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 Set 1.1: A 4 SER OG : rot -179:sc= 0.98 USER MOD Set 1.2: A 9 SER OG : rot 102:sc= 1.23 USER MOD Single : A 5 GLN : amide:sc= -0.289 K(o=-0.29,f=-3.6!) USER MOD Single : A 7 THR OG1 : rot 50:sc= 1.07 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+ -135:sc= -2.25 (180deg=-4.23!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -174:sc= -1.22 (180deg=-1.42) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -15.348 3.541 -1.950 1.00 0.00 N ATOM 49 CA SER A 4 -14.066 4.107 -1.580 1.00 0.00 C ATOM 50 C SER A 4 -14.194 5.614 -1.416 1.00 0.00 C ATOM 51 O SER A 4 -14.498 6.322 -2.374 1.00 0.00 O ATOM 52 CB SER A 4 -13.032 3.765 -2.649 1.00 0.00 C ATOM 53 OG SER A 4 -12.247 4.903 -2.924 1.00 0.00 O ATOM 0 HA SER A 4 -13.740 3.685 -0.629 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.398 2.946 -2.308 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.530 3.426 -3.557 1.00 0.00 H new ATOM 0 HG SER A 4 -11.592 4.688 -3.621 1.00 0.00 H new ATOM 59 N GLN A 5 -13.960 6.106 -0.197 1.00 0.00 N ATOM 60 CA GLN A 5 -14.051 7.524 0.086 1.00 0.00 C ATOM 61 C GLN A 5 -13.084 7.891 1.203 1.00 0.00 C ATOM 62 O GLN A 5 -11.948 8.278 0.941 1.00 0.00 O ATOM 63 CB GLN A 5 -15.484 7.873 0.474 1.00 0.00 C ATOM 64 CG GLN A 5 -16.091 8.789 -0.585 1.00 0.00 C ATOM 65 CD GLN A 5 -16.892 7.989 -1.601 1.00 0.00 C ATOM 66 OE1 GLN A 5 -17.069 6.783 -1.444 1.00 0.00 O ATOM 67 NE2 GLN A 5 -17.376 8.663 -2.646 1.00 0.00 N ATOM 0 H GLN A 5 -13.706 5.533 0.607 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.780 8.094 -0.803 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.078 6.964 0.567 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.499 8.365 1.447 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -16.736 9.527 -0.107 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.299 9.339 -1.093 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -17.202 9.664 -2.732 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -17.920 8.177 -3.359 1.00 0.00 H new ATOM 76 N GLU A 6 -13.539 7.769 2.453 1.00 0.00 N ATOM 77 CA GLU A 6 -12.711 8.087 3.599 1.00 0.00 C ATOM 78 C GLU A 6 -12.623 6.883 4.526 1.00 0.00 C ATOM 79 O GLU A 6 -12.739 7.022 5.741 1.00 0.00 O ATOM 80 CB GLU A 6 -13.299 9.290 4.330 1.00 0.00 C ATOM 81 CG GLU A 6 -14.643 8.907 4.943 1.00 0.00 C ATOM 82 CD GLU A 6 -15.682 9.990 4.694 1.00 0.00 C ATOM 83 OE1 GLU A 6 -15.917 10.290 3.504 1.00 0.00 O ATOM 84 OE2 GLU A 6 -16.223 10.499 5.700 1.00 0.00 O ATOM 0 H GLU A 6 -14.479 7.451 2.688 1.00 0.00 H new ATOM 0 HA GLU A 6 -11.703 8.336 3.266 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.615 9.626 5.109 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.427 10.122 3.638 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.986 7.964 4.517 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.526 8.749 6.015 1.00 0.00 H new ATOM 91 N THR A 7 -12.416 5.697 3.949 1.00 0.00 N ATOM 92 CA THR A 7 -12.312 4.479 4.727 1.00 0.00 C ATOM 93 C THR A 7 -11.875 3.328 3.833 1.00 0.00 C ATOM 94 O THR A 7 -10.681 3.085 3.667 1.00 0.00 O ATOM 95 CB THR A 7 -13.659 4.176 5.378 1.00 0.00 C ATOM 96 OG1 THR A 7 -13.663 4.670 6.699 1.00 0.00 O ATOM 97 CG2 THR A 7 -13.886 2.668 5.398 1.00 0.00 C ATOM 0 H THR A 7 -12.318 5.563 2.943 1.00 0.00 H new ATOM 0 HA THR A 7 -11.564 4.607 5.510 1.00 0.00 H new ATOM 0 HB THR A 7 -14.455 4.655 4.808 1.00 0.00 H new ATOM 0 HG1 THR A 7 -13.362 5.603 6.700 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.848 2.451 5.863 1.00 0.00 H new ATOM 0 HG22 THR A 7 -13.882 2.286 4.377 1.00 0.00 H new ATOM 0 HG23 THR A 7 -13.091 2.188 5.968 1.00 0.00 H new ATOM 105 N PHE A 8 -12.846 2.617 3.255 1.00 0.00 N ATOM 106 CA PHE A 8 -12.556 1.497 2.382 1.00 0.00 C ATOM 107 C PHE A 8 -11.539 1.913 1.329 1.00 0.00 C ATOM 108 O PHE A 8 -10.895 1.065 0.716 1.00 0.00 O ATOM 109 CB PHE A 8 -13.848 1.017 1.727 1.00 0.00 C ATOM 110 CG PHE A 8 -14.965 2.032 1.781 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.686 3.390 1.590 1.00 0.00 C ATOM 112 CD2 PHE A 8 -16.279 1.615 2.025 1.00 0.00 C ATOM 113 CE1 PHE A 8 -15.721 4.332 1.643 1.00 0.00 C ATOM 114 CE2 PHE A 8 -17.314 2.556 2.078 1.00 0.00 C ATOM 115 CZ PHE A 8 -17.035 3.914 1.886 1.00 0.00 C ATOM 0 H PHE A 8 -13.841 2.805 3.382 1.00 0.00 H new ATOM 0 HA PHE A 8 -12.132 0.678 2.963 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.646 0.766 0.686 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -14.176 0.101 2.218 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.672 3.712 1.402 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -16.494 0.567 2.172 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -15.506 5.380 1.497 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.327 2.234 2.267 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.834 4.640 1.925 1.00 0.00 H new ATOM 125 N SER A 9 -11.395 3.224 1.121 1.00 0.00 N ATOM 126 CA SER A 9 -10.457 3.743 0.146 1.00 0.00 C ATOM 127 C SER A 9 -9.045 3.699 0.712 1.00 0.00 C ATOM 128 O SER A 9 -8.073 3.663 -0.039 1.00 0.00 O ATOM 129 CB SER A 9 -10.847 5.172 -0.223 1.00 0.00 C ATOM 130 OG SER A 9 -10.165 5.557 -1.395 1.00 0.00 O ATOM 0 H SER A 9 -11.922 3.940 1.621 1.00 0.00 H new ATOM 0 HA SER A 9 -10.485 3.128 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.924 5.238 -0.378 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.600 5.850 0.594 1.00 0.00 H new ATOM 0 HG SER A 9 -10.774 5.501 -2.161 1.00 0.00 H new ATOM 136 N ASP A 10 -8.933 3.701 2.042 1.00 0.00 N ATOM 137 CA ASP A 10 -7.644 3.661 2.701 1.00 0.00 C ATOM 138 C ASP A 10 -6.963 2.328 2.421 1.00 0.00 C ATOM 139 O ASP A 10 -5.740 2.230 2.479 1.00 0.00 O ATOM 140 CB ASP A 10 -7.833 3.866 4.202 1.00 0.00 C ATOM 141 CG ASP A 10 -6.749 4.771 4.768 1.00 0.00 C ATOM 142 OD1 ASP A 10 -5.567 4.377 4.661 1.00 0.00 O ATOM 143 OD2 ASP A 10 -7.121 5.841 5.297 1.00 0.00 O ATOM 0 H ASP A 10 -9.729 3.730 2.679 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.010 4.459 2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.813 4.303 4.393 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.809 2.902 4.710 1.00 0.00 H new ATOM 148 N LEU A 11 -7.760 1.301 2.116 1.00 0.00 N ATOM 149 CA LEU A 11 -7.232 -0.018 1.829 1.00 0.00 C ATOM 150 C LEU A 11 -6.869 -0.119 0.354 1.00 0.00 C ATOM 151 O LEU A 11 -5.810 0.348 -0.060 1.00 0.00 O ATOM 152 CB LEU A 11 -8.268 -1.073 2.204 1.00 0.00 C ATOM 153 CG LEU A 11 -9.623 -0.403 2.415 1.00 0.00 C ATOM 154 CD1 LEU A 11 -9.416 0.985 3.015 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.342 -0.276 1.075 1.00 0.00 C ATOM 0 H LEU A 11 -8.777 1.367 2.064 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.330 -0.188 2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.340 -1.823 1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.962 -1.592 3.112 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.225 -1.007 3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.383 1.464 3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.902 0.895 3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.814 1.589 2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.310 0.202 1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.741 0.327 0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.490 -1.267 0.646 1.00 0.00 H new ATOM 167 N TRP A 12 -7.751 -0.730 -0.440 1.00 0.00 N ATOM 168 CA TRP A 12 -7.517 -0.884 -1.861 1.00 0.00 C ATOM 169 C TRP A 12 -6.107 -0.426 -2.207 1.00 0.00 C ATOM 170 O TRP A 12 -5.456 -1.010 -3.071 1.00 0.00 O ATOM 171 CB TRP A 12 -8.553 -0.077 -2.637 1.00 0.00 C ATOM 172 CG TRP A 12 -9.890 0.032 -1.977 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.601 1.171 -1.839 1.00 0.00 C ATOM 174 CD2 TRP A 12 -10.695 -1.018 -1.359 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.783 0.901 -1.181 1.00 0.00 N ATOM 176 CE2 TRP A 12 -11.892 -0.437 -0.861 1.00 0.00 C ATOM 177 CE3 TRP A 12 -10.535 -2.402 -1.167 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -12.877 -1.185 -0.210 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -11.517 -3.162 -0.514 1.00 0.00 C ATOM 180 CH2 TRP A 12 -12.686 -2.559 -0.036 1.00 0.00 C ATOM 0 H TRP A 12 -8.633 -1.124 -0.113 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.613 -1.934 -2.136 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.162 0.927 -2.800 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.685 -0.531 -3.619 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.292 2.144 -2.190 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.489 1.603 -0.959 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.641 -2.888 -1.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -13.775 -0.707 0.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -11.369 -4.223 -0.379 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -13.437 -3.152 0.465 1.00 0.00 H new ATOM 191 N LYS A 13 -5.636 0.623 -1.528 1.00 0.00 N ATOM 192 CA LYS A 13 -4.308 1.152 -1.767 1.00 0.00 C ATOM 193 C LYS A 13 -3.282 0.030 -1.694 1.00 0.00 C ATOM 194 O LYS A 13 -2.123 0.220 -2.056 1.00 0.00 O ATOM 195 CB LYS A 13 -4.000 2.234 -0.736 1.00 0.00 C ATOM 196 CG LYS A 13 -2.488 2.387 -0.596 1.00 0.00 C ATOM 197 CD LYS A 13 -2.170 3.730 0.055 1.00 0.00 C ATOM 198 CE LYS A 13 -1.081 4.438 -0.746 1.00 0.00 C ATOM 199 NZ LYS A 13 -0.174 5.184 0.141 1.00 0.00 N ATOM 0 HA LYS A 13 -4.263 1.593 -2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.445 3.181 -1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.440 1.971 0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.084 1.574 0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.013 2.324 -1.575 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.067 4.348 0.095 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.840 3.579 1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.513 3.706 -1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.537 5.121 -1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.557 5.656 -0.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.715 5.897 0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.278 4.526 0.808 1.00 0.00 H new ATOM 213 N LEU A 14 -3.712 -1.143 -1.223 1.00 0.00 N ATOM 214 CA LEU A 14 -2.832 -2.289 -1.104 1.00 0.00 C ATOM 215 C LEU A 14 -2.725 -2.999 -2.446 1.00 0.00 C ATOM 216 O LEU A 14 -1.689 -3.580 -2.763 1.00 0.00 O ATOM 217 CB LEU A 14 -3.369 -3.234 -0.033 1.00 0.00 C ATOM 218 CG LEU A 14 -4.879 -3.378 -0.194 1.00 0.00 C ATOM 219 CD1 LEU A 14 -5.582 -2.264 0.576 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.245 -3.284 -1.673 1.00 0.00 C ATOM 0 H LEU A 14 -4.670 -1.316 -0.919 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.836 -1.958 -0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.889 -4.209 -0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.133 -2.849 0.959 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.195 -4.345 0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.661 -2.367 0.461 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.322 -2.332 1.632 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.266 -1.297 0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.324 -3.387 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.929 -2.317 -2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.744 -4.080 -2.223 1.00 0.00 H new ATOM 232 N LEU A 15 -3.801 -2.952 -3.235 1.00 0.00 N ATOM 233 CA LEU A 15 -3.823 -3.590 -4.537 1.00 0.00 C ATOM 234 C LEU A 15 -3.278 -2.635 -5.589 1.00 0.00 C ATOM 235 O LEU A 15 -3.180 -2.990 -6.762 1.00 0.00 O ATOM 236 CB LEU A 15 -5.252 -4.007 -4.873 1.00 0.00 C ATOM 237 CG LEU A 15 -5.588 -5.304 -4.145 1.00 0.00 C ATOM 238 CD1 LEU A 15 -5.777 -6.425 -5.162 1.00 0.00 C ATOM 239 CD2 LEU A 15 -4.448 -5.665 -3.196 1.00 0.00 C ATOM 0 H LEU A 15 -4.668 -2.475 -2.986 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.193 -4.479 -4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.949 -3.222 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.359 -4.143 -5.949 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.508 -5.172 -3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.017 -7.352 -4.641 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.591 -6.168 -5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.858 -6.557 -5.733 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.688 -6.592 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.528 -5.796 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.313 -4.865 -2.468 1.00 0.00 H new ATOM 251 N LYS A 16 -2.923 -1.419 -5.168 1.00 0.00 N ATOM 252 CA LYS A 16 -2.391 -0.422 -6.075 1.00 0.00 C ATOM 253 C LYS A 16 -0.895 -0.258 -5.845 1.00 0.00 C ATOM 254 O LYS A 16 -0.096 -0.485 -6.751 1.00 0.00 O ATOM 255 CB LYS A 16 -3.119 0.902 -5.859 1.00 0.00 C ATOM 256 CG LYS A 16 -4.551 0.627 -5.410 1.00 0.00 C ATOM 257 CD LYS A 16 -5.079 -0.615 -6.124 1.00 0.00 C ATOM 258 CE LYS A 16 -6.459 -0.320 -6.704 1.00 0.00 C ATOM 259 NZ LYS A 16 -6.353 0.466 -7.943 1.00 0.00 N ATOM 0 H LYS A 16 -2.998 -1.109 -4.199 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.546 -0.744 -7.105 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.599 1.497 -5.108 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.121 1.483 -6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.583 0.480 -4.330 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.185 1.485 -5.634 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.394 -0.909 -6.919 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.137 -1.451 -5.427 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.980 -1.256 -6.906 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.056 0.226 -5.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.305 0.653 -8.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.876 1.368 -7.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.803 -0.067 -8.646 1.00 0.00 H new ATOM 273 N LYS A 17 -0.517 0.138 -4.627 1.00 0.00 N ATOM 274 CA LYS A 17 0.878 0.330 -4.286 1.00 0.00 C ATOM 275 C LYS A 17 1.539 -1.017 -4.032 1.00 0.00 C ATOM 276 O LYS A 17 2.753 -1.092 -3.853 1.00 0.00 O ATOM 277 CB LYS A 17 0.981 1.223 -3.053 1.00 0.00 C ATOM 278 CG LYS A 17 0.908 0.363 -1.795 1.00 0.00 C ATOM 279 CD LYS A 17 0.761 1.262 -0.571 1.00 0.00 C ATOM 280 CE LYS A 17 1.932 2.238 -0.512 1.00 0.00 C ATOM 281 NZ LYS A 17 2.620 2.161 0.786 1.00 0.00 N ATOM 0 H LYS A 17 -1.167 0.330 -3.864 1.00 0.00 H new ATOM 0 HA LYS A 17 1.394 0.814 -5.115 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.918 1.780 -3.072 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.174 1.956 -3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.063 -0.323 -1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.807 -0.246 -1.706 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.180 1.810 -0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.732 0.658 0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.636 2.015 -1.314 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.572 3.254 -0.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.807 3.122 1.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.020 1.654 1.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.520 1.653 0.672 1.00 0.00 H new ATOM 295 N TRP A 18 0.737 -2.085 -4.017 1.00 0.00 N ATOM 296 CA TRP A 18 1.252 -3.420 -3.787 1.00 0.00 C ATOM 297 C TRP A 18 2.702 -3.345 -3.331 1.00 0.00 C ATOM 298 O TRP A 18 3.083 -3.992 -2.358 1.00 0.00 O ATOM 299 CB TRP A 18 1.129 -4.239 -5.068 1.00 0.00 C ATOM 300 CG TRP A 18 -0.231 -4.804 -5.327 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.937 -5.565 -4.463 1.00 0.00 C ATOM 302 CD2 TRP A 18 -1.068 -4.670 -6.516 1.00 0.00 C ATOM 303 NE1 TRP A 18 -2.145 -5.909 -5.032 1.00 0.00 N ATOM 304 CE2 TRP A 18 -2.278 -5.383 -6.300 1.00 0.00 C ATOM 305 CE3 TRP A 18 -0.928 -4.019 -7.755 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -3.293 -5.447 -7.258 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -1.941 -4.077 -8.723 1.00 0.00 C ATOM 308 CH2 TRP A 18 -3.122 -4.789 -8.479 1.00 0.00 C ATOM 0 H TRP A 18 -0.272 -2.042 -4.163 1.00 0.00 H new ATOM 0 HA TRP A 18 0.672 -3.907 -3.003 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.412 -3.610 -5.912 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.845 -5.059 -5.027 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.606 -5.859 -3.478 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.853 -6.482 -4.572 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.025 -3.465 -7.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.199 -5.999 -7.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.809 -3.567 -9.666 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.897 -4.829 -9.231 1.00 0.00 H new ATOM 319 N LYS A 19 3.511 -2.552 -4.037 1.00 0.00 N ATOM 320 CA LYS A 19 4.912 -2.398 -3.701 1.00 0.00 C ATOM 321 C LYS A 19 5.051 -1.598 -2.414 1.00 0.00 C ATOM 322 O LYS A 19 6.161 -1.267 -2.003 1.00 0.00 O ATOM 323 CB LYS A 19 5.636 -1.702 -4.851 1.00 0.00 C ATOM 324 CG LYS A 19 6.083 -2.742 -5.874 1.00 0.00 C ATOM 325 CD LYS A 19 5.990 -2.149 -7.277 1.00 0.00 C ATOM 326 CE LYS A 19 5.462 -3.206 -8.243 1.00 0.00 C ATOM 327 NZ LYS A 19 4.836 -2.581 -9.418 1.00 0.00 N ATOM 0 H LYS A 19 3.210 -2.008 -4.846 1.00 0.00 H new ATOM 0 HA LYS A 19 5.362 -3.379 -3.545 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.977 -0.973 -5.322 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.499 -1.154 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.106 -3.055 -5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.457 -3.631 -5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.330 -1.282 -7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.971 -1.801 -7.602 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.279 -3.852 -8.563 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.736 -3.839 -7.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.485 -3.321 -10.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.042 -1.983 -9.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.538 -1.996 -9.915 1.00 0.00 H new ATOM 341 N MET A 20 3.920 -1.289 -1.776 1.00 0.00 N ATOM 342 CA MET A 20 3.924 -0.530 -0.542 1.00 0.00 C ATOM 343 C MET A 20 5.263 -0.693 0.163 1.00 0.00 C ATOM 344 O MET A 20 5.817 -1.789 0.204 1.00 0.00 O ATOM 345 CB MET A 20 2.783 -1.007 0.352 1.00 0.00 C ATOM 346 CG MET A 20 3.293 -2.098 1.289 1.00 0.00 C ATOM 347 SD MET A 20 2.020 -2.787 2.377 1.00 0.00 S ATOM 348 CE MET A 20 0.741 -1.524 2.162 1.00 0.00 C ATOM 0 H MET A 20 2.991 -1.558 -2.102 1.00 0.00 H new ATOM 0 HA MET A 20 3.779 0.527 -0.763 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.386 -0.172 0.930 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.965 -1.390 -0.258 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.722 -2.903 0.693 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.098 -1.691 1.901 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.086 -1.724 2.843 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.160 -0.541 2.379 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.378 -1.545 1.134 1.00 0.00 H new