USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=5 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 Single : A 4 SER OG : rot 180:sc= -0.978 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 42:sc= 0.791 USER MOD Single : A 9 SER OG : rot -143:sc= 0.902 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+ 160:sc= 0 (180deg=-0.0491) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -135:sc= -0.22 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -12.947 4.786 -1.503 1.00 0.00 N ATOM 49 CA SER A 4 -12.688 4.008 -0.309 1.00 0.00 C ATOM 50 C SER A 4 -13.558 4.512 0.834 1.00 0.00 C ATOM 51 O SER A 4 -13.391 5.639 1.295 1.00 0.00 O ATOM 52 CB SER A 4 -11.209 4.108 0.052 1.00 0.00 C ATOM 53 OG SER A 4 -11.078 4.318 1.441 1.00 0.00 O ATOM 0 HA SER A 4 -12.933 2.962 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.690 3.195 -0.239 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.744 4.928 -0.496 1.00 0.00 H new ATOM 0 HG SER A 4 -10.128 4.381 1.674 1.00 0.00 H new ATOM 59 N GLN A 5 -14.489 3.672 1.293 1.00 0.00 N ATOM 60 CA GLN A 5 -15.378 4.035 2.378 1.00 0.00 C ATOM 61 C GLN A 5 -15.748 2.796 3.181 1.00 0.00 C ATOM 62 O GLN A 5 -14.976 2.349 4.026 1.00 0.00 O ATOM 63 CB GLN A 5 -16.627 4.702 1.808 1.00 0.00 C ATOM 64 CG GLN A 5 -16.237 6.002 1.111 1.00 0.00 C ATOM 65 CD GLN A 5 -17.427 6.947 1.021 1.00 0.00 C ATOM 66 OE1 GLN A 5 -17.804 7.569 2.011 1.00 0.00 O ATOM 67 NE2 GLN A 5 -18.018 7.053 -0.172 1.00 0.00 N ATOM 0 H GLN A 5 -14.640 2.734 0.922 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.877 4.738 3.044 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.120 4.033 1.103 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.340 4.905 2.607 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.426 6.483 1.657 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.863 5.785 0.110 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -17.667 6.515 -0.964 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -18.820 7.672 -0.291 1.00 0.00 H new ATOM 76 N GLU A 6 -16.932 2.240 2.914 1.00 0.00 N ATOM 77 CA GLU A 6 -17.393 1.057 3.612 1.00 0.00 C ATOM 78 C GLU A 6 -17.493 -0.112 2.642 1.00 0.00 C ATOM 79 O GLU A 6 -18.455 -0.877 2.684 1.00 0.00 O ATOM 80 CB GLU A 6 -18.746 1.342 4.256 1.00 0.00 C ATOM 81 CG GLU A 6 -19.696 1.919 3.210 1.00 0.00 C ATOM 82 CD GLU A 6 -21.136 1.878 3.702 1.00 0.00 C ATOM 83 OE1 GLU A 6 -21.487 2.772 4.503 1.00 0.00 O ATOM 84 OE2 GLU A 6 -21.858 0.954 3.270 1.00 0.00 O ATOM 0 H GLU A 6 -17.584 2.598 2.216 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.681 0.793 4.394 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.162 0.425 4.674 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -18.627 2.044 5.081 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -19.414 2.947 2.985 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -19.608 1.354 2.282 1.00 0.00 H new ATOM 91 N THR A 7 -16.495 -0.251 1.766 1.00 0.00 N ATOM 92 CA THR A 7 -16.479 -1.326 0.795 1.00 0.00 C ATOM 93 C THR A 7 -15.082 -1.475 0.209 1.00 0.00 C ATOM 94 O THR A 7 -14.241 -2.173 0.772 1.00 0.00 O ATOM 95 CB THR A 7 -17.497 -1.033 -0.304 1.00 0.00 C ATOM 96 OG1 THR A 7 -18.717 -1.669 0.005 1.00 0.00 O ATOM 97 CG2 THR A 7 -16.972 -1.558 -1.637 1.00 0.00 C ATOM 0 H THR A 7 -15.690 0.373 1.716 1.00 0.00 H new ATOM 0 HA THR A 7 -16.748 -2.263 1.282 1.00 0.00 H new ATOM 0 HB THR A 7 -17.656 0.043 -0.375 1.00 0.00 H new ATOM 0 HG1 THR A 7 -18.912 -1.557 0.959 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.699 -1.349 -2.422 1.00 0.00 H new ATOM 0 HG22 THR A 7 -16.029 -1.067 -1.876 1.00 0.00 H new ATOM 0 HG23 THR A 7 -16.813 -2.634 -1.567 1.00 0.00 H new ATOM 105 N PHE A 8 -14.835 -0.815 -0.925 1.00 0.00 N ATOM 106 CA PHE A 8 -13.543 -0.877 -1.578 1.00 0.00 C ATOM 107 C PHE A 8 -12.445 -0.525 -0.585 1.00 0.00 C ATOM 108 O PHE A 8 -11.274 -0.817 -0.822 1.00 0.00 O ATOM 109 CB PHE A 8 -13.528 0.082 -2.765 1.00 0.00 C ATOM 110 CG PHE A 8 -14.587 1.156 -2.686 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.876 1.763 -1.458 1.00 0.00 C ATOM 112 CD2 PHE A 8 -15.280 1.542 -3.839 1.00 0.00 C ATOM 113 CE1 PHE A 8 -15.859 2.758 -1.383 1.00 0.00 C ATOM 114 CE2 PHE A 8 -16.263 2.537 -3.764 1.00 0.00 C ATOM 115 CZ PHE A 8 -16.552 3.144 -2.537 1.00 0.00 C ATOM 0 H PHE A 8 -15.521 -0.232 -1.405 1.00 0.00 H new ATOM 0 HA PHE A 8 -13.363 -1.888 -1.943 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.547 0.554 -2.828 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.667 -0.488 -3.684 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -14.341 1.464 -0.569 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -15.057 1.073 -4.786 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.082 3.227 -0.436 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -16.798 2.836 -4.653 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.310 3.911 -2.480 1.00 0.00 H new ATOM 125 N SER A 9 -12.824 0.105 0.529 1.00 0.00 N ATOM 126 CA SER A 9 -11.872 0.491 1.550 1.00 0.00 C ATOM 127 C SER A 9 -11.460 -0.729 2.362 1.00 0.00 C ATOM 128 O SER A 9 -10.349 -0.784 2.884 1.00 0.00 O ATOM 129 CB SER A 9 -12.495 1.554 2.450 1.00 0.00 C ATOM 130 OG SER A 9 -12.547 1.076 3.776 1.00 0.00 O ATOM 0 H SER A 9 -13.790 0.356 0.739 1.00 0.00 H new ATOM 0 HA SER A 9 -10.981 0.907 1.081 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.909 2.472 2.406 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.498 1.799 2.101 1.00 0.00 H new ATOM 0 HG SER A 9 -13.375 1.382 4.202 1.00 0.00 H new ATOM 136 N ASP A 10 -12.360 -1.710 2.465 1.00 0.00 N ATOM 137 CA ASP A 10 -12.086 -2.922 3.211 1.00 0.00 C ATOM 138 C ASP A 10 -10.896 -3.646 2.598 1.00 0.00 C ATOM 139 O ASP A 10 -10.199 -4.390 3.285 1.00 0.00 O ATOM 140 CB ASP A 10 -13.325 -3.814 3.201 1.00 0.00 C ATOM 141 CG ASP A 10 -13.445 -4.591 4.505 1.00 0.00 C ATOM 142 OD1 ASP A 10 -13.622 -3.925 5.548 1.00 0.00 O ATOM 143 OD2 ASP A 10 -13.358 -5.836 4.433 1.00 0.00 O ATOM 0 H ASP A 10 -13.285 -1.680 2.037 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.842 -2.672 4.243 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.216 -3.204 3.053 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.271 -4.509 2.363 1.00 0.00 H new ATOM 148 N LEU A 11 -10.663 -3.427 1.302 1.00 0.00 N ATOM 149 CA LEU A 11 -9.560 -4.058 0.605 1.00 0.00 C ATOM 150 C LEU A 11 -8.297 -3.227 0.779 1.00 0.00 C ATOM 151 O LEU A 11 -7.657 -3.277 1.827 1.00 0.00 O ATOM 152 CB LEU A 11 -9.911 -4.206 -0.873 1.00 0.00 C ATOM 153 CG LEU A 11 -11.102 -3.312 -1.205 1.00 0.00 C ATOM 154 CD1 LEU A 11 -12.050 -3.262 -0.010 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.608 -1.903 -1.522 1.00 0.00 C ATOM 0 H LEU A 11 -11.231 -2.813 0.719 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.380 -5.048 1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.055 -3.933 -1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.149 -5.245 -1.099 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.629 -3.715 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.901 -2.623 -0.247 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.403 -4.268 0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.524 -2.859 0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.459 -1.264 -1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.081 -1.499 -0.658 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.931 -1.938 -2.376 1.00 0.00 H new ATOM 167 N TRP A 12 -7.937 -2.460 -0.254 1.00 0.00 N ATOM 168 CA TRP A 12 -6.755 -1.624 -0.205 1.00 0.00 C ATOM 169 C TRP A 12 -5.932 -1.962 1.030 1.00 0.00 C ATOM 170 O TRP A 12 -4.704 -1.962 0.980 1.00 0.00 O ATOM 171 CB TRP A 12 -7.171 -0.156 -0.193 1.00 0.00 C ATOM 172 CG TRP A 12 -8.413 0.152 -0.966 1.00 0.00 C ATOM 173 CD1 TRP A 12 -9.440 0.910 -0.522 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.785 -0.274 -2.312 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.415 0.981 -1.495 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.062 0.267 -2.622 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.174 -1.063 -3.302 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.698 0.039 -3.845 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.803 -1.298 -4.533 1.00 0.00 C ATOM 180 CH2 TRP A 12 -10.062 -0.750 -4.808 1.00 0.00 C ATOM 0 H TRP A 12 -8.454 -2.407 -1.132 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.140 -1.807 -1.086 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.317 0.157 0.841 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.353 0.442 -0.595 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.490 1.387 0.446 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.289 1.497 -1.394 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.203 -1.496 -3.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.669 0.467 -4.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.311 -1.908 -5.277 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.539 -0.936 -5.759 1.00 0.00 H new ATOM 191 N LYS A 13 -6.612 -2.250 2.142 1.00 0.00 N ATOM 192 CA LYS A 13 -5.941 -2.587 3.381 1.00 0.00 C ATOM 193 C LYS A 13 -4.913 -3.681 3.133 1.00 0.00 C ATOM 194 O LYS A 13 -4.148 -4.033 4.028 1.00 0.00 O ATOM 195 CB LYS A 13 -6.973 -3.039 4.411 1.00 0.00 C ATOM 196 CG LYS A 13 -6.338 -3.045 5.798 1.00 0.00 C ATOM 197 CD LYS A 13 -6.925 -4.187 6.622 1.00 0.00 C ATOM 198 CE LYS A 13 -7.276 -3.680 8.018 1.00 0.00 C ATOM 199 NZ LYS A 13 -7.817 -4.764 8.853 1.00 0.00 N ATOM 0 HA LYS A 13 -5.421 -1.710 3.766 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.834 -2.371 4.396 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.339 -4.035 4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.257 -3.161 5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.519 -2.093 6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.815 -4.582 6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.209 -5.006 6.690 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.388 -3.261 8.491 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.007 -2.875 7.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.048 -4.393 9.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.678 -5.146 8.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.109 -5.520 8.942 1.00 0.00 H new ATOM 213 N LEU A 14 -4.896 -4.220 1.911 1.00 0.00 N ATOM 214 CA LEU A 14 -3.964 -5.269 1.550 1.00 0.00 C ATOM 215 C LEU A 14 -2.680 -4.656 1.010 1.00 0.00 C ATOM 216 O LEU A 14 -1.594 -5.186 1.234 1.00 0.00 O ATOM 217 CB LEU A 14 -4.605 -6.184 0.511 1.00 0.00 C ATOM 218 CG LEU A 14 -5.245 -5.337 -0.585 1.00 0.00 C ATOM 219 CD1 LEU A 14 -6.476 -4.627 -0.028 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.240 -4.300 -1.079 1.00 0.00 C ATOM 0 H LEU A 14 -5.524 -3.939 1.158 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.718 -5.860 2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.854 -6.847 0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.357 -6.817 0.982 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.541 -5.980 -1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.933 -4.022 -0.811 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.195 -5.367 0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.181 -3.984 0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.697 -3.695 -1.862 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.943 -3.657 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.361 -4.806 -1.478 1.00 0.00 H new ATOM 232 N LEU A 15 -2.806 -3.535 0.296 1.00 0.00 N ATOM 233 CA LEU A 15 -1.658 -2.856 -0.272 1.00 0.00 C ATOM 234 C LEU A 15 -1.175 -1.773 0.682 1.00 0.00 C ATOM 235 O LEU A 15 -0.054 -1.286 0.554 1.00 0.00 O ATOM 236 CB LEU A 15 -2.040 -2.256 -1.622 1.00 0.00 C ATOM 237 CG LEU A 15 -2.091 -3.361 -2.673 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.057 -2.741 -4.067 1.00 0.00 C ATOM 239 CD2 LEU A 15 -0.890 -4.286 -2.498 1.00 0.00 C ATOM 0 H LEU A 15 -3.700 -3.083 0.101 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.847 -3.568 -0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.009 -1.762 -1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.315 -1.496 -1.913 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.011 -3.933 -2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.093 -3.531 -4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.915 -2.081 -4.193 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.138 -2.168 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.926 -5.075 -3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.030 -3.714 -2.617 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.915 -4.730 -1.503 1.00 0.00 H new ATOM 251 N LYS A 16 -2.024 -1.397 1.640 1.00 0.00 N ATOM 252 CA LYS A 16 -1.679 -0.376 2.608 1.00 0.00 C ATOM 253 C LYS A 16 -0.195 -0.456 2.939 1.00 0.00 C ATOM 254 O LYS A 16 0.391 0.513 3.416 1.00 0.00 O ATOM 255 CB LYS A 16 -2.523 -0.561 3.866 1.00 0.00 C ATOM 256 CG LYS A 16 -1.607 -0.787 5.065 1.00 0.00 C ATOM 257 CD LYS A 16 -0.992 -2.181 4.981 1.00 0.00 C ATOM 258 CE LYS A 16 -1.954 -3.199 5.585 1.00 0.00 C ATOM 259 NZ LYS A 16 -1.562 -3.545 6.960 1.00 0.00 N ATOM 0 H LYS A 16 -2.957 -1.791 1.759 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.885 0.609 2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.146 0.318 4.031 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.196 -1.410 3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.821 -0.032 5.083 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.171 -0.682 5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.782 -2.435 3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.041 -2.203 5.513 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.966 -2.794 5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.970 -4.099 4.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.232 -4.239 7.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.605 -3.953 6.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.571 -2.688 7.549 1.00 0.00 H new ATOM 273 N LYS A 17 0.412 -1.618 2.685 1.00 0.00 N ATOM 274 CA LYS A 17 1.822 -1.817 2.957 1.00 0.00 C ATOM 275 C LYS A 17 2.643 -1.450 1.729 1.00 0.00 C ATOM 276 O LYS A 17 3.865 -1.338 1.807 1.00 0.00 O ATOM 277 CB LYS A 17 2.062 -3.272 3.352 1.00 0.00 C ATOM 278 CG LYS A 17 2.001 -4.153 2.107 1.00 0.00 C ATOM 279 CD LYS A 17 2.501 -5.553 2.450 1.00 0.00 C ATOM 280 CE LYS A 17 1.357 -6.370 3.044 1.00 0.00 C ATOM 281 NZ LYS A 17 1.478 -6.460 4.508 1.00 0.00 N ATOM 0 H LYS A 17 -0.059 -2.432 2.290 1.00 0.00 H new ATOM 0 HA LYS A 17 2.131 -1.174 3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.034 -3.373 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.312 -3.593 4.075 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.978 -4.202 1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.611 -3.722 1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.886 -6.043 1.555 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.326 -5.492 3.160 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.404 -5.911 2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.358 -7.371 2.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.555 -6.709 4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.175 -7.192 4.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.790 -5.543 4.888 1.00 0.00 H new ATOM 295 N TRP A 18 1.970 -1.261 0.592 1.00 0.00 N ATOM 296 CA TRP A 18 2.643 -0.906 -0.641 1.00 0.00 C ATOM 297 C TRP A 18 3.189 0.511 -0.544 1.00 0.00 C ATOM 298 O TRP A 18 4.335 0.764 -0.911 1.00 0.00 O ATOM 299 CB TRP A 18 1.665 -1.029 -1.806 1.00 0.00 C ATOM 300 CG TRP A 18 0.408 -0.233 -1.661 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.591 -0.180 -2.569 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.009 0.628 -0.558 1.00 0.00 C ATOM 303 NE1 TRP A 18 -1.591 0.650 -2.106 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.282 1.177 -0.869 1.00 0.00 C ATOM 305 CE3 TRP A 18 0.560 1.003 0.673 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -1.956 2.048 -0.008 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -0.108 1.876 1.544 1.00 0.00 C ATOM 308 CH2 TRP A 18 -1.362 2.399 1.208 1.00 0.00 C ATOM 0 H TRP A 18 0.957 -1.350 0.508 1.00 0.00 H new ATOM 0 HA TRP A 18 3.479 -1.584 -0.811 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.171 -0.718 -2.720 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.400 -2.079 -1.930 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.605 -0.706 -3.512 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.452 0.849 -2.615 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.527 0.612 0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.923 2.445 -0.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 0.350 2.147 2.484 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.869 3.071 1.885 1.00 0.00 H new ATOM 319 N LYS A 19 2.366 1.437 -0.048 1.00 0.00 N ATOM 320 CA LYS A 19 2.771 2.821 0.095 1.00 0.00 C ATOM 321 C LYS A 19 3.740 2.960 1.260 1.00 0.00 C ATOM 322 O LYS A 19 4.256 4.046 1.516 1.00 0.00 O ATOM 323 CB LYS A 19 1.537 3.692 0.311 1.00 0.00 C ATOM 324 CG LYS A 19 1.786 5.081 -0.271 1.00 0.00 C ATOM 325 CD LYS A 19 1.237 5.142 -1.694 1.00 0.00 C ATOM 326 CE LYS A 19 1.001 6.598 -2.086 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.428 6.939 -2.014 1.00 0.00 N ATOM 0 H LYS A 19 1.413 1.244 0.260 1.00 0.00 H new ATOM 0 HA LYS A 19 3.278 3.150 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.669 3.236 -0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.313 3.767 1.375 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.305 5.838 0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.854 5.301 -0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.939 4.677 -2.386 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.305 4.581 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.568 7.253 -1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.369 6.770 -3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.562 7.934 -2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.964 6.328 -2.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.770 6.796 -1.042 1.00 0.00 H new ATOM 341 N MET A 20 3.987 1.856 1.968 1.00 0.00 N ATOM 342 CA MET A 20 4.890 1.863 3.102 1.00 0.00 C ATOM 343 C MET A 20 6.279 1.425 2.661 1.00 0.00 C ATOM 344 O MET A 20 6.431 0.793 1.618 1.00 0.00 O ATOM 345 CB MET A 20 4.350 0.934 4.186 1.00 0.00 C ATOM 346 CG MET A 20 3.015 1.469 4.696 1.00 0.00 C ATOM 347 SD MET A 20 3.172 2.775 5.939 1.00 0.00 S ATOM 348 CE MET A 20 2.916 4.218 4.877 1.00 0.00 C ATOM 0 H MET A 20 3.569 0.947 1.769 1.00 0.00 H new ATOM 0 HA MET A 20 4.962 2.872 3.507 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.222 -0.072 3.787 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.063 0.863 5.007 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.442 1.852 3.851 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.443 0.644 5.121 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.660 4.979 5.112 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.016 3.923 3.832 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.918 4.622 5.046 1.00 0.00 H new