USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 151 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 171:sc= -0.0639 (180deg=-0.155) USER MOD Single : A 3 THR OG1 : rot -60:sc= -0.794 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -111:sc= 0.242 (180deg=-0.73) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.501 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.851 0.712 7.049 1.00 0.00 N ATOM 2 CA MET A 1 -13.373 1.931 6.333 1.00 0.00 C ATOM 3 C MET A 1 -12.429 1.542 5.190 1.00 0.00 C ATOM 4 O MET A 1 -11.635 2.340 4.733 1.00 0.00 O ATOM 5 CB MET A 1 -12.627 2.744 7.391 1.00 0.00 C ATOM 6 CG MET A 1 -12.513 4.199 6.931 1.00 0.00 C ATOM 7 SD MET A 1 -11.747 5.186 8.240 1.00 0.00 S ATOM 8 CE MET A 1 -10.547 6.051 7.199 1.00 0.00 C ATOM 0 H1 MET A 1 -14.364 0.993 7.909 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.487 0.172 6.428 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.036 0.121 7.310 1.00 0.00 H new ATOM 0 HA MET A 1 -14.193 2.495 5.887 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.155 2.693 8.343 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.634 2.324 7.554 1.00 0.00 H new ATOM 0 HG2 MET A 1 -11.917 4.258 6.020 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.500 4.595 6.693 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.953 6.728 7.813 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.890 5.325 6.721 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.074 6.623 6.435 1.00 0.00 H new ATOM 20 N ALA A 2 -12.511 0.321 4.726 1.00 0.00 N ATOM 21 CA ALA A 2 -11.618 -0.125 3.611 1.00 0.00 C ATOM 22 C ALA A 2 -10.149 0.128 3.966 1.00 0.00 C ATOM 23 O ALA A 2 -9.837 0.657 5.016 1.00 0.00 O ATOM 24 CB ALA A 2 -12.031 0.716 2.402 1.00 0.00 C ATOM 0 H ALA A 2 -13.158 -0.388 5.071 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.715 -1.193 3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -11.418 0.444 1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.080 0.531 2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.890 1.773 2.629 1.00 0.00 H new ATOM 30 N THR A 3 -9.247 -0.246 3.098 1.00 0.00 N ATOM 31 CA THR A 3 -7.798 -0.027 3.382 1.00 0.00 C ATOM 32 C THR A 3 -6.965 -0.313 2.131 1.00 0.00 C ATOM 33 O THR A 3 -5.935 -0.956 2.191 1.00 0.00 O ATOM 34 CB THR A 3 -7.452 -1.019 4.497 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.066 -0.924 4.797 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.782 -2.443 4.047 1.00 0.00 C ATOM 0 H THR A 3 -9.451 -0.694 2.204 1.00 0.00 H new ATOM 0 HA THR A 3 -7.588 1.001 3.676 1.00 0.00 H new ATOM 0 HB THR A 3 -8.037 -0.782 5.386 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.543 -1.143 3.998 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.534 -3.143 4.844 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.845 -2.515 3.819 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.203 -2.687 3.157 1.00 0.00 H new ATOM 44 N LEU A 4 -7.405 0.162 0.997 1.00 0.00 N ATOM 45 CA LEU A 4 -6.642 -0.077 -0.258 1.00 0.00 C ATOM 46 C LEU A 4 -5.336 0.714 -0.234 1.00 0.00 C ATOM 47 O LEU A 4 -4.267 0.161 -0.401 1.00 0.00 O ATOM 48 CB LEU A 4 -7.554 0.414 -1.385 1.00 0.00 C ATOM 49 CG LEU A 4 -8.684 -0.595 -1.612 1.00 0.00 C ATOM 50 CD1 LEU A 4 -10.035 0.122 -1.548 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.522 -1.246 -2.989 1.00 0.00 C ATOM 0 H LEU A 4 -8.261 0.706 0.887 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.376 -1.126 -0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.970 1.389 -1.131 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.978 0.542 -2.302 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.641 -1.361 -0.838 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.837 -0.598 -1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.155 0.585 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.076 0.890 -2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.327 -1.964 -3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.562 -0.478 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.562 -1.760 -3.038 1.00 0.00 H new ATOM 63 N GLU A 5 -5.405 2.001 -0.017 1.00 0.00 N ATOM 64 CA GLU A 5 -4.154 2.809 0.027 1.00 0.00 C ATOM 65 C GLU A 5 -3.227 2.245 1.098 1.00 0.00 C ATOM 66 O GLU A 5 -2.024 2.208 0.938 1.00 0.00 O ATOM 67 CB GLU A 5 -4.597 4.230 0.374 1.00 0.00 C ATOM 68 CG GLU A 5 -4.710 5.058 -0.907 1.00 0.00 C ATOM 69 CD GLU A 5 -5.097 6.495 -0.555 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.253 6.713 -0.229 1.00 0.00 O ATOM 71 OE2 GLU A 5 -4.232 7.353 -0.617 1.00 0.00 O ATOM 0 H GLU A 5 -6.268 2.524 0.131 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.608 2.791 -0.916 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.557 4.207 0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.880 4.690 1.054 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.762 5.047 -1.444 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.457 4.621 -1.570 1.00 0.00 H new ATOM 78 N LYS A 6 -3.787 1.774 2.176 1.00 0.00 N ATOM 79 CA LYS A 6 -2.946 1.175 3.242 1.00 0.00 C ATOM 80 C LYS A 6 -2.296 -0.103 2.702 1.00 0.00 C ATOM 81 O LYS A 6 -1.390 -0.651 3.300 1.00 0.00 O ATOM 82 CB LYS A 6 -3.911 0.851 4.386 1.00 0.00 C ATOM 83 CG LYS A 6 -3.425 1.520 5.674 1.00 0.00 C ATOM 84 CD LYS A 6 -4.114 2.876 5.836 1.00 0.00 C ATOM 85 CE LYS A 6 -3.640 3.536 7.133 1.00 0.00 C ATOM 86 NZ LYS A 6 -2.510 4.417 6.726 1.00 0.00 N ATOM 0 H LYS A 6 -4.790 1.779 2.363 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.148 1.838 3.576 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.914 1.200 4.139 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.975 -0.228 4.527 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.644 0.884 6.532 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.343 1.651 5.642 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.885 3.517 4.984 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.196 2.746 5.855 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.440 4.111 7.599 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.318 2.791 7.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.131 4.905 7.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.760 3.842 6.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.848 5.120 6.039 1.00 0.00 H new ATOM 100 N LEU A 7 -2.757 -0.582 1.571 1.00 0.00 N ATOM 101 CA LEU A 7 -2.177 -1.815 0.988 1.00 0.00 C ATOM 102 C LEU A 7 -1.215 -1.448 -0.152 1.00 0.00 C ATOM 103 O LEU A 7 -0.280 -2.168 -0.446 1.00 0.00 O ATOM 104 CB LEU A 7 -3.397 -2.620 0.498 1.00 0.00 C ATOM 105 CG LEU A 7 -3.545 -2.539 -1.027 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.617 -3.560 -1.686 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.995 -2.845 -1.416 1.00 0.00 C ATOM 0 H LEU A 7 -3.514 -0.164 1.030 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.586 -2.397 1.695 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.292 -3.662 0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.301 -2.239 0.974 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.280 -1.537 -1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.723 -3.502 -2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.585 -3.345 -1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.881 -4.562 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.101 -2.788 -2.499 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.259 -3.847 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.659 -2.118 -0.948 1.00 0.00 H new ATOM 119 N MET A 8 -1.442 -0.329 -0.791 1.00 0.00 N ATOM 120 CA MET A 8 -0.554 0.096 -1.906 1.00 0.00 C ATOM 121 C MET A 8 0.682 0.807 -1.353 1.00 0.00 C ATOM 122 O MET A 8 1.800 0.505 -1.724 1.00 0.00 O ATOM 123 CB MET A 8 -1.399 1.058 -2.742 1.00 0.00 C ATOM 124 CG MET A 8 -0.698 1.328 -4.075 1.00 0.00 C ATOM 125 SD MET A 8 -1.920 1.853 -5.302 1.00 0.00 S ATOM 126 CE MET A 8 -1.031 1.277 -6.768 1.00 0.00 C ATOM 0 H MET A 8 -2.210 0.310 -0.584 1.00 0.00 H new ATOM 0 HA MET A 8 -0.197 -0.748 -2.496 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.387 0.632 -2.918 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.547 1.993 -2.201 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.062 2.099 -3.949 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.186 0.429 -4.418 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.615 1.503 -7.660 1.00 0.00 H new ATOM 0 HE2 MET A 8 -0.066 1.780 -6.829 1.00 0.00 H new ATOM 0 HE3 MET A 8 -0.875 0.200 -6.699 1.00 0.00 H new ATOM 136 N LYS A 9 0.490 1.747 -0.464 1.00 0.00 N ATOM 137 CA LYS A 9 1.657 2.478 0.121 1.00 0.00 C ATOM 138 C LYS A 9 2.689 1.481 0.656 1.00 0.00 C ATOM 139 O LYS A 9 3.865 1.775 0.735 1.00 0.00 O ATOM 140 CB LYS A 9 1.073 3.313 1.263 1.00 0.00 C ATOM 141 CG LYS A 9 0.960 4.775 0.826 1.00 0.00 C ATOM 142 CD LYS A 9 -0.307 5.391 1.421 1.00 0.00 C ATOM 143 CE LYS A 9 -0.733 6.597 0.580 1.00 0.00 C ATOM 144 NZ LYS A 9 -1.415 6.014 -0.610 1.00 0.00 N ATOM 0 H LYS A 9 -0.423 2.041 -0.117 1.00 0.00 H new ATOM 0 HA LYS A 9 2.167 3.099 -0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.091 2.930 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.708 3.235 2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.837 5.332 1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.932 4.839 -0.262 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.107 4.651 1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.125 5.698 2.451 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.403 7.251 1.138 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.128 7.198 0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.833 6.174 -1.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.547 4.992 -0.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.342 6.469 -0.736 1.00 0.00 H new ATOM 158 N ALA A 10 2.256 0.304 1.017 1.00 0.00 N ATOM 159 CA ALA A 10 3.206 -0.716 1.539 1.00 0.00 C ATOM 160 C ALA A 10 4.077 -1.253 0.402 1.00 0.00 C ATOM 161 O ALA A 10 5.240 -1.548 0.584 1.00 0.00 O ATOM 162 CB ALA A 10 2.324 -1.826 2.110 1.00 0.00 C ATOM 0 H ALA A 10 1.282 0.005 0.972 1.00 0.00 H new ATOM 0 HA ALA A 10 3.880 -0.307 2.291 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.953 -2.618 2.516 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.696 -1.420 2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.693 -2.233 1.319 1.00 0.00 H new ATOM 168 N PHE A 11 3.522 -1.385 -0.772 1.00 0.00 N ATOM 169 CA PHE A 11 4.320 -1.905 -1.916 1.00 0.00 C ATOM 170 C PHE A 11 5.276 -0.828 -2.435 1.00 0.00 C ATOM 171 O PHE A 11 6.131 -1.091 -3.258 1.00 0.00 O ATOM 172 CB PHE A 11 3.286 -2.260 -2.989 1.00 0.00 C ATOM 173 CG PHE A 11 2.256 -3.235 -2.448 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.498 -3.960 -1.269 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.050 -3.412 -3.137 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.533 -4.853 -0.788 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.089 -4.306 -2.655 1.00 0.00 C ATOM 178 CZ PHE A 11 0.330 -5.027 -1.480 1.00 0.00 C ATOM 0 H PHE A 11 2.552 -1.155 -0.987 1.00 0.00 H new ATOM 0 HA PHE A 11 4.932 -2.762 -1.633 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.788 -1.354 -3.334 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.788 -2.697 -3.853 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.427 -3.829 -0.735 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.861 -2.856 -4.044 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.718 -5.409 0.119 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.840 -4.440 -3.190 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.412 -5.717 -1.108 1.00 0.00 H new ATOM 188 N GLU A 12 5.134 0.385 -1.968 1.00 0.00 N ATOM 189 CA GLU A 12 6.032 1.476 -2.446 1.00 0.00 C ATOM 190 C GLU A 12 6.845 2.057 -1.286 1.00 0.00 C ATOM 191 O GLU A 12 8.012 2.360 -1.429 1.00 0.00 O ATOM 192 CB GLU A 12 5.086 2.537 -3.011 1.00 0.00 C ATOM 193 CG GLU A 12 5.292 2.660 -4.523 1.00 0.00 C ATOM 194 CD GLU A 12 4.033 3.249 -5.163 1.00 0.00 C ATOM 195 OE1 GLU A 12 2.964 2.711 -4.926 1.00 0.00 O ATOM 196 OE2 GLU A 12 4.160 4.228 -5.880 1.00 0.00 O ATOM 0 H GLU A 12 4.437 0.666 -1.278 1.00 0.00 H new ATOM 0 HA GLU A 12 6.750 1.120 -3.184 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.052 2.268 -2.796 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.272 3.497 -2.530 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.152 3.297 -4.733 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.507 1.682 -4.952 1.00 0.00 H new ATOM 203 N SER A 13 6.233 2.233 -0.148 1.00 0.00 N ATOM 204 CA SER A 13 6.964 2.817 1.011 1.00 0.00 C ATOM 205 C SER A 13 7.610 1.727 1.868 1.00 0.00 C ATOM 206 O SER A 13 8.560 1.975 2.584 1.00 0.00 O ATOM 207 CB SER A 13 5.902 3.568 1.812 1.00 0.00 C ATOM 208 OG SER A 13 6.491 4.713 2.413 1.00 0.00 O ATOM 0 H SER A 13 5.257 1.997 0.030 1.00 0.00 H new ATOM 0 HA SER A 13 7.775 3.468 0.685 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.081 3.867 1.160 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.480 2.917 2.578 1.00 0.00 H new ATOM 0 HG SER A 13 5.812 5.199 2.927 1.00 0.00 H new ATOM 214 N LEU A 14 7.105 0.527 1.806 1.00 0.00 N ATOM 215 CA LEU A 14 7.696 -0.568 2.626 1.00 0.00 C ATOM 216 C LEU A 14 8.835 -1.263 1.869 1.00 0.00 C ATOM 217 O LEU A 14 9.236 -2.358 2.212 1.00 0.00 O ATOM 218 CB LEU A 14 6.549 -1.543 2.887 1.00 0.00 C ATOM 219 CG LEU A 14 6.670 -2.106 4.304 1.00 0.00 C ATOM 220 CD1 LEU A 14 6.332 -1.013 5.320 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.698 -3.276 4.473 1.00 0.00 C ATOM 0 H LEU A 14 6.311 0.257 1.225 1.00 0.00 H new ATOM 0 HA LEU A 14 8.126 -0.189 3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.592 -1.036 2.766 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.574 -2.354 2.159 1.00 0.00 H new ATOM 0 HG LEU A 14 7.690 -2.453 4.470 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.418 -1.415 6.329 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.024 -0.179 5.201 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.312 -0.665 5.154 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.784 -3.678 5.483 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.678 -2.929 4.306 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.939 -4.056 3.751 1.00 0.00 H new ATOM 233 N LYS A 15 9.363 -0.637 0.850 1.00 0.00 N ATOM 234 CA LYS A 15 10.480 -1.263 0.084 1.00 0.00 C ATOM 235 C LYS A 15 11.689 -1.463 0.994 1.00 0.00 C ATOM 236 O LYS A 15 12.212 -2.551 1.133 1.00 0.00 O ATOM 237 CB LYS A 15 10.810 -0.267 -1.025 1.00 0.00 C ATOM 238 CG LYS A 15 11.272 -1.022 -2.272 1.00 0.00 C ATOM 239 CD LYS A 15 10.057 -1.391 -3.126 1.00 0.00 C ATOM 240 CE LYS A 15 10.315 -2.720 -3.838 1.00 0.00 C ATOM 241 NZ LYS A 15 9.072 -2.989 -4.612 1.00 0.00 N ATOM 0 H LYS A 15 9.069 0.281 0.515 1.00 0.00 H new ATOM 0 HA LYS A 15 10.210 -2.241 -0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.933 0.337 -1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.590 0.418 -0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.961 -0.405 -2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.815 -1.923 -1.984 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.169 -1.469 -2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.862 -0.607 -3.858 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.183 -2.654 -4.495 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.516 -3.518 -3.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.172 -3.886 -5.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.264 -3.053 -3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.910 -2.216 -5.289 1.00 0.00 H new ATOM 255 N SER A 16 12.132 -0.405 1.611 1.00 0.00 N ATOM 256 CA SER A 16 13.310 -0.477 2.523 1.00 0.00 C ATOM 257 C SER A 16 13.665 0.936 2.952 1.00 0.00 C ATOM 258 O SER A 16 13.998 1.202 4.091 1.00 0.00 O ATOM 259 CB SER A 16 14.447 -1.077 1.691 1.00 0.00 C ATOM 260 OG SER A 16 14.246 -0.769 0.317 1.00 0.00 O ATOM 0 H SER A 16 11.721 0.524 1.521 1.00 0.00 H new ATOM 0 HA SER A 16 13.120 -1.076 3.414 1.00 0.00 H new ATOM 0 HB2 SER A 16 15.405 -0.681 2.027 1.00 0.00 H new ATOM 0 HB3 SER A 16 14.482 -2.157 1.831 1.00 0.00 H new ATOM 0 HG SER A 16 14.975 -1.152 -0.214 1.00 0.00 H new ATOM 266 N PHE A 17 13.579 1.840 2.027 1.00 0.00 N ATOM 267 CA PHE A 17 13.892 3.268 2.325 1.00 0.00 C ATOM 268 C PHE A 17 12.791 3.878 3.198 1.00 0.00 C ATOM 269 O PHE A 17 11.778 3.256 3.448 1.00 0.00 O ATOM 270 CB PHE A 17 13.960 3.987 0.967 1.00 0.00 C ATOM 271 CG PHE A 17 12.844 3.518 0.056 1.00 0.00 C ATOM 272 CD1 PHE A 17 11.505 3.760 0.392 1.00 0.00 C ATOM 273 CD2 PHE A 17 13.155 2.835 -1.126 1.00 0.00 C ATOM 274 CE1 PHE A 17 10.481 3.319 -0.456 1.00 0.00 C ATOM 275 CE2 PHE A 17 12.132 2.395 -1.972 1.00 0.00 C ATOM 276 CZ PHE A 17 10.795 2.637 -1.638 1.00 0.00 C ATOM 0 H PHE A 17 13.302 1.654 1.063 1.00 0.00 H new ATOM 0 HA PHE A 17 14.831 3.365 2.870 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.886 5.064 1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.925 3.796 0.497 1.00 0.00 H new ATOM 0 HD1 PHE A 17 11.263 4.286 1.304 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.187 2.648 -1.385 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.449 3.505 -0.198 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.374 1.868 -2.883 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.005 2.298 -2.292 1.00 0.00 H new HETATM 286 N NH2 A 18 12.951 5.081 3.677 1.00 0.00 N TER 289 NH2 A 18