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 Single : A 4 SER OG : rot 88:sc= 0.848 USER MOD Single : A 5 GLN : amide:sc= -0.0093 X(o=-0.0093,f=-0.14) USER MOD Single : A 7 THR OG1 : rot 48:sc= 1.27 USER MOD Single : A 9 SER OG : rot -180:sc= 1.03 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 -137:sc= -1.26 (180deg=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -11.760 6.013 -2.668 1.00 0.00 N ATOM 49 CA SER A 4 -11.409 5.293 -1.461 1.00 0.00 C ATOM 50 C SER A 4 -12.083 5.939 -0.259 1.00 0.00 C ATOM 51 O SER A 4 -11.698 7.028 0.161 1.00 0.00 O ATOM 52 CB SER A 4 -9.892 5.290 -1.294 1.00 0.00 C ATOM 53 OG SER A 4 -9.465 4.006 -0.899 1.00 0.00 O ATOM 0 HA SER A 4 -11.755 4.262 -1.535 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.412 5.572 -2.231 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.596 6.029 -0.549 1.00 0.00 H new ATOM 0 HG SER A 4 -9.306 3.455 -1.694 1.00 0.00 H new ATOM 59 N GLN A 5 -13.092 5.263 0.297 1.00 0.00 N ATOM 60 CA GLN A 5 -13.812 5.774 1.446 1.00 0.00 C ATOM 61 C GLN A 5 -14.598 4.649 2.105 1.00 0.00 C ATOM 62 O GLN A 5 -14.065 3.926 2.943 1.00 0.00 O ATOM 63 CB GLN A 5 -14.745 6.896 1.001 1.00 0.00 C ATOM 64 CG GLN A 5 -15.748 7.196 2.111 1.00 0.00 C ATOM 65 CD GLN A 5 -15.810 8.689 2.398 1.00 0.00 C ATOM 66 OE1 GLN A 5 -15.817 9.501 1.475 1.00 0.00 O ATOM 67 NE2 GLN A 5 -15.855 9.051 3.683 1.00 0.00 N ATOM 0 H GLN A 5 -13.423 4.358 -0.038 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.106 6.172 2.175 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -14.168 7.791 0.766 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.270 6.607 0.091 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -16.735 6.836 1.822 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.466 6.659 3.017 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.847 8.340 4.414 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -15.897 10.039 3.933 1.00 0.00 H new ATOM 76 N GLU A 6 -15.869 4.502 1.723 1.00 0.00 N ATOM 77 CA GLU A 6 -16.716 3.466 2.278 1.00 0.00 C ATOM 78 C GLU A 6 -17.087 2.463 1.195 1.00 0.00 C ATOM 79 O GLU A 6 -18.237 2.038 1.106 1.00 0.00 O ATOM 80 CB GLU A 6 -17.967 4.101 2.878 1.00 0.00 C ATOM 81 CG GLU A 6 -17.623 4.728 4.226 1.00 0.00 C ATOM 82 CD GLU A 6 -18.749 4.514 5.227 1.00 0.00 C ATOM 83 OE1 GLU A 6 -18.949 3.342 5.614 1.00 0.00 O ATOM 84 OE2 GLU A 6 -19.388 5.526 5.588 1.00 0.00 O ATOM 0 H GLU A 6 -16.327 5.093 1.029 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.179 2.936 3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.362 4.860 2.202 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -18.746 3.348 3.003 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.701 4.291 4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.441 5.795 4.100 1.00 0.00 H new ATOM 91 N THR A 7 -16.109 2.082 0.370 1.00 0.00 N ATOM 92 CA THR A 7 -16.340 1.131 -0.698 1.00 0.00 C ATOM 93 C THR A 7 -15.011 0.666 -1.275 1.00 0.00 C ATOM 94 O THR A 7 -14.379 -0.239 -0.734 1.00 0.00 O ATOM 95 CB THR A 7 -17.200 1.781 -1.778 1.00 0.00 C ATOM 96 OG1 THR A 7 -18.562 1.535 -1.505 1.00 0.00 O ATOM 97 CG2 THR A 7 -16.840 1.191 -3.139 1.00 0.00 C ATOM 0 H THR A 7 -15.150 2.424 0.429 1.00 0.00 H new ATOM 0 HA THR A 7 -16.866 0.260 -0.306 1.00 0.00 H new ATOM 0 HB THR A 7 -17.019 2.856 -1.789 1.00 0.00 H new ATOM 0 HG1 THR A 7 -18.748 1.733 -0.563 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.454 1.655 -3.911 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.788 1.380 -3.351 1.00 0.00 H new ATOM 0 HG23 THR A 7 -17.021 0.116 -3.129 1.00 0.00 H new ATOM 105 N PHE A 8 -14.587 1.288 -2.377 1.00 0.00 N ATOM 106 CA PHE A 8 -13.337 0.935 -3.020 1.00 0.00 C ATOM 107 C PHE A 8 -12.235 0.816 -1.976 1.00 0.00 C ATOM 108 O PHE A 8 -11.186 0.233 -2.241 1.00 0.00 O ATOM 109 CB PHE A 8 -12.984 1.993 -4.061 1.00 0.00 C ATOM 110 CG PHE A 8 -13.704 3.305 -3.854 1.00 0.00 C ATOM 111 CD1 PHE A 8 -13.899 3.800 -2.559 1.00 0.00 C ATOM 112 CD2 PHE A 8 -14.178 4.025 -4.957 1.00 0.00 C ATOM 113 CE1 PHE A 8 -14.567 5.014 -2.366 1.00 0.00 C ATOM 114 CE2 PHE A 8 -14.847 5.240 -4.765 1.00 0.00 C ATOM 115 CZ PHE A 8 -15.041 5.734 -3.470 1.00 0.00 C ATOM 0 H PHE A 8 -15.099 2.040 -2.838 1.00 0.00 H new ATOM 0 HA PHE A 8 -13.441 -0.028 -3.521 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.909 2.170 -4.038 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.222 1.609 -5.053 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.533 3.244 -1.708 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -14.028 3.643 -5.956 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -14.717 5.396 -1.367 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -15.213 5.796 -5.616 1.00 0.00 H new ATOM 0 HZ PHE A 8 -15.557 6.671 -3.322 1.00 0.00 H new ATOM 125 N SER A 9 -12.476 1.370 -0.786 1.00 0.00 N ATOM 126 CA SER A 9 -11.506 1.322 0.289 1.00 0.00 C ATOM 127 C SER A 9 -11.511 -0.060 0.929 1.00 0.00 C ATOM 128 O SER A 9 -10.468 -0.557 1.346 1.00 0.00 O ATOM 129 CB SER A 9 -11.837 2.396 1.321 1.00 0.00 C ATOM 130 OG SER A 9 -12.903 1.956 2.132 1.00 0.00 O ATOM 0 H SER A 9 -13.341 1.857 -0.550 1.00 0.00 H new ATOM 0 HA SER A 9 -10.509 1.513 -0.108 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.962 2.607 1.935 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.107 3.326 0.820 1.00 0.00 H new ATOM 0 HG SER A 9 -13.115 2.645 2.795 1.00 0.00 H new ATOM 136 N ASP A 10 -12.691 -0.680 1.004 1.00 0.00 N ATOM 137 CA ASP A 10 -12.826 -1.998 1.590 1.00 0.00 C ATOM 138 C ASP A 10 -11.881 -2.969 0.897 1.00 0.00 C ATOM 139 O ASP A 10 -11.394 -3.912 1.516 1.00 0.00 O ATOM 140 CB ASP A 10 -14.273 -2.466 1.461 1.00 0.00 C ATOM 141 CG ASP A 10 -15.162 -1.345 0.941 1.00 0.00 C ATOM 142 OD1 ASP A 10 -15.088 -0.244 1.527 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.899 -1.611 -0.033 1.00 0.00 O ATOM 0 H ASP A 10 -13.565 -0.281 0.662 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.564 -1.959 2.647 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.324 -3.320 0.785 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.638 -2.805 2.431 1.00 0.00 H new ATOM 148 N LEU A 11 -11.622 -2.736 -0.392 1.00 0.00 N ATOM 149 CA LEU A 11 -10.738 -3.589 -1.161 1.00 0.00 C ATOM 150 C LEU A 11 -9.288 -3.238 -0.858 1.00 0.00 C ATOM 151 O LEU A 11 -8.762 -3.611 0.188 1.00 0.00 O ATOM 152 CB LEU A 11 -11.036 -3.420 -2.648 1.00 0.00 C ATOM 153 CG LEU A 11 -11.841 -2.142 -2.863 1.00 0.00 C ATOM 154 CD1 LEU A 11 -12.764 -1.914 -1.670 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.888 -0.958 -3.003 1.00 0.00 C ATOM 0 H LEU A 11 -12.018 -1.958 -0.919 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.903 -4.631 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.105 -3.376 -3.214 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.593 -4.280 -3.018 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.438 -2.237 -3.770 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.339 -1.001 -1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.445 -2.759 -1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.168 -1.819 -0.762 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.463 -0.045 -3.157 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.291 -0.863 -2.096 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.229 -1.120 -3.856 1.00 0.00 H new ATOM 167 N TRP A 12 -8.642 -2.517 -1.777 1.00 0.00 N ATOM 168 CA TRP A 12 -7.260 -2.120 -1.599 1.00 0.00 C ATOM 169 C TRP A 12 -6.658 -2.856 -0.411 1.00 0.00 C ATOM 170 O TRP A 12 -5.494 -3.250 -0.446 1.00 0.00 O ATOM 171 CB TRP A 12 -7.187 -0.610 -1.393 1.00 0.00 C ATOM 172 CG TRP A 12 -8.208 0.179 -2.149 1.00 0.00 C ATOM 173 CD1 TRP A 12 -8.959 1.178 -1.637 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.610 0.055 -3.548 1.00 0.00 C ATOM 175 NE1 TRP A 12 -9.792 1.678 -2.615 1.00 0.00 N ATOM 176 CE2 TRP A 12 -9.618 1.020 -3.816 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.226 -0.774 -4.617 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.212 1.156 -5.073 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.816 -0.646 -5.882 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.807 0.316 -6.114 1.00 0.00 C ATOM 0 H TRP A 12 -9.062 -2.200 -2.651 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.687 -2.380 -2.489 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.299 -0.397 -0.330 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.195 -0.266 -1.684 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.914 1.531 -0.617 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.455 2.440 -2.469 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.463 -1.522 -4.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.975 1.902 -5.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.503 -1.296 -6.686 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.256 0.408 -7.092 1.00 0.00 H new ATOM 191 N LYS A 13 -7.455 -3.042 0.644 1.00 0.00 N ATOM 192 CA LYS A 13 -6.997 -3.729 1.835 1.00 0.00 C ATOM 193 C LYS A 13 -6.355 -5.055 1.453 1.00 0.00 C ATOM 194 O LYS A 13 -5.766 -5.727 2.297 1.00 0.00 O ATOM 195 CB LYS A 13 -8.177 -3.951 2.777 1.00 0.00 C ATOM 196 CG LYS A 13 -7.706 -4.723 4.007 1.00 0.00 C ATOM 197 CD LYS A 13 -8.836 -4.791 5.029 1.00 0.00 C ATOM 198 CE LYS A 13 -9.114 -6.248 5.386 1.00 0.00 C ATOM 199 NZ LYS A 13 -9.418 -6.393 6.818 1.00 0.00 N ATOM 0 HA LYS A 13 -6.250 -3.121 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.603 -2.993 3.076 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.965 -4.505 2.266 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.398 -5.729 3.722 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.835 -4.235 4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.565 -4.232 5.924 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.735 -4.327 4.624 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.951 -6.617 4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.249 -6.860 5.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.603 -7.393 7.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.608 -6.061 7.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.258 -5.827 7.054 1.00 0.00 H new ATOM 213 N LEU A 14 -6.469 -5.429 0.177 1.00 0.00 N ATOM 214 CA LEU A 14 -5.900 -6.670 -0.310 1.00 0.00 C ATOM 215 C LEU A 14 -4.469 -6.436 -0.773 1.00 0.00 C ATOM 216 O LEU A 14 -3.598 -7.276 -0.555 1.00 0.00 O ATOM 217 CB LEU A 14 -6.757 -7.208 -1.453 1.00 0.00 C ATOM 218 CG LEU A 14 -7.048 -6.084 -2.442 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.985 -5.067 -1.796 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.742 -5.397 -2.831 1.00 0.00 C ATOM 0 H LEU A 14 -6.954 -4.882 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.885 -7.407 0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.240 -8.025 -1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.690 -7.614 -1.062 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.520 -6.498 -3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.193 -4.264 -2.503 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.918 -5.557 -1.519 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.514 -4.653 -0.905 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.950 -4.594 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.269 -4.983 -1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.073 -6.123 -3.293 1.00 0.00 H new ATOM 232 N LEU A 15 -4.228 -5.290 -1.414 1.00 0.00 N ATOM 233 CA LEU A 15 -2.906 -4.951 -1.904 1.00 0.00 C ATOM 234 C LEU A 15 -2.032 -4.483 -0.749 1.00 0.00 C ATOM 235 O LEU A 15 -0.818 -4.359 -0.898 1.00 0.00 O ATOM 236 CB LEU A 15 -3.022 -3.864 -2.969 1.00 0.00 C ATOM 237 CG LEU A 15 -2.312 -2.603 -2.488 1.00 0.00 C ATOM 238 CD1 LEU A 15 -0.816 -2.725 -2.764 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.869 -1.391 -3.229 1.00 0.00 C ATOM 0 H LEU A 15 -4.940 -4.584 -1.602 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.443 -5.831 -2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.581 -4.208 -3.905 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.071 -3.649 -3.171 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.475 -2.480 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.308 -1.824 -2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.418 -3.590 -2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.652 -2.848 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.362 -0.490 -2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.706 -1.513 -4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.937 -1.303 -3.032 1.00 0.00 H new ATOM 251 N LYS A 16 -2.652 -4.223 0.404 1.00 0.00 N ATOM 252 CA LYS A 16 -1.928 -3.771 1.575 1.00 0.00 C ATOM 253 C LYS A 16 -0.642 -4.572 1.730 1.00 0.00 C ATOM 254 O LYS A 16 0.434 -3.999 1.886 1.00 0.00 O ATOM 255 CB LYS A 16 -2.811 -3.924 2.809 1.00 0.00 C ATOM 256 CG LYS A 16 -1.972 -4.440 3.975 1.00 0.00 C ATOM 257 CD LYS A 16 -1.848 -5.958 3.881 1.00 0.00 C ATOM 258 CE LYS A 16 -3.198 -6.556 3.499 1.00 0.00 C ATOM 259 NZ LYS A 16 -3.321 -7.938 3.988 1.00 0.00 N ATOM 0 H LYS A 16 -3.658 -4.321 0.543 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.665 -2.719 1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.262 -2.966 3.068 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.628 -4.615 2.601 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.983 -3.982 3.956 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.435 -4.160 4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.096 -6.227 3.139 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.514 -6.366 4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.000 -5.947 3.915 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.314 -6.538 2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.248 -8.322 3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.568 -8.522 3.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.234 -7.949 5.024 1.00 0.00 H new ATOM 273 N LYS A 17 -0.756 -5.901 1.686 1.00 0.00 N ATOM 274 CA LYS A 17 0.395 -6.771 1.822 1.00 0.00 C ATOM 275 C LYS A 17 1.474 -6.360 0.830 1.00 0.00 C ATOM 276 O LYS A 17 2.659 -6.573 1.074 1.00 0.00 O ATOM 277 CB LYS A 17 -0.031 -8.217 1.588 1.00 0.00 C ATOM 278 CG LYS A 17 1.172 -9.032 1.122 1.00 0.00 C ATOM 279 CD LYS A 17 1.660 -9.918 2.264 1.00 0.00 C ATOM 280 CE LYS A 17 2.982 -10.572 1.872 1.00 0.00 C ATOM 281 NZ LYS A 17 2.957 -12.018 2.142 1.00 0.00 N ATOM 0 H LYS A 17 -1.641 -6.392 1.556 1.00 0.00 H new ATOM 0 HA LYS A 17 0.803 -6.684 2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.437 -8.641 2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.823 -8.258 0.840 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.899 -9.645 0.263 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.972 -8.366 0.797 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.790 -9.324 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.916 -10.683 2.488 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.177 -10.400 0.814 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.799 -10.109 2.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.868 -12.438 1.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.794 -12.179 3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.192 -12.460 1.594 1.00 0.00 H new ATOM 295 N TRP A 18 1.061 -5.769 -0.294 1.00 0.00 N ATOM 296 CA TRP A 18 1.995 -5.332 -1.312 1.00 0.00 C ATOM 297 C TRP A 18 2.035 -3.811 -1.361 1.00 0.00 C ATOM 298 O TRP A 18 2.905 -3.231 -2.006 1.00 0.00 O ATOM 299 CB TRP A 18 1.578 -5.906 -2.663 1.00 0.00 C ATOM 300 CG TRP A 18 0.126 -6.242 -2.783 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.760 -5.602 -3.577 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.631 -7.288 -2.103 1.00 0.00 C ATOM 303 NE1 TRP A 18 -2.005 -6.176 -3.436 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.983 -7.223 -2.536 1.00 0.00 C ATOM 305 CE3 TRP A 18 -0.315 -8.286 -1.163 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -2.967 -8.097 -2.065 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -1.294 -9.168 -0.684 1.00 0.00 C ATOM 308 CH2 TRP A 18 -2.618 -9.077 -1.132 1.00 0.00 C ATOM 0 H TRP A 18 0.082 -5.586 -0.514 1.00 0.00 H new ATOM 0 HA TRP A 18 2.995 -5.692 -1.071 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.835 -5.188 -3.442 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.161 -6.807 -2.855 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.528 -4.768 -4.223 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.839 -5.866 -3.935 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.700 -8.374 -0.804 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.985 -8.016 -2.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.025 -9.925 0.038 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.366 -9.761 -0.758 1.00 0.00 H new ATOM 319 N LYS A 19 1.088 -3.166 -0.676 1.00 0.00 N ATOM 320 CA LYS A 19 1.021 -1.719 -0.645 1.00 0.00 C ATOM 321 C LYS A 19 1.724 -1.194 0.599 1.00 0.00 C ATOM 322 O LYS A 19 1.846 0.015 0.782 1.00 0.00 O ATOM 323 CB LYS A 19 -0.439 -1.277 -0.668 1.00 0.00 C ATOM 324 CG LYS A 19 -0.596 0.005 0.145 1.00 0.00 C ATOM 325 CD LYS A 19 0.100 1.154 -0.579 1.00 0.00 C ATOM 326 CE LYS A 19 0.550 2.199 0.439 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.522 3.169 0.709 1.00 0.00 N ATOM 0 H LYS A 19 0.359 -3.632 -0.137 1.00 0.00 H new ATOM 0 HA LYS A 19 1.525 -1.310 -1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.763 -1.111 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.074 -2.061 -0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.653 0.234 0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.167 -0.127 1.138 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.959 0.780 -1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.578 1.605 -1.304 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.841 1.706 1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.431 2.720 0.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.191 3.868 1.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.782 3.654 -0.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.353 2.672 1.088 1.00 0.00 H new ATOM 341 N MET A 20 2.186 -2.107 1.456 1.00 0.00 N ATOM 342 CA MET A 20 2.871 -1.730 2.676 1.00 0.00 C ATOM 343 C MET A 20 4.317 -1.370 2.369 1.00 0.00 C ATOM 344 O MET A 20 4.822 -1.681 1.293 1.00 0.00 O ATOM 345 CB MET A 20 2.802 -2.883 3.674 1.00 0.00 C ATOM 346 CG MET A 20 3.184 -2.378 5.062 1.00 0.00 C ATOM 347 SD MET A 20 2.472 -3.344 6.417 1.00 0.00 S ATOM 348 CE MET A 20 0.727 -3.262 5.945 1.00 0.00 C ATOM 0 H MET A 20 2.094 -3.114 1.319 1.00 0.00 H new ATOM 0 HA MET A 20 2.386 -0.857 3.113 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.796 -3.303 3.692 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.476 -3.683 3.368 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.270 -2.387 5.155 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.864 -1.341 5.161 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.119 -3.072 6.830 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.582 -2.456 5.225 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.427 -4.208 5.495 1.00 0.00 H new