USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 147 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 Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -0.157 -2.561 -3.528 1.00 62.34 N ATOM 24 CA LYS A 2 0.133 -3.981 -3.688 1.00 60.33 C ATOM 25 C LYS A 2 1.626 -4.253 -3.531 1.00 33.14 C ATOM 26 O LYS A 2 2.024 -5.250 -2.929 1.00 61.42 O ATOM 27 CB LYS A 2 -0.343 -4.469 -5.059 1.00 10.05 C ATOM 28 CG LYS A 2 -1.851 -4.417 -5.233 1.00 0.45 C ATOM 29 CD LYS A 2 -2.238 -4.249 -6.692 1.00 74.33 C ATOM 30 CE LYS A 2 -3.194 -5.343 -7.144 1.00 41.03 C ATOM 31 NZ LYS A 2 -4.617 -4.917 -7.034 1.00 24.24 N ATOM 0 HA LYS A 2 -0.402 -4.525 -2.909 1.00 60.33 H new ATOM 0 HB2 LYS A 2 0.125 -3.862 -5.834 1.00 10.05 H new ATOM 0 HB3 LYS A 2 -0.004 -5.494 -5.209 1.00 10.05 H new ATOM 0 HG2 LYS A 2 -2.295 -5.332 -4.841 1.00 0.45 H new ATOM 0 HG3 LYS A 2 -2.257 -3.590 -4.650 1.00 0.45 H new ATOM 0 HD2 LYS A 2 -2.704 -3.274 -6.836 1.00 74.33 H new ATOM 0 HD3 LYS A 2 -1.342 -4.268 -7.312 1.00 74.33 H new ATOM 0 HE2 LYS A 2 -2.975 -5.613 -8.177 1.00 41.03 H new ATOM 0 HE3 LYS A 2 -3.035 -6.237 -6.540 1.00 41.03 H new ATOM 0 HZ1 LYS A 2 -5.236 -5.690 -7.351 1.00 24.24 H new ATOM 0 HZ2 LYS A 2 -4.834 -4.684 -6.044 1.00 24.24 H new ATOM 0 HZ3 LYS A 2 -4.776 -4.080 -7.630 1.00 24.24 H new ATOM 45 N TRP A 3 2.445 -3.360 -4.073 1.00 2.20 N ATOM 46 CA TRP A 3 3.894 -3.503 -3.991 1.00 23.43 C ATOM 47 C TRP A 3 4.340 -4.851 -4.547 1.00 22.22 C ATOM 48 O TRP A 3 5.089 -5.583 -3.901 1.00 11.13 O ATOM 49 CB TRP A 3 4.361 -3.356 -2.541 1.00 75.34 C ATOM 50 CG TRP A 3 4.433 -1.931 -2.082 1.00 73.34 C ATOM 51 CD1 TRP A 3 4.787 -0.846 -2.832 1.00 1.14 C ATOM 52 CD2 TRP A 3 4.145 -1.438 -0.769 1.00 63.43 C ATOM 53 NE1 TRP A 3 4.737 0.292 -2.063 1.00 43.23 N ATOM 54 CE2 TRP A 3 4.345 -0.044 -0.795 1.00 24.34 C ATOM 55 CE3 TRP A 3 3.736 -2.038 0.425 1.00 64.43 C ATOM 56 CZ2 TRP A 3 4.151 0.756 0.328 1.00 23.23 C ATOM 57 CZ3 TRP A 3 3.544 -1.243 1.538 1.00 25.13 C ATOM 58 CH2 TRP A 3 3.751 0.142 1.484 1.00 61.21 C ATOM 0 H TRP A 3 2.131 -2.529 -4.574 1.00 2.20 H new ATOM 0 HA TRP A 3 4.346 -2.715 -4.593 1.00 23.43 H new ATOM 0 HB2 TRP A 3 3.681 -3.906 -1.890 1.00 75.34 H new ATOM 0 HB3 TRP A 3 5.344 -3.814 -2.435 1.00 75.34 H new ATOM 0 HD1 TRP A 3 5.065 -0.878 -3.875 1.00 1.14 H new ATOM 0 HE1 TRP A 3 4.956 1.235 -2.385 1.00 43.23 H new ATOM 0 HE3 TRP A 3 3.573 -3.104 0.477 1.00 64.43 H new ATOM 0 HZ2 TRP A 3 4.311 1.823 0.288 1.00 23.23 H new ATOM 0 HZ3 TRP A 3 3.229 -1.697 2.466 1.00 25.13 H new ATOM 0 HH2 TRP A 3 3.592 0.736 2.372 1.00 61.21 H new ATOM 69 N GLY A 4 3.875 -5.173 -5.750 1.00 63.52 N ATOM 70 CA GLY A 4 4.238 -6.433 -6.372 1.00 74.44 C ATOM 71 C GLY A 4 5.456 -6.310 -7.266 1.00 11.32 C ATOM 72 O GLY A 4 5.700 -7.166 -8.116 1.00 30.03 O ATOM 0 H GLY A 4 3.254 -4.584 -6.305 1.00 63.52 H new ATOM 0 HA2 GLY A 4 4.434 -7.174 -5.597 1.00 74.44 H new ATOM 0 HA3 GLY A 4 3.396 -6.800 -6.959 1.00 74.44 H new ATOM 76 N TRP A 5 6.221 -5.241 -7.075 1.00 21.21 N ATOM 77 CA TRP A 5 7.420 -5.008 -7.872 1.00 1.30 C ATOM 78 C TRP A 5 8.589 -5.839 -7.354 1.00 14.11 C ATOM 79 O TRP A 5 9.155 -6.654 -8.083 1.00 42.12 O ATOM 80 CB TRP A 5 7.787 -3.523 -7.855 1.00 43.03 C ATOM 81 CG TRP A 5 6.654 -2.626 -8.254 1.00 23.40 C ATOM 82 CD1 TRP A 5 5.558 -2.970 -8.993 1.00 45.31 C ATOM 83 CD2 TRP A 5 6.508 -1.238 -7.936 1.00 73.04 C ATOM 84 NE1 TRP A 5 4.739 -1.878 -9.154 1.00 63.32 N ATOM 85 CE2 TRP A 5 5.299 -0.804 -8.515 1.00 12.13 C ATOM 86 CE3 TRP A 5 7.279 -0.320 -7.218 1.00 54.03 C ATOM 87 CZ2 TRP A 5 4.846 0.508 -8.397 1.00 24.43 C ATOM 88 CZ3 TRP A 5 6.828 0.981 -7.102 1.00 43.35 C ATOM 89 CH2 TRP A 5 5.621 1.385 -7.688 1.00 42.33 C ATOM 0 H TRP A 5 6.033 -4.523 -6.376 1.00 21.21 H new ATOM 0 HA TRP A 5 7.209 -5.312 -8.897 1.00 1.30 H new ATOM 0 HB2 TRP A 5 8.122 -3.250 -6.854 1.00 43.03 H new ATOM 0 HB3 TRP A 5 8.628 -3.356 -8.529 1.00 43.03 H new ATOM 0 HD1 TRP A 5 5.364 -3.955 -9.392 1.00 45.31 H new ATOM 0 HE1 TRP A 5 3.857 -1.869 -9.666 1.00 63.32 H new ATOM 0 HE3 TRP A 5 8.210 -0.622 -6.762 1.00 54.03 H new ATOM 0 HZ2 TRP A 5 3.917 0.822 -8.849 1.00 24.43 H new ATOM 0 HZ3 TRP A 5 7.416 1.699 -6.550 1.00 43.35 H new ATOM 0 HH2 TRP A 5 5.296 2.409 -7.578 1.00 42.33 H new ATOM 100 N LEU A 6 8.945 -5.629 -6.092 1.00 12.55 N ATOM 101 CA LEU A 6 10.047 -6.359 -5.476 1.00 32.54 C ATOM 102 C LEU A 6 9.699 -7.836 -5.317 1.00 23.24 C ATOM 103 O LEU A 6 10.580 -8.696 -5.325 1.00 0.44 O ATOM 104 CB LEU A 6 10.387 -5.754 -4.113 1.00 24.44 C ATOM 105 CG LEU A 6 10.630 -4.245 -4.090 1.00 44.12 C ATOM 106 CD1 LEU A 6 9.475 -3.528 -3.409 1.00 73.32 C ATOM 107 CD2 LEU A 6 11.944 -3.926 -3.391 1.00 70.41 C ATOM 0 H LEU A 6 8.486 -4.959 -5.475 1.00 12.55 H new ATOM 0 HA LEU A 6 10.916 -6.277 -6.130 1.00 32.54 H new ATOM 0 HB2 LEU A 6 9.574 -5.981 -3.424 1.00 24.44 H new ATOM 0 HB3 LEU A 6 11.278 -6.251 -3.729 1.00 24.44 H new ATOM 0 HG LEU A 6 10.694 -3.892 -5.119 1.00 44.12 H new ATOM 0 HD11 LEU A 6 9.666 -2.455 -3.402 1.00 73.32 H new ATOM 0 HD12 LEU A 6 8.551 -3.729 -3.952 1.00 73.32 H new ATOM 0 HD13 LEU A 6 9.378 -3.886 -2.384 1.00 73.32 H new ATOM 0 HD21 LEU A 6 12.100 -2.847 -3.384 1.00 70.41 H new ATOM 0 HD22 LEU A 6 11.909 -4.294 -2.366 1.00 70.41 H new ATOM 0 HD23 LEU A 6 12.765 -4.408 -3.922 1.00 70.41 H new ATOM 119 N ALA A 7 8.409 -8.123 -5.174 1.00 65.23 N ATOM 120 CA ALA A 7 7.945 -9.496 -5.018 1.00 61.00 C ATOM 121 C ALA A 7 8.171 -10.301 -6.293 1.00 44.35 C ATOM 122 O ALA A 7 8.347 -11.518 -6.247 1.00 64.22 O ATOM 123 CB ALA A 7 6.473 -9.515 -4.634 1.00 50.31 C ATOM 0 H ALA A 7 7.667 -7.423 -5.163 1.00 65.23 H new ATOM 0 HA ALA A 7 8.524 -9.960 -4.220 1.00 61.00 H new ATOM 0 HB1 ALA A 7 6.140 -10.547 -4.521 1.00 50.31 H new ATOM 0 HB2 ALA A 7 6.336 -8.984 -3.692 1.00 50.31 H new ATOM 0 HB3 ALA A 7 5.887 -9.028 -5.414 1.00 50.31 H new ATOM 129 N TRP A 8 8.165 -9.613 -7.430 1.00 31.33 N ATOM 130 CA TRP A 8 8.369 -10.265 -8.718 1.00 71.34 C ATOM 131 C TRP A 8 9.849 -10.304 -9.080 1.00 65.44 C ATOM 132 O TRP A 8 10.293 -11.178 -9.826 1.00 44.50 O ATOM 133 CB TRP A 8 7.583 -9.538 -9.811 1.00 21.51 C ATOM 134 CG TRP A 8 6.129 -9.900 -9.837 1.00 14.54 C ATOM 135 CD1 TRP A 8 5.346 -10.227 -8.766 1.00 4.40 C ATOM 136 CD2 TRP A 8 5.284 -9.972 -10.990 1.00 51.33 C ATOM 137 NE1 TRP A 8 4.066 -10.498 -9.185 1.00 1.13 N ATOM 138 CE2 TRP A 8 4.001 -10.348 -10.545 1.00 5.33 C ATOM 139 CE3 TRP A 8 5.485 -9.753 -12.356 1.00 21.43 C ATOM 140 CZ2 TRP A 8 2.929 -10.511 -11.417 1.00 53.52 C ATOM 141 CZ3 TRP A 8 4.419 -9.916 -13.220 1.00 44.34 C ATOM 142 CH2 TRP A 8 3.154 -10.290 -12.749 1.00 23.42 C ATOM 0 H TRP A 8 8.021 -8.605 -7.485 1.00 31.33 H new ATOM 0 HA TRP A 8 8.006 -11.290 -8.640 1.00 71.34 H new ATOM 0 HB2 TRP A 8 7.680 -8.462 -9.664 1.00 21.51 H new ATOM 0 HB3 TRP A 8 8.025 -9.768 -10.781 1.00 21.51 H new ATOM 0 HD1 TRP A 8 5.684 -10.267 -7.741 1.00 4.40 H new ATOM 0 HE1 TRP A 8 3.289 -10.767 -8.581 1.00 1.13 H new ATOM 0 HE3 TRP A 8 6.456 -9.462 -12.729 1.00 21.43 H new ATOM 0 HZ2 TRP A 8 1.954 -10.802 -11.056 1.00 53.52 H new ATOM 0 HZ3 TRP A 8 4.564 -9.752 -14.278 1.00 44.34 H new ATOM 0 HH2 TRP A 8 2.341 -10.406 -13.450 1.00 23.42 H new ATOM 153 N VAL A 9 10.610 -9.353 -8.548 1.00 31.14 N ATOM 154 CA VAL A 9 12.042 -9.280 -8.814 1.00 34.10 C ATOM 155 C VAL A 9 12.807 -10.306 -7.987 1.00 24.44 C ATOM 156 O VAL A 9 13.892 -10.744 -8.371 1.00 60.20 O ATOM 157 CB VAL A 9 12.598 -7.876 -8.513 1.00 13.24 C ATOM 158 CG1 VAL A 9 14.096 -7.828 -8.769 1.00 62.22 C ATOM 159 CG2 VAL A 9 11.873 -6.827 -9.342 1.00 52.23 C ATOM 0 H VAL A 9 10.259 -8.622 -7.930 1.00 31.14 H new ATOM 0 HA VAL A 9 12.179 -9.497 -9.873 1.00 34.10 H new ATOM 0 HB VAL A 9 12.427 -7.655 -7.459 1.00 13.24 H new ATOM 0 HG11 VAL A 9 14.471 -6.828 -8.551 1.00 62.22 H new ATOM 0 HG12 VAL A 9 14.598 -8.552 -8.127 1.00 62.22 H new ATOM 0 HG13 VAL A 9 14.295 -8.070 -9.813 1.00 62.22 H new ATOM 0 HG21 VAL A 9 12.279 -5.841 -9.116 1.00 52.23 H new ATOM 0 HG22 VAL A 9 12.010 -7.042 -10.402 1.00 52.23 H new ATOM 0 HG23 VAL A 9 10.810 -6.845 -9.103 1.00 52.23 H new ATOM 169 N ASP A 10 12.236 -10.686 -6.849 1.00 70.43 N ATOM 170 CA ASP A 10 12.864 -11.663 -5.967 1.00 70.21 C ATOM 171 C ASP A 10 13.215 -12.937 -6.729 1.00 61.13 C ATOM 172 O ASP A 10 14.377 -13.335 -6.820 1.00 35.51 O ATOM 173 CB ASP A 10 11.938 -11.994 -4.796 1.00 12.13 C ATOM 174 CG ASP A 10 12.353 -11.298 -3.515 1.00 4.33 C ATOM 175 OD1 ASP A 10 13.328 -11.754 -2.880 1.00 52.12 O ATOM 176 OD2 ASP A 10 11.705 -10.296 -3.147 1.00 71.10 O ATOM 0 H ASP A 10 11.339 -10.332 -6.516 1.00 70.43 H new ATOM 0 HA ASP A 10 13.785 -11.227 -5.580 1.00 70.21 H new ATOM 0 HB2 ASP A 10 10.918 -11.704 -5.050 1.00 12.13 H new ATOM 0 HB3 ASP A 10 11.932 -13.072 -4.635 1.00 12.13 H new ATOM 181 N PRO A 11 12.189 -13.593 -7.290 1.00 74.44 N ATOM 182 CA PRO A 11 12.364 -14.832 -8.054 1.00 73.32 C ATOM 183 C PRO A 11 13.069 -14.598 -9.386 1.00 10.34 C ATOM 184 O PRO A 11 13.577 -15.533 -10.003 1.00 72.20 O ATOM 185 CB PRO A 11 10.929 -15.312 -8.286 1.00 53.34 C ATOM 186 CG PRO A 11 10.101 -14.075 -8.220 1.00 53.01 C ATOM 187 CD PRO A 11 10.778 -13.176 -7.223 1.00 20.22 C ATOM 0 HA PRO A 11 12.989 -15.552 -7.525 1.00 73.32 H new ATOM 0 HB2 PRO A 11 10.828 -15.805 -9.253 1.00 53.34 H new ATOM 0 HB3 PRO A 11 10.625 -16.033 -7.527 1.00 53.34 H new ATOM 0 HG2 PRO A 11 10.037 -13.596 -9.197 1.00 53.01 H new ATOM 0 HG3 PRO A 11 9.081 -14.304 -7.910 1.00 53.01 H new ATOM 0 HD2 PRO A 11 10.657 -12.124 -7.483 1.00 20.22 H new ATOM 0 HD3 PRO A 11 10.368 -13.306 -6.222 1.00 20.22 H new ATOM 195 N ALA A 12 13.097 -13.343 -9.822 1.00 52.32 N ATOM 196 CA ALA A 12 13.742 -12.985 -11.079 1.00 62.33 C ATOM 197 C ALA A 12 15.261 -13.038 -10.951 1.00 72.22 C ATOM 198 O ALA A 12 15.920 -13.851 -11.600 1.00 3.31 O ATOM 199 CB ALA A 12 13.296 -11.601 -11.527 1.00 22.23 C ATOM 0 H ALA A 12 12.680 -12.557 -9.323 1.00 52.32 H new ATOM 0 HA ALA A 12 13.441 -13.713 -11.833 1.00 62.33 H new ATOM 0 HB1 ALA A 12 13.786 -11.347 -12.467 1.00 22.23 H new ATOM 0 HB2 ALA A 12 12.215 -11.595 -11.668 1.00 22.23 H new ATOM 0 HB3 ALA A 12 13.567 -10.868 -10.767 1.00 22.23 H new ATOM 205 N TYR A 13 15.810 -12.167 -10.112 1.00 35.12 N ATOM 206 CA TYR A 13 17.251 -12.113 -9.901 1.00 43.34 C ATOM 207 C TYR A 13 17.798 -13.484 -9.516 1.00 13.13 C ATOM 208 O TYR A 13 18.884 -13.873 -9.943 1.00 72.42 O ATOM 209 CB TYR A 13 17.591 -11.092 -8.814 1.00 50.22 C ATOM 210 CG TYR A 13 18.865 -10.323 -9.082 1.00 62.20 C ATOM 211 CD1 TYR A 13 20.088 -10.977 -9.174 1.00 73.40 C ATOM 212 CD2 TYR A 13 18.847 -8.943 -9.242 1.00 62.31 C ATOM 213 CE1 TYR A 13 21.255 -10.279 -9.418 1.00 32.40 C ATOM 214 CE2 TYR A 13 20.009 -8.237 -9.488 1.00 31.42 C ATOM 215 CZ TYR A 13 21.210 -8.910 -9.575 1.00 1.24 C ATOM 216 OH TYR A 13 22.370 -8.210 -9.818 1.00 32.13 O ATOM 0 H TYR A 13 15.278 -11.488 -9.567 1.00 35.12 H new ATOM 0 HA TYR A 13 17.718 -11.806 -10.837 1.00 43.34 H new ATOM 0 HB2 TYR A 13 16.765 -10.388 -8.718 1.00 50.22 H new ATOM 0 HB3 TYR A 13 17.682 -11.608 -7.858 1.00 50.22 H new ATOM 0 HD1 TYR A 13 20.127 -12.049 -9.053 1.00 73.40 H new ATOM 0 HD2 TYR A 13 17.909 -8.413 -9.173 1.00 62.31 H new ATOM 0 HE1 TYR A 13 22.197 -10.803 -9.485 1.00 32.40 H new ATOM 0 HE2 TYR A 13 19.977 -7.165 -9.611 1.00 31.42 H new ATOM 0 HH TYR A 13 22.164 -7.256 -9.905 1.00 32.13 H new ATOM 226 N GLU A 14 17.035 -14.211 -8.705 1.00 2.11 N ATOM 227 CA GLU A 14 17.443 -15.539 -8.261 1.00 54.20 C ATOM 228 C GLU A 14 17.534 -16.502 -9.441 1.00 23.53 C ATOM 229 O GLU A 14 18.280 -17.481 -9.400 1.00 72.55 O ATOM 230 CB GLU A 14 16.457 -16.079 -7.223 1.00 13.42 C ATOM 231 CG GLU A 14 16.578 -15.411 -5.863 1.00 40.14 C ATOM 232 CD GLU A 14 17.478 -16.179 -4.915 1.00 1.53 C ATOM 233 OE1 GLU A 14 18.690 -16.281 -5.198 1.00 32.10 O ATOM 234 OE2 GLU A 14 16.970 -16.677 -3.888 1.00 52.52 O ATOM 0 H GLU A 14 16.133 -13.903 -8.343 1.00 2.11 H new ATOM 0 HA GLU A 14 18.430 -15.455 -7.805 1.00 54.20 H new ATOM 0 HB2 GLU A 14 15.441 -15.945 -7.595 1.00 13.42 H new ATOM 0 HB3 GLU A 14 16.615 -17.151 -7.107 1.00 13.42 H new ATOM 0 HG2 GLU A 14 16.969 -14.402 -5.991 1.00 40.14 H new ATOM 0 HG3 GLU A 14 15.587 -15.315 -5.420 1.00 40.14 H new ATOM 241 N PHE A 15 16.770 -16.218 -10.490 1.00 63.02 N ATOM 242 CA PHE A 15 16.763 -17.059 -11.681 1.00 63.42 C ATOM 243 C PHE A 15 18.062 -16.901 -12.467 1.00 12.22 C ATOM 244 O PHE A 15 18.683 -17.887 -12.865 1.00 1.32 O ATOM 245 CB PHE A 15 15.569 -16.710 -12.572 1.00 3.53 C ATOM 246 CG PHE A 15 14.787 -17.909 -13.025 1.00 25.32 C ATOM 247 CD1 PHE A 15 15.297 -18.759 -13.993 1.00 22.40 C ATOM 248 CD2 PHE A 15 13.543 -18.187 -12.482 1.00 63.23 C ATOM 249 CE1 PHE A 15 14.579 -19.864 -14.412 1.00 44.42 C ATOM 250 CE2 PHE A 15 12.821 -19.290 -12.897 1.00 60.33 C ATOM 251 CZ PHE A 15 13.340 -20.130 -13.863 1.00 24.11 C ATOM 0 H PHE A 15 16.147 -15.412 -10.540 1.00 63.02 H new ATOM 0 HA PHE A 15 16.677 -18.097 -11.361 1.00 63.42 H new ATOM 0 HB2 PHE A 15 14.905 -16.038 -12.029 1.00 3.53 H new ATOM 0 HB3 PHE A 15 15.926 -16.167 -13.447 1.00 3.53 H new ATOM 0 HD1 PHE A 15 16.266 -18.556 -14.425 1.00 22.40 H new ATOM 0 HD2 PHE A 15 13.133 -17.534 -11.726 1.00 63.23 H new ATOM 0 HE1 PHE A 15 14.987 -20.519 -15.168 1.00 44.42 H new ATOM 0 HE2 PHE A 15 11.852 -19.495 -12.466 1.00 60.33 H new ATOM 0 HZ PHE A 15 12.778 -20.993 -14.188 1.00 24.11 H new ATOM 261 N ILE A 16 18.465 -15.654 -12.686 1.00 52.13 N ATOM 262 CA ILE A 16 19.689 -15.366 -13.423 1.00 52.25 C ATOM 263 C ILE A 16 20.916 -15.868 -12.670 1.00 14.24 C ATOM 264 O ILE A 16 21.951 -16.159 -13.269 1.00 74.33 O ATOM 265 CB ILE A 16 19.845 -13.857 -13.688 1.00 13.40 C ATOM 266 CG1 ILE A 16 18.644 -13.328 -14.475 1.00 41.14 C ATOM 267 CG2 ILE A 16 21.140 -13.581 -14.438 1.00 34.23 C ATOM 268 CD1 ILE A 16 17.614 -12.633 -13.613 1.00 3.43 C ATOM 0 H ILE A 16 17.962 -14.827 -12.364 1.00 52.13 H new ATOM 0 HA ILE A 16 19.613 -15.888 -14.377 1.00 52.25 H new ATOM 0 HB ILE A 16 19.885 -13.338 -12.730 1.00 13.40 H new ATOM 0 HG12 ILE A 16 18.997 -12.633 -15.237 1.00 41.14 H new ATOM 0 HG13 ILE A 16 18.168 -14.158 -14.997 1.00 41.14 H new ATOM 0 HG21 ILE A 16 21.235 -12.510 -14.618 1.00 34.23 H new ATOM 0 HG22 ILE A 16 21.986 -13.926 -13.843 1.00 34.23 H new ATOM 0 HG23 ILE A 16 21.128 -14.109 -15.391 1.00 34.23 H new ATOM 0 HD11 ILE A 16 16.792 -12.284 -14.238 1.00 3.43 H new ATOM 0 HD12 ILE A 16 17.233 -13.331 -12.868 1.00 3.43 H new ATOM 0 HD13 ILE A 16 18.074 -11.782 -13.111 1.00 3.43 H new ATOM 280 N LYS A 17 20.792 -15.968 -11.350 1.00 64.25 N ATOM 281 CA LYS A 17 21.889 -16.438 -10.513 1.00 23.23 C ATOM 282 C LYS A 17 22.339 -17.833 -10.937 1.00 11.23 C ATOM 283 O LYS A 17 23.466 -18.242 -10.662 1.00 61.35 O ATOM 284 CB LYS A 17 21.465 -16.453 -9.042 1.00 43.43 C ATOM 285 CG LYS A 17 21.279 -15.067 -8.449 1.00 45.43 C ATOM 286 CD LYS A 17 22.471 -14.660 -7.599 1.00 1.41 C ATOM 287 CE LYS A 17 22.036 -13.889 -6.362 1.00 32.33 C ATOM 288 NZ LYS A 17 22.931 -12.732 -6.086 1.00 11.42 N ATOM 0 H LYS A 17 19.943 -15.730 -10.838 1.00 64.25 H new ATOM 0 HA LYS A 17 22.727 -15.752 -10.637 1.00 23.23 H new ATOM 0 HB2 LYS A 17 20.532 -17.008 -8.947 1.00 43.43 H new ATOM 0 HB3 LYS A 17 22.215 -16.990 -8.462 1.00 43.43 H new ATOM 0 HG2 LYS A 17 21.139 -14.343 -9.251 1.00 45.43 H new ATOM 0 HG3 LYS A 17 20.374 -15.049 -7.841 1.00 45.43 H new ATOM 0 HD2 LYS A 17 23.026 -15.549 -7.299 1.00 1.41 H new ATOM 0 HD3 LYS A 17 23.149 -14.046 -8.192 1.00 1.41 H new ATOM 0 HE2 LYS A 17 21.014 -13.534 -6.496 1.00 32.33 H new ATOM 0 HE3 LYS A 17 22.031 -14.557 -5.501 1.00 32.33 H new ATOM 0 HZ1 LYS A 17 22.601 -12.233 -5.235 1.00 11.42 H new ATOM 0 HZ2 LYS A 17 23.902 -13.073 -5.933 1.00 11.42 H new ATOM 0 HZ3 LYS A 17 22.917 -12.081 -6.897 1.00 11.42 H new ATOM 302 N GLY A 18 21.450 -18.558 -11.609 1.00 14.33 N ATOM 303 CA GLY A 18 21.775 -19.898 -12.061 1.00 14.11 C ATOM 304 C GLY A 18 21.597 -20.064 -13.557 1.00 33.10 C ATOM 305 O GLY A 18 22.297 -20.855 -14.189 1.00 22.43 O ATOM 0 H GLY A 18 20.510 -18.241 -11.848 1.00 14.33 H new ATOM 0 HA2 GLY A 18 22.806 -20.128 -11.793 1.00 14.11 H new ATOM 0 HA3 GLY A 18 21.142 -20.617 -11.541 1.00 14.11 H new ATOM 309 N PHE A 19 20.656 -19.318 -14.126 1.00 11.30 N ATOM 310 CA PHE A 19 20.386 -19.388 -15.557 1.00 50.13 C ATOM 311 C PHE A 19 21.380 -18.535 -16.341 1.00 31.43 C ATOM 312 O PHE A 19 21.815 -18.911 -17.428 1.00 71.44 O ATOM 313 CB PHE A 19 18.957 -18.926 -15.852 1.00 4.33 C ATOM 314 CG PHE A 19 18.688 -18.705 -17.313 1.00 12.03 C ATOM 315 CD1 PHE A 19 18.920 -17.469 -17.895 1.00 24.15 C ATOM 316 CD2 PHE A 19 18.202 -19.733 -18.104 1.00 64.33 C ATOM 317 CE1 PHE A 19 18.672 -17.263 -19.238 1.00 63.35 C ATOM 318 CE2 PHE A 19 17.953 -19.533 -19.449 1.00 71.40 C ATOM 319 CZ PHE A 19 18.189 -18.297 -20.017 1.00 2.10 C ATOM 0 H PHE A 19 20.068 -18.658 -13.618 1.00 11.30 H new ATOM 0 HA PHE A 19 20.497 -20.426 -15.871 1.00 50.13 H new ATOM 0 HB2 PHE A 19 18.257 -19.669 -15.470 1.00 4.33 H new ATOM 0 HB3 PHE A 19 18.764 -18.000 -15.311 1.00 4.33 H new ATOM 0 HD1 PHE A 19 19.299 -16.658 -17.292 1.00 24.15 H new ATOM 0 HD2 PHE A 19 18.015 -20.702 -17.665 1.00 64.33 H new ATOM 0 HE1 PHE A 19 18.855 -16.294 -19.679 1.00 63.35 H new ATOM 0 HE2 PHE A 19 17.574 -20.343 -20.055 1.00 71.40 H new ATOM 0 HZ PHE A 19 17.997 -18.139 -21.068 1.00 2.10 H new