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 96:sc= 1.52 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0.044) USER MOD Single : A 7 THR OG1 : rot 50:sc= 0.91 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 156:sc= 0.519 (180deg=-1.59!) 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 -162:sc= -2.32! (180deg=-2.91!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -8.341 6.087 -1.400 1.00 0.00 N ATOM 49 CA SER A 4 -8.625 5.172 -0.313 1.00 0.00 C ATOM 50 C SER A 4 -9.491 5.863 0.731 1.00 0.00 C ATOM 51 O SER A 4 -9.030 6.766 1.425 1.00 0.00 O ATOM 52 CB SER A 4 -7.314 4.693 0.303 1.00 0.00 C ATOM 53 OG SER A 4 -7.392 3.308 0.556 1.00 0.00 O ATOM 0 HA SER A 4 -9.170 4.308 -0.693 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.484 4.904 -0.372 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.117 5.232 1.229 1.00 0.00 H new ATOM 0 HG SER A 4 -6.996 2.816 -0.193 1.00 0.00 H new ATOM 59 N GLN A 5 -10.751 5.434 0.842 1.00 0.00 N ATOM 60 CA GLN A 5 -11.673 6.012 1.799 1.00 0.00 C ATOM 61 C GLN A 5 -12.884 5.104 1.962 1.00 0.00 C ATOM 62 O GLN A 5 -12.929 4.284 2.876 1.00 0.00 O ATOM 63 CB GLN A 5 -12.097 7.398 1.321 1.00 0.00 C ATOM 64 CG GLN A 5 -12.547 8.233 2.516 1.00 0.00 C ATOM 65 CD GLN A 5 -12.857 9.662 2.093 1.00 0.00 C ATOM 66 OE1 GLN A 5 -13.921 9.930 1.540 1.00 0.00 O ATOM 67 NE2 GLN A 5 -11.924 10.580 2.355 1.00 0.00 N ATOM 0 H GLN A 5 -11.149 4.685 0.275 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.184 6.109 2.768 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.267 7.889 0.813 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -12.908 7.313 0.598 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.431 7.783 2.967 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.767 8.236 3.277 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.056 10.308 2.816 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.079 11.554 2.094 1.00 0.00 H new ATOM 76 N GLU A 6 -13.868 5.252 1.072 1.00 0.00 N ATOM 77 CA GLU A 6 -15.070 4.444 1.124 1.00 0.00 C ATOM 78 C GLU A 6 -15.306 3.776 -0.224 1.00 0.00 C ATOM 79 O GLU A 6 -16.435 3.725 -0.705 1.00 0.00 O ATOM 80 CB GLU A 6 -16.257 5.325 1.505 1.00 0.00 C ATOM 81 CG GLU A 6 -16.498 6.358 0.408 1.00 0.00 C ATOM 82 CD GLU A 6 -17.344 7.512 0.925 1.00 0.00 C ATOM 83 OE1 GLU A 6 -16.747 8.421 1.541 1.00 0.00 O ATOM 84 OE2 GLU A 6 -18.571 7.464 0.695 1.00 0.00 O ATOM 0 H GLU A 6 -13.848 5.928 0.308 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.954 3.664 1.877 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -17.148 4.713 1.644 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -16.062 5.825 2.454 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.543 6.737 0.043 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.998 5.886 -0.438 1.00 0.00 H new ATOM 91 N THR A 7 -14.234 3.263 -0.832 1.00 0.00 N ATOM 92 CA THR A 7 -14.333 2.601 -2.118 1.00 0.00 C ATOM 93 C THR A 7 -13.009 1.936 -2.462 1.00 0.00 C ATOM 94 O THR A 7 -12.797 0.767 -2.146 1.00 0.00 O ATOM 95 CB THR A 7 -14.720 3.620 -3.185 1.00 0.00 C ATOM 96 OG1 THR A 7 -16.108 3.549 -3.422 1.00 0.00 O ATOM 97 CG2 THR A 7 -13.967 3.316 -4.477 1.00 0.00 C ATOM 0 H THR A 7 -13.290 3.298 -0.447 1.00 0.00 H new ATOM 0 HA THR A 7 -15.102 1.829 -2.075 1.00 0.00 H new ATOM 0 HB THR A 7 -14.461 4.621 -2.841 1.00 0.00 H new ATOM 0 HG1 THR A 7 -16.588 3.588 -2.568 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.244 4.044 -5.239 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.894 3.372 -4.294 1.00 0.00 H new ATOM 0 HG23 THR A 7 -14.225 2.315 -4.821 1.00 0.00 H new ATOM 105 N PHE A 8 -12.115 2.684 -3.113 1.00 0.00 N ATOM 106 CA PHE A 8 -10.818 2.164 -3.495 1.00 0.00 C ATOM 107 C PHE A 8 -10.148 1.512 -2.294 1.00 0.00 C ATOM 108 O PHE A 8 -9.226 0.715 -2.452 1.00 0.00 O ATOM 109 CB PHE A 8 -9.958 3.299 -4.045 1.00 0.00 C ATOM 110 CG PHE A 8 -10.437 4.671 -3.635 1.00 0.00 C ATOM 111 CD1 PHE A 8 -10.934 4.882 -2.343 1.00 0.00 C ATOM 112 CD2 PHE A 8 -10.386 5.732 -4.547 1.00 0.00 C ATOM 113 CE1 PHE A 8 -11.380 6.153 -1.963 1.00 0.00 C ATOM 114 CE2 PHE A 8 -10.832 7.003 -4.167 1.00 0.00 C ATOM 115 CZ PHE A 8 -11.329 7.214 -2.875 1.00 0.00 C ATOM 0 H PHE A 8 -12.275 3.654 -3.383 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.939 1.408 -4.271 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.931 3.164 -3.704 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -9.943 3.238 -5.133 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.973 4.064 -1.639 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.003 5.570 -5.544 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.763 6.315 -0.966 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -10.793 7.821 -4.871 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.673 8.195 -2.582 1.00 0.00 H new ATOM 125 N SER A 9 -10.614 1.853 -1.090 1.00 0.00 N ATOM 126 CA SER A 9 -10.060 1.299 0.128 1.00 0.00 C ATOM 127 C SER A 9 -10.590 -0.112 0.342 1.00 0.00 C ATOM 128 O SER A 9 -9.939 -0.931 0.988 1.00 0.00 O ATOM 129 CB SER A 9 -10.424 2.198 1.306 1.00 0.00 C ATOM 130 OG SER A 9 -9.655 1.833 2.431 1.00 0.00 O ATOM 0 H SER A 9 -11.377 2.514 -0.942 1.00 0.00 H new ATOM 0 HA SER A 9 -8.974 1.249 0.048 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.242 3.242 1.051 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.486 2.106 1.533 1.00 0.00 H new ATOM 0 HG SER A 9 -9.887 2.411 3.188 1.00 0.00 H new ATOM 136 N ASP A 10 -11.775 -0.395 -0.202 1.00 0.00 N ATOM 137 CA ASP A 10 -12.385 -1.702 -0.068 1.00 0.00 C ATOM 138 C ASP A 10 -11.503 -2.752 -0.728 1.00 0.00 C ATOM 139 O ASP A 10 -11.552 -3.925 -0.363 1.00 0.00 O ATOM 140 CB ASP A 10 -13.772 -1.683 -0.705 1.00 0.00 C ATOM 141 CG ASP A 10 -14.739 -2.566 0.070 1.00 0.00 C ATOM 142 OD1 ASP A 10 -15.256 -2.076 1.097 1.00 0.00 O ATOM 143 OD2 ASP A 10 -14.943 -3.715 -0.378 1.00 0.00 O ATOM 0 H ASP A 10 -12.327 0.273 -0.740 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.488 -1.953 0.988 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.150 -0.661 -0.733 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.707 -2.027 -1.737 1.00 0.00 H new ATOM 148 N LEU A 11 -10.694 -2.328 -1.702 1.00 0.00 N ATOM 149 CA LEU A 11 -9.806 -3.232 -2.406 1.00 0.00 C ATOM 150 C LEU A 11 -8.494 -3.363 -1.646 1.00 0.00 C ATOM 151 O LEU A 11 -8.426 -4.057 -0.634 1.00 0.00 O ATOM 152 CB LEU A 11 -9.562 -2.707 -3.818 1.00 0.00 C ATOM 153 CG LEU A 11 -10.032 -1.258 -3.910 1.00 0.00 C ATOM 154 CD1 LEU A 11 -11.245 -1.058 -3.006 1.00 0.00 C ATOM 155 CD2 LEU A 11 -8.907 -0.329 -3.465 1.00 0.00 C ATOM 0 H LEU A 11 -10.642 -1.359 -2.016 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.264 -4.219 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.502 -2.773 -4.064 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.096 -3.321 -4.543 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.305 -1.030 -4.940 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.581 -0.023 -3.071 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.049 -1.721 -3.324 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.973 -1.286 -1.976 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.242 0.706 -3.531 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.633 -0.557 -2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.041 -0.471 -4.111 1.00 0.00 H new ATOM 167 N TRP A 12 -7.448 -2.694 -2.136 1.00 0.00 N ATOM 168 CA TRP A 12 -6.147 -2.740 -1.498 1.00 0.00 C ATOM 169 C TRP A 12 -6.127 -3.836 -0.442 1.00 0.00 C ATOM 170 O TRP A 12 -5.112 -4.502 -0.254 1.00 0.00 O ATOM 171 CB TRP A 12 -5.839 -1.382 -0.875 1.00 0.00 C ATOM 172 CG TRP A 12 -6.415 -0.210 -1.603 1.00 0.00 C ATOM 173 CD1 TRP A 12 -7.058 0.828 -1.025 1.00 0.00 C ATOM 174 CD2 TRP A 12 -6.415 0.069 -3.036 1.00 0.00 C ATOM 175 NE1 TRP A 12 -7.454 1.724 -1.996 1.00 0.00 N ATOM 176 CE2 TRP A 12 -7.082 1.304 -3.257 1.00 0.00 C ATOM 177 CE3 TRP A 12 -5.920 -0.596 -4.172 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -7.250 1.850 -4.532 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -6.082 -0.056 -5.456 1.00 0.00 C ATOM 180 CH2 TRP A 12 -6.745 1.163 -5.640 1.00 0.00 C ATOM 0 H TRP A 12 -7.485 -2.115 -2.975 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.382 -2.966 -2.240 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.213 -1.375 0.149 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.757 -1.261 -0.820 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.235 0.939 0.035 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.959 2.590 -1.806 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.406 -1.539 -4.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.764 2.791 -4.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.691 -0.586 -6.312 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.866 1.571 -6.633 1.00 0.00 H new ATOM 191 N LYS A 13 -7.255 -4.021 0.249 1.00 0.00 N ATOM 192 CA LYS A 13 -7.360 -5.033 1.281 1.00 0.00 C ATOM 193 C LYS A 13 -6.983 -6.394 0.713 1.00 0.00 C ATOM 194 O LYS A 13 -7.079 -7.406 1.403 1.00 0.00 O ATOM 195 CB LYS A 13 -8.784 -5.052 1.830 1.00 0.00 C ATOM 196 CG LYS A 13 -8.999 -6.329 2.638 1.00 0.00 C ATOM 197 CD LYS A 13 -10.294 -6.213 3.438 1.00 0.00 C ATOM 198 CE LYS A 13 -10.262 -7.198 4.603 1.00 0.00 C ATOM 199 NZ LYS A 13 -10.142 -6.492 5.888 1.00 0.00 N ATOM 0 HA LYS A 13 -6.673 -4.800 2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.955 -4.178 2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.502 -5.001 1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.047 -7.190 1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.157 -6.493 3.311 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.414 -5.196 3.811 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.150 -6.420 2.796 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.170 -7.801 4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.423 -7.884 4.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.122 -7.184 6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.263 -5.936 5.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.955 -5.856 6.012 1.00 0.00 H new ATOM 213 N LEU A 14 -6.552 -6.415 -0.551 1.00 0.00 N ATOM 214 CA LEU A 14 -6.164 -7.649 -1.206 1.00 0.00 C ATOM 215 C LEU A 14 -4.646 -7.739 -1.277 1.00 0.00 C ATOM 216 O LEU A 14 -4.086 -8.834 -1.268 1.00 0.00 O ATOM 217 CB LEU A 14 -6.774 -7.696 -2.603 1.00 0.00 C ATOM 218 CG LEU A 14 -6.644 -6.326 -3.262 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.801 -5.436 -2.817 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.322 -5.686 -2.848 1.00 0.00 C ATOM 0 H LEU A 14 -6.466 -5.584 -1.136 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.533 -8.501 -0.634 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.270 -8.451 -3.206 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.823 -7.985 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.669 -6.440 -4.346 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.709 -4.457 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.746 -5.893 -3.112 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.776 -5.322 -1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.229 -4.707 -3.318 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.297 -5.572 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.495 -6.321 -3.165 1.00 0.00 H new ATOM 232 N LEU A 15 -3.980 -6.584 -1.347 1.00 0.00 N ATOM 233 CA LEU A 15 -2.533 -6.539 -1.419 1.00 0.00 C ATOM 234 C LEU A 15 -1.959 -6.193 -0.052 1.00 0.00 C ATOM 235 O LEU A 15 -0.749 -6.265 0.151 1.00 0.00 O ATOM 236 CB LEU A 15 -2.108 -5.507 -2.460 1.00 0.00 C ATOM 237 CG LEU A 15 -2.525 -5.985 -3.848 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.359 -5.810 -4.818 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.915 -7.459 -3.783 1.00 0.00 C ATOM 0 H LEU A 15 -4.430 -5.668 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.149 -7.515 -1.716 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.568 -4.543 -2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.029 -5.360 -2.423 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.377 -5.399 -4.193 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.656 -6.151 -5.810 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.080 -4.757 -4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.507 -6.396 -4.473 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.213 -7.801 -4.774 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.064 -8.046 -3.438 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.747 -7.585 -3.091 1.00 0.00 H new ATOM 251 N LYS A 16 -2.831 -5.817 0.886 1.00 0.00 N ATOM 252 CA LYS A 16 -2.406 -5.463 2.225 1.00 0.00 C ATOM 253 C LYS A 16 -1.117 -6.195 2.570 1.00 0.00 C ATOM 254 O LYS A 16 -0.038 -5.608 2.538 1.00 0.00 O ATOM 255 CB LYS A 16 -3.510 -5.815 3.218 1.00 0.00 C ATOM 256 CG LYS A 16 -4.707 -6.388 2.465 1.00 0.00 C ATOM 257 CD LYS A 16 -4.320 -7.721 1.831 1.00 0.00 C ATOM 258 CE LYS A 16 -4.720 -8.862 2.762 1.00 0.00 C ATOM 259 NZ LYS A 16 -5.994 -8.571 3.436 1.00 0.00 N ATOM 0 H LYS A 16 -3.837 -5.752 0.733 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.216 -4.391 2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.143 -6.540 3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.809 -4.928 3.776 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.546 -6.528 3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.035 -5.689 1.696 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.814 -7.834 0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.246 -7.749 1.644 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.809 -9.787 2.192 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.939 -9.020 3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.446 -9.462 3.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.816 -7.986 4.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.622 -8.059 2.784 1.00 0.00 H new ATOM 273 N LYS A 17 -1.231 -7.484 2.901 1.00 0.00 N ATOM 274 CA LYS A 17 -0.077 -8.288 3.249 1.00 0.00 C ATOM 275 C LYS A 17 1.072 -7.983 2.299 1.00 0.00 C ATOM 276 O LYS A 17 2.236 -8.045 2.688 1.00 0.00 O ATOM 277 CB LYS A 17 -0.451 -9.766 3.189 1.00 0.00 C ATOM 278 CG LYS A 17 0.815 -10.604 3.039 1.00 0.00 C ATOM 279 CD LYS A 17 1.196 -11.198 4.393 1.00 0.00 C ATOM 280 CE LYS A 17 2.445 -10.497 4.922 1.00 0.00 C ATOM 281 NZ LYS A 17 3.210 -11.385 5.811 1.00 0.00 N ATOM 0 H LYS A 17 -2.118 -7.986 2.933 1.00 0.00 H new ATOM 0 HA LYS A 17 0.244 -8.049 4.263 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.986 -10.054 4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.123 -9.949 2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.653 -11.401 2.313 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.629 -9.987 2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.373 -11.080 5.098 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.380 -12.268 4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.072 -10.184 4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.159 -9.594 5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.054 -10.886 6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.616 -11.663 6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.501 -12.234 5.286 1.00 0.00 H new ATOM 295 N TRP A 18 0.743 -7.653 1.047 1.00 0.00 N ATOM 296 CA TRP A 18 1.750 -7.341 0.053 1.00 0.00 C ATOM 297 C TRP A 18 1.759 -5.844 -0.223 1.00 0.00 C ATOM 298 O TRP A 18 2.677 -5.333 -0.859 1.00 0.00 O ATOM 299 CB TRP A 18 1.462 -8.124 -1.224 1.00 0.00 C ATOM 300 CG TRP A 18 0.053 -8.602 -1.366 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.844 -8.134 -2.261 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.646 -9.635 -0.605 1.00 0.00 C ATOM 303 NE1 TRP A 18 -2.041 -8.801 -2.107 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.974 -9.739 -1.098 1.00 0.00 C ATOM 305 CE3 TRP A 18 -0.292 -10.493 0.451 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -2.901 -10.644 -0.573 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -1.214 -11.405 0.985 1.00 0.00 C ATOM 308 CH2 TRP A 18 -2.517 -11.483 0.476 1.00 0.00 C ATOM 0 H TRP A 18 -0.217 -7.597 0.706 1.00 0.00 H new ATOM 0 HA TRP A 18 2.734 -7.626 0.426 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.705 -7.495 -2.081 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.128 -8.986 -1.262 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.653 -7.357 -2.986 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.873 -8.623 -2.670 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.707 -10.449 0.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.903 -10.694 -0.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.917 -12.053 1.796 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.221 -12.188 0.892 1.00 0.00 H new ATOM 319 N LYS A 19 0.731 -5.141 0.259 1.00 0.00 N ATOM 320 CA LYS A 19 0.627 -3.709 0.062 1.00 0.00 C ATOM 321 C LYS A 19 1.057 -2.979 1.327 1.00 0.00 C ATOM 322 O LYS A 19 1.043 -1.751 1.374 1.00 0.00 O ATOM 323 CB LYS A 19 -0.810 -3.350 -0.306 1.00 0.00 C ATOM 324 CG LYS A 19 -0.960 -1.832 -0.345 1.00 0.00 C ATOM 325 CD LYS A 19 -1.535 -1.343 0.981 1.00 0.00 C ATOM 326 CE LYS A 19 -1.352 0.168 1.089 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.585 0.877 0.712 1.00 0.00 N ATOM 0 H LYS A 19 -0.039 -5.550 0.789 1.00 0.00 H new ATOM 0 HA LYS A 19 1.285 -3.403 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.066 -3.777 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.501 -3.776 0.422 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.008 -1.365 -0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.615 -1.542 -1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.593 -1.597 1.047 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.035 -1.841 1.812 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.074 0.432 2.109 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.534 0.486 0.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.434 1.903 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.835 0.641 -0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.358 0.589 1.345 1.00 0.00 H new ATOM 341 N MET A 20 1.440 -3.739 2.356 1.00 0.00 N ATOM 342 CA MET A 20 1.868 -3.161 3.614 1.00 0.00 C ATOM 343 C MET A 20 3.290 -2.632 3.483 1.00 0.00 C ATOM 344 O MET A 20 4.012 -3.007 2.562 1.00 0.00 O ATOM 345 CB MET A 20 1.784 -4.216 4.713 1.00 0.00 C ATOM 346 CG MET A 20 0.587 -3.919 5.612 1.00 0.00 C ATOM 347 SD MET A 20 -0.991 -3.831 4.730 1.00 0.00 S ATOM 348 CE MET A 20 -1.172 -2.032 4.641 1.00 0.00 C ATOM 0 H MET A 20 1.459 -4.759 2.334 1.00 0.00 H new ATOM 0 HA MET A 20 1.215 -2.329 3.876 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.685 -5.208 4.273 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.702 -4.219 5.301 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.521 -4.691 6.378 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.757 -2.973 6.126 1.00 0.00 H new ATOM 0 HE1 MET A 20 -2.211 -1.781 4.426 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.882 -1.590 5.594 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.533 -1.641 3.850 1.00 0.00 H new