USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=6 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 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 17 MET CE :methyl 173:sc= 0 (180deg=-0.0109) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.332 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0206 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.517 X(o=-0.52,f=-0.68) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP A 3 7.834 3.713 -3.318 1.00 0.00 N ATOM 32 CA ASP A 3 8.393 4.028 -4.665 1.00 0.00 C ATOM 33 C ASP A 3 9.902 3.762 -4.664 1.00 0.00 C ATOM 34 O ASP A 3 10.696 4.677 -4.749 1.00 0.00 O ATOM 35 CB ASP A 3 8.150 5.503 -4.978 1.00 0.00 C ATOM 36 CG ASP A 3 8.441 5.768 -6.457 1.00 0.00 C ATOM 37 OD1 ASP A 3 7.678 5.297 -7.284 1.00 0.00 O ATOM 38 OD2 ASP A 3 9.422 6.437 -6.737 1.00 0.00 O ATOM 0 HA ASP A 3 7.908 3.404 -5.416 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.119 5.769 -4.746 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.789 6.128 -4.354 1.00 0.00 H new ATOM 43 N GLY A 4 10.314 2.525 -4.552 1.00 0.00 N ATOM 44 CA GLY A 4 11.778 2.240 -4.531 1.00 0.00 C ATOM 45 C GLY A 4 12.342 2.701 -3.190 1.00 0.00 C ATOM 46 O GLY A 4 12.064 2.118 -2.162 1.00 0.00 O ATOM 0 H GLY A 4 9.707 1.709 -4.475 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.958 1.174 -4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.277 2.758 -5.350 1.00 0.00 H new ATOM 50 N ILE A 5 13.120 3.752 -3.192 1.00 0.00 N ATOM 51 CA ILE A 5 13.697 4.266 -1.913 1.00 0.00 C ATOM 52 C ILE A 5 12.654 4.177 -0.797 1.00 0.00 C ATOM 53 O ILE A 5 12.986 4.051 0.364 1.00 0.00 O ATOM 54 CB ILE A 5 14.135 5.719 -2.109 1.00 0.00 C ATOM 55 CG1 ILE A 5 14.352 6.395 -0.743 1.00 0.00 C ATOM 56 CG2 ILE A 5 13.066 6.465 -2.904 1.00 0.00 C ATOM 57 CD1 ILE A 5 13.016 6.879 -0.164 1.00 0.00 C ATOM 0 H ILE A 5 13.382 4.278 -4.026 1.00 0.00 H new ATOM 0 HA ILE A 5 14.560 3.662 -1.632 1.00 0.00 H new ATOM 0 HB ILE A 5 15.076 5.743 -2.659 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.821 5.693 -0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.034 7.238 -0.852 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.375 7.501 -3.046 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.937 5.989 -3.876 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.123 6.439 -2.359 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.189 7.354 0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.563 7.598 -0.846 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.346 6.029 -0.035 1.00 0.00 H new ATOM 69 N PHE A 6 11.396 4.242 -1.133 1.00 0.00 N ATOM 70 CA PHE A 6 10.346 4.155 -0.083 1.00 0.00 C ATOM 71 C PHE A 6 9.649 2.794 -0.160 1.00 0.00 C ATOM 72 O PHE A 6 8.534 2.688 -0.633 1.00 0.00 O ATOM 73 CB PHE A 6 9.316 5.261 -0.299 1.00 0.00 C ATOM 74 CG PHE A 6 9.250 6.122 0.935 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.772 5.584 2.135 1.00 0.00 C ATOM 76 CD2 PHE A 6 9.668 7.455 0.881 1.00 0.00 C ATOM 77 CE1 PHE A 6 8.711 6.382 3.284 1.00 0.00 C ATOM 78 CE2 PHE A 6 9.608 8.254 2.029 1.00 0.00 C ATOM 79 CZ PHE A 6 9.129 7.718 3.230 1.00 0.00 C ATOM 0 H PHE A 6 11.051 4.351 -2.087 1.00 0.00 H new ATOM 0 HA PHE A 6 10.809 4.271 0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.589 5.865 -1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.338 4.828 -0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.450 4.554 2.175 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.037 7.868 -0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.342 5.968 4.211 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.931 9.284 1.988 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.082 8.335 4.115 1.00 0.00 H new ATOM 89 N THR A 7 10.285 1.752 0.306 1.00 0.00 N ATOM 90 CA THR A 7 9.640 0.412 0.259 1.00 0.00 C ATOM 91 C THR A 7 10.567 -0.629 0.887 1.00 0.00 C ATOM 92 O THR A 7 11.261 -0.352 1.845 1.00 0.00 O ATOM 93 CB THR A 7 9.332 0.031 -1.192 1.00 0.00 C ATOM 94 OG1 THR A 7 8.655 -1.217 -1.216 1.00 0.00 O ATOM 95 CG2 THR A 7 10.631 -0.077 -1.989 1.00 0.00 C ATOM 0 H THR A 7 11.219 1.773 0.715 1.00 0.00 H new ATOM 0 HA THR A 7 8.707 0.444 0.821 1.00 0.00 H new ATOM 0 HB THR A 7 8.702 0.799 -1.640 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.455 -1.463 -2.143 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.404 -0.348 -3.020 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.149 0.882 -1.972 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.268 -0.842 -1.545 1.00 0.00 H new ATOM 103 N ASP A 8 10.580 -1.827 0.370 1.00 0.00 N ATOM 104 CA ASP A 8 11.458 -2.872 0.962 1.00 0.00 C ATOM 105 C ASP A 8 12.771 -2.962 0.183 1.00 0.00 C ATOM 106 O ASP A 8 13.837 -2.814 0.745 1.00 0.00 O ATOM 107 CB ASP A 8 10.744 -4.224 0.921 1.00 0.00 C ATOM 108 CG ASP A 8 11.104 -5.030 2.171 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.227 -4.905 2.630 1.00 0.00 O ATOM 110 OD2 ASP A 8 10.249 -5.759 2.648 1.00 0.00 O ATOM 0 H ASP A 8 10.024 -2.125 -0.432 1.00 0.00 H new ATOM 0 HA ASP A 8 11.678 -2.606 1.996 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.665 -4.076 0.869 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.034 -4.773 0.025 1.00 0.00 H new ATOM 115 N SER A 9 12.706 -3.214 -1.101 1.00 0.00 N ATOM 116 CA SER A 9 13.961 -3.318 -1.906 1.00 0.00 C ATOM 117 C SER A 9 14.967 -2.264 -1.435 1.00 0.00 C ATOM 118 O SER A 9 16.005 -2.580 -0.888 1.00 0.00 O ATOM 119 CB SER A 9 13.657 -3.079 -3.380 1.00 0.00 C ATOM 120 OG SER A 9 12.443 -2.349 -3.500 1.00 0.00 O ATOM 0 H SER A 9 11.841 -3.352 -1.624 1.00 0.00 H new ATOM 0 HA SER A 9 14.378 -4.316 -1.774 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.473 -2.527 -3.846 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.575 -4.031 -3.905 1.00 0.00 H new ATOM 0 HG SER A 9 12.247 -2.193 -4.448 1.00 0.00 H new ATOM 126 N TYR A 10 14.664 -1.012 -1.642 1.00 0.00 N ATOM 127 CA TYR A 10 15.593 0.064 -1.206 1.00 0.00 C ATOM 128 C TYR A 10 16.125 -0.261 0.193 1.00 0.00 C ATOM 129 O TYR A 10 17.316 -0.253 0.436 1.00 0.00 O ATOM 130 CB TYR A 10 14.837 1.404 -1.218 1.00 0.00 C ATOM 131 CG TYR A 10 14.691 1.982 0.179 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.581 1.644 0.962 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.667 2.851 0.686 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.444 2.174 2.250 1.00 0.00 C ATOM 135 CE2 TYR A 10 15.529 3.381 1.975 1.00 0.00 C ATOM 136 CZ TYR A 10 14.417 3.042 2.757 1.00 0.00 C ATOM 137 OH TYR A 10 14.282 3.565 4.027 1.00 0.00 O ATOM 0 H TYR A 10 13.810 -0.689 -2.096 1.00 0.00 H new ATOM 0 HA TYR A 10 16.444 0.136 -1.884 1.00 0.00 H new ATOM 0 HB2 TYR A 10 15.367 2.115 -1.852 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.850 1.260 -1.657 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.830 0.974 0.572 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.524 3.112 0.083 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.587 1.913 2.853 1.00 0.00 H new ATOM 0 HE2 TYR A 10 16.280 4.051 2.366 1.00 0.00 H new ATOM 0 HH TYR A 10 15.045 4.148 4.224 1.00 0.00 H new ATOM 147 N SER A 11 15.247 -0.549 1.111 1.00 0.00 N ATOM 148 CA SER A 11 15.694 -0.877 2.488 1.00 0.00 C ATOM 149 C SER A 11 16.821 -1.904 2.401 1.00 0.00 C ATOM 150 O SER A 11 17.874 -1.740 2.985 1.00 0.00 O ATOM 151 CB SER A 11 14.513 -1.447 3.271 1.00 0.00 C ATOM 152 OG SER A 11 14.940 -1.805 4.579 1.00 0.00 O ATOM 0 H SER A 11 14.238 -0.571 0.965 1.00 0.00 H new ATOM 0 HA SER A 11 16.058 0.015 2.998 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.711 -0.711 3.327 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.109 -2.319 2.757 1.00 0.00 H new ATOM 0 HG SER A 11 14.182 -2.169 5.082 1.00 0.00 H new ATOM 158 N ARG A 12 16.614 -2.952 1.656 1.00 0.00 N ATOM 159 CA ARG A 12 17.678 -3.983 1.504 1.00 0.00 C ATOM 160 C ARG A 12 18.763 -3.435 0.576 1.00 0.00 C ATOM 161 O ARG A 12 19.901 -3.859 0.608 1.00 0.00 O ATOM 162 CB ARG A 12 17.074 -5.263 0.906 1.00 0.00 C ATOM 163 CG ARG A 12 16.805 -5.091 -0.594 1.00 0.00 C ATOM 164 CD ARG A 12 16.833 -6.463 -1.269 1.00 0.00 C ATOM 165 NE ARG A 12 18.198 -7.047 -1.146 1.00 0.00 N ATOM 166 CZ ARG A 12 18.612 -7.928 -2.015 1.00 0.00 C ATOM 167 NH1 ARG A 12 17.786 -8.829 -2.474 1.00 0.00 N ATOM 168 NH2 ARG A 12 19.850 -7.908 -2.424 1.00 0.00 N ATOM 0 H ARG A 12 15.752 -3.140 1.144 1.00 0.00 H new ATOM 0 HA ARG A 12 18.111 -4.220 2.476 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.755 -6.100 1.064 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.145 -5.507 1.421 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.837 -4.615 -0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.556 -4.438 -1.038 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.100 -7.123 -0.806 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.559 -6.369 -2.320 1.00 0.00 H new ATOM 0 HE ARG A 12 18.809 -6.758 -0.382 1.00 0.00 H new ATOM 0 HH11 ARG A 12 16.818 -8.844 -2.153 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.109 -9.518 -3.153 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.495 -7.204 -2.065 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.174 -8.597 -3.103 1.00 0.00 H new ATOM 182 N TYR A 13 18.407 -2.492 -0.253 1.00 0.00 N ATOM 183 CA TYR A 13 19.395 -1.902 -1.197 1.00 0.00 C ATOM 184 C TYR A 13 20.064 -0.689 -0.531 1.00 0.00 C ATOM 185 O TYR A 13 20.871 -0.007 -1.131 1.00 0.00 O ATOM 186 CB TYR A 13 18.651 -1.506 -2.494 1.00 0.00 C ATOM 187 CG TYR A 13 18.991 -0.096 -2.934 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.564 1.000 -2.173 1.00 0.00 C ATOM 189 CD2 TYR A 13 19.725 0.110 -4.106 1.00 0.00 C ATOM 190 CE1 TYR A 13 18.875 2.300 -2.584 1.00 0.00 C ATOM 191 CE2 TYR A 13 20.036 1.410 -4.518 1.00 0.00 C ATOM 192 CZ TYR A 13 19.611 2.506 -3.757 1.00 0.00 C ATOM 193 OH TYR A 13 19.917 3.789 -4.164 1.00 0.00 O ATOM 0 H TYR A 13 17.466 -2.103 -0.316 1.00 0.00 H new ATOM 0 HA TYR A 13 20.178 -2.618 -1.450 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.909 -2.206 -3.289 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.576 -1.587 -2.335 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.995 0.841 -1.269 1.00 0.00 H new ATOM 0 HD2 TYR A 13 20.052 -0.735 -4.694 1.00 0.00 H new ATOM 0 HE1 TYR A 13 18.547 3.145 -1.997 1.00 0.00 H new ATOM 0 HE2 TYR A 13 20.604 1.568 -5.423 1.00 0.00 H new ATOM 0 HH TYR A 13 20.433 3.754 -4.996 1.00 0.00 H new ATOM 203 N ARG A 14 19.734 -0.418 0.704 1.00 0.00 N ATOM 204 CA ARG A 14 20.350 0.747 1.403 1.00 0.00 C ATOM 205 C ARG A 14 21.454 0.257 2.343 1.00 0.00 C ATOM 206 O ARG A 14 22.626 0.457 2.093 1.00 0.00 O ATOM 207 CB ARG A 14 19.280 1.482 2.215 1.00 0.00 C ATOM 208 CG ARG A 14 19.660 2.958 2.343 1.00 0.00 C ATOM 209 CD ARG A 14 19.089 3.523 3.645 1.00 0.00 C ATOM 210 NE ARG A 14 20.204 3.828 4.586 1.00 0.00 N ATOM 211 CZ ARG A 14 20.266 4.993 5.169 1.00 0.00 C ATOM 212 NH1 ARG A 14 19.173 5.574 5.583 1.00 0.00 N ATOM 213 NH2 ARG A 14 21.420 5.579 5.338 1.00 0.00 N ATOM 0 H ARG A 14 19.065 -0.953 1.258 1.00 0.00 H new ATOM 0 HA ARG A 14 20.777 1.426 0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.309 1.386 1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.186 1.033 3.204 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.744 3.067 2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.274 3.519 1.491 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.514 4.426 3.441 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.404 2.805 4.096 1.00 0.00 H new ATOM 0 HE ARG A 14 20.919 3.125 4.774 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.271 5.117 5.451 1.00 0.00 H new ATOM 0 HH12 ARG A 14 19.221 6.485 6.039 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.274 5.126 5.014 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.467 6.490 5.794 1.00 0.00 H new ATOM 227 N LYS A 15 21.089 -0.380 3.425 1.00 0.00 N ATOM 228 CA LYS A 15 22.115 -0.882 4.383 1.00 0.00 C ATOM 229 C LYS A 15 23.286 -1.493 3.610 1.00 0.00 C ATOM 230 O LYS A 15 24.435 -1.200 3.873 1.00 0.00 O ATOM 231 CB LYS A 15 21.488 -1.946 5.288 1.00 0.00 C ATOM 232 CG LYS A 15 20.588 -1.269 6.324 1.00 0.00 C ATOM 233 CD LYS A 15 19.143 -1.265 5.821 1.00 0.00 C ATOM 234 CE LYS A 15 18.192 -1.053 7.001 1.00 0.00 C ATOM 235 NZ LYS A 15 17.568 -2.353 7.376 1.00 0.00 N ATOM 0 H LYS A 15 20.122 -0.574 3.686 1.00 0.00 H new ATOM 0 HA LYS A 15 22.479 -0.054 4.992 1.00 0.00 H new ATOM 0 HB2 LYS A 15 20.908 -2.650 4.691 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.269 -2.519 5.788 1.00 0.00 H new ATOM 0 HG2 LYS A 15 20.651 -1.796 7.276 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.925 -0.248 6.502 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.006 -0.474 5.083 1.00 0.00 H new ATOM 0 HD3 LYS A 15 18.917 -2.208 5.323 1.00 0.00 H new ATOM 0 HE2 LYS A 15 18.736 -0.640 7.851 1.00 0.00 H new ATOM 0 HE3 LYS A 15 17.420 -0.330 6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 16.922 -2.209 8.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 17.036 -2.729 6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.310 -3.029 7.647 1.00 0.00 H new ATOM 249 N GLN A 16 23.004 -2.340 2.658 1.00 0.00 N ATOM 250 CA GLN A 16 24.107 -2.968 1.869 1.00 0.00 C ATOM 251 C GLN A 16 25.143 -1.903 1.503 1.00 0.00 C ATOM 252 O GLN A 16 26.331 -2.097 1.663 1.00 0.00 O ATOM 253 CB GLN A 16 23.543 -3.587 0.586 1.00 0.00 C ATOM 254 CG GLN A 16 22.796 -4.879 0.924 1.00 0.00 C ATOM 255 CD GLN A 16 23.719 -5.809 1.713 1.00 0.00 C ATOM 256 OE1 GLN A 16 23.591 -5.936 2.914 1.00 0.00 O ATOM 257 NE2 GLN A 16 24.651 -6.470 1.083 1.00 0.00 N ATOM 0 H GLN A 16 22.062 -2.625 2.391 1.00 0.00 H new ATOM 0 HA GLN A 16 24.577 -3.747 2.469 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.870 -2.883 0.096 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.351 -3.795 -0.115 1.00 0.00 H new ATOM 0 HG2 GLN A 16 21.903 -4.654 1.508 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.463 -5.369 0.009 1.00 0.00 H new ATOM 0 HE21 GLN A 16 24.759 -6.364 0.074 1.00 0.00 H new ATOM 0 HE22 GLN A 16 25.272 -7.093 1.599 1.00 0.00 H new ATOM 266 N MET A 17 24.702 -0.779 1.006 1.00 0.00 N ATOM 267 CA MET A 17 25.662 0.296 0.624 1.00 0.00 C ATOM 268 C MET A 17 26.720 0.462 1.716 1.00 0.00 C ATOM 269 O MET A 17 27.855 0.058 1.558 1.00 0.00 O ATOM 270 CB MET A 17 24.906 1.614 0.442 1.00 0.00 C ATOM 271 CG MET A 17 24.051 1.541 -0.825 1.00 0.00 C ATOM 272 SD MET A 17 24.059 3.151 -1.652 1.00 0.00 S ATOM 273 CE MET A 17 23.451 2.583 -3.259 1.00 0.00 C ATOM 0 H MET A 17 23.719 -0.559 0.848 1.00 0.00 H new ATOM 0 HA MET A 17 26.152 0.023 -0.311 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.274 1.806 1.309 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.610 2.443 0.371 1.00 0.00 H new ATOM 0 HG2 MET A 17 24.440 0.774 -1.495 1.00 0.00 H new ATOM 0 HG3 MET A 17 23.030 1.255 -0.572 1.00 0.00 H new ATOM 0 HE1 MET A 17 23.259 3.443 -3.900 1.00 0.00 H new ATOM 0 HE2 MET A 17 24.200 1.943 -3.726 1.00 0.00 H new ATOM 0 HE3 MET A 17 22.528 2.020 -3.121 1.00 0.00 H new ATOM 283 N ALA A 18 26.358 1.060 2.817 1.00 0.00 N ATOM 284 CA ALA A 18 27.344 1.261 3.919 1.00 0.00 C ATOM 285 C ALA A 18 28.186 0.000 4.093 1.00 0.00 C ATOM 286 O ALA A 18 29.396 0.036 4.010 1.00 0.00 O ATOM 287 CB ALA A 18 26.600 1.566 5.220 1.00 0.00 C ATOM 0 H ALA A 18 25.421 1.419 3.003 1.00 0.00 H new ATOM 0 HA ALA A 18 27.998 2.097 3.671 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.320 1.713 6.025 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.005 2.471 5.095 1.00 0.00 H new ATOM 0 HB3 ALA A 18 25.944 0.732 5.468 1.00 0.00 H new ATOM 293 N VAL A 19 27.554 -1.110 4.338 1.00 0.00 N ATOM 294 CA VAL A 19 28.317 -2.385 4.518 1.00 0.00 C ATOM 295 C VAL A 19 29.466 -2.457 3.496 1.00 0.00 C ATOM 296 O VAL A 19 30.603 -2.702 3.848 1.00 0.00 O ATOM 297 CB VAL A 19 27.367 -3.580 4.323 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.159 -4.827 3.915 1.00 0.00 C ATOM 299 CG2 VAL A 19 26.631 -3.869 5.635 1.00 0.00 C ATOM 0 H VAL A 19 26.541 -1.196 4.423 1.00 0.00 H new ATOM 0 HA VAL A 19 28.737 -2.417 5.523 1.00 0.00 H new ATOM 0 HB VAL A 19 26.652 -3.333 3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.475 -5.665 3.780 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.685 -4.634 2.980 1.00 0.00 H new ATOM 0 HG13 VAL A 19 28.881 -5.070 4.694 1.00 0.00 H new ATOM 0 HG21 VAL A 19 25.958 -4.715 5.496 1.00 0.00 H new ATOM 0 HG22 VAL A 19 27.356 -4.105 6.414 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.055 -2.992 5.930 1.00 0.00 H new ATOM 309 N LYS A 20 29.180 -2.255 2.234 1.00 0.00 N ATOM 310 CA LYS A 20 30.256 -2.326 1.201 1.00 0.00 C ATOM 311 C LYS A 20 30.997 -0.987 1.113 1.00 0.00 C ATOM 312 O LYS A 20 31.681 -0.712 0.147 1.00 0.00 O ATOM 313 CB LYS A 20 29.628 -2.649 -0.157 1.00 0.00 C ATOM 314 CG LYS A 20 28.594 -3.766 0.012 1.00 0.00 C ATOM 315 CD LYS A 20 27.716 -3.844 -1.239 1.00 0.00 C ATOM 316 CE LYS A 20 26.778 -2.636 -1.280 1.00 0.00 C ATOM 317 NZ LYS A 20 26.397 -2.353 -2.693 1.00 0.00 N ATOM 0 H LYS A 20 28.249 -2.044 1.876 1.00 0.00 H new ATOM 0 HA LYS A 20 30.966 -3.105 1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.154 -1.759 -0.571 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.400 -2.957 -0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.097 -4.719 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.977 -3.575 0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.339 -3.864 -2.133 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.137 -4.767 -1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.887 -2.833 -0.684 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.268 -1.766 -0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.759 -1.532 -2.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.252 -2.148 -3.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.914 -3.182 -3.095 1.00 0.00 H new