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=-0.00906 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0762 X(o=-0.076,f=-0.53) USER MOD Single : A 7 THR OG1 : rot 52:sc= 1.19 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 -118:sc= -1.59 (180deg=-6.16!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -12.657 5.675 -0.413 1.00 0.00 N ATOM 49 CA SER A 4 -12.234 4.756 0.624 1.00 0.00 C ATOM 50 C SER A 4 -12.873 5.144 1.950 1.00 0.00 C ATOM 51 O SER A 4 -12.547 6.185 2.517 1.00 0.00 O ATOM 52 CB SER A 4 -10.712 4.776 0.730 1.00 0.00 C ATOM 53 OG SER A 4 -10.337 4.832 2.088 1.00 0.00 O ATOM 0 HA SER A 4 -12.554 3.745 0.372 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.292 3.886 0.262 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.311 5.637 0.195 1.00 0.00 H new ATOM 0 HG SER A 4 -9.360 4.844 2.157 1.00 0.00 H new ATOM 59 N GLN A 5 -13.784 4.303 2.444 1.00 0.00 N ATOM 60 CA GLN A 5 -14.462 4.562 3.699 1.00 0.00 C ATOM 61 C GLN A 5 -15.138 3.291 4.192 1.00 0.00 C ATOM 62 O GLN A 5 -14.573 2.558 5.002 1.00 0.00 O ATOM 63 CB GLN A 5 -15.484 5.677 3.501 1.00 0.00 C ATOM 64 CG GLN A 5 -15.762 6.356 4.839 1.00 0.00 C ATOM 65 CD GLN A 5 -17.228 6.750 4.954 1.00 0.00 C ATOM 66 OE1 GLN A 5 -17.888 6.414 5.934 1.00 0.00 O ATOM 67 NE2 GLN A 5 -17.736 7.465 3.947 1.00 0.00 N ATOM 0 H GLN A 5 -14.064 3.436 1.986 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.739 4.879 4.450 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.109 6.406 2.782 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.407 5.270 3.089 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.497 5.683 5.655 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.134 7.241 4.939 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -17.147 7.720 3.154 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -18.713 7.757 3.971 1.00 0.00 H new ATOM 76 N GLU A 6 -16.352 3.029 3.703 1.00 0.00 N ATOM 77 CA GLU A 6 -17.095 1.849 4.096 1.00 0.00 C ATOM 78 C GLU A 6 -17.475 1.040 2.865 1.00 0.00 C ATOM 79 O GLU A 6 -18.599 0.554 2.760 1.00 0.00 O ATOM 80 CB GLU A 6 -18.339 2.268 4.873 1.00 0.00 C ATOM 81 CG GLU A 6 -17.925 3.070 6.103 1.00 0.00 C ATOM 82 CD GLU A 6 -19.137 3.427 6.952 1.00 0.00 C ATOM 83 OE1 GLU A 6 -20.088 3.994 6.373 1.00 0.00 O ATOM 84 OE2 GLU A 6 -19.088 3.126 8.165 1.00 0.00 O ATOM 0 H GLU A 6 -16.836 3.626 3.032 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.475 1.223 4.737 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.992 2.867 4.238 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -18.906 1.387 5.174 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -17.217 2.492 6.697 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.412 3.981 5.793 1.00 0.00 H new ATOM 91 N THR A 7 -16.533 0.894 1.930 1.00 0.00 N ATOM 92 CA THR A 7 -16.777 0.144 0.714 1.00 0.00 C ATOM 93 C THR A 7 -15.500 0.061 -0.109 1.00 0.00 C ATOM 94 O THR A 7 -14.706 -0.862 0.061 1.00 0.00 O ATOM 95 CB THR A 7 -17.891 0.816 -0.083 1.00 0.00 C ATOM 96 OG1 THR A 7 -19.119 0.184 0.202 1.00 0.00 O ATOM 97 CG2 THR A 7 -17.593 0.698 -1.574 1.00 0.00 C ATOM 0 H THR A 7 -15.595 1.289 2.000 1.00 0.00 H new ATOM 0 HA THR A 7 -17.088 -0.870 0.966 1.00 0.00 H new ATOM 0 HB THR A 7 -17.951 1.869 0.193 1.00 0.00 H new ATOM 0 HG1 THR A 7 -19.252 0.150 1.172 1.00 0.00 H new ATOM 0 HG21 THR A 7 -18.389 1.178 -2.143 1.00 0.00 H new ATOM 0 HG22 THR A 7 -16.644 1.186 -1.795 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.533 -0.355 -1.851 1.00 0.00 H new ATOM 105 N PHE A 8 -15.302 1.032 -1.005 1.00 0.00 N ATOM 106 CA PHE A 8 -14.124 1.063 -1.848 1.00 0.00 C ATOM 107 C PHE A 8 -12.878 0.836 -1.003 1.00 0.00 C ATOM 108 O PHE A 8 -11.814 0.527 -1.534 1.00 0.00 O ATOM 109 CB PHE A 8 -14.052 2.407 -2.568 1.00 0.00 C ATOM 110 CG PHE A 8 -14.849 3.497 -1.893 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.886 3.573 -0.495 1.00 0.00 C ATOM 112 CD2 PHE A 8 -15.553 4.430 -2.663 1.00 0.00 C ATOM 113 CE1 PHE A 8 -15.627 4.582 0.131 1.00 0.00 C ATOM 114 CE2 PHE A 8 -16.294 5.439 -2.037 1.00 0.00 C ATOM 115 CZ PHE A 8 -16.331 5.515 -0.639 1.00 0.00 C ATOM 0 H PHE A 8 -15.950 1.805 -1.159 1.00 0.00 H new ATOM 0 HA PHE A 8 -14.183 0.269 -2.592 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.010 2.719 -2.635 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -14.414 2.283 -3.589 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -14.343 2.853 0.100 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -15.524 4.371 -3.741 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -15.656 4.641 1.209 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -16.837 6.159 -2.632 1.00 0.00 H new ATOM 0 HZ PHE A 8 -16.903 6.293 -0.155 1.00 0.00 H new ATOM 125 N SER A 9 -13.013 0.990 0.316 1.00 0.00 N ATOM 126 CA SER A 9 -11.900 0.799 1.225 1.00 0.00 C ATOM 127 C SER A 9 -11.678 -0.687 1.465 1.00 0.00 C ATOM 128 O SER A 9 -10.547 -1.123 1.669 1.00 0.00 O ATOM 129 CB SER A 9 -12.187 1.522 2.538 1.00 0.00 C ATOM 130 OG SER A 9 -11.084 1.379 3.403 1.00 0.00 O ATOM 0 H SER A 9 -13.889 1.247 0.772 1.00 0.00 H new ATOM 0 HA SER A 9 -10.993 1.215 0.787 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.381 2.578 2.349 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.083 1.112 3.003 1.00 0.00 H new ATOM 0 HG SER A 9 -11.267 1.844 4.246 1.00 0.00 H new ATOM 136 N ASP A 10 -12.762 -1.466 1.440 1.00 0.00 N ATOM 137 CA ASP A 10 -12.680 -2.897 1.655 1.00 0.00 C ATOM 138 C ASP A 10 -11.741 -3.518 0.631 1.00 0.00 C ATOM 139 O ASP A 10 -11.119 -4.544 0.899 1.00 0.00 O ATOM 140 CB ASP A 10 -14.075 -3.507 1.548 1.00 0.00 C ATOM 141 CG ASP A 10 -15.139 -2.421 1.479 1.00 0.00 C ATOM 142 OD1 ASP A 10 -15.070 -1.503 2.324 1.00 0.00 O ATOM 143 OD2 ASP A 10 -16.003 -2.529 0.581 1.00 0.00 O ATOM 0 H ASP A 10 -13.707 -1.120 1.272 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.285 -3.098 2.651 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.134 -4.136 0.660 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.262 -4.151 2.408 1.00 0.00 H new ATOM 148 N LEU A 11 -11.637 -2.894 -0.544 1.00 0.00 N ATOM 149 CA LEU A 11 -10.776 -3.387 -1.600 1.00 0.00 C ATOM 150 C LEU A 11 -9.346 -2.924 -1.358 1.00 0.00 C ATOM 151 O LEU A 11 -8.648 -3.475 -0.510 1.00 0.00 O ATOM 152 CB LEU A 11 -11.285 -2.886 -2.948 1.00 0.00 C ATOM 153 CG LEU A 11 -12.248 -1.723 -2.727 1.00 0.00 C ATOM 154 CD1 LEU A 11 -13.039 -1.953 -1.442 1.00 0.00 C ATOM 155 CD2 LEU A 11 -11.457 -0.423 -2.612 1.00 0.00 C ATOM 0 H LEU A 11 -12.145 -2.042 -0.781 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.789 -4.477 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.448 -2.566 -3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.788 -3.692 -3.482 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.936 -1.657 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.727 -1.122 -1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.604 -2.881 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.352 -2.020 -0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.144 0.408 -2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.768 -0.489 -1.770 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.893 -0.258 -3.530 1.00 0.00 H new ATOM 167 N TRP A 12 -8.910 -1.908 -2.107 1.00 0.00 N ATOM 168 CA TRP A 12 -7.568 -1.380 -1.965 1.00 0.00 C ATOM 169 C TRP A 12 -6.735 -2.307 -1.093 1.00 0.00 C ATOM 170 O TRP A 12 -5.551 -2.511 -1.353 1.00 0.00 O ATOM 171 CB TRP A 12 -7.635 0.019 -1.358 1.00 0.00 C ATOM 172 CG TRP A 12 -8.831 0.822 -1.758 1.00 0.00 C ATOM 173 CD1 TRP A 12 -9.614 1.529 -0.914 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.400 1.018 -3.088 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.622 2.145 -1.626 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.537 1.862 -2.974 1.00 0.00 C ATOM 177 CE3 TRP A 12 -9.072 0.568 -4.380 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -11.307 2.240 -4.078 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -9.837 0.942 -5.494 1.00 0.00 C ATOM 180 CH2 TRP A 12 -10.953 1.775 -5.348 1.00 0.00 C ATOM 0 H TRP A 12 -9.474 -1.440 -2.816 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.094 -1.316 -2.944 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.623 -0.071 -0.272 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.736 0.566 -1.643 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.472 1.601 0.154 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.341 2.736 -1.208 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.216 -0.077 -4.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.165 2.884 -3.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.563 0.584 -6.475 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -11.537 2.057 -6.212 1.00 0.00 H new ATOM 191 N LYS A 13 -7.357 -2.871 -0.055 1.00 0.00 N ATOM 192 CA LYS A 13 -6.670 -3.772 0.849 1.00 0.00 C ATOM 193 C LYS A 13 -5.949 -4.852 0.054 1.00 0.00 C ATOM 194 O LYS A 13 -5.191 -5.639 0.617 1.00 0.00 O ATOM 195 CB LYS A 13 -7.679 -4.393 1.811 1.00 0.00 C ATOM 196 CG LYS A 13 -6.946 -4.937 3.034 1.00 0.00 C ATOM 197 CD LYS A 13 -7.500 -6.314 3.389 1.00 0.00 C ATOM 198 CE LYS A 13 -7.163 -7.301 2.276 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.349 -8.075 1.879 1.00 0.00 N ATOM 0 HA LYS A 13 -5.929 -3.218 1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.414 -3.648 2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.225 -5.195 1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.877 -5.005 2.830 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.067 -4.256 3.877 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.076 -6.656 4.333 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.580 -6.259 3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.771 -6.762 1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.378 -7.979 2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.092 -8.739 1.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.707 -8.607 2.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.088 -7.428 1.537 1.00 0.00 H new ATOM 213 N LEU A 14 -6.187 -4.888 -1.259 1.00 0.00 N ATOM 214 CA LEU A 14 -5.562 -5.868 -2.124 1.00 0.00 C ATOM 215 C LEU A 14 -4.243 -5.323 -2.653 1.00 0.00 C ATOM 216 O LEU A 14 -3.266 -6.060 -2.768 1.00 0.00 O ATOM 217 CB LEU A 14 -6.506 -6.208 -3.273 1.00 0.00 C ATOM 218 CG LEU A 14 -7.034 -4.919 -3.896 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.953 -4.213 -2.904 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.862 -4.005 -4.243 1.00 0.00 C ATOM 0 H LEU A 14 -6.813 -4.242 -1.740 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.356 -6.777 -1.559 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.983 -6.800 -4.024 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.335 -6.815 -2.909 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.592 -5.156 -4.802 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.330 -3.292 -3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.790 -4.865 -2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.396 -3.976 -1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.238 -3.084 -4.688 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.304 -3.769 -3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.205 -4.509 -4.952 1.00 0.00 H new ATOM 232 N LEU A 15 -4.216 -4.028 -2.975 1.00 0.00 N ATOM 233 CA LEU A 15 -3.020 -3.391 -3.489 1.00 0.00 C ATOM 234 C LEU A 15 -2.059 -3.098 -2.346 1.00 0.00 C ATOM 235 O LEU A 15 -0.900 -2.761 -2.577 1.00 0.00 O ATOM 236 CB LEU A 15 -3.402 -2.106 -4.218 1.00 0.00 C ATOM 237 CG LEU A 15 -2.705 -0.920 -3.556 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.220 -0.943 -3.905 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.326 0.380 -4.058 1.00 0.00 C ATOM 0 H LEU A 15 -5.018 -3.404 -2.885 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.522 -4.058 -4.193 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.115 -2.171 -5.267 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.483 -1.968 -4.192 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.825 -0.986 -2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.722 -0.096 -3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.776 -1.872 -3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.099 -0.878 -4.986 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.829 1.227 -3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.207 0.446 -5.139 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.387 0.397 -3.808 1.00 0.00 H new ATOM 251 N LYS A 16 -2.543 -3.228 -1.109 1.00 0.00 N ATOM 252 CA LYS A 16 -1.726 -2.976 0.061 1.00 0.00 C ATOM 253 C LYS A 16 -0.339 -3.572 -0.139 1.00 0.00 C ATOM 254 O LYS A 16 0.665 -2.883 0.026 1.00 0.00 O ATOM 255 CB LYS A 16 -2.400 -3.578 1.291 1.00 0.00 C ATOM 256 CG LYS A 16 -1.344 -4.214 2.190 1.00 0.00 C ATOM 257 CD LYS A 16 -1.023 -5.618 1.686 1.00 0.00 C ATOM 258 CE LYS A 16 -2.311 -6.305 1.241 1.00 0.00 C ATOM 259 NZ LYS A 16 -2.166 -7.768 1.269 1.00 0.00 N ATOM 0 H LYS A 16 -3.501 -3.508 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.620 -1.901 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.940 -2.805 1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.133 -4.326 0.988 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.441 -3.603 2.196 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.705 -4.259 3.217 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.320 -5.566 0.855 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.542 -6.198 2.474 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.131 -6.005 1.893 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.570 -5.981 0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.056 -8.211 0.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.398 -8.053 0.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.942 -8.076 2.237 1.00 0.00 H new ATOM 273 N LYS A 17 -0.286 -4.858 -0.495 1.00 0.00 N ATOM 274 CA LYS A 17 0.975 -5.537 -0.714 1.00 0.00 C ATOM 275 C LYS A 17 1.849 -4.717 -1.653 1.00 0.00 C ATOM 276 O LYS A 17 3.074 -4.780 -1.578 1.00 0.00 O ATOM 277 CB LYS A 17 0.711 -6.923 -1.296 1.00 0.00 C ATOM 278 CG LYS A 17 1.938 -7.391 -2.072 1.00 0.00 C ATOM 279 CD LYS A 17 2.684 -8.445 -1.259 1.00 0.00 C ATOM 280 CE LYS A 17 4.150 -8.473 -1.684 1.00 0.00 C ATOM 281 NZ LYS A 17 4.643 -9.855 -1.787 1.00 0.00 N ATOM 0 H LYS A 17 -1.109 -5.444 -0.636 1.00 0.00 H new ATOM 0 HA LYS A 17 1.501 -5.648 0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.483 -7.628 -0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.158 -6.894 -1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.637 -7.805 -3.034 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.594 -6.546 -2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.607 -8.221 -0.195 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.231 -9.425 -1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.263 -7.970 -2.644 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.752 -7.921 -0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.642 -9.847 -2.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.555 -10.325 -0.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.082 -10.372 -2.493 1.00 0.00 H new ATOM 295 N TRP A 18 1.216 -3.944 -2.538 1.00 0.00 N ATOM 296 CA TRP A 18 1.941 -3.117 -3.482 1.00 0.00 C ATOM 297 C TRP A 18 1.785 -1.649 -3.111 1.00 0.00 C ATOM 298 O TRP A 18 2.487 -0.793 -3.645 1.00 0.00 O ATOM 299 CB TRP A 18 1.418 -3.377 -4.891 1.00 0.00 C ATOM 300 CG TRP A 18 0.021 -3.906 -4.957 1.00 0.00 C ATOM 301 CD1 TRP A 18 -1.044 -3.238 -5.451 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.489 -5.203 -4.522 1.00 0.00 C ATOM 303 NE1 TRP A 18 -2.170 -4.028 -5.353 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.884 -5.252 -4.785 1.00 0.00 C ATOM 305 CE3 TRP A 18 0.085 -6.343 -3.931 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -2.668 -6.369 -4.480 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -0.692 -7.469 -3.621 1.00 0.00 C ATOM 308 CH2 TRP A 18 -2.065 -7.485 -3.893 1.00 0.00 C ATOM 0 H TRP A 18 0.201 -3.879 -2.614 1.00 0.00 H new ATOM 0 HA TRP A 18 3.001 -3.367 -3.450 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.466 -2.447 -5.458 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.083 -4.086 -5.385 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.018 -2.239 -5.860 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.099 -3.743 -5.662 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.143 -6.352 -3.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.726 -6.369 -4.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.226 -8.332 -3.168 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -2.656 -8.356 -3.650 1.00 0.00 H new ATOM 319 N LYS A 19 0.860 -1.359 -2.193 1.00 0.00 N ATOM 320 CA LYS A 19 0.617 0.002 -1.757 1.00 0.00 C ATOM 321 C LYS A 19 1.512 0.333 -0.571 1.00 0.00 C ATOM 322 O LYS A 19 1.554 1.476 -0.123 1.00 0.00 O ATOM 323 CB LYS A 19 -0.854 0.161 -1.385 1.00 0.00 C ATOM 324 CG LYS A 19 -1.399 1.445 -2.004 1.00 0.00 C ATOM 325 CD LYS A 19 -1.620 2.485 -0.909 1.00 0.00 C ATOM 326 CE LYS A 19 -2.401 3.666 -1.479 1.00 0.00 C ATOM 327 NZ LYS A 19 -3.850 3.464 -1.324 1.00 0.00 N ATOM 0 H LYS A 19 0.269 -2.057 -1.741 1.00 0.00 H new ATOM 0 HA LYS A 19 0.851 0.694 -2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.425 -0.697 -1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.965 0.192 -0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.700 1.828 -2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.336 1.242 -2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.166 2.042 -0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.662 2.825 -0.516 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.102 4.583 -0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.159 3.792 -2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.359 4.281 -1.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.136 2.601 -1.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.081 3.368 -0.315 1.00 0.00 H new ATOM 341 N MET A 20 2.229 -0.672 -0.063 1.00 0.00 N ATOM 342 CA MET A 20 3.115 -0.481 1.067 1.00 0.00 C ATOM 343 C MET A 20 4.559 -0.689 0.634 1.00 0.00 C ATOM 344 O MET A 20 4.831 -1.470 -0.274 1.00 0.00 O ATOM 345 CB MET A 20 2.739 -1.457 2.178 1.00 0.00 C ATOM 346 CG MET A 20 1.388 -1.061 2.768 1.00 0.00 C ATOM 347 SD MET A 20 1.372 0.580 3.532 1.00 0.00 S ATOM 348 CE MET A 20 0.243 1.419 2.393 1.00 0.00 C ATOM 0 H MET A 20 2.207 -1.626 -0.424 1.00 0.00 H new ATOM 0 HA MET A 20 3.013 0.537 1.444 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.692 -2.472 1.784 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.503 -1.451 2.955 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.636 -1.091 1.980 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.098 -1.801 3.514 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.765 2.241 1.904 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.107 0.712 1.641 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.610 1.810 2.948 1.00 0.00 H new