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 -0.795 -2.998 -3.691 1.00 54.30 N ATOM 24 CA LYS A 2 -0.260 -4.289 -3.275 1.00 50.41 C ATOM 25 C LYS A 2 1.264 -4.293 -3.342 1.00 52.22 C ATOM 26 O LYS A 2 1.924 -5.039 -2.620 1.00 20.43 O ATOM 27 CB LYS A 2 -0.823 -5.405 -4.157 1.00 30.51 C ATOM 28 CG LYS A 2 -0.643 -5.155 -5.644 1.00 74.12 C ATOM 29 CD LYS A 2 -1.964 -5.251 -6.389 1.00 52.43 C ATOM 30 CE LYS A 2 -1.804 -5.976 -7.717 1.00 12.33 C ATOM 31 NZ LYS A 2 -2.355 -5.184 -8.851 1.00 42.42 N ATOM 0 HA LYS A 2 -0.561 -4.464 -2.242 1.00 50.41 H new ATOM 0 HB2 LYS A 2 -0.337 -6.345 -3.894 1.00 30.51 H new ATOM 0 HB3 LYS A 2 -1.885 -5.525 -3.943 1.00 30.51 H new ATOM 0 HG2 LYS A 2 -0.208 -4.167 -5.798 1.00 74.12 H new ATOM 0 HG3 LYS A 2 0.060 -5.880 -6.053 1.00 74.12 H new ATOM 0 HD2 LYS A 2 -2.693 -5.776 -5.772 1.00 52.43 H new ATOM 0 HD3 LYS A 2 -2.357 -4.250 -6.565 1.00 52.43 H new ATOM 0 HE2 LYS A 2 -0.748 -6.179 -7.895 1.00 12.33 H new ATOM 0 HE3 LYS A 2 -2.310 -6.940 -7.668 1.00 12.33 H new ATOM 0 HZ1 LYS A 2 -2.227 -5.712 -9.738 1.00 42.42 H new ATOM 0 HZ2 LYS A 2 -3.369 -5.012 -8.694 1.00 42.42 H new ATOM 0 HZ3 LYS A 2 -1.855 -4.274 -8.914 1.00 42.42 H new ATOM 45 N TRP A 3 1.815 -3.454 -4.212 1.00 62.41 N ATOM 46 CA TRP A 3 3.262 -3.361 -4.372 1.00 30.04 C ATOM 47 C TRP A 3 3.857 -4.714 -4.747 1.00 54.23 C ATOM 48 O TRP A 3 4.811 -5.177 -4.125 1.00 64.10 O ATOM 49 CB TRP A 3 3.906 -2.847 -3.083 1.00 33.22 C ATOM 50 CG TRP A 3 3.744 -1.370 -2.886 1.00 62.20 C ATOM 51 CD1 TRP A 3 3.677 -0.416 -3.861 1.00 31.02 C ATOM 52 CD2 TRP A 3 3.632 -0.679 -1.637 1.00 72.31 C ATOM 53 NE1 TRP A 3 3.529 0.827 -3.293 1.00 24.51 N ATOM 54 CE2 TRP A 3 3.498 0.692 -1.930 1.00 41.01 C ATOM 55 CE3 TRP A 3 3.629 -1.086 -0.300 1.00 51.40 C ATOM 56 CZ2 TRP A 3 3.365 1.656 -0.935 1.00 14.15 C ATOM 57 CZ3 TRP A 3 3.497 -0.127 0.687 1.00 74.50 C ATOM 58 CH2 TRP A 3 3.365 1.230 0.366 1.00 41.11 C ATOM 0 H TRP A 3 1.282 -2.829 -4.817 1.00 62.41 H new ATOM 0 HA TRP A 3 3.469 -2.658 -5.179 1.00 30.04 H new ATOM 0 HB2 TRP A 3 3.468 -3.370 -2.233 1.00 33.22 H new ATOM 0 HB3 TRP A 3 4.968 -3.090 -3.094 1.00 33.22 H new ATOM 0 HD1 TRP A 3 3.732 -0.610 -4.922 1.00 31.02 H new ATOM 0 HE1 TRP A 3 3.454 1.707 -3.803 1.00 24.51 H new ATOM 0 HE3 TRP A 3 3.728 -2.130 -0.043 1.00 51.40 H new ATOM 0 HZ2 TRP A 3 3.265 2.703 -1.181 1.00 14.15 H new ATOM 0 HZ3 TRP A 3 3.496 -0.429 1.724 1.00 74.50 H new ATOM 0 HH2 TRP A 3 3.261 1.954 1.160 1.00 41.11 H new ATOM 69 N GLY A 4 3.286 -5.343 -5.770 1.00 34.31 N ATOM 70 CA GLY A 4 3.773 -6.637 -6.210 1.00 64.23 C ATOM 71 C GLY A 4 4.809 -6.522 -7.311 1.00 61.31 C ATOM 72 O GLY A 4 5.080 -7.491 -8.021 1.00 10.11 O ATOM 0 H GLY A 4 2.495 -4.979 -6.302 1.00 34.31 H new ATOM 0 HA2 GLY A 4 4.206 -7.167 -5.361 1.00 64.23 H new ATOM 0 HA3 GLY A 4 2.934 -7.236 -6.565 1.00 64.23 H new ATOM 76 N TRP A 5 5.388 -5.336 -7.455 1.00 12.31 N ATOM 77 CA TRP A 5 6.399 -5.098 -8.479 1.00 54.41 C ATOM 78 C TRP A 5 7.759 -5.623 -8.034 1.00 11.21 C ATOM 79 O TRP A 5 8.351 -6.479 -8.693 1.00 10.22 O ATOM 80 CB TRP A 5 6.493 -3.604 -8.794 1.00 51.21 C ATOM 81 CG TRP A 5 5.173 -2.986 -9.143 1.00 12.34 C ATOM 82 CD1 TRP A 5 4.061 -3.632 -9.604 1.00 5.14 C ATOM 83 CD2 TRP A 5 4.827 -1.599 -9.060 1.00 5.31 C ATOM 84 NE1 TRP A 5 3.046 -2.730 -9.813 1.00 20.05 N ATOM 85 CE2 TRP A 5 3.490 -1.476 -9.486 1.00 23.24 C ATOM 86 CE3 TRP A 5 5.517 -0.449 -8.666 1.00 13.21 C ATOM 87 CZ2 TRP A 5 2.832 -0.250 -9.529 1.00 5.15 C ATOM 88 CZ3 TRP A 5 4.863 0.768 -8.709 1.00 74.33 C ATOM 89 CH2 TRP A 5 3.531 0.860 -9.137 1.00 64.42 C ATOM 0 H TRP A 5 5.175 -4.524 -6.876 1.00 12.31 H new ATOM 0 HA TRP A 5 6.101 -5.634 -9.380 1.00 54.41 H new ATOM 0 HB2 TRP A 5 6.913 -3.084 -7.933 1.00 51.21 H new ATOM 0 HB3 TRP A 5 7.185 -3.458 -9.623 1.00 51.21 H new ATOM 0 HD1 TRP A 5 3.990 -4.695 -9.778 1.00 5.14 H new ATOM 0 HE1 TRP A 5 2.113 -2.957 -10.156 1.00 20.05 H new ATOM 0 HE3 TRP A 5 6.543 -0.510 -8.334 1.00 13.21 H new ATOM 0 HZ2 TRP A 5 1.807 -0.177 -9.860 1.00 5.15 H new ATOM 0 HZ3 TRP A 5 5.387 1.663 -8.408 1.00 74.33 H new ATOM 0 HH2 TRP A 5 3.047 1.825 -9.158 1.00 64.42 H new ATOM 100 N LEU A 6 8.250 -5.106 -6.913 1.00 12.00 N ATOM 101 CA LEU A 6 9.542 -5.524 -6.379 1.00 53.24 C ATOM 102 C LEU A 6 9.473 -6.950 -5.842 1.00 5.41 C ATOM 103 O LEU A 6 10.478 -7.659 -5.807 1.00 63.25 O ATOM 104 CB LEU A 6 9.991 -4.570 -5.271 1.00 55.31 C ATOM 105 CG LEU A 6 9.794 -3.079 -5.548 1.00 53.14 C ATOM 106 CD1 LEU A 6 8.774 -2.487 -4.588 1.00 20.44 C ATOM 107 CD2 LEU A 6 11.119 -2.338 -5.445 1.00 52.24 C ATOM 0 H LEU A 6 7.773 -4.397 -6.356 1.00 12.00 H new ATOM 0 HA LEU A 6 10.269 -5.496 -7.190 1.00 53.24 H new ATOM 0 HB2 LEU A 6 9.450 -4.824 -4.359 1.00 55.31 H new ATOM 0 HB3 LEU A 6 11.049 -4.746 -5.074 1.00 55.31 H new ATOM 0 HG LEU A 6 9.415 -2.965 -6.563 1.00 53.14 H new ATOM 0 HD11 LEU A 6 8.647 -1.425 -4.801 1.00 20.44 H new ATOM 0 HD12 LEU A 6 7.819 -2.998 -4.711 1.00 20.44 H new ATOM 0 HD13 LEU A 6 9.123 -2.612 -3.563 1.00 20.44 H new ATOM 0 HD21 LEU A 6 10.960 -1.278 -5.645 1.00 52.24 H new ATOM 0 HD22 LEU A 6 11.527 -2.460 -4.442 1.00 52.24 H new ATOM 0 HD23 LEU A 6 11.820 -2.744 -6.174 1.00 52.24 H new ATOM 119 N ALA A 7 8.281 -7.363 -5.425 1.00 61.03 N ATOM 120 CA ALA A 7 8.081 -8.705 -4.894 1.00 32.43 C ATOM 121 C ALA A 7 8.256 -9.759 -5.982 1.00 50.34 C ATOM 122 O ALA A 7 8.659 -10.889 -5.707 1.00 4.45 O ATOM 123 CB ALA A 7 6.702 -8.822 -4.261 1.00 22.13 C ATOM 0 H ALA A 7 7.439 -6.787 -5.445 1.00 61.03 H new ATOM 0 HA ALA A 7 8.837 -8.882 -4.129 1.00 32.43 H new ATOM 0 HB1 ALA A 7 6.566 -9.830 -3.868 1.00 22.13 H new ATOM 0 HB2 ALA A 7 6.612 -8.101 -3.449 1.00 22.13 H new ATOM 0 HB3 ALA A 7 5.939 -8.619 -5.012 1.00 22.13 H new ATOM 129 N TRP A 8 7.950 -9.382 -7.218 1.00 52.43 N ATOM 130 CA TRP A 8 8.073 -10.295 -8.349 1.00 20.14 C ATOM 131 C TRP A 8 9.462 -10.206 -8.971 1.00 71.35 C ATOM 132 O TRP A 8 9.970 -11.184 -9.521 1.00 41.30 O ATOM 133 CB TRP A 8 7.008 -9.984 -9.401 1.00 53.41 C ATOM 134 CG TRP A 8 5.660 -10.548 -9.067 1.00 11.41 C ATOM 135 CD1 TRP A 8 4.993 -10.430 -7.881 1.00 4.13 C ATOM 136 CD2 TRP A 8 4.816 -11.319 -9.929 1.00 1.03 C ATOM 137 NE1 TRP A 8 3.786 -11.082 -7.953 1.00 51.23 N ATOM 138 CE2 TRP A 8 3.653 -11.635 -9.199 1.00 50.44 C ATOM 139 CE3 TRP A 8 4.929 -11.772 -11.246 1.00 13.01 C ATOM 140 CZ2 TRP A 8 2.613 -12.383 -9.745 1.00 1.14 C ATOM 141 CZ3 TRP A 8 3.896 -12.515 -11.785 1.00 51.24 C ATOM 142 CH2 TRP A 8 2.750 -12.814 -11.036 1.00 40.42 C ATOM 0 H TRP A 8 7.615 -8.450 -7.463 1.00 52.43 H new ATOM 0 HA TRP A 8 7.924 -11.311 -7.982 1.00 20.14 H new ATOM 0 HB2 TRP A 8 6.924 -8.903 -9.514 1.00 53.41 H new ATOM 0 HB3 TRP A 8 7.332 -10.381 -10.363 1.00 53.41 H new ATOM 0 HD1 TRP A 8 5.361 -9.902 -7.014 1.00 4.13 H new ATOM 0 HE1 TRP A 8 3.100 -11.144 -7.201 1.00 51.23 H new ATOM 0 HE3 TRP A 8 5.808 -11.546 -11.832 1.00 13.01 H new ATOM 0 HZ2 TRP A 8 1.729 -12.615 -9.169 1.00 1.14 H new ATOM 0 HZ3 TRP A 8 3.973 -12.872 -12.802 1.00 51.24 H new ATOM 0 HH2 TRP A 8 1.960 -13.396 -11.487 1.00 40.42 H new ATOM 153 N VAL A 9 10.072 -9.029 -8.882 1.00 53.51 N ATOM 154 CA VAL A 9 11.403 -8.813 -9.436 1.00 21.00 C ATOM 155 C VAL A 9 12.478 -9.404 -8.530 1.00 15.42 C ATOM 156 O VAL A 9 13.543 -9.808 -8.995 1.00 60.23 O ATOM 157 CB VAL A 9 11.689 -7.314 -9.643 1.00 51.20 C ATOM 158 CG1 VAL A 9 13.091 -7.109 -10.195 1.00 4.41 C ATOM 159 CG2 VAL A 9 10.649 -6.696 -10.565 1.00 54.11 C ATOM 0 H VAL A 9 9.665 -8.210 -8.431 1.00 53.51 H new ATOM 0 HA VAL A 9 11.429 -9.317 -10.402 1.00 21.00 H new ATOM 0 HB VAL A 9 11.628 -6.814 -8.677 1.00 51.20 H new ATOM 0 HG11 VAL A 9 13.275 -6.044 -10.335 1.00 4.41 H new ATOM 0 HG12 VAL A 9 13.821 -7.514 -9.494 1.00 4.41 H new ATOM 0 HG13 VAL A 9 13.184 -7.622 -11.152 1.00 4.41 H new ATOM 0 HG21 VAL A 9 10.866 -5.636 -10.700 1.00 54.11 H new ATOM 0 HG22 VAL A 9 10.676 -7.198 -11.532 1.00 54.11 H new ATOM 0 HG23 VAL A 9 9.659 -6.810 -10.124 1.00 54.11 H new ATOM 169 N ASP A 10 12.190 -9.450 -7.234 1.00 21.52 N ATOM 170 CA ASP A 10 13.131 -9.993 -6.261 1.00 62.50 C ATOM 171 C ASP A 10 13.594 -11.388 -6.672 1.00 54.10 C ATOM 172 O ASP A 10 14.780 -11.636 -6.890 1.00 75.23 O ATOM 173 CB ASP A 10 12.491 -10.043 -4.873 1.00 31.41 C ATOM 174 CG ASP A 10 13.009 -8.952 -3.957 1.00 20.33 C ATOM 175 OD1 ASP A 10 12.691 -7.770 -4.203 1.00 11.22 O ATOM 176 OD2 ASP A 10 13.732 -9.281 -2.993 1.00 52.01 O ATOM 0 H ASP A 10 11.313 -9.118 -6.833 1.00 21.52 H new ATOM 0 HA ASP A 10 14.000 -9.336 -6.228 1.00 62.50 H new ATOM 0 HB2 ASP A 10 11.410 -9.948 -4.971 1.00 31.41 H new ATOM 0 HB3 ASP A 10 12.686 -11.016 -4.421 1.00 31.41 H new ATOM 181 N PRO A 11 12.636 -12.321 -6.780 1.00 23.35 N ATOM 182 CA PRO A 11 12.921 -13.707 -7.164 1.00 44.22 C ATOM 183 C PRO A 11 13.341 -13.828 -8.625 1.00 74.23 C ATOM 184 O PRO A 11 13.966 -14.811 -9.022 1.00 35.42 O ATOM 185 CB PRO A 11 11.588 -14.422 -6.929 1.00 44.42 C ATOM 186 CG PRO A 11 10.558 -13.352 -7.052 1.00 63.41 C ATOM 187 CD PRO A 11 11.202 -12.096 -6.534 1.00 50.13 C ATOM 0 HA PRO A 11 13.750 -14.126 -6.594 1.00 44.22 H new ATOM 0 HB2 PRO A 11 11.428 -15.212 -7.663 1.00 44.42 H new ATOM 0 HB3 PRO A 11 11.558 -14.890 -5.945 1.00 44.42 H new ATOM 0 HG2 PRO A 11 10.243 -13.230 -8.089 1.00 63.41 H new ATOM 0 HG3 PRO A 11 9.667 -13.600 -6.475 1.00 63.41 H new ATOM 0 HD2 PRO A 11 10.838 -11.212 -7.058 1.00 50.13 H new ATOM 0 HD3 PRO A 11 10.995 -11.946 -5.474 1.00 50.13 H new ATOM 195 N ALA A 12 12.993 -12.822 -9.421 1.00 72.54 N ATOM 196 CA ALA A 12 13.336 -12.816 -10.838 1.00 75.01 C ATOM 197 C ALA A 12 14.823 -12.549 -11.042 1.00 11.31 C ATOM 198 O ALA A 12 15.507 -13.293 -11.746 1.00 15.43 O ATOM 199 CB ALA A 12 12.505 -11.778 -11.577 1.00 54.34 C ATOM 0 H ALA A 12 12.474 -12.001 -9.109 1.00 72.54 H new ATOM 0 HA ALA A 12 13.112 -13.802 -11.245 1.00 75.01 H new ATOM 0 HB1 ALA A 12 12.771 -11.784 -12.634 1.00 54.34 H new ATOM 0 HB2 ALA A 12 11.447 -12.015 -11.468 1.00 54.34 H new ATOM 0 HB3 ALA A 12 12.701 -10.790 -11.159 1.00 54.34 H new ATOM 205 N TYR A 13 15.318 -11.483 -10.423 1.00 12.21 N ATOM 206 CA TYR A 13 16.724 -11.116 -10.539 1.00 41.32 C ATOM 207 C TYR A 13 17.623 -12.226 -10.005 1.00 21.53 C ATOM 208 O TYR A 13 18.567 -12.650 -10.671 1.00 51.11 O ATOM 209 CB TYR A 13 16.998 -9.815 -9.783 1.00 15.33 C ATOM 210 CG TYR A 13 17.911 -8.864 -10.523 1.00 25.51 C ATOM 211 CD1 TYR A 13 19.290 -8.924 -10.357 1.00 54.11 C ATOM 212 CD2 TYR A 13 17.397 -7.908 -11.389 1.00 14.40 C ATOM 213 CE1 TYR A 13 20.128 -8.057 -11.031 1.00 21.22 C ATOM 214 CE2 TYR A 13 18.228 -7.038 -12.068 1.00 54.30 C ATOM 215 CZ TYR A 13 19.593 -7.116 -11.885 1.00 75.12 C ATOM 216 OH TYR A 13 20.425 -6.252 -12.559 1.00 54.23 O ATOM 0 H TYR A 13 14.766 -10.858 -9.836 1.00 12.21 H new ATOM 0 HA TYR A 13 16.948 -10.968 -11.596 1.00 41.32 H new ATOM 0 HB2 TYR A 13 16.051 -9.314 -9.584 1.00 15.33 H new ATOM 0 HB3 TYR A 13 17.442 -10.053 -8.816 1.00 15.33 H new ATOM 0 HD1 TYR A 13 19.713 -9.661 -9.690 1.00 54.11 H new ATOM 0 HD2 TYR A 13 16.329 -7.843 -11.534 1.00 14.40 H new ATOM 0 HE1 TYR A 13 21.197 -8.116 -10.890 1.00 21.22 H new ATOM 0 HE2 TYR A 13 17.811 -6.301 -12.738 1.00 54.30 H new ATOM 0 HH TYR A 13 19.889 -5.653 -13.120 1.00 54.23 H new ATOM 226 N GLU A 14 17.321 -12.694 -8.797 1.00 43.42 N ATOM 227 CA GLU A 14 18.102 -13.755 -8.173 1.00 31.15 C ATOM 228 C GLU A 14 18.119 -15.005 -9.048 1.00 31.13 C ATOM 229 O GLU A 14 19.062 -15.795 -9.003 1.00 44.24 O ATOM 230 CB GLU A 14 17.533 -14.093 -6.793 1.00 13.20 C ATOM 231 CG GLU A 14 16.232 -14.877 -6.846 1.00 63.04 C ATOM 232 CD GLU A 14 15.692 -15.205 -5.468 1.00 70.31 C ATOM 233 OE1 GLU A 14 15.936 -14.417 -4.531 1.00 53.43 O ATOM 234 OE2 GLU A 14 15.025 -16.252 -5.327 1.00 12.31 O ATOM 0 H GLU A 14 16.542 -12.355 -8.232 1.00 43.42 H new ATOM 0 HA GLU A 14 19.126 -13.398 -8.059 1.00 31.15 H new ATOM 0 HB2 GLU A 14 18.272 -14.669 -6.236 1.00 13.20 H new ATOM 0 HB3 GLU A 14 17.368 -13.168 -6.241 1.00 13.20 H new ATOM 0 HG2 GLU A 14 15.488 -14.302 -7.396 1.00 63.04 H new ATOM 0 HG3 GLU A 14 16.392 -15.802 -7.399 1.00 63.04 H new ATOM 241 N PHE A 15 17.068 -15.178 -9.842 1.00 71.04 N ATOM 242 CA PHE A 15 16.960 -16.332 -10.727 1.00 62.22 C ATOM 243 C PHE A 15 17.963 -16.234 -11.874 1.00 35.15 C ATOM 244 O PHE A 15 18.622 -17.214 -12.221 1.00 72.31 O ATOM 245 CB PHE A 15 15.540 -16.443 -11.285 1.00 33.21 C ATOM 246 CG PHE A 15 15.301 -17.700 -12.072 1.00 22.23 C ATOM 247 CD1 PHE A 15 14.995 -18.888 -11.428 1.00 71.41 C ATOM 248 CD2 PHE A 15 15.383 -17.693 -13.455 1.00 33.52 C ATOM 249 CE1 PHE A 15 14.776 -20.047 -12.150 1.00 13.52 C ATOM 250 CE2 PHE A 15 15.164 -18.849 -14.182 1.00 1.51 C ATOM 251 CZ PHE A 15 14.859 -20.026 -13.528 1.00 62.44 C ATOM 0 H PHE A 15 16.279 -14.534 -9.891 1.00 71.04 H new ATOM 0 HA PHE A 15 17.185 -17.226 -10.146 1.00 62.22 H new ATOM 0 HB2 PHE A 15 14.830 -16.400 -10.459 1.00 33.21 H new ATOM 0 HB3 PHE A 15 15.340 -15.582 -11.922 1.00 33.21 H new ATOM 0 HD1 PHE A 15 14.927 -18.909 -10.350 1.00 71.41 H new ATOM 0 HD2 PHE A 15 15.621 -16.775 -13.971 1.00 33.52 H new ATOM 0 HE1 PHE A 15 14.540 -20.967 -11.637 1.00 13.52 H new ATOM 0 HE2 PHE A 15 15.231 -18.831 -15.260 1.00 1.51 H new ATOM 0 HZ PHE A 15 14.686 -20.929 -14.094 1.00 62.44 H new ATOM 261 N ILE A 16 18.071 -15.045 -12.457 1.00 33.13 N ATOM 262 CA ILE A 16 18.992 -14.818 -13.563 1.00 62.41 C ATOM 263 C ILE A 16 20.440 -14.986 -13.116 1.00 23.44 C ATOM 264 O ILE A 16 21.317 -15.308 -13.918 1.00 53.23 O ATOM 265 CB ILE A 16 18.813 -13.413 -14.166 1.00 52.32 C ATOM 266 CG1 ILE A 16 17.356 -13.194 -14.582 1.00 25.25 C ATOM 267 CG2 ILE A 16 19.743 -13.224 -15.356 1.00 35.15 C ATOM 268 CD1 ILE A 16 16.870 -14.181 -15.619 1.00 74.15 C ATOM 0 H ILE A 16 17.532 -14.224 -12.182 1.00 33.13 H new ATOM 0 HA ILE A 16 18.760 -15.563 -14.324 1.00 62.41 H new ATOM 0 HB ILE A 16 19.070 -12.673 -13.408 1.00 52.32 H new ATOM 0 HG12 ILE A 16 16.720 -13.264 -13.699 1.00 25.25 H new ATOM 0 HG13 ILE A 16 17.247 -12.183 -14.975 1.00 25.25 H new ATOM 0 HG21 ILE A 16 19.604 -12.226 -15.771 1.00 35.15 H new ATOM 0 HG22 ILE A 16 20.777 -13.342 -15.032 1.00 35.15 H new ATOM 0 HG23 ILE A 16 19.515 -13.969 -16.118 1.00 35.15 H new ATOM 0 HD11 ILE A 16 15.830 -13.966 -15.866 1.00 74.15 H new ATOM 0 HD12 ILE A 16 17.482 -14.096 -16.517 1.00 74.15 H new ATOM 0 HD13 ILE A 16 16.947 -15.193 -15.222 1.00 74.15 H new ATOM 280 N LYS A 17 20.685 -14.768 -11.828 1.00 32.51 N ATOM 281 CA LYS A 17 22.026 -14.898 -11.271 1.00 30.33 C ATOM 282 C LYS A 17 22.535 -16.330 -11.405 1.00 73.11 C ATOM 283 O LYS A 17 23.737 -16.563 -11.523 1.00 72.40 O ATOM 284 CB LYS A 17 22.032 -14.480 -9.799 1.00 14.13 C ATOM 285 CG LYS A 17 21.975 -12.976 -9.594 1.00 11.04 C ATOM 286 CD LYS A 17 23.360 -12.389 -9.381 1.00 64.43 C ATOM 287 CE LYS A 17 23.528 -11.072 -10.124 1.00 31.54 C ATOM 288 NZ LYS A 17 23.998 -9.984 -9.223 1.00 2.12 N ATOM 0 H LYS A 17 19.971 -14.500 -11.150 1.00 32.51 H new ATOM 0 HA LYS A 17 22.690 -14.241 -11.832 1.00 30.33 H new ATOM 0 HB2 LYS A 17 21.181 -14.939 -9.296 1.00 14.13 H new ATOM 0 HB3 LYS A 17 22.932 -14.869 -9.323 1.00 14.13 H new ATOM 0 HG2 LYS A 17 21.510 -12.507 -10.461 1.00 11.04 H new ATOM 0 HG3 LYS A 17 21.346 -12.749 -8.733 1.00 11.04 H new ATOM 0 HD2 LYS A 17 23.529 -12.231 -8.316 1.00 64.43 H new ATOM 0 HD3 LYS A 17 24.114 -13.099 -9.722 1.00 64.43 H new ATOM 0 HE2 LYS A 17 24.241 -11.203 -10.938 1.00 31.54 H new ATOM 0 HE3 LYS A 17 22.578 -10.785 -10.575 1.00 31.54 H new ATOM 0 HZ1 LYS A 17 24.100 -9.103 -9.766 1.00 2.12 H new ATOM 0 HZ2 LYS A 17 23.306 -9.842 -8.460 1.00 2.12 H new ATOM 0 HZ3 LYS A 17 24.917 -10.246 -8.812 1.00 2.12 H new ATOM 302 N GLY A 18 21.611 -17.286 -11.388 1.00 14.01 N ATOM 303 CA GLY A 18 21.986 -18.683 -11.510 1.00 54.41 C ATOM 304 C GLY A 18 22.032 -19.146 -12.952 1.00 72.45 C ATOM 305 O GLY A 18 22.896 -19.937 -13.331 1.00 24.24 O ATOM 0 H GLY A 18 20.610 -17.118 -11.292 1.00 14.01 H new ATOM 0 HA2 GLY A 18 22.963 -18.835 -11.051 1.00 54.41 H new ATOM 0 HA3 GLY A 18 21.275 -19.297 -10.957 1.00 54.41 H new ATOM 309 N PHE A 19 21.098 -18.655 -13.761 1.00 22.15 N ATOM 310 CA PHE A 19 21.034 -19.026 -15.169 1.00 61.14 C ATOM 311 C PHE A 19 22.240 -18.484 -15.930 1.00 43.51 C ATOM 312 O PHE A 19 22.691 -19.079 -16.907 1.00 61.45 O ATOM 313 CB PHE A 19 19.742 -18.501 -15.799 1.00 32.35 C ATOM 314 CG PHE A 19 18.845 -19.587 -16.320 1.00 33.42 C ATOM 315 CD1 PHE A 19 18.330 -20.549 -15.465 1.00 11.41 C ATOM 316 CD2 PHE A 19 18.516 -19.647 -17.664 1.00 51.24 C ATOM 317 CE1 PHE A 19 17.505 -21.549 -15.942 1.00 71.52 C ATOM 318 CE2 PHE A 19 17.691 -20.645 -18.147 1.00 71.24 C ATOM 319 CZ PHE A 19 17.184 -21.597 -17.285 1.00 30.12 C ATOM 0 H PHE A 19 20.375 -17.999 -13.465 1.00 22.15 H new ATOM 0 HA PHE A 19 21.045 -20.114 -15.232 1.00 61.14 H new ATOM 0 HB2 PHE A 19 19.198 -17.915 -15.058 1.00 32.35 H new ATOM 0 HB3 PHE A 19 19.994 -17.826 -16.617 1.00 32.35 H new ATOM 0 HD1 PHE A 19 18.577 -20.516 -14.414 1.00 11.41 H new ATOM 0 HD2 PHE A 19 18.909 -18.905 -18.343 1.00 51.24 H new ATOM 0 HE1 PHE A 19 17.111 -22.293 -15.265 1.00 71.52 H new ATOM 0 HE2 PHE A 19 17.443 -20.680 -19.198 1.00 71.24 H new ATOM 0 HZ PHE A 19 16.538 -22.377 -17.660 1.00 30.12 H new