.00 0.00 C ATOM 74 NE2 HIS A 5 -10.836 -1.177 -5.370 1.00 0.00 N ATOM 0 H HIS A 5 -8.883 0.487 -0.228 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.789 -0.272 -2.873 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.778 1.863 -2.352 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.646 1.902 -3.689 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.784 -1.194 -4.619 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.772 -0.300 -5.411 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.906 -1.959 -6.021 1.00 0.00 H new ATOM 82 N MET A 6 -7.265 2.219 -0.551 1.00 0.00 N ATOM 83 CA MET A 6 -6.259 3.078 0.101 1.00 0.00 C ATOM 84 C MET A 6 -5.332 2.119 0.888 1.00 0.00 C ATOM 85 O MET A 6 -4.131 2.175 0.662 1.00 0.00 O ATOM 86 CB MET A 6 -6.891 4.232 0.931 1.00 0.00 C ATOM 87 CG MET A 6 -7.853 3.890 2.082 1.00 0.00 C ATOM 88 SD MET A 6 -8.017 5.283 3.233 1.00 0.00 S ATOM 89 CE MET A 6 -6.538 5.122 4.256 1.00 0.00 C ATOM 0 H MET A 6 -8.190 2.298 -0.128 1.00 0.00 H new ATOM 0 HA MET A 6 -5.666 3.635 -0.625 1.00 0.00 H new ATOM 0 HB2 MET A 6 -6.074 4.820 1.350 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.427 4.880 0.237 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.832 3.632 1.677 1.00 0.00 H new ATOM 0 HG3 MET A 6 -7.488 3.013 2.617 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.600 5.814 5.096 1.00 0.00 H new ATOM 0 HE2 MET A 6 -6.464 4.101 4.631 1.00 0.00 H new ATOM 0 HE3 MET A 6 -5.656 5.354 3.659 1.00 0.00 H new ATOM 99 N PHE A 7 -5.868 1.230 1.748 1.00 0.00 N ATOM 100 CA PHE A 7 -5.095 0.216 2.504 1.00 0.00 C ATOM 101 C PHE A 7 -4.379 -0.797 1.562 1.00 0.00 C ATOM 102 O PHE A 7 -3.280 -1.244 1.895 1.00 0.00 O ATOM 103 CB PHE A 7 -6.061 -0.485 3.485 1.00 0.00 C ATOM 104 CG PHE A 7 -6.185 0.203 4.846 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.264 -0.075 5.858 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.201 1.136 5.074 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.355 0.578 7.083 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.293 1.786 6.298 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.369 1.509 7.306 1.00 0.00 C ATOM 0 H PHE A 7 -6.869 1.193 1.942 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.296 0.704 3.062 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.049 -0.540 3.027 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.724 -1.510 3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.480 -0.798 5.689 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.917 1.352 4.295 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.639 0.364 7.863 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.080 2.506 6.469 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.439 2.015 8.258 1.00 0.00 H new ATOM 119 N ASP A 8 -5.001 -1.160 0.413 1.00 0.00 N ATOM 120 CA ASP A 8 -4.384 -2.070 -0.598 1.00 0.00 C ATOM 121 C ASP A 8 -3.124 -1.378 -1.211 1.00 0.00 C ATOM 122 O ASP A 8 -2.064 -2.005 -1.296 1.00 0.00 O ATOM 123 CB ASP A 8 -5.433 -2.399 -1.682 1.00 0.00 C ATOM 124 CG ASP A 8 -5.085 -3.585 -2.590 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.511 -3.463 -3.672 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.482 -4.784 -2.054 1.00 0.00 O ATOM 0 H ASP A 8 -5.934 -0.837 0.158 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.066 -3.003 -0.134 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.385 -2.604 -1.193 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.578 -1.516 -2.304 1.00 0.00 H new ATOM 132 N ARG A 9 -3.268 -0.087 -1.616 1.00 0.00 N ATOM 133 CA ARG A 9 -2.159 0.734 -2.161 1.00 0.00 C ATOM 134 C ARG A 9 -1.093 0.963 -1.067 1.00 0.00 C ATOM 135 O ARG A 9 0.046 0.540 -1.253 1.00 0.00 O ATOM 136 CB ARG A 9 -2.639 2.068 -2.789 1.00 0.00 C ATOM 137 CG ARG A 9 -3.500 1.962 -4.070 1.00 0.00 C ATOM 138 CD ARG A 9 -2.747 1.440 -5.314 1.00 0.00 C ATOM 139 NE ARG A 9 -3.615 1.392 -6.519 1.00 0.00 N ATOM 140 CZ ARG A 9 -3.756 2.387 -7.418 1.00 0.00 C ATOM 141 NH1 ARG A 9 -3.131 3.561 -7.336 1.00 0.00 N ATOM 142 NH2 ARG A 9 -4.565 2.187 -8.442 1.00 0.00 N ATOM 0 H ARG A 9 -4.157 0.411 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.709 0.176 -2.983 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.212 2.611 -2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.761 2.672 -3.018 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.344 1.302 -3.870 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.911 2.946 -4.297 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.889 2.082 -5.512 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.358 0.443 -5.109 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.147 0.537 -6.679 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.500 3.750 -6.557 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.283 4.271 -8.052 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.061 1.300 -8.535 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.694 2.919 -9.140 1.00 0.00 H new ATOM 155 N ILE A 10 -1.463 1.567 0.080 1.00 0.00 N ATOM 156 CA ILE A 10 -0.559 1.800 1.255 1.00 0.00 C ATOM 157 C ILE A 10 0.289 0.541 1.641 1.00 0.00 C ATOM 158 O ILE A 10 1.488 0.653 1.911 1.00 0.00 O ATOM 159 CB ILE A 10 -1.476 2.372 2.381 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.887 3.835 2.058 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.966 2.236 3.826 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.109 4.341 2.820 1.00 0.00 C ATOM 0 H ILE A 10 -2.409 1.917 0.232 1.00 0.00 H new ATOM 0 HA ILE A 10 0.228 2.520 1.030 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.351 1.722 2.368 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.044 4.491 2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.085 3.914 0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.693 2.671 4.511 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.828 1.182 4.065 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.015 2.758 3.927 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.319 5.370 2.529 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.969 3.715 2.585 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.912 4.300 3.891 1.00 0.00 H new ATOM 174 N GLY A 11 -0.375 -0.631 1.644 1.00 0.00 N ATOM 175 CA GLY A 11 0.254 -1.941 1.915 1.00 0.00 C ATOM 176 C GLY A 11 1.417 -2.356 0.977 1.00 0.00 C ATOM 177 O GLY A 11 2.223 -3.200 1.368 1.00 0.00 O ATOM 0 H GLY A 11 -1.375 -0.697 1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.627 -1.935 2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.518 -2.708 1.861 1.00 0.00 H new ATOM 181 N LYS A 12 1.419 -1.845 -0.270 1.00 0.00 N ATOM 182 CA LYS A 12 2.478 -2.064 -1.287 1.00 0.00 C ATOM 183 C LYS A 12 2.807 -0.741 -2.072 1.00 0.00 C ATOM 184 O LYS A 12 2.957 -0.723 -3.298 1.00 0.00 O ATOM 185 CB LYS A 12 2.206 -3.287 -2.212 1.00 0.00 C ATOM 186 CG LYS A 12 2.237 -4.672 -1.528 1.00 0.00 C ATOM 187 CD LYS A 12 2.104 -5.847 -2.520 1.00 0.00 C ATOM 188 CE LYS A 12 2.121 -7.245 -1.869 1.00 0.00 C ATOM 189 NZ LYS A 12 3.440 -7.622 -1.323 1.00 0.00 N ATOM 0 H LYS A 12 0.664 -1.251 -0.612 1.00 0.00 H new ATOM 0 HA LYS A 12 3.383 -2.335 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.229 -3.155 -2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.945 -3.283 -3.014 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.171 -4.776 -0.976 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.428 -4.728 -0.799 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.174 -5.732 -3.076 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.917 -5.788 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.383 -7.273 -1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.817 -7.986 -2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.383 -8.571 -0.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.144 -7.626 -2.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.723 -6.936 -0.595 1.00 0.00 H new ATOM 202 N ASP A 13 2.965 0.366 -1.317 1.00 0.00 N ATOM 203 CA ASP A 13 3.333 1.716 -1.807 1.00 0.00 C ATOM 204 C ASP A 13 4.388 2.151 -0.807 1.00 0.00 C ATOM 205 O ASP A 13 5.515 2.400 -1.238 1.00 0.00 O ATOM 206 CB ASP A 13 2.154 2.674 -1.975 1.00 0.00 C ATOM 207 CG ASP A 13 2.431 3.909 -2.836 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.823 4.982 -2.376 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.197 3.676 -4.167 1.00 0.00 O ATOM 0 H ASP A 13 2.835 0.345 -0.306 1.00 0.00 H new ATOM 0 HA ASP A 13 3.710 1.713 -2.830 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.321 2.125 -2.414 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.833 3.005 -0.987 1.00 0.00 H new ATOM 215 N VAL A 14 4.020 2.344 0.479 1.00 0.00 N ATOM 216 CA VAL A 14 5.035 2.680 1.517 1.00 0.00 C ATOM 217 C VAL A 14 5.364 1.417 2.399 1.00 0.00 C ATOM 218 O VAL A 14 5.420 1.365 3.629 1.00 0.00 O ATOM 219 CB VAL A 14 4.770 3.998 2.254 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.716 5.158 1.247 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.513 3.949 3.141 1.00 0.00 C ATOM 0 H VAL A 14 3.062 2.277 0.821 1.00 0.00 H new ATOM 0 HA VAL A 14 5.972 2.924 1.017 1.00 0.00 H new ATOM 0 HB VAL A 14 5.601 4.165 2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.527 6.092 1.777 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.667 5.226 0.719 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.915 4.980 0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.379 4.911 3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.641 3.734 2.524 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.628 3.167 3.892 1.00 0.00 H new ATOM 231 N TYR A 15 5.625 0.425 1.567 1.00 0.00 N ATOM 232 CA TYR A 15 6.040 -0.956 1.816 1.00 0.00 C ATOM 233 C TYR A 15 6.931 -1.243 0.565 1.00 0.00 C ATOM 234 O TYR A 15 8.008 -1.809 0.752 1.00 0.00 O ATOM 235 CB TYR A 15 4.881 -1.933 2.055 1.00 0.00 C ATOM 236 CG TYR A 15 5.342 -3.385 2.247 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.838 -3.800 3.486 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.374 -4.267 1.161 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.346 -5.086 3.643 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.881 -5.554 1.320 1.00 0.00 C ATOM 241 CZ TYR A 15 6.363 -5.967 2.562 1.00 0.00 C ATOM 242 OH TYR A 15 6.877 -7.230 2.713 1.00 0.00 O ATOM 0 H TYR A 15 5.541 0.586 0.563 1.00 0.00 H new ATOM 0 HA TYR A 15 6.579 -1.098 2.753 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.324 -1.616 2.937 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.194 -1.886 1.210 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.827 -3.120 4.325 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.005 -3.949 0.197 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.727 -5.402 4.603 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.901 -6.233 0.481 1.00 0.00 H new ATOM 0 HH TYR A 15 6.811 -7.714 1.863 1.00 0.00 H new ATOM 252 N ASP A 16 6.479 -0.944 -0.691 1.00 0.00 N ATOM 253 CA ASP A 16 7.311 -1.123 -1.905 1.00 0.00 C ATOM 254 C ASP A 16 8.445 -0.048 -1.888 1.00 0.00 C ATOM 255 O ASP A 16 9.594 -0.404 -2.166 1.00 0.00 O ATOM 256 CB ASP A 16 6.453 -1.204 -3.175 1.00 0.00 C ATOM 257 CG ASP A 16 7.209 -1.599 -4.449 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.641 -0.781 -5.261 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.347 -2.958 -4.570 1.00 0.00 O ATOM 0 H ASP A 16 5.545 -0.580 -0.880 1.00 0.00 H new ATOM 0 HA ASP A 16 7.815 -2.089 -1.908 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.653 -1.925 -3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.981 -0.235 -3.338 1.00 0.00 H new ATOM 265 N LYS A 17 8.137 1.240 -1.583 1.00 0.00 N ATOM 266 CA LYS A 17 9.163 2.308 -1.462 1.00 0.00 C ATOM 267 C LYS A 17 10.064 2.061 -0.179 1.00 0.00 C ATOM 268 O LYS A 17 11.211 2.514 -0.143 1.00 0.00 O ATOM 269 CB LYS A 17 8.431 3.681 -1.461 1.00 0.00 C ATOM 270 CG LYS A 17 9.295 4.966 -1.529 1.00 0.00 C ATOM 271 CD LYS A 17 9.800 5.563 -0.195 1.00 0.00 C ATOM 272 CE LYS A 17 8.696 6.065 0.757 1.00 0.00 C ATOM 273 NZ LYS A 17 9.264 6.700 1.958 1.00 0.00 N ATOM 0 H LYS A 17 7.184 1.564 -1.416 1.00 0.00 H new ATOM 0 HA LYS A 17 9.852 2.299 -2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.745 3.694 -2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.823 3.735 -0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.164 4.753 -2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.715 5.733 -2.042 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.389 4.807 0.324 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.471 6.393 -0.417 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.060 6.779 0.233 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.061 5.229 1.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.493 7.026 2.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.851 6.011 2.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.849 7.512 1.677 1.00 0.00 H new ATOM 286 N VAL A 18 9.541 1.321 0.838 1.00 0.00 N ATOM 287 CA VAL A 18 10.250 0.945 2.090 1.00 0.00 C ATOM 288 C VAL A 18 11.281 -0.182 1.817 1.00 0.00 C ATOM 289 O VAL A 18 12.453 -0.022 2.173 1.00 0.00 O ATOM 290 CB VAL A 18 9.255 0.734 3.281 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.805 -0.008 4.504 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.579 2.041 3.741 1.00 0.00 C ATOM 0 H VAL A 18 8.587 0.960 0.806 1.00 0.00 H new ATOM 0 HA VAL A 18 10.862 1.776 2.442 1.00 0.00 H new ATOM 0 HB VAL A 18 8.515 0.070 2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.024 -0.092 5.260 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.132 -1.005 4.208 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.650 0.544 4.915 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.902 1.829 4.568 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.341 2.749 4.068 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.016 2.471 2.912 1.00 0.00 H new ATOM 302 N LYS A 19 10.851 -1.303 1.209 1.00 0.00 N ATOM 303 CA LYS A 19 11.750 -2.427 0.834 1.00 0.00 C ATOM 304 C LYS A 19 12.870 -2.017 -0.201 1.00 0.00 C ATOM 305 O LYS A 19 13.885 -2.712 -0.303 1.00 0.00 O ATOM 306 CB LYS A 19 10.840 -3.582 0.327 1.00 0.00 C ATOM 307 CG LYS A 19 11.505 -4.964 0.106 1.00 0.00 C ATOM 308 CD LYS A 19 11.937 -5.248 -1.348 1.00 0.00 C ATOM 309 CE LYS A 19 12.602 -6.627 -1.509 1.00 0.00 C ATOM 310 NZ LYS A 19 12.995 -6.878 -2.907 1.00 0.00 N ATOM 0 H LYS A 19 9.874 -1.462 0.961 1.00 0.00 H new ATOM 0 HA LYS A 19 12.322 -2.752 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.026 -3.709 1.041 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.391 -3.269 -0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.380 -5.038 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.809 -5.741 0.422 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.065 -5.191 -2.000 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.631 -4.474 -1.675 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.481 -6.685 -0.867 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.914 -7.405 -1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.440 -7.815 -2.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.152 -6.847 -3.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.671 -6.149 -3.214 1.00 0.00 H new ATOM 323 N GLU A 20 12.688 -0.890 -0.933 1.00 0.00 N ATOM 324 CA GLU A 20 13.651 -0.346 -1.904 1.00 0.00 C ATOM 325 C GLU A 20 14.753 0.489 -1.214 1.00 0.00 C ATOM 326 O GLU A 20 15.932 0.134 -1.231 1.00 0.00 O ATOM 327 CB GLU A 20 12.848 0.352 -3.023 1.00 0.00 C ATOM 328 CG GLU A 20 13.599 0.653 -4.329 1.00 0.00 C ATOM 329 CD GLU A 20 14.589 1.823 -4.275 1.00 0.00 C ATOM 330 OE1 GLU A 20 14.242 3.003 -4.240 1.00 0.00 O ATOM 331 OE2 GLU A 20 15.894 1.401 -4.270 1.00 0.00 O ATOM 0 H GLU A 20 11.843 -0.324 -0.857 1.00 0.00 H new ATOM 0 HA GLU A 20 14.233 -1.132 -2.385 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.986 -0.271 -3.262 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.462 1.292 -2.629 1.00 0.00 H new ATOM 0 HG2 GLU A 20 14.141 -0.244 -4.629 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.866 0.858 -5.109 1.00 0.00 H new HETATM 339 N NH2 A 21 14.386 1.545 -0.515 1.00 0.00 N TER 342 NH2 A 21