USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 Set 1.1: A 16 GLN : amide:sc= -4.87! C(o=-6.1!,f=-6.6!) USER MOD Set 1.2: A 17 MET CE :methyl -100:sc= -1.04 (180deg=-3.37!) USER MOD Set 1.3: A 20 LYS NZ :NH3+ -101:sc= -0.215 (180deg=-1.75!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.349 USER MOD Single : A 9 SER OG : rot 180:sc= 0.021 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 7.004 -0.868 -1.217 1.00 0.00 N ATOM 32 CA ASP A 3 7.423 -1.912 -2.198 1.00 0.00 C ATOM 33 C ASP A 3 8.952 -1.899 -2.348 1.00 0.00 C ATOM 34 O ASP A 3 9.474 -1.398 -3.325 1.00 0.00 O ATOM 35 CB ASP A 3 6.789 -1.603 -3.555 1.00 0.00 C ATOM 36 CG ASP A 3 6.775 -2.869 -4.413 1.00 0.00 C ATOM 37 OD1 ASP A 3 6.018 -3.770 -4.093 1.00 0.00 O ATOM 38 OD2 ASP A 3 7.522 -2.915 -5.377 1.00 0.00 O ATOM 0 HA ASP A 3 7.100 -2.892 -1.845 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.773 -1.233 -3.418 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.349 -0.816 -4.059 1.00 0.00 H new ATOM 43 N GLY A 4 9.685 -2.430 -1.398 1.00 0.00 N ATOM 44 CA GLY A 4 11.173 -2.414 -1.526 1.00 0.00 C ATOM 45 C GLY A 4 11.657 -0.974 -1.374 1.00 0.00 C ATOM 46 O GLY A 4 11.578 -0.400 -0.307 1.00 0.00 O ATOM 0 H GLY A 4 9.322 -2.868 -0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.626 -3.048 -0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.474 -2.815 -2.494 1.00 0.00 H new ATOM 50 N ILE A 5 12.144 -0.385 -2.437 1.00 0.00 N ATOM 51 CA ILE A 5 12.626 1.029 -2.368 1.00 0.00 C ATOM 52 C ILE A 5 11.704 1.848 -1.458 1.00 0.00 C ATOM 53 O ILE A 5 12.120 2.810 -0.847 1.00 0.00 O ATOM 54 CB ILE A 5 12.643 1.625 -3.780 1.00 0.00 C ATOM 55 CG1 ILE A 5 12.658 3.156 -3.707 1.00 0.00 C ATOM 56 CG2 ILE A 5 11.400 1.163 -4.537 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.537 3.736 -5.118 1.00 0.00 C ATOM 0 H ILE A 5 12.229 -0.824 -3.354 1.00 0.00 H new ATOM 0 HA ILE A 5 13.635 1.054 -1.955 1.00 0.00 H new ATOM 0 HB ILE A 5 13.539 1.287 -4.300 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.835 3.509 -3.086 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.581 3.499 -3.239 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.408 1.585 -5.542 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.396 0.075 -4.600 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.507 1.499 -4.010 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.548 4.825 -5.066 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.375 3.393 -5.725 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.602 3.403 -5.569 1.00 0.00 H new ATOM 69 N PHE A 6 10.458 1.475 -1.358 1.00 0.00 N ATOM 70 CA PHE A 6 9.530 2.234 -0.478 1.00 0.00 C ATOM 71 C PHE A 6 9.203 1.400 0.763 1.00 0.00 C ATOM 72 O PHE A 6 8.135 0.831 0.872 1.00 0.00 O ATOM 73 CB PHE A 6 8.243 2.536 -1.239 1.00 0.00 C ATOM 74 CG PHE A 6 8.267 3.971 -1.694 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.063 5.000 -0.768 1.00 0.00 C ATOM 76 CD2 PHE A 6 8.492 4.271 -3.040 1.00 0.00 C ATOM 77 CE1 PHE A 6 8.083 6.334 -1.191 1.00 0.00 C ATOM 78 CE2 PHE A 6 8.513 5.604 -3.465 1.00 0.00 C ATOM 79 CZ PHE A 6 8.308 6.636 -2.541 1.00 0.00 C ATOM 0 H PHE A 6 10.045 0.680 -1.846 1.00 0.00 H new ATOM 0 HA PHE A 6 10.002 3.168 -0.173 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.148 1.871 -2.097 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.378 2.358 -0.601 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.890 4.765 0.272 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.650 3.474 -3.752 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.925 7.130 -0.478 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.687 5.837 -4.505 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.323 7.665 -2.869 1.00 0.00 H new ATOM 89 N THR A 7 10.107 1.323 1.704 1.00 0.00 N ATOM 90 CA THR A 7 9.832 0.528 2.931 1.00 0.00 C ATOM 91 C THR A 7 11.033 0.612 3.873 1.00 0.00 C ATOM 92 O THR A 7 11.668 1.642 3.988 1.00 0.00 O ATOM 93 CB THR A 7 9.565 -0.932 2.554 1.00 0.00 C ATOM 94 OG1 THR A 7 9.205 -1.661 3.719 1.00 0.00 O ATOM 95 CG2 THR A 7 10.819 -1.546 1.934 1.00 0.00 C ATOM 0 H THR A 7 11.021 1.776 1.674 1.00 0.00 H new ATOM 0 HA THR A 7 8.952 0.930 3.433 1.00 0.00 H new ATOM 0 HB THR A 7 8.751 -0.974 1.830 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.032 -2.595 3.480 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.622 -2.585 1.668 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.093 -0.988 1.039 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.638 -1.504 2.652 1.00 0.00 H new ATOM 103 N ASP A 8 11.349 -0.453 4.558 1.00 0.00 N ATOM 104 CA ASP A 8 12.504 -0.406 5.494 1.00 0.00 C ATOM 105 C ASP A 8 13.745 -0.997 4.825 1.00 0.00 C ATOM 106 O ASP A 8 14.754 -0.333 4.692 1.00 0.00 O ATOM 107 CB ASP A 8 12.171 -1.205 6.753 1.00 0.00 C ATOM 108 CG ASP A 8 13.436 -1.386 7.593 1.00 0.00 C ATOM 109 OD1 ASP A 8 14.239 -0.469 7.625 1.00 0.00 O ATOM 110 OD2 ASP A 8 13.579 -2.440 8.192 1.00 0.00 O ATOM 0 H ASP A 8 10.860 -1.347 4.510 1.00 0.00 H new ATOM 0 HA ASP A 8 12.705 0.631 5.762 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.407 -0.687 7.334 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.760 -2.177 6.481 1.00 0.00 H new ATOM 115 N SER A 9 13.683 -2.240 4.416 1.00 0.00 N ATOM 116 CA SER A 9 14.868 -2.876 3.762 1.00 0.00 C ATOM 117 C SER A 9 15.588 -1.851 2.876 1.00 0.00 C ATOM 118 O SER A 9 16.725 -1.498 3.111 1.00 0.00 O ATOM 119 CB SER A 9 14.417 -4.043 2.893 1.00 0.00 C ATOM 120 OG SER A 9 13.061 -3.852 2.510 1.00 0.00 O ATOM 0 H SER A 9 12.864 -2.841 4.507 1.00 0.00 H new ATOM 0 HA SER A 9 15.544 -3.234 4.538 1.00 0.00 H new ATOM 0 HB2 SER A 9 15.049 -4.117 2.008 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.523 -4.980 3.440 1.00 0.00 H new ATOM 0 HG SER A 9 12.771 -4.602 1.949 1.00 0.00 H new ATOM 126 N TYR A 10 14.931 -1.368 1.858 1.00 0.00 N ATOM 127 CA TYR A 10 15.574 -0.368 0.965 1.00 0.00 C ATOM 128 C TYR A 10 16.261 0.707 1.814 1.00 0.00 C ATOM 129 O TYR A 10 17.417 1.010 1.636 1.00 0.00 O ATOM 130 CB TYR A 10 14.495 0.249 0.054 1.00 0.00 C ATOM 131 CG TYR A 10 14.310 1.731 0.328 1.00 0.00 C ATOM 132 CD1 TYR A 10 15.076 2.675 -0.367 1.00 0.00 C ATOM 133 CD2 TYR A 10 13.373 2.155 1.279 1.00 0.00 C ATOM 134 CE1 TYR A 10 14.905 4.041 -0.111 1.00 0.00 C ATOM 135 CE2 TYR A 10 13.203 3.520 1.535 1.00 0.00 C ATOM 136 CZ TYR A 10 13.968 4.463 0.840 1.00 0.00 C ATOM 137 OH TYR A 10 13.800 5.809 1.092 1.00 0.00 O ATOM 0 H TYR A 10 13.976 -1.624 1.607 1.00 0.00 H new ATOM 0 HA TYR A 10 16.331 -0.843 0.341 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.773 0.104 -0.990 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.549 -0.270 0.207 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.799 2.349 -1.101 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.781 1.428 1.815 1.00 0.00 H new ATOM 0 HE1 TYR A 10 15.496 4.769 -0.647 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.481 3.846 2.269 1.00 0.00 H new ATOM 0 HH TYR A 10 13.111 5.930 1.778 1.00 0.00 H new ATOM 147 N SER A 11 15.554 1.289 2.732 1.00 0.00 N ATOM 148 CA SER A 11 16.172 2.342 3.576 1.00 0.00 C ATOM 149 C SER A 11 17.498 1.819 4.134 1.00 0.00 C ATOM 150 O SER A 11 18.485 2.526 4.185 1.00 0.00 O ATOM 151 CB SER A 11 15.212 2.688 4.712 1.00 0.00 C ATOM 152 OG SER A 11 15.802 3.676 5.546 1.00 0.00 O ATOM 0 H SER A 11 14.576 1.083 2.936 1.00 0.00 H new ATOM 0 HA SER A 11 16.367 3.239 2.989 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.269 3.055 4.307 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.983 1.795 5.294 1.00 0.00 H new ATOM 0 HG SER A 11 15.186 3.900 6.274 1.00 0.00 H new ATOM 158 N ARG A 12 17.529 0.580 4.542 1.00 0.00 N ATOM 159 CA ARG A 12 18.793 0.001 5.084 1.00 0.00 C ATOM 160 C ARG A 12 19.659 -0.516 3.928 1.00 0.00 C ATOM 161 O ARG A 12 20.865 -0.616 4.039 1.00 0.00 O ATOM 162 CB ARG A 12 18.460 -1.151 6.046 1.00 0.00 C ATOM 163 CG ARG A 12 18.078 -2.414 5.269 1.00 0.00 C ATOM 164 CD ARG A 12 18.246 -3.636 6.175 1.00 0.00 C ATOM 165 NE ARG A 12 17.573 -3.382 7.480 1.00 0.00 N ATOM 166 CZ ARG A 12 18.239 -2.842 8.463 1.00 0.00 C ATOM 167 NH1 ARG A 12 19.313 -3.425 8.922 1.00 0.00 N ATOM 168 NH2 ARG A 12 17.831 -1.719 8.988 1.00 0.00 N ATOM 0 H ARG A 12 16.733 -0.058 4.524 1.00 0.00 H new ATOM 0 HA ARG A 12 19.343 0.771 5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.319 -1.357 6.685 1.00 0.00 H new ATOM 0 HB3 ARG A 12 17.639 -0.859 6.700 1.00 0.00 H new ATOM 0 HG2 ARG A 12 17.047 -2.343 4.922 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.706 -2.514 4.384 1.00 0.00 H new ATOM 0 HD2 ARG A 12 17.818 -4.518 5.698 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.305 -3.842 6.333 1.00 0.00 H new ATOM 0 HE ARG A 12 16.592 -3.630 7.605 1.00 0.00 H new ATOM 0 HH11 ARG A 12 19.632 -4.303 8.512 1.00 0.00 H new ATOM 0 HH12 ARG A 12 19.834 -3.003 9.691 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.991 -1.264 8.630 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.352 -1.297 9.757 1.00 0.00 H new ATOM 182 N TYR A 13 19.049 -0.848 2.821 1.00 0.00 N ATOM 183 CA TYR A 13 19.825 -1.362 1.656 1.00 0.00 C ATOM 184 C TYR A 13 20.375 -0.171 0.861 1.00 0.00 C ATOM 185 O TYR A 13 21.454 -0.221 0.305 1.00 0.00 O ATOM 186 CB TYR A 13 18.892 -2.246 0.795 1.00 0.00 C ATOM 187 CG TYR A 13 18.826 -1.768 -0.643 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.239 -0.533 -0.951 1.00 0.00 C ATOM 189 CD2 TYR A 13 19.350 -2.565 -1.666 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.179 -0.098 -2.279 1.00 0.00 C ATOM 191 CE2 TYR A 13 19.290 -2.130 -2.995 1.00 0.00 C ATOM 192 CZ TYR A 13 18.704 -0.896 -3.302 1.00 0.00 C ATOM 193 OH TYR A 13 18.645 -0.467 -4.612 1.00 0.00 O ATOM 0 H TYR A 13 18.042 -0.785 2.674 1.00 0.00 H new ATOM 0 HA TYR A 13 20.670 -1.969 1.980 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.245 -3.277 0.819 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.890 -2.242 1.225 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.833 0.083 -0.162 1.00 0.00 H new ATOM 0 HD2 TYR A 13 19.802 -3.517 -1.430 1.00 0.00 H new ATOM 0 HE1 TYR A 13 17.727 0.854 -2.515 1.00 0.00 H new ATOM 0 HE2 TYR A 13 19.696 -2.746 -3.784 1.00 0.00 H new ATOM 0 HH TYR A 13 19.055 -1.139 -5.195 1.00 0.00 H new ATOM 203 N ARG A 14 19.634 0.899 0.813 1.00 0.00 N ATOM 204 CA ARG A 14 20.098 2.103 0.066 1.00 0.00 C ATOM 205 C ARG A 14 21.507 2.469 0.533 1.00 0.00 C ATOM 206 O ARG A 14 22.476 2.276 -0.174 1.00 0.00 O ATOM 207 CB ARG A 14 19.148 3.281 0.330 1.00 0.00 C ATOM 208 CG ARG A 14 19.478 4.420 -0.629 1.00 0.00 C ATOM 209 CD ARG A 14 19.008 5.747 -0.030 1.00 0.00 C ATOM 210 NE ARG A 14 19.941 6.835 -0.437 1.00 0.00 N ATOM 211 CZ ARG A 14 20.848 7.263 0.399 1.00 0.00 C ATOM 212 NH1 ARG A 14 20.526 7.514 1.638 1.00 0.00 N ATOM 213 NH2 ARG A 14 22.076 7.440 -0.005 1.00 0.00 N ATOM 0 H ARG A 14 18.722 0.993 1.261 1.00 0.00 H new ATOM 0 HA ARG A 14 20.107 1.886 -1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.113 2.966 0.196 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.247 3.619 1.362 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.552 4.453 -0.815 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.993 4.251 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.998 5.974 -0.370 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.970 5.674 1.057 1.00 0.00 H new ATOM 0 HE ARG A 14 19.871 7.245 -1.368 1.00 0.00 H new ATOM 0 HH11 ARG A 14 19.566 7.376 1.953 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.234 7.848 2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.327 7.244 -0.974 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.785 7.774 0.648 1.00 0.00 H new ATOM 227 N LYS A 15 21.630 2.993 1.721 1.00 0.00 N ATOM 228 CA LYS A 15 22.978 3.366 2.234 1.00 0.00 C ATOM 229 C LYS A 15 23.959 2.223 1.961 1.00 0.00 C ATOM 230 O LYS A 15 25.024 2.425 1.412 1.00 0.00 O ATOM 231 CB LYS A 15 22.899 3.622 3.741 1.00 0.00 C ATOM 232 CG LYS A 15 22.225 4.971 3.996 1.00 0.00 C ATOM 233 CD LYS A 15 20.724 4.761 4.209 1.00 0.00 C ATOM 234 CE LYS A 15 20.211 5.759 5.249 1.00 0.00 C ATOM 235 NZ LYS A 15 20.494 5.240 6.617 1.00 0.00 N ATOM 0 H LYS A 15 20.856 3.179 2.358 1.00 0.00 H new ATOM 0 HA LYS A 15 23.322 4.270 1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 15 22.336 2.825 4.227 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.899 3.616 4.174 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.664 5.449 4.872 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.393 5.639 3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.190 4.894 3.268 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.533 3.741 4.543 1.00 0.00 H new ATOM 0 HE2 LYS A 15 20.693 6.727 5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 15 19.140 5.915 5.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 20.146 5.918 7.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 20.015 4.326 6.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.519 5.113 6.735 1.00 0.00 H new ATOM 249 N GLN A 16 23.607 1.023 2.340 1.00 0.00 N ATOM 250 CA GLN A 16 24.521 -0.134 2.099 1.00 0.00 C ATOM 251 C GLN A 16 25.101 -0.036 0.687 1.00 0.00 C ATOM 252 O GLN A 16 26.243 -0.376 0.449 1.00 0.00 O ATOM 253 CB GLN A 16 23.748 -1.450 2.237 1.00 0.00 C ATOM 254 CG GLN A 16 23.485 -1.745 3.716 1.00 0.00 C ATOM 255 CD GLN A 16 22.337 -2.747 3.840 1.00 0.00 C ATOM 256 OE1 GLN A 16 21.620 -2.749 4.821 1.00 0.00 O ATOM 257 NE2 GLN A 16 22.131 -3.607 2.881 1.00 0.00 N ATOM 0 H GLN A 16 22.729 0.793 2.805 1.00 0.00 H new ATOM 0 HA GLN A 16 25.326 -0.112 2.833 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.804 -1.386 1.696 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.317 -2.265 1.790 1.00 0.00 H new ATOM 0 HG2 GLN A 16 24.384 -2.147 4.183 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.236 -0.824 4.243 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.732 -3.606 2.057 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.368 -4.280 2.955 1.00 0.00 H new ATOM 266 N MET A 17 24.319 0.425 -0.252 1.00 0.00 N ATOM 267 CA MET A 17 24.818 0.545 -1.652 1.00 0.00 C ATOM 268 C MET A 17 26.240 1.107 -1.647 1.00 0.00 C ATOM 269 O MET A 17 27.195 0.403 -1.909 1.00 0.00 O ATOM 270 CB MET A 17 23.902 1.483 -2.440 1.00 0.00 C ATOM 271 CG MET A 17 22.520 0.843 -2.588 1.00 0.00 C ATOM 272 SD MET A 17 22.487 -0.181 -4.080 1.00 0.00 S ATOM 273 CE MET A 17 22.933 -1.747 -3.291 1.00 0.00 C ATOM 0 H MET A 17 23.354 0.724 -0.109 1.00 0.00 H new ATOM 0 HA MET A 17 24.822 -0.440 -2.119 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.818 2.441 -1.927 1.00 0.00 H new ATOM 0 HB3 MET A 17 24.328 1.684 -3.423 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.293 0.236 -1.712 1.00 0.00 H new ATOM 0 HG3 MET A 17 21.754 1.616 -2.647 1.00 0.00 H new ATOM 0 HE1 MET A 17 23.993 -1.945 -3.449 1.00 0.00 H new ATOM 0 HE2 MET A 17 22.730 -1.686 -2.222 1.00 0.00 H new ATOM 0 HE3 MET A 17 22.344 -2.554 -3.727 1.00 0.00 H new ATOM 283 N ALA A 18 26.388 2.369 -1.354 1.00 0.00 N ATOM 284 CA ALA A 18 27.750 2.975 -1.335 1.00 0.00 C ATOM 285 C ALA A 18 28.723 2.022 -0.645 1.00 0.00 C ATOM 286 O ALA A 18 29.706 1.602 -1.222 1.00 0.00 O ATOM 287 CB ALA A 18 27.708 4.301 -0.576 1.00 0.00 C ATOM 0 H ALA A 18 25.625 3.007 -1.127 1.00 0.00 H new ATOM 0 HA ALA A 18 28.082 3.153 -2.358 1.00 0.00 H new ATOM 0 HB1 ALA A 18 28.704 4.744 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 18 27.015 4.982 -1.071 1.00 0.00 H new ATOM 0 HB3 ALA A 18 27.375 4.124 0.447 1.00 0.00 H new ATOM 293 N VAL A 19 28.453 1.684 0.584 1.00 0.00 N ATOM 294 CA VAL A 19 29.358 0.752 1.328 1.00 0.00 C ATOM 295 C VAL A 19 29.850 -0.352 0.379 1.00 0.00 C ATOM 296 O VAL A 19 31.037 -0.563 0.225 1.00 0.00 O ATOM 297 CB VAL A 19 28.593 0.132 2.512 1.00 0.00 C ATOM 298 CG1 VAL A 19 29.220 -1.209 2.907 1.00 0.00 C ATOM 299 CG2 VAL A 19 28.656 1.082 3.712 1.00 0.00 C ATOM 0 H VAL A 19 27.643 2.012 1.111 1.00 0.00 H new ATOM 0 HA VAL A 19 30.219 1.301 1.709 1.00 0.00 H new ATOM 0 HB VAL A 19 27.557 -0.029 2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.669 -1.636 3.745 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.179 -1.893 2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 19 30.259 -1.053 3.198 1.00 0.00 H new ATOM 0 HG21 VAL A 19 28.115 0.645 4.551 1.00 0.00 H new ATOM 0 HG22 VAL A 19 29.696 1.242 3.995 1.00 0.00 H new ATOM 0 HG23 VAL A 19 28.202 2.036 3.445 1.00 0.00 H new ATOM 309 N LYS A 20 28.952 -1.057 -0.259 1.00 0.00 N ATOM 310 CA LYS A 20 29.380 -2.138 -1.191 1.00 0.00 C ATOM 311 C LYS A 20 29.696 -1.534 -2.562 1.00 0.00 C ATOM 312 O LYS A 20 30.066 -0.382 -2.673 1.00 0.00 O ATOM 313 CB LYS A 20 28.254 -3.164 -1.333 1.00 0.00 C ATOM 314 CG LYS A 20 27.667 -3.474 0.045 1.00 0.00 C ATOM 315 CD LYS A 20 26.295 -4.129 -0.119 1.00 0.00 C ATOM 316 CE LYS A 20 25.364 -3.184 -0.882 1.00 0.00 C ATOM 317 NZ LYS A 20 23.953 -3.448 -0.482 1.00 0.00 N ATOM 0 H LYS A 20 27.943 -0.930 -0.174 1.00 0.00 H new ATOM 0 HA LYS A 20 30.270 -2.628 -0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.477 -2.777 -1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.635 -4.077 -1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.335 -4.137 0.595 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.577 -2.557 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.393 -5.072 -0.657 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.872 -4.362 0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.626 -2.148 -0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.482 -3.328 -1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.487 -4.024 -1.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.939 -3.959 0.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.447 -2.545 -0.378 1.00 0.00 H new