USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (0 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 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -140:sc=-0.00744 (180deg=-0.926) 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= -0.0394 X(o=-0.039,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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.789 -2.113 -1.089 1.00 0.00 N ATOM 8 CA GLU A 1 -14.195 -0.685 -1.059 1.00 0.00 C ATOM 9 C GLU A 1 -12.996 0.303 -0.855 1.00 0.00 C ATOM 10 O GLU A 1 -11.832 -0.017 -1.128 1.00 0.00 O ATOM 11 CB GLU A 1 -15.333 -0.552 0.010 1.00 0.00 C ATOM 12 CG GLU A 1 -16.686 -1.243 -0.262 1.00 0.00 C ATOM 13 CD GLU A 1 -16.748 -2.749 0.021 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.750 -3.605 -0.863 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.800 -3.023 1.364 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.333 -2.613 -1.821 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.774 -2.181 -1.305 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.975 -2.546 -0.162 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.579 -0.382 -2.033 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.948 -0.938 0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.527 0.511 0.156 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.449 -0.750 0.340 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.950 -1.080 -1.307 1.00 0.00 H new ATOM 23 N SER A 2 -13.302 1.525 -0.375 1.00 0.00 N ATOM 24 CA SER A 2 -12.306 2.599 -0.116 1.00 0.00 C ATOM 25 C SER A 2 -11.191 2.167 0.843 1.00 0.00 C ATOM 26 O SER A 2 -10.021 2.295 0.494 1.00 0.00 O ATOM 27 CB SER A 2 -13.033 3.864 0.354 1.00 0.00 C ATOM 28 OG SER A 2 -12.192 5.009 0.271 1.00 0.00 O ATOM 0 H SER A 2 -14.258 1.803 -0.152 1.00 0.00 H new ATOM 0 HA SER A 2 -11.792 2.819 -1.052 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.924 4.020 -0.254 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.369 3.731 1.383 1.00 0.00 H new ATOM 0 HG SER A 2 -12.685 5.799 0.576 1.00 0.00 H new ATOM 34 N ALA A 3 -11.576 1.643 2.020 1.00 0.00 N ATOM 35 CA ALA A 3 -10.604 1.120 3.023 1.00 0.00 C ATOM 36 C ALA A 3 -9.964 -0.291 2.759 1.00 0.00 C ATOM 37 O ALA A 3 -9.420 -0.966 3.637 1.00 0.00 O ATOM 38 CB ALA A 3 -11.271 1.186 4.396 1.00 0.00 C ATOM 0 H ALA A 3 -12.551 1.566 2.309 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.730 1.767 2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.583 0.809 5.153 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.532 2.219 4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.175 0.577 4.391 1.00 0.00 H new ATOM 44 N LYS A 4 -10.087 -0.682 1.499 1.00 0.00 N ATOM 45 CA LYS A 4 -9.565 -1.896 0.839 1.00 0.00 C ATOM 46 C LYS A 4 -8.978 -1.592 -0.606 1.00 0.00 C ATOM 47 O LYS A 4 -8.731 -2.489 -1.415 1.00 0.00 O ATOM 48 CB LYS A 4 -10.587 -3.059 0.827 1.00 0.00 C ATOM 49 CG LYS A 4 -10.943 -3.676 2.197 1.00 0.00 C ATOM 50 CD LYS A 4 -11.947 -4.840 2.079 1.00 0.00 C ATOM 51 CE LYS A 4 -12.303 -5.455 3.445 1.00 0.00 C ATOM 52 NZ LYS A 4 -13.263 -6.564 3.303 1.00 0.00 N ATOM 0 H LYS A 4 -10.606 -0.106 0.836 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.729 -2.236 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.507 -2.700 0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.196 -3.850 0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.033 -4.033 2.678 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.362 -2.903 2.842 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.857 -4.483 1.597 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.528 -5.613 1.435 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.396 -5.817 3.930 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.726 -4.687 4.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.482 -6.956 4.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.137 -6.212 2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.849 -7.307 2.705 1.00 0.00 H new ATOM 65 N HIS A 5 -8.775 -0.294 -0.880 1.00 0.00 N ATOM 66 CA HIS A 5 -8.190 0.334 -2.081 1.00 0.00 C ATOM 67 C HIS A 5 -7.052 1.250 -1.524 1.00 0.00 C ATOM 68 O HIS A 5 -5.962 1.229 -2.097 1.00 0.00 O ATOM 69 CB HIS A 5 -9.236 1.030 -2.983 1.00 0.00 C ATOM 70 CG HIS A 5 -8.605 1.637 -4.234 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.405 3.001 -4.422 1.00 0.00 N ATOM 72 CD2 HIS A 5 -7.984 0.894 -5.252 1.00 0.00 C ATOM 73 CE1 HIS A 5 -7.666 2.948 -5.578 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.371 1.741 -6.153 1.00 0.00 N ATOM 0 H HIS A 5 -9.043 0.416 -0.198 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.779 -0.394 -2.781 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.998 0.308 -3.276 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.739 1.813 -2.416 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.986 -0.184 -5.320 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.316 3.862 -6.035 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.848 1.529 -7.003 1.00 0.00 H new ATOM 82 N MET A 6 -7.307 2.085 -0.477 1.00 0.00 N ATOM 83 CA MET A 6 -6.298 2.935 0.183 1.00 0.00 C ATOM 84 C MET A 6 -5.367 1.975 0.960 1.00 0.00 C ATOM 85 O MET A 6 -4.167 2.038 0.737 1.00 0.00 O ATOM 86 CB MET A 6 -6.901 4.097 1.024 1.00 0.00 C ATOM 87 CG MET A 6 -7.864 3.782 2.181 1.00 0.00 C ATOM 88 SD MET A 6 -7.787 5.099 3.420 1.00 0.00 S ATOM 89 CE MET A 6 -9.165 4.635 4.487 1.00 0.00 C ATOM 0 H MET A 6 -8.237 2.181 -0.069 1.00 0.00 H new ATOM 0 HA MET A 6 -5.718 3.491 -0.553 1.00 0.00 H new ATOM 0 HB2 MET A 6 -6.068 4.664 1.439 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.426 4.759 0.335 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.882 3.685 1.803 1.00 0.00 H new ATOM 0 HG3 MET A 6 -7.601 2.827 2.636 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.250 5.352 5.303 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.089 4.632 3.908 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.990 3.640 4.895 1.00 0.00 H new ATOM 99 N PHE A 7 -5.895 1.077 1.812 1.00 0.00 N ATOM 100 CA PHE A 7 -5.110 0.065 2.555 1.00 0.00 C ATOM 101 C PHE A 7 -4.378 -0.934 1.608 1.00 0.00 C ATOM 102 O PHE A 7 -3.279 -1.380 1.943 1.00 0.00 O ATOM 103 CB PHE A 7 -6.081 -0.654 3.517 1.00 0.00 C ATOM 104 CG PHE A 7 -6.165 -0.019 4.906 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.247 -0.379 5.896 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.128 0.958 5.179 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.290 0.234 7.143 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.170 1.568 6.426 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.252 1.208 7.411 1.00 0.00 C ATOM 0 H PHE A 7 -6.895 1.031 2.009 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.314 0.553 3.117 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.076 -0.663 3.072 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.769 -1.693 3.622 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.503 -1.135 5.692 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.841 1.239 4.418 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.578 -0.044 7.905 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.915 2.322 6.633 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.285 1.683 8.381 1.00 0.00 H new ATOM 119 N ASP A 8 -4.989 -1.277 0.449 1.00 0.00 N ATOM 120 CA ASP A 8 -4.370 -2.171 -0.571 1.00 0.00 C ATOM 121 C ASP A 8 -3.113 -1.473 -1.166 1.00 0.00 C ATOM 122 O ASP A 8 -2.046 -2.091 -1.203 1.00 0.00 O ATOM 123 CB ASP A 8 -5.411 -2.491 -1.669 1.00 0.00 C ATOM 124 CG ASP A 8 -5.044 -3.654 -2.599 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.310 -4.830 -2.351 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.387 -3.230 -3.726 1.00 0.00 O ATOM 0 H ASP A 8 -5.919 -0.947 0.191 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.057 -3.110 -0.115 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.363 -2.717 -1.189 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.563 -1.597 -2.274 1.00 0.00 H new ATOM 132 N ARG A 9 -3.259 -0.194 -1.611 1.00 0.00 N ATOM 133 CA ARG A 9 -2.117 0.595 -2.142 1.00 0.00 C ATOM 134 C ARG A 9 -1.092 0.885 -1.021 1.00 0.00 C ATOM 135 O ARG A 9 0.064 0.507 -1.193 1.00 0.00 O ATOM 136 CB ARG A 9 -2.487 1.810 -3.023 1.00 0.00 C ATOM 137 CG ARG A 9 -3.220 2.990 -2.353 1.00 0.00 C ATOM 138 CD ARG A 9 -3.938 3.911 -3.359 1.00 0.00 C ATOM 139 NE ARG A 9 -4.704 4.969 -2.658 1.00 0.00 N ATOM 140 CZ ARG A 9 -5.483 5.882 -3.268 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.646 5.960 -4.588 1.00 0.00 N ATOM 142 NH2 ARG A 9 -6.125 6.753 -2.512 1.00 0.00 N ATOM 0 H ARG A 9 -4.148 0.306 -1.612 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.622 -0.040 -2.877 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.568 2.195 -3.465 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.110 1.452 -3.843 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.949 2.600 -1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.502 3.578 -1.781 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.206 4.368 -4.025 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.611 3.321 -3.981 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.636 5.008 -1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.165 5.302 -5.201 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.252 6.678 -4.985 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.023 6.721 -1.498 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.723 7.458 -2.942 1.00 0.00 H new ATOM 155 N ILE A 10 -1.493 1.460 0.131 1.00 0.00 N ATOM 156 CA ILE A 10 -0.600 1.729 1.307 1.00 0.00 C ATOM 157 C ILE A 10 0.275 0.492 1.705 1.00 0.00 C ATOM 158 O ILE A 10 1.473 0.635 1.966 1.00 0.00 O ATOM 159 CB ILE A 10 -1.529 2.288 2.428 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.976 3.736 2.094 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.018 2.177 3.876 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.204 4.221 2.860 1.00 0.00 C ATOM 0 H ILE A 10 -2.456 1.759 0.286 1.00 0.00 H new ATOM 0 HA ILE A 10 0.167 2.469 1.077 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.386 1.615 2.419 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.147 4.413 2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.183 3.800 1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.757 2.601 4.556 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.856 1.128 4.125 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.079 2.723 3.973 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.440 5.242 2.560 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.051 3.572 2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.999 4.195 3.930 1.00 0.00 H new ATOM 174 N GLY A 11 -0.361 -0.696 1.727 1.00 0.00 N ATOM 175 CA GLY A 11 0.305 -1.986 2.013 1.00 0.00 C ATOM 176 C GLY A 11 1.462 -2.414 1.068 1.00 0.00 C ATOM 177 O GLY A 11 2.245 -3.293 1.430 1.00 0.00 O ATOM 0 H GLY A 11 -1.360 -0.790 1.545 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.697 -1.946 3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.453 -2.769 1.994 1.00 0.00 H new ATOM 181 N LYS A 12 1.484 -1.858 -0.156 1.00 0.00 N ATOM 182 CA LYS A 12 2.531 -2.073 -1.183 1.00 0.00 C ATOM 183 C LYS A 12 2.839 -0.762 -2.001 1.00 0.00 C ATOM 184 O LYS A 12 2.993 -0.770 -3.225 1.00 0.00 O ATOM 185 CB LYS A 12 2.226 -3.347 -2.023 1.00 0.00 C ATOM 186 CG LYS A 12 3.438 -3.928 -2.789 1.00 0.00 C ATOM 187 CD LYS A 12 3.169 -5.262 -3.516 1.00 0.00 C ATOM 188 CE LYS A 12 2.244 -5.148 -4.744 1.00 0.00 C ATOM 189 NZ LYS A 12 2.076 -6.450 -5.415 1.00 0.00 N ATOM 0 H LYS A 12 0.750 -1.224 -0.473 1.00 0.00 H new ATOM 0 HA LYS A 12 3.480 -2.286 -0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.832 -4.116 -1.359 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.440 -3.112 -2.741 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.773 -3.193 -3.521 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.258 -4.073 -2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.122 -5.686 -3.833 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.727 -5.964 -2.809 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.270 -4.769 -4.434 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.658 -4.426 -5.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.448 -6.339 -6.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.003 -6.799 -5.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.658 -7.132 -4.750 1.00 0.00 H new ATOM 202 N ASP A 13 2.968 0.364 -1.270 1.00 0.00 N ATOM 203 CA ASP A 13 3.311 1.714 -1.779 1.00 0.00 C ATOM 204 C ASP A 13 4.341 2.187 -0.768 1.00 0.00 C ATOM 205 O ASP A 13 5.470 2.451 -1.183 1.00 0.00 O ATOM 206 CB ASP A 13 2.118 2.652 -1.976 1.00 0.00 C ATOM 207 CG ASP A 13 2.383 3.866 -2.870 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.761 4.955 -2.438 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.156 3.594 -4.195 1.00 0.00 O ATOM 0 H ASP A 13 2.830 0.360 -0.259 1.00 0.00 H new ATOM 0 HA ASP A 13 3.696 1.698 -2.798 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.294 2.080 -2.402 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.789 3.006 -0.999 1.00 0.00 H new ATOM 215 N VAL A 14 3.949 2.398 0.508 1.00 0.00 N ATOM 216 CA VAL A 14 4.941 2.772 1.557 1.00 0.00 C ATOM 217 C VAL A 14 5.297 1.539 2.468 1.00 0.00 C ATOM 218 O VAL A 14 5.403 1.536 3.697 1.00 0.00 O ATOM 219 CB VAL A 14 4.635 4.095 2.268 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.581 5.235 1.239 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.361 4.034 3.129 1.00 0.00 C ATOM 0 H VAL A 14 2.986 2.321 0.836 1.00 0.00 H new ATOM 0 HA VAL A 14 5.878 3.023 1.059 1.00 0.00 H new ATOM 0 HB VAL A 14 5.446 4.292 2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.363 6.174 1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.542 5.312 0.731 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.799 5.029 0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.198 5.000 3.606 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.506 3.792 2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.475 3.266 3.894 1.00 0.00 H new ATOM 231 N TYR A 15 5.541 0.518 1.665 1.00 0.00 N ATOM 232 CA TYR A 15 5.971 -0.847 1.961 1.00 0.00 C ATOM 233 C TYR A 15 6.913 -1.150 0.760 1.00 0.00 C ATOM 234 O TYR A 15 8.000 -1.678 1.001 1.00 0.00 O ATOM 235 CB TYR A 15 4.846 -1.864 2.216 1.00 0.00 C ATOM 236 CG TYR A 15 5.369 -3.293 2.451 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.924 -3.641 3.686 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.425 -4.206 1.390 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.527 -4.884 3.860 1.00 0.00 C ATOM 240 CE2 TYR A 15 6.032 -5.447 1.565 1.00 0.00 C ATOM 241 CZ TYR A 15 6.581 -5.788 2.800 1.00 0.00 C ATOM 242 OH TYR A 15 7.201 -7.002 2.963 1.00 0.00 O ATOM 0 H TYR A 15 5.429 0.639 0.658 1.00 0.00 H new ATOM 0 HA TYR A 15 6.472 -0.940 2.925 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.267 -1.547 3.084 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.167 -1.867 1.364 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.885 -2.943 4.509 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.996 -3.947 0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.953 -5.148 4.817 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.077 -6.146 0.743 1.00 0.00 H new ATOM 0 HH TYR A 15 7.148 -7.511 2.127 1.00 0.00 H new ATOM 252 N ASP A 16 6.500 -0.906 -0.515 1.00 0.00 N ATOM 253 CA ASP A 16 7.392 -1.109 -1.674 1.00 0.00 C ATOM 254 C ASP A 16 8.448 0.029 -1.734 1.00 0.00 C ATOM 255 O ASP A 16 9.595 -0.278 -2.065 1.00 0.00 O ATOM 256 CB ASP A 16 6.597 -1.375 -2.958 1.00 0.00 C ATOM 257 CG ASP A 16 7.416 -1.925 -4.133 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.610 -3.125 -4.319 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.901 -0.927 -4.940 1.00 0.00 O ATOM 0 H ASP A 16 5.567 -0.573 -0.756 1.00 0.00 H new ATOM 0 HA ASP A 16 7.973 -2.023 -1.555 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.798 -2.081 -2.731 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.122 -0.445 -3.271 1.00 0.00 H new ATOM 265 N LYS A 17 8.106 1.306 -1.428 1.00 0.00 N ATOM 266 CA LYS A 17 9.100 2.404 -1.400 1.00 0.00 C ATOM 267 C LYS A 17 10.113 2.216 -0.205 1.00 0.00 C ATOM 268 O LYS A 17 11.239 2.712 -0.306 1.00 0.00 O ATOM 269 CB LYS A 17 8.360 3.768 -1.370 1.00 0.00 C ATOM 270 CG LYS A 17 9.251 5.010 -1.591 1.00 0.00 C ATOM 271 CD LYS A 17 8.448 6.329 -1.603 1.00 0.00 C ATOM 272 CE LYS A 17 9.287 7.598 -1.857 1.00 0.00 C ATOM 273 NZ LYS A 17 10.166 7.954 -0.726 1.00 0.00 N ATOM 0 H LYS A 17 7.156 1.597 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 17 9.705 2.382 -2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.584 3.758 -2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.858 3.869 -0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.004 5.056 -0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.784 4.906 -2.536 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.677 6.261 -2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.937 6.435 -0.646 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.896 7.450 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.617 8.433 -2.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.702 8.814 -0.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.589 8.126 0.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.828 7.173 -0.542 1.00 0.00 H new ATOM 286 N VAL A 18 9.735 1.504 0.896 1.00 0.00 N ATOM 287 CA VAL A 18 10.613 1.222 2.051 1.00 0.00 C ATOM 288 C VAL A 18 11.564 0.034 1.768 1.00 0.00 C ATOM 289 O VAL A 18 12.782 0.158 1.933 1.00 0.00 O ATOM 290 CB VAL A 18 9.855 1.138 3.415 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.780 2.226 3.638 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.291 -0.223 3.864 1.00 0.00 C ATOM 0 H VAL A 18 8.800 1.109 0.999 1.00 0.00 H new ATOM 0 HA VAL A 18 11.255 2.093 2.177 1.00 0.00 H new ATOM 0 HB VAL A 18 10.711 1.325 4.064 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.312 2.081 4.612 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.246 3.211 3.602 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.023 2.155 2.857 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.795 -0.111 4.828 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.573 -0.580 3.126 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.105 -0.942 3.956 1.00 0.00 H new ATOM 302 N LYS A 19 10.982 -1.104 1.345 1.00 0.00 N ATOM 303 CA LYS A 19 11.738 -2.328 0.966 1.00 0.00 C ATOM 304 C LYS A 19 12.725 -2.116 -0.249 1.00 0.00 C ATOM 305 O LYS A 19 13.620 -2.940 -0.459 1.00 0.00 O ATOM 306 CB LYS A 19 10.689 -3.448 0.720 1.00 0.00 C ATOM 307 CG LYS A 19 11.240 -4.888 0.642 1.00 0.00 C ATOM 308 CD LYS A 19 10.115 -5.939 0.539 1.00 0.00 C ATOM 309 CE LYS A 19 10.646 -7.382 0.482 1.00 0.00 C ATOM 310 NZ LYS A 19 9.543 -8.356 0.400 1.00 0.00 N ATOM 0 H LYS A 19 9.971 -1.208 1.254 1.00 0.00 H new ATOM 0 HA LYS A 19 12.410 -2.612 1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.949 -3.407 1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.166 -3.230 -0.211 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.898 -4.977 -0.223 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.845 -5.092 1.525 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.449 -5.836 1.396 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.520 -5.741 -0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.300 -7.497 -0.382 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.248 -7.585 1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.933 -9.320 0.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.933 -8.261 1.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.984 -8.176 -0.458 1.00 0.00 H new