USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=4 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+ -127:sc= 0 (180deg=-0.0651) USER MOD Single : A 3 THR OG1 : rot -65:sc= 0.101 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+ 180:sc= 0 (180deg=0) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.716 3.158 6.360 1.00 0.00 N ATOM 2 CA MET A 1 -13.497 2.625 7.033 1.00 0.00 C ATOM 3 C MET A 1 -12.917 1.456 6.230 1.00 0.00 C ATOM 4 O MET A 1 -13.576 0.462 6.001 1.00 0.00 O ATOM 5 CB MET A 1 -13.977 2.148 8.404 1.00 0.00 C ATOM 6 CG MET A 1 -14.267 3.359 9.293 1.00 0.00 C ATOM 7 SD MET A 1 -14.012 2.908 11.028 1.00 0.00 S ATOM 8 CE MET A 1 -13.767 4.584 11.664 1.00 0.00 C ATOM 0 H1 MET A 1 -14.616 4.184 6.223 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.833 2.695 5.436 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.550 2.967 6.951 1.00 0.00 H new ATOM 0 HA MET A 1 -12.710 3.375 7.115 1.00 0.00 H new ATOM 0 HB2 MET A 1 -14.875 1.540 8.295 1.00 0.00 H new ATOM 0 HB3 MET A 1 -13.219 1.517 8.867 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.613 4.188 9.022 1.00 0.00 H new ATOM 0 HG3 MET A 1 -15.292 3.698 9.141 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.589 4.543 12.739 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.907 5.038 11.171 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.656 5.182 11.466 1.00 0.00 H new ATOM 20 N ALA A 2 -11.688 1.571 5.802 1.00 0.00 N ATOM 21 CA ALA A 2 -11.062 0.470 5.014 1.00 0.00 C ATOM 22 C ALA A 2 -9.538 0.545 5.121 1.00 0.00 C ATOM 23 O ALA A 2 -8.999 1.157 6.022 1.00 0.00 O ATOM 24 CB ALA A 2 -11.512 0.709 3.573 1.00 0.00 C ATOM 0 H ALA A 2 -11.090 2.381 5.964 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.357 -0.516 5.374 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -11.092 -0.062 2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -12.600 0.672 3.521 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.166 1.688 3.241 1.00 0.00 H new ATOM 30 N THR A 3 -8.837 -0.073 4.207 1.00 0.00 N ATOM 31 CA THR A 3 -7.346 -0.037 4.255 1.00 0.00 C ATOM 32 C THR A 3 -6.760 -0.382 2.883 1.00 0.00 C ATOM 33 O THR A 3 -5.823 -1.148 2.773 1.00 0.00 O ATOM 34 CB THR A 3 -6.954 -1.095 5.291 1.00 0.00 C ATOM 35 OG1 THR A 3 -5.538 -1.145 5.401 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.482 -2.466 4.861 1.00 0.00 C ATOM 0 H THR A 3 -9.233 -0.601 3.429 1.00 0.00 H new ATOM 0 HA THR A 3 -6.967 0.950 4.519 1.00 0.00 H new ATOM 0 HB THR A 3 -7.388 -0.832 6.256 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.155 -1.450 4.552 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.200 -3.214 5.602 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.568 -2.428 4.779 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.055 -2.734 3.895 1.00 0.00 H new ATOM 44 N LEU A 4 -7.307 0.180 1.839 1.00 0.00 N ATOM 45 CA LEU A 4 -6.784 -0.112 0.477 1.00 0.00 C ATOM 46 C LEU A 4 -5.474 0.640 0.245 1.00 0.00 C ATOM 47 O LEU A 4 -4.462 0.046 -0.066 1.00 0.00 O ATOM 48 CB LEU A 4 -7.869 0.376 -0.485 1.00 0.00 C ATOM 49 CG LEU A 4 -8.911 -0.727 -0.681 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.653 -0.969 0.634 1.00 0.00 C ATOM 51 CD2 LEU A 4 -9.910 -0.298 -1.758 1.00 0.00 C ATOM 0 H LEU A 4 -8.094 0.829 1.872 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.570 -1.171 0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.344 1.274 -0.089 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.425 0.646 -1.443 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.413 -1.646 -0.991 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.395 -1.755 0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.942 -1.274 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.151 -0.051 0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.653 -1.083 -1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.407 0.621 -1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.382 -0.126 -2.696 1.00 0.00 H new ATOM 63 N GLU A 5 -5.476 1.938 0.402 1.00 0.00 N ATOM 64 CA GLU A 5 -4.212 2.703 0.197 1.00 0.00 C ATOM 65 C GLU A 5 -3.136 2.151 1.124 1.00 0.00 C ATOM 66 O GLU A 5 -1.975 2.075 0.770 1.00 0.00 O ATOM 67 CB GLU A 5 -4.548 4.155 0.545 1.00 0.00 C ATOM 68 CG GLU A 5 -4.740 4.958 -0.743 1.00 0.00 C ATOM 69 CD GLU A 5 -3.373 5.366 -1.298 1.00 0.00 C ATOM 70 OE1 GLU A 5 -2.512 5.711 -0.505 1.00 0.00 O ATOM 71 OE2 GLU A 5 -3.211 5.329 -2.507 1.00 0.00 O ATOM 0 H GLU A 5 -6.290 2.496 0.661 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.834 2.626 -0.822 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.454 4.195 1.149 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.747 4.591 1.142 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.280 4.362 -1.479 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.343 5.844 -0.545 1.00 0.00 H new ATOM 78 N LYS A 6 -3.521 1.730 2.296 1.00 0.00 N ATOM 79 CA LYS A 6 -2.528 1.142 3.230 1.00 0.00 C ATOM 80 C LYS A 6 -1.955 -0.133 2.603 1.00 0.00 C ATOM 81 O LYS A 6 -0.936 -0.643 3.026 1.00 0.00 O ATOM 82 CB LYS A 6 -3.314 0.815 4.500 1.00 0.00 C ATOM 83 CG LYS A 6 -3.455 2.078 5.354 1.00 0.00 C ATOM 84 CD LYS A 6 -2.342 2.116 6.404 1.00 0.00 C ATOM 85 CE LYS A 6 -2.910 1.723 7.770 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.406 2.998 8.361 1.00 0.00 N ATOM 0 H LYS A 6 -4.479 1.768 2.645 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.695 1.812 3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.299 0.427 4.241 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.803 0.036 5.066 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.402 2.964 4.722 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.430 2.092 5.842 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.540 1.434 6.123 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.909 3.115 6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.715 0.995 7.668 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.146 1.267 8.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.811 2.811 9.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.616 3.669 8.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.137 3.405 7.744 1.00 0.00 H new ATOM 100 N LEU A 7 -2.609 -0.647 1.587 1.00 0.00 N ATOM 101 CA LEU A 7 -2.113 -1.876 0.920 1.00 0.00 C ATOM 102 C LEU A 7 -1.228 -1.491 -0.274 1.00 0.00 C ATOM 103 O LEU A 7 -0.329 -2.214 -0.654 1.00 0.00 O ATOM 104 CB LEU A 7 -3.388 -2.630 0.490 1.00 0.00 C ATOM 105 CG LEU A 7 -3.682 -2.427 -1.003 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.882 -3.438 -1.825 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.179 -2.632 -1.257 1.00 0.00 C ATOM 0 H LEU A 7 -3.468 -0.260 1.196 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.494 -2.501 1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.271 -3.694 0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.235 -2.281 1.080 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.396 -1.417 -1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.092 -3.293 -2.885 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.817 -3.294 -1.643 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.166 -4.449 -1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.391 -2.489 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.463 -3.643 -0.964 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.749 -1.911 -0.672 1.00 0.00 H new ATOM 119 N MET A 8 -1.482 -0.348 -0.858 1.00 0.00 N ATOM 120 CA MET A 8 -0.669 0.104 -2.017 1.00 0.00 C ATOM 121 C MET A 8 0.566 0.857 -1.525 1.00 0.00 C ATOM 122 O MET A 8 1.683 0.544 -1.889 1.00 0.00 O ATOM 123 CB MET A 8 -1.590 1.037 -2.805 1.00 0.00 C ATOM 124 CG MET A 8 -1.058 1.196 -4.231 1.00 0.00 C ATOM 125 SD MET A 8 -2.445 1.414 -5.374 1.00 0.00 S ATOM 126 CE MET A 8 -2.283 -0.172 -6.231 1.00 0.00 C ATOM 0 H MET A 8 -2.224 0.293 -0.577 1.00 0.00 H new ATOM 0 HA MET A 8 -0.314 -0.727 -2.627 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.602 0.633 -2.826 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.645 2.009 -2.316 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.389 2.055 -4.287 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.475 0.319 -4.513 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.055 -0.253 -6.996 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.301 -0.234 -6.699 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.395 -0.986 -5.515 1.00 0.00 H new ATOM 136 N LYS A 9 0.373 1.847 -0.691 1.00 0.00 N ATOM 137 CA LYS A 9 1.536 2.622 -0.165 1.00 0.00 C ATOM 138 C LYS A 9 2.559 1.675 0.466 1.00 0.00 C ATOM 139 O LYS A 9 3.725 1.991 0.567 1.00 0.00 O ATOM 140 CB LYS A 9 0.948 3.563 0.893 1.00 0.00 C ATOM 141 CG LYS A 9 1.319 5.009 0.556 1.00 0.00 C ATOM 142 CD LYS A 9 0.451 5.503 -0.606 1.00 0.00 C ATOM 143 CE LYS A 9 1.319 6.275 -1.602 1.00 0.00 C ATOM 144 NZ LYS A 9 0.827 5.856 -2.944 1.00 0.00 N ATOM 0 H LYS A 9 -0.539 2.152 -0.352 1.00 0.00 H new ATOM 0 HA LYS A 9 2.054 3.171 -0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.136 3.454 0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.328 3.300 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.173 5.646 1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.374 5.072 0.288 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.026 4.658 -1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.347 6.144 -0.231 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.218 7.351 -1.463 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.375 6.035 -1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.374 6.344 -3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.942 4.828 -3.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.179 6.104 -3.038 1.00 0.00 H new ATOM 158 N ALA A 10 2.134 0.516 0.887 1.00 0.00 N ATOM 159 CA ALA A 10 3.087 -0.446 1.505 1.00 0.00 C ATOM 160 C ALA A 10 4.027 -1.013 0.440 1.00 0.00 C ATOM 161 O ALA A 10 5.224 -1.060 0.620 1.00 0.00 O ATOM 162 CB ALA A 10 2.211 -1.555 2.090 1.00 0.00 C ATOM 0 H ALA A 10 1.168 0.194 0.829 1.00 0.00 H new ATOM 0 HA ALA A 10 3.711 0.023 2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.843 -2.305 2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.533 -1.131 2.830 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.632 -2.020 1.292 1.00 0.00 H new ATOM 168 N PHE A 11 3.493 -1.447 -0.667 1.00 0.00 N ATOM 169 CA PHE A 11 4.358 -2.018 -1.736 1.00 0.00 C ATOM 170 C PHE A 11 5.374 -0.980 -2.220 1.00 0.00 C ATOM 171 O PHE A 11 6.364 -1.315 -2.843 1.00 0.00 O ATOM 172 CB PHE A 11 3.393 -2.392 -2.864 1.00 0.00 C ATOM 173 CG PHE A 11 2.278 -3.280 -2.342 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.453 -4.038 -1.173 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.061 -3.338 -3.032 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.414 -4.847 -0.701 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.024 -4.149 -2.560 1.00 0.00 C ATOM 178 CZ PHE A 11 0.199 -4.904 -1.394 1.00 0.00 C ATOM 0 H PHE A 11 2.495 -1.431 -0.878 1.00 0.00 H new ATOM 0 HA PHE A 11 4.932 -2.875 -1.385 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.970 -1.488 -3.302 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.935 -2.908 -3.657 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.390 -3.996 -0.638 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.923 -2.755 -3.931 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.549 -5.428 0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.913 -4.193 -3.096 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.602 -5.530 -1.030 1.00 0.00 H new ATOM 188 N GLU A 12 5.139 0.273 -1.944 1.00 0.00 N ATOM 189 CA GLU A 12 6.092 1.329 -2.394 1.00 0.00 C ATOM 190 C GLU A 12 6.826 1.937 -1.197 1.00 0.00 C ATOM 191 O GLU A 12 8.016 2.176 -1.241 1.00 0.00 O ATOM 192 CB GLU A 12 5.212 2.385 -3.060 1.00 0.00 C ATOM 193 CG GLU A 12 5.474 2.402 -4.566 1.00 0.00 C ATOM 194 CD GLU A 12 6.508 3.480 -4.895 1.00 0.00 C ATOM 195 OE1 GLU A 12 7.425 3.651 -4.109 1.00 0.00 O ATOM 196 OE2 GLU A 12 6.364 4.118 -5.924 1.00 0.00 O ATOM 0 H GLU A 12 4.328 0.612 -1.426 1.00 0.00 H new ATOM 0 HA GLU A 12 6.854 0.934 -3.066 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.161 2.170 -2.867 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.420 3.367 -2.634 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.834 1.427 -4.894 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.547 2.597 -5.104 1.00 0.00 H new ATOM 203 N SER A 13 6.115 2.208 -0.139 1.00 0.00 N ATOM 204 CA SER A 13 6.756 2.827 1.057 1.00 0.00 C ATOM 205 C SER A 13 7.526 1.789 1.873 1.00 0.00 C ATOM 206 O SER A 13 8.493 2.106 2.538 1.00 0.00 O ATOM 207 CB SER A 13 5.605 3.406 1.876 1.00 0.00 C ATOM 208 OG SER A 13 6.129 4.262 2.884 1.00 0.00 O ATOM 0 H SER A 13 5.115 2.028 -0.049 1.00 0.00 H new ATOM 0 HA SER A 13 7.481 3.589 0.771 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.926 3.961 1.229 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.026 2.602 2.330 1.00 0.00 H new ATOM 0 HG SER A 13 5.392 4.637 3.411 1.00 0.00 H new ATOM 214 N LEU A 14 7.106 0.557 1.837 1.00 0.00 N ATOM 215 CA LEU A 14 7.820 -0.496 2.626 1.00 0.00 C ATOM 216 C LEU A 14 9.316 -0.499 2.289 1.00 0.00 C ATOM 217 O LEU A 14 10.147 -0.172 3.115 1.00 0.00 O ATOM 218 CB LEU A 14 7.176 -1.823 2.218 1.00 0.00 C ATOM 219 CG LEU A 14 7.824 -2.972 2.994 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.020 -3.247 4.266 1.00 0.00 C ATOM 221 CD2 LEU A 14 7.841 -4.229 2.121 1.00 0.00 C ATOM 0 H LEU A 14 6.303 0.230 1.299 1.00 0.00 H new ATOM 0 HA LEU A 14 7.738 -0.321 3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.105 -1.795 2.418 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.296 -1.982 1.146 1.00 0.00 H new ATOM 0 HG LEU A 14 8.845 -2.700 3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.482 -4.065 4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.006 -2.352 4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.999 -3.520 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.302 -5.049 2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.820 -4.501 1.854 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.413 -4.034 1.214 1.00 0.00 H new ATOM 233 N LYS A 15 9.666 -0.872 1.086 1.00 0.00 N ATOM 234 CA LYS A 15 11.111 -0.901 0.705 1.00 0.00 C ATOM 235 C LYS A 15 11.314 -0.379 -0.721 1.00 0.00 C ATOM 236 O LYS A 15 12.353 0.160 -1.050 1.00 0.00 O ATOM 237 CB LYS A 15 11.512 -2.374 0.796 1.00 0.00 C ATOM 238 CG LYS A 15 13.038 -2.485 0.891 1.00 0.00 C ATOM 239 CD LYS A 15 13.587 -3.131 -0.383 1.00 0.00 C ATOM 240 CE LYS A 15 15.057 -3.503 -0.174 1.00 0.00 C ATOM 241 NZ LYS A 15 15.727 -3.159 -1.459 1.00 0.00 N ATOM 0 H LYS A 15 9.017 -1.157 0.352 1.00 0.00 H new ATOM 0 HA LYS A 15 11.714 -0.266 1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.048 -2.835 1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.151 -2.915 -0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 15 13.477 -1.497 1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 15 13.316 -3.080 1.761 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.008 -4.020 -0.631 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.491 -2.443 -1.223 1.00 0.00 H new ATOM 0 HE2 LYS A 15 15.490 -2.948 0.658 1.00 0.00 H new ATOM 0 HE3 LYS A 15 15.167 -4.562 0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 16.740 -3.386 -1.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.298 -3.707 -2.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.611 -2.143 -1.650 1.00 0.00 H new ATOM 255 N SER A 16 10.336 -0.539 -1.573 1.00 0.00 N ATOM 256 CA SER A 16 10.478 -0.060 -2.979 1.00 0.00 C ATOM 257 C SER A 16 10.741 1.451 -3.024 1.00 0.00 C ATOM 258 O SER A 16 11.156 1.982 -4.035 1.00 0.00 O ATOM 259 CB SER A 16 9.143 -0.386 -3.645 1.00 0.00 C ATOM 260 OG SER A 16 9.181 -1.717 -4.147 1.00 0.00 O ATOM 0 H SER A 16 9.443 -0.982 -1.355 1.00 0.00 H new ATOM 0 HA SER A 16 11.320 -0.535 -3.482 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.330 -0.279 -2.927 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.947 0.315 -4.456 1.00 0.00 H new ATOM 0 HG SER A 16 8.325 -1.930 -4.574 1.00 0.00 H new ATOM 266 N PHE A 17 10.498 2.147 -1.945 1.00 0.00 N ATOM 267 CA PHE A 17 10.731 3.624 -1.939 1.00 0.00 C ATOM 268 C PHE A 17 12.153 3.947 -2.413 1.00 0.00 C ATOM 269 O PHE A 17 12.989 3.072 -2.521 1.00 0.00 O ATOM 270 CB PHE A 17 10.520 4.062 -0.482 1.00 0.00 C ATOM 271 CG PHE A 17 11.647 3.554 0.393 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.871 4.236 0.425 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.467 2.406 1.174 1.00 0.00 C ATOM 274 CE1 PHE A 17 13.911 3.771 1.238 1.00 0.00 C ATOM 275 CE2 PHE A 17 12.509 1.941 1.986 1.00 0.00 C ATOM 276 CZ PHE A 17 13.731 2.623 2.017 1.00 0.00 C ATOM 0 H PHE A 17 10.149 1.759 -1.069 1.00 0.00 H new ATOM 0 HA PHE A 17 10.056 4.148 -2.616 1.00 0.00 H new ATOM 0 HB2 PHE A 17 10.470 5.149 -0.427 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.567 3.680 -0.116 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.012 5.121 -0.178 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.525 1.879 1.150 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.853 4.299 1.264 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.370 1.056 2.589 1.00 0.00 H new ATOM 0 HZ PHE A 17 14.535 2.263 2.642 1.00 0.00 H new HETATM 286 N NH2 A 18 12.464 5.182 -2.702 1.00 0.00 N TER 289 NH2 A 18