USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Set 1.1: A 4 SER OG : rot 180:sc= 0.535 USER MOD Set 1.2: A 9 SER OG : rot 100:sc= 0.595 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 41:sc= 0.758 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=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 Single : A 20 MET CE :methyl 167:sc= -5.96! (180deg=-7.05!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -5.155 5.737 3.867 1.00 0.00 N ATOM 49 CA SER A 4 -4.879 4.324 4.036 1.00 0.00 C ATOM 50 C SER A 4 -4.493 4.043 5.481 1.00 0.00 C ATOM 51 O SER A 4 -3.456 4.505 5.951 1.00 0.00 O ATOM 52 CB SER A 4 -3.759 3.908 3.087 1.00 0.00 C ATOM 53 OG SER A 4 -2.849 3.075 3.770 1.00 0.00 O ATOM 0 HA SER A 4 -5.772 3.745 3.800 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.173 3.383 2.226 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.245 4.790 2.705 1.00 0.00 H new ATOM 0 HG SER A 4 -2.130 2.807 3.160 1.00 0.00 H new ATOM 59 N GLN A 5 -5.332 3.280 6.187 1.00 0.00 N ATOM 60 CA GLN A 5 -5.074 2.942 7.572 1.00 0.00 C ATOM 61 C GLN A 5 -5.624 1.555 7.876 1.00 0.00 C ATOM 62 O GLN A 5 -4.988 0.551 7.565 1.00 0.00 O ATOM 63 CB GLN A 5 -5.717 3.989 8.478 1.00 0.00 C ATOM 64 CG GLN A 5 -5.051 5.342 8.245 1.00 0.00 C ATOM 65 CD GLN A 5 -5.177 6.227 9.476 1.00 0.00 C ATOM 66 OE1 GLN A 5 -4.275 6.265 10.311 1.00 0.00 O ATOM 67 NE2 GLN A 5 -6.300 6.940 9.588 1.00 0.00 N ATOM 0 H GLN A 5 -6.196 2.888 5.812 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.999 2.933 7.754 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.785 4.057 8.272 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.612 3.695 9.522 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.998 5.197 8.002 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.510 5.836 7.389 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.020 6.874 8.868 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.438 7.550 10.393 1.00 0.00 H new ATOM 76 N GLU A 6 -6.811 1.502 8.486 1.00 0.00 N ATOM 77 CA GLU A 6 -7.437 0.240 8.826 1.00 0.00 C ATOM 78 C GLU A 6 -8.713 0.058 8.016 1.00 0.00 C ATOM 79 O GLU A 6 -9.728 -0.389 8.544 1.00 0.00 O ATOM 80 CB GLU A 6 -7.737 0.208 10.321 1.00 0.00 C ATOM 81 CG GLU A 6 -8.804 1.249 10.648 1.00 0.00 C ATOM 82 CD GLU A 6 -9.987 0.608 11.360 1.00 0.00 C ATOM 83 OE1 GLU A 6 -9.734 -0.316 12.163 1.00 0.00 O ATOM 84 OE2 GLU A 6 -11.123 1.055 11.089 1.00 0.00 O ATOM 0 H GLU A 6 -7.352 2.325 8.751 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.760 -0.580 8.586 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.081 -0.784 10.613 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.829 0.411 10.889 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.376 2.030 11.276 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.143 1.729 9.730 1.00 0.00 H new ATOM 91 N THR A 7 -8.659 0.407 6.728 1.00 0.00 N ATOM 92 CA THR A 7 -9.809 0.278 5.856 1.00 0.00 C ATOM 93 C THR A 7 -9.366 0.341 4.401 1.00 0.00 C ATOM 94 O THR A 7 -8.995 -0.675 3.818 1.00 0.00 O ATOM 95 CB THR A 7 -10.807 1.390 6.165 1.00 0.00 C ATOM 96 OG1 THR A 7 -11.761 0.920 7.092 1.00 0.00 O ATOM 97 CG2 THR A 7 -11.512 1.813 4.880 1.00 0.00 C ATOM 0 H THR A 7 -7.826 0.781 6.274 1.00 0.00 H new ATOM 0 HA THR A 7 -10.291 -0.685 6.026 1.00 0.00 H new ATOM 0 HB THR A 7 -10.279 2.245 6.588 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.313 0.383 7.778 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.225 2.607 5.101 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.775 2.176 4.163 1.00 0.00 H new ATOM 0 HG23 THR A 7 -12.040 0.959 4.457 1.00 0.00 H new ATOM 105 N PHE A 8 -9.407 1.539 3.815 1.00 0.00 N ATOM 106 CA PHE A 8 -9.010 1.727 2.434 1.00 0.00 C ATOM 107 C PHE A 8 -7.631 1.123 2.206 1.00 0.00 C ATOM 108 O PHE A 8 -7.245 0.864 1.068 1.00 0.00 O ATOM 109 CB PHE A 8 -9.009 3.217 2.104 1.00 0.00 C ATOM 110 CG PHE A 8 -8.962 4.105 3.325 1.00 0.00 C ATOM 111 CD1 PHE A 8 -8.157 3.753 4.415 1.00 0.00 C ATOM 112 CD2 PHE A 8 -9.725 5.277 3.368 1.00 0.00 C ATOM 113 CE1 PHE A 8 -8.114 4.574 5.547 1.00 0.00 C ATOM 114 CE2 PHE A 8 -9.682 6.099 4.501 1.00 0.00 C ATOM 115 CZ PHE A 8 -8.877 5.748 5.590 1.00 0.00 C ATOM 0 H PHE A 8 -9.713 2.391 4.284 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.718 1.223 1.776 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.151 3.440 1.469 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -9.903 3.454 1.527 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.569 2.848 4.382 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.347 5.548 2.528 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.493 4.303 6.388 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -10.270 7.004 4.534 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.844 6.382 6.464 1.00 0.00 H new ATOM 125 N SER A 9 -6.889 0.898 3.293 1.00 0.00 N ATOM 126 CA SER A 9 -5.561 0.325 3.205 1.00 0.00 C ATOM 127 C SER A 9 -5.660 -1.176 2.970 1.00 0.00 C ATOM 128 O SER A 9 -4.740 -1.783 2.426 1.00 0.00 O ATOM 129 CB SER A 9 -4.794 0.622 4.490 1.00 0.00 C ATOM 130 OG SER A 9 -3.432 0.309 4.307 1.00 0.00 O ATOM 0 H SER A 9 -7.194 1.108 4.243 1.00 0.00 H new ATOM 0 HA SER A 9 -5.025 0.768 2.366 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.904 1.673 4.757 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.205 0.039 5.314 1.00 0.00 H new ATOM 0 HG SER A 9 -2.930 1.130 4.123 1.00 0.00 H new ATOM 136 N ASP A 10 -6.781 -1.773 3.382 1.00 0.00 N ATOM 137 CA ASP A 10 -6.993 -3.197 3.215 1.00 0.00 C ATOM 138 C ASP A 10 -7.076 -3.535 1.733 1.00 0.00 C ATOM 139 O ASP A 10 -6.811 -4.668 1.338 1.00 0.00 O ATOM 140 CB ASP A 10 -8.275 -3.606 3.936 1.00 0.00 C ATOM 141 CG ASP A 10 -8.145 -5.005 4.522 1.00 0.00 C ATOM 142 OD1 ASP A 10 -7.617 -5.100 5.651 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.576 -5.953 3.830 1.00 0.00 O ATOM 0 H ASP A 10 -7.553 -1.283 3.834 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.157 -3.748 3.646 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.493 -2.893 4.731 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.114 -3.575 3.241 1.00 0.00 H new ATOM 148 N LEU A 11 -7.445 -2.548 0.913 1.00 0.00 N ATOM 149 CA LEU A 11 -7.560 -2.745 -0.518 1.00 0.00 C ATOM 150 C LEU A 11 -6.213 -2.500 -1.183 1.00 0.00 C ATOM 151 O LEU A 11 -5.338 -3.363 -1.154 1.00 0.00 O ATOM 152 CB LEU A 11 -8.619 -1.800 -1.078 1.00 0.00 C ATOM 153 CG LEU A 11 -8.931 -0.719 -0.047 1.00 0.00 C ATOM 154 CD1 LEU A 11 -8.847 -1.314 1.356 1.00 0.00 C ATOM 155 CD2 LEU A 11 -7.922 0.418 -0.179 1.00 0.00 C ATOM 0 H LEU A 11 -7.668 -1.603 1.226 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.863 -3.772 -0.724 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.263 -1.345 -2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.524 -2.355 -1.324 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.936 -0.334 -0.219 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.070 -0.542 2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.569 -2.125 1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.842 -1.700 1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.145 1.190 0.558 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.916 0.034 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.983 0.844 -1.181 1.00 0.00 H new ATOM 167 N TRP A 12 -6.048 -1.320 -1.785 1.00 0.00 N ATOM 168 CA TRP A 12 -4.808 -0.973 -2.450 1.00 0.00 C ATOM 169 C TRP A 12 -3.908 -2.197 -2.543 1.00 0.00 C ATOM 170 O TRP A 12 -3.212 -2.384 -3.537 1.00 0.00 O ATOM 171 CB TRP A 12 -4.117 0.150 -1.682 1.00 0.00 C ATOM 172 CG TRP A 12 -5.041 1.113 -1.008 1.00 0.00 C ATOM 173 CD1 TRP A 12 -4.923 1.547 0.266 1.00 0.00 C ATOM 174 CD2 TRP A 12 -6.226 1.775 -1.546 1.00 0.00 C ATOM 175 NE1 TRP A 12 -5.947 2.425 0.551 1.00 0.00 N ATOM 176 CE2 TRP A 12 -6.782 2.602 -0.533 1.00 0.00 C ATOM 177 CE3 TRP A 12 -6.889 1.760 -2.786 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -7.930 3.372 -0.737 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.042 2.529 -3.002 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.564 3.334 -1.982 1.00 0.00 C ATOM 0 H TRP A 12 -6.763 -0.594 -1.821 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.020 -0.628 -3.462 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.465 -0.292 -0.929 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.479 0.703 -2.371 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.146 1.252 0.955 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -6.072 2.887 1.452 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.504 1.146 -3.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.323 3.989 0.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.532 2.500 -3.964 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.452 3.923 -2.157 1.00 0.00 H new ATOM 191 N LYS A 13 -3.925 -3.031 -1.500 1.00 0.00 N ATOM 192 CA LYS A 13 -3.112 -4.230 -1.470 1.00 0.00 C ATOM 193 C LYS A 13 -3.326 -5.033 -2.745 1.00 0.00 C ATOM 194 O LYS A 13 -2.609 -5.998 -3.002 1.00 0.00 O ATOM 195 CB LYS A 13 -3.475 -5.059 -0.242 1.00 0.00 C ATOM 196 CG LYS A 13 -2.395 -6.110 0.000 1.00 0.00 C ATOM 197 CD LYS A 13 -3.051 -7.448 0.329 1.00 0.00 C ATOM 198 CE LYS A 13 -1.979 -8.454 0.738 1.00 0.00 C ATOM 199 NZ LYS A 13 -2.028 -8.719 2.184 1.00 0.00 N ATOM 0 HA LYS A 13 -2.058 -3.957 -1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.571 -4.413 0.631 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.441 -5.542 -0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.765 -6.209 -0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.747 -5.799 0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.773 -7.322 1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.601 -7.818 -0.536 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.121 -9.385 0.189 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.995 -8.072 0.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.289 -9.406 2.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.869 -7.833 2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.960 -9.106 2.435 1.00 0.00 H new ATOM 213 N LEU A 14 -4.317 -4.632 -3.545 1.00 0.00 N ATOM 214 CA LEU A 14 -4.621 -5.314 -4.788 1.00 0.00 C ATOM 215 C LEU A 14 -3.751 -4.760 -5.907 1.00 0.00 C ATOM 216 O LEU A 14 -3.255 -5.514 -6.742 1.00 0.00 O ATOM 217 CB LEU A 14 -6.101 -5.138 -5.115 1.00 0.00 C ATOM 218 CG LEU A 14 -6.507 -3.688 -4.868 1.00 0.00 C ATOM 219 CD1 LEU A 14 -6.441 -3.388 -3.374 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.555 -2.759 -5.616 1.00 0.00 C ATOM 0 H LEU A 14 -4.920 -3.834 -3.346 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.410 -6.378 -4.684 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.289 -5.408 -6.154 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.703 -5.806 -4.498 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.525 -3.530 -5.225 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.731 -2.352 -3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.121 -4.051 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.424 -3.546 -3.016 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.844 -1.723 -5.440 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.537 -2.917 -5.259 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.602 -2.973 -6.684 1.00 0.00 H new ATOM 232 N LEU A 15 -3.567 -3.438 -5.924 1.00 0.00 N ATOM 233 CA LEU A 15 -2.760 -2.790 -6.938 1.00 0.00 C ATOM 234 C LEU A 15 -1.387 -3.445 -7.001 1.00 0.00 C ATOM 235 O LEU A 15 -0.779 -3.515 -8.067 1.00 0.00 O ATOM 236 CB LEU A 15 -2.636 -1.304 -6.616 1.00 0.00 C ATOM 237 CG LEU A 15 -3.698 -0.526 -7.389 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.255 -0.364 -8.840 1.00 0.00 C ATOM 239 CD2 LEU A 15 -5.020 -1.287 -7.342 1.00 0.00 C ATOM 0 H LEU A 15 -3.972 -2.800 -5.239 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.237 -2.898 -7.912 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.758 -1.141 -5.545 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.642 -0.945 -6.881 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.829 0.458 -6.938 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.013 0.191 -9.392 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.311 0.179 -8.874 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.124 -1.347 -9.292 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.779 -0.732 -7.894 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.890 -2.271 -7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.337 -1.402 -6.305 1.00 0.00 H new ATOM 251 N LYS A 16 -0.899 -3.924 -5.855 1.00 0.00 N ATOM 252 CA LYS A 16 0.397 -4.569 -5.787 1.00 0.00 C ATOM 253 C LYS A 16 0.544 -5.557 -6.935 1.00 0.00 C ATOM 254 O LYS A 16 1.480 -5.459 -7.726 1.00 0.00 O ATOM 255 CB LYS A 16 0.542 -5.277 -4.443 1.00 0.00 C ATOM 256 CG LYS A 16 1.359 -6.553 -4.627 1.00 0.00 C ATOM 257 CD LYS A 16 0.440 -7.686 -5.075 1.00 0.00 C ATOM 258 CE LYS A 16 -0.847 -7.652 -4.256 1.00 0.00 C ATOM 259 NZ LYS A 16 -1.376 -9.009 -4.049 1.00 0.00 N ATOM 0 H LYS A 16 -1.390 -3.873 -4.963 1.00 0.00 H new ATOM 0 HA LYS A 16 1.184 -3.820 -5.876 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.031 -4.620 -3.724 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.441 -5.517 -4.038 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.143 -6.392 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.853 -6.819 -3.692 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.211 -7.585 -6.136 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.940 -8.646 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.656 -7.181 -3.292 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.592 -7.042 -4.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.251 -8.959 -3.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.579 -9.447 -4.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.673 -9.582 -3.541 1.00 0.00 H new ATOM 273 N LYS A 17 -0.384 -6.513 -7.026 1.00 0.00 N ATOM 274 CA LYS A 17 -0.351 -7.511 -8.075 1.00 0.00 C ATOM 275 C LYS A 17 -0.037 -6.850 -9.410 1.00 0.00 C ATOM 276 O LYS A 17 0.428 -7.509 -10.337 1.00 0.00 O ATOM 277 CB LYS A 17 -1.696 -8.232 -8.132 1.00 0.00 C ATOM 278 CG LYS A 17 -1.880 -8.854 -9.513 1.00 0.00 C ATOM 279 CD LYS A 17 -1.659 -10.362 -9.426 1.00 0.00 C ATOM 280 CE LYS A 17 -1.374 -10.916 -10.819 1.00 0.00 C ATOM 281 NZ LYS A 17 -2.532 -11.660 -11.338 1.00 0.00 N ATOM 0 H LYS A 17 -1.167 -6.609 -6.379 1.00 0.00 H new ATOM 0 HA LYS A 17 0.430 -8.241 -7.862 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.740 -9.005 -7.364 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.505 -7.532 -7.926 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.882 -8.644 -9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.176 -8.413 -10.219 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.825 -10.580 -8.759 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.540 -10.846 -9.004 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.130 -10.098 -11.497 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.503 -11.571 -10.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.313 -12.026 -12.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.748 -12.454 -10.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.355 -11.027 -11.393 1.00 0.00 H new ATOM 295 N TRP A 18 -0.292 -5.543 -9.506 1.00 0.00 N ATOM 296 CA TRP A 18 -0.032 -4.805 -10.725 1.00 0.00 C ATOM 297 C TRP A 18 0.817 -3.580 -10.418 1.00 0.00 C ATOM 298 O TRP A 18 1.313 -2.921 -11.330 1.00 0.00 O ATOM 299 CB TRP A 18 -1.357 -4.399 -11.364 1.00 0.00 C ATOM 300 CG TRP A 18 -2.452 -4.082 -10.397 1.00 0.00 C ATOM 301 CD1 TRP A 18 -2.890 -2.841 -10.093 1.00 0.00 C ATOM 302 CD2 TRP A 18 -3.260 -4.998 -9.596 1.00 0.00 C ATOM 303 NE1 TRP A 18 -3.907 -2.925 -9.165 1.00 0.00 N ATOM 304 CE2 TRP A 18 -4.176 -4.235 -8.823 1.00 0.00 C ATOM 305 CE3 TRP A 18 -3.312 -6.395 -9.443 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -5.093 -4.823 -7.947 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -4.228 -6.995 -8.568 1.00 0.00 C ATOM 308 CH2 TRP A 18 -5.118 -6.214 -7.820 1.00 0.00 C ATOM 0 H TRP A 18 -0.679 -4.981 -8.748 1.00 0.00 H new ATOM 0 HA TRP A 18 0.517 -5.435 -11.425 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -1.187 -3.527 -11.996 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.691 -5.206 -12.017 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.503 -1.924 -10.512 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.399 -2.119 -8.779 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -2.634 -7.016 -10.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.774 -4.210 -7.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -4.248 -8.070 -8.470 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.820 -6.685 -7.148 1.00 0.00 H new ATOM 319 N LYS A 19 0.983 -3.275 -9.129 1.00 0.00 N ATOM 320 CA LYS A 19 1.770 -2.132 -8.711 1.00 0.00 C ATOM 321 C LYS A 19 2.964 -2.599 -7.889 1.00 0.00 C ATOM 322 O LYS A 19 3.679 -1.783 -7.311 1.00 0.00 O ATOM 323 CB LYS A 19 0.894 -1.182 -7.899 1.00 0.00 C ATOM 324 CG LYS A 19 0.393 -0.058 -8.801 1.00 0.00 C ATOM 325 CD LYS A 19 -0.071 1.115 -7.943 1.00 0.00 C ATOM 326 CE LYS A 19 -0.967 2.030 -8.773 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.167 2.993 -9.545 1.00 0.00 N ATOM 0 H LYS A 19 0.578 -3.811 -8.361 1.00 0.00 H new ATOM 0 HA LYS A 19 2.143 -1.603 -9.588 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.050 -1.724 -7.472 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.462 -0.769 -7.066 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.187 0.263 -9.475 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.428 -0.415 -9.423 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.614 0.749 -7.072 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.790 1.671 -7.572 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.576 1.431 -9.451 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.653 2.565 -8.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.800 3.603 -10.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.395 3.578 -8.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.470 2.479 -10.187 1.00 0.00 H new ATOM 341 N MET A 20 3.179 -3.915 -7.839 1.00 0.00 N ATOM 342 CA MET A 20 4.282 -4.480 -7.088 1.00 0.00 C ATOM 343 C MET A 20 5.410 -3.463 -6.981 1.00 0.00 C ATOM 344 O MET A 20 5.699 -2.749 -7.939 1.00 0.00 O ATOM 345 CB MET A 20 4.767 -5.752 -7.778 1.00 0.00 C ATOM 346 CG MET A 20 5.404 -5.394 -9.117 1.00 0.00 C ATOM 347 SD MET A 20 4.733 -6.321 -10.521 1.00 0.00 S ATOM 348 CE MET A 20 2.986 -5.877 -10.352 1.00 0.00 C ATOM 0 H MET A 20 2.597 -4.605 -8.314 1.00 0.00 H new ATOM 0 HA MET A 20 3.949 -4.731 -6.081 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.490 -6.268 -7.146 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.932 -6.436 -7.932 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.268 -4.328 -9.300 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.478 -5.572 -9.057 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.449 -6.163 -11.256 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.559 -6.399 -9.496 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.897 -4.801 -10.202 1.00 0.00 H new