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 -1.925 -3.314 -5.007 1.00 23.43 N ATOM 24 CA LYS A 2 -1.492 -4.703 -4.907 1.00 64.13 C ATOM 25 C LYS A 2 0.022 -4.790 -4.738 1.00 72.31 C ATOM 26 O LYS A 2 0.519 -5.540 -3.898 1.00 5.54 O ATOM 27 CB LYS A 2 -1.922 -5.484 -6.151 1.00 51.53 C ATOM 28 CG LYS A 2 -3.429 -5.584 -6.315 1.00 22.31 C ATOM 29 CD LYS A 2 -3.836 -5.522 -7.777 1.00 74.24 C ATOM 30 CE LYS A 2 -3.486 -6.809 -8.509 1.00 4.22 C ATOM 31 NZ LYS A 2 -2.377 -6.609 -9.483 1.00 1.43 N ATOM 0 HA LYS A 2 -1.964 -5.142 -4.028 1.00 64.13 H new ATOM 0 HB2 LYS A 2 -1.500 -5.005 -7.034 1.00 51.53 H new ATOM 0 HB3 LYS A 2 -1.503 -6.489 -6.102 1.00 51.53 H new ATOM 0 HG2 LYS A 2 -3.782 -6.518 -5.877 1.00 22.31 H new ATOM 0 HG3 LYS A 2 -3.910 -4.773 -5.768 1.00 22.31 H new ATOM 0 HD2 LYS A 2 -4.908 -5.341 -7.850 1.00 74.24 H new ATOM 0 HD3 LYS A 2 -3.337 -4.681 -8.259 1.00 74.24 H new ATOM 0 HE2 LYS A 2 -3.200 -7.572 -7.785 1.00 4.22 H new ATOM 0 HE3 LYS A 2 -4.367 -7.180 -9.033 1.00 4.22 H new ATOM 0 HZ1 LYS A 2 -2.168 -7.509 -9.961 1.00 1.43 H new ATOM 0 HZ2 LYS A 2 -2.659 -5.899 -10.189 1.00 1.43 H new ATOM 0 HZ3 LYS A 2 -1.528 -6.279 -8.980 1.00 1.43 H new ATOM 45 N TRP A 3 0.747 -4.019 -5.540 1.00 23.40 N ATOM 46 CA TRP A 3 2.204 -4.009 -5.477 1.00 64.12 C ATOM 47 C TRP A 3 2.767 -5.415 -5.658 1.00 0.35 C ATOM 48 O TRP A 3 3.588 -5.871 -4.863 1.00 71.52 O ATOM 49 CB TRP A 3 2.674 -3.426 -4.144 1.00 12.35 C ATOM 50 CG TRP A 3 2.584 -1.931 -4.085 1.00 14.25 C ATOM 51 CD1 TRP A 3 2.749 -1.058 -5.122 1.00 21.11 C ATOM 52 CD2 TRP A 3 2.308 -1.134 -2.927 1.00 43.13 C ATOM 53 NE1 TRP A 3 2.593 0.233 -4.679 1.00 43.42 N ATOM 54 CE2 TRP A 3 2.321 0.214 -3.337 1.00 24.22 C ATOM 55 CE3 TRP A 3 2.050 -1.428 -1.586 1.00 0.43 C ATOM 56 CZ2 TRP A 3 2.087 1.263 -2.452 1.00 24.23 C ATOM 57 CZ3 TRP A 3 1.818 -0.385 -0.708 1.00 63.44 C ATOM 58 CH2 TRP A 3 1.837 0.946 -1.144 1.00 44.30 C ATOM 0 H TRP A 3 0.350 -3.393 -6.241 1.00 23.40 H new ATOM 0 HA TRP A 3 2.573 -3.383 -6.289 1.00 64.12 H new ATOM 0 HB2 TRP A 3 2.075 -3.851 -3.338 1.00 12.35 H new ATOM 0 HB3 TRP A 3 3.706 -3.728 -3.967 1.00 12.35 H new ATOM 0 HD1 TRP A 3 2.970 -1.341 -6.141 1.00 21.11 H new ATOM 0 HE1 TRP A 3 2.668 1.070 -5.256 1.00 43.42 H new ATOM 0 HE3 TRP A 3 2.032 -2.451 -1.241 1.00 0.43 H new ATOM 0 HZ2 TRP A 3 2.102 2.290 -2.786 1.00 24.23 H new ATOM 0 HZ3 TRP A 3 1.619 -0.600 0.331 1.00 63.44 H new ATOM 0 HH2 TRP A 3 1.651 1.738 -0.434 1.00 44.30 H new ATOM 69 N GLY A 4 2.320 -6.097 -6.708 1.00 11.41 N ATOM 70 CA GLY A 4 2.790 -7.444 -6.973 1.00 3.43 C ATOM 71 C GLY A 4 3.985 -7.468 -7.906 1.00 12.43 C ATOM 72 O GLY A 4 4.304 -8.503 -8.490 1.00 35.21 O ATOM 0 H GLY A 4 1.641 -5.740 -7.380 1.00 11.41 H new ATOM 0 HA2 GLY A 4 3.058 -7.924 -6.032 1.00 3.43 H new ATOM 0 HA3 GLY A 4 1.980 -8.029 -7.409 1.00 3.43 H new ATOM 76 N TRP A 5 4.646 -6.324 -8.047 1.00 74.52 N ATOM 77 CA TRP A 5 5.811 -6.218 -8.918 1.00 20.32 C ATOM 78 C TRP A 5 7.055 -6.773 -8.232 1.00 72.15 C ATOM 79 O TRP A 5 7.685 -7.708 -8.729 1.00 51.34 O ATOM 80 CB TRP A 5 6.042 -4.761 -9.319 1.00 42.44 C ATOM 81 CG TRP A 5 4.829 -4.108 -9.911 1.00 5.13 C ATOM 82 CD1 TRP A 5 3.762 -4.733 -10.490 1.00 25.30 C ATOM 83 CD2 TRP A 5 4.561 -2.703 -9.982 1.00 61.41 C ATOM 84 NE1 TRP A 5 2.847 -3.802 -10.917 1.00 51.01 N ATOM 85 CE2 TRP A 5 3.313 -2.549 -10.617 1.00 31.55 C ATOM 86 CE3 TRP A 5 5.252 -1.561 -9.570 1.00 65.00 C ATOM 87 CZ2 TRP A 5 2.745 -1.299 -10.848 1.00 61.53 C ATOM 88 CZ3 TRP A 5 4.688 -0.321 -9.801 1.00 72.11 C ATOM 89 CH2 TRP A 5 3.444 -0.198 -10.435 1.00 30.15 C ATOM 0 H TRP A 5 4.395 -5.458 -7.570 1.00 74.52 H new ATOM 0 HA TRP A 5 5.619 -6.808 -9.814 1.00 20.32 H new ATOM 0 HB2 TRP A 5 6.358 -4.196 -8.442 1.00 42.44 H new ATOM 0 HB3 TRP A 5 6.859 -4.715 -10.039 1.00 42.44 H new ATOM 0 HD1 TRP A 5 3.653 -5.802 -10.597 1.00 25.30 H new ATOM 0 HE1 TRP A 5 1.963 -4.010 -11.382 1.00 51.01 H new ATOM 0 HE3 TRP A 5 6.210 -1.646 -9.079 1.00 65.00 H new ATOM 0 HZ2 TRP A 5 1.786 -1.202 -11.336 1.00 61.53 H new ATOM 0 HZ3 TRP A 5 5.215 0.568 -9.488 1.00 72.11 H new ATOM 0 HH2 TRP A 5 3.029 0.785 -10.601 1.00 30.15 H new ATOM 100 N LEU A 6 7.404 -6.193 -7.090 1.00 13.05 N ATOM 101 CA LEU A 6 8.573 -6.630 -6.335 1.00 63.33 C ATOM 102 C LEU A 6 8.398 -8.062 -5.840 1.00 72.43 C ATOM 103 O LEU A 6 9.375 -8.778 -5.621 1.00 53.11 O ATOM 104 CB LEU A 6 8.819 -5.695 -5.150 1.00 20.32 C ATOM 105 CG LEU A 6 9.073 -4.227 -5.494 1.00 73.32 C ATOM 106 CD1 LEU A 6 7.849 -3.384 -5.172 1.00 75.33 C ATOM 107 CD2 LEU A 6 10.292 -3.707 -4.747 1.00 61.20 C ATOM 0 H LEU A 6 6.894 -5.418 -6.666 1.00 13.05 H new ATOM 0 HA LEU A 6 9.436 -6.598 -7.000 1.00 63.33 H new ATOM 0 HB2 LEU A 6 7.956 -5.748 -4.486 1.00 20.32 H new ATOM 0 HB3 LEU A 6 9.676 -6.069 -4.589 1.00 20.32 H new ATOM 0 HG LEU A 6 9.269 -4.153 -6.564 1.00 73.32 H new ATOM 0 HD11 LEU A 6 8.048 -2.342 -5.423 1.00 75.33 H new ATOM 0 HD12 LEU A 6 6.998 -3.741 -5.753 1.00 75.33 H new ATOM 0 HD13 LEU A 6 7.622 -3.464 -4.109 1.00 75.33 H new ATOM 0 HD21 LEU A 6 10.457 -2.661 -5.004 1.00 61.20 H new ATOM 0 HD22 LEU A 6 10.126 -3.795 -3.673 1.00 61.20 H new ATOM 0 HD23 LEU A 6 11.168 -4.292 -5.027 1.00 61.20 H new ATOM 119 N ALA A 7 7.146 -8.474 -5.668 1.00 70.33 N ATOM 120 CA ALA A 7 6.842 -9.822 -5.204 1.00 23.04 C ATOM 121 C ALA A 7 7.273 -10.866 -6.228 1.00 74.14 C ATOM 122 O ALA A 7 7.594 -12.001 -5.875 1.00 14.30 O ATOM 123 CB ALA A 7 5.356 -9.955 -4.904 1.00 45.30 C ATOM 0 H ALA A 7 6.326 -7.893 -5.843 1.00 70.33 H new ATOM 0 HA ALA A 7 7.403 -9.999 -4.287 1.00 23.04 H new ATOM 0 HB1 ALA A 7 5.144 -10.967 -4.559 1.00 45.30 H new ATOM 0 HB2 ALA A 7 5.076 -9.241 -4.130 1.00 45.30 H new ATOM 0 HB3 ALA A 7 4.783 -9.753 -5.809 1.00 45.30 H new ATOM 129 N TRP A 8 7.276 -10.476 -7.498 1.00 10.43 N ATOM 130 CA TRP A 8 7.666 -11.379 -8.574 1.00 64.20 C ATOM 131 C TRP A 8 9.164 -11.286 -8.847 1.00 33.45 C ATOM 132 O TRP A 8 9.781 -12.246 -9.308 1.00 61.04 O ATOM 133 CB TRP A 8 6.883 -11.057 -9.848 1.00 32.05 C ATOM 134 CG TRP A 8 5.490 -11.611 -9.844 1.00 61.01 C ATOM 135 CD1 TRP A 8 4.619 -11.632 -8.793 1.00 10.04 C ATOM 136 CD2 TRP A 8 4.810 -12.226 -10.944 1.00 13.33 C ATOM 137 NE1 TRP A 8 3.438 -12.223 -9.172 1.00 51.33 N ATOM 138 CE2 TRP A 8 3.529 -12.595 -10.487 1.00 41.24 C ATOM 139 CE3 TRP A 8 5.157 -12.498 -12.270 1.00 34.33 C ATOM 140 CZ2 TRP A 8 2.598 -13.222 -11.311 1.00 22.52 C ATOM 141 CZ3 TRP A 8 4.232 -13.122 -13.085 1.00 54.45 C ATOM 142 CH2 TRP A 8 2.965 -13.477 -12.604 1.00 74.44 C ATOM 0 H TRP A 8 7.013 -9.540 -7.807 1.00 10.43 H new ATOM 0 HA TRP A 8 7.434 -12.397 -8.261 1.00 64.20 H new ATOM 0 HB2 TRP A 8 6.836 -9.975 -9.974 1.00 32.05 H new ATOM 0 HB3 TRP A 8 7.422 -11.455 -10.708 1.00 32.05 H new ATOM 0 HD1 TRP A 8 4.828 -11.241 -7.808 1.00 10.04 H new ATOM 0 HE1 TRP A 8 2.625 -12.362 -8.571 1.00 51.33 H new ATOM 0 HE3 TRP A 8 6.130 -12.226 -12.651 1.00 34.33 H new ATOM 0 HZ2 TRP A 8 1.621 -13.497 -10.942 1.00 22.52 H new ATOM 0 HZ3 TRP A 8 4.490 -13.340 -14.111 1.00 54.45 H new ATOM 0 HH2 TRP A 8 2.264 -13.962 -13.267 1.00 74.44 H new ATOM 153 N VAL A 9 9.743 -10.125 -8.558 1.00 33.25 N ATOM 154 CA VAL A 9 11.169 -9.908 -8.770 1.00 74.14 C ATOM 155 C VAL A 9 11.998 -10.629 -7.713 1.00 40.44 C ATOM 156 O VAL A 9 13.158 -10.969 -7.946 1.00 2.24 O ATOM 157 CB VAL A 9 11.518 -8.408 -8.747 1.00 33.14 C ATOM 158 CG1 VAL A 9 13.012 -8.204 -8.946 1.00 32.23 C ATOM 159 CG2 VAL A 9 10.723 -7.660 -9.806 1.00 42.22 C ATOM 0 H VAL A 9 9.246 -9.320 -8.176 1.00 33.25 H new ATOM 0 HA VAL A 9 11.408 -10.313 -9.753 1.00 74.14 H new ATOM 0 HB VAL A 9 11.248 -8.005 -7.771 1.00 33.14 H new ATOM 0 HG11 VAL A 9 13.239 -7.138 -8.927 1.00 32.23 H new ATOM 0 HG12 VAL A 9 13.557 -8.706 -8.147 1.00 32.23 H new ATOM 0 HG13 VAL A 9 13.311 -8.622 -9.907 1.00 32.23 H new ATOM 0 HG21 VAL A 9 10.982 -6.602 -9.776 1.00 42.22 H new ATOM 0 HG22 VAL A 9 10.959 -8.063 -10.791 1.00 42.22 H new ATOM 0 HG23 VAL A 9 9.657 -7.778 -9.612 1.00 42.22 H new ATOM 169 N ASP A 10 11.395 -10.858 -6.552 1.00 64.51 N ATOM 170 CA ASP A 10 12.078 -11.541 -5.458 1.00 54.55 C ATOM 171 C ASP A 10 12.510 -12.942 -5.878 1.00 32.24 C ATOM 172 O ASP A 10 13.694 -13.279 -5.877 1.00 31.50 O ATOM 173 CB ASP A 10 11.168 -11.619 -4.232 1.00 33.54 C ATOM 174 CG ASP A 10 11.610 -10.686 -3.122 1.00 31.12 C ATOM 175 OD1 ASP A 10 12.738 -10.860 -2.614 1.00 35.34 O ATOM 176 OD2 ASP A 10 10.829 -9.781 -2.762 1.00 52.21 O ATOM 0 H ASP A 10 10.436 -10.581 -6.343 1.00 64.51 H new ATOM 0 HA ASP A 10 12.969 -10.968 -5.203 1.00 54.55 H new ATOM 0 HB2 ASP A 10 10.147 -11.373 -4.525 1.00 33.54 H new ATOM 0 HB3 ASP A 10 11.154 -12.643 -3.858 1.00 33.54 H new ATOM 181 N PRO A 11 11.528 -13.780 -6.244 1.00 2.25 N ATOM 182 CA PRO A 11 11.783 -15.159 -6.671 1.00 54.32 C ATOM 183 C PRO A 11 12.479 -15.226 -8.026 1.00 73.32 C ATOM 184 O PRO A 11 13.195 -16.183 -8.319 1.00 70.04 O ATOM 185 CB PRO A 11 10.381 -15.767 -6.759 1.00 73.12 C ATOM 186 CG PRO A 11 9.478 -14.606 -6.999 1.00 23.22 C ATOM 187 CD PRO A 11 10.094 -13.445 -6.268 1.00 64.24 C ATOM 0 HA PRO A 11 12.447 -15.683 -5.984 1.00 54.32 H new ATOM 0 HB2 PRO A 11 10.315 -16.494 -7.569 1.00 73.12 H new ATOM 0 HB3 PRO A 11 10.118 -16.290 -5.839 1.00 73.12 H new ATOM 0 HG2 PRO A 11 9.390 -14.394 -8.065 1.00 23.22 H new ATOM 0 HG3 PRO A 11 8.473 -14.810 -6.630 1.00 23.22 H new ATOM 0 HD2 PRO A 11 9.910 -12.502 -6.783 1.00 64.24 H new ATOM 0 HD3 PRO A 11 9.688 -13.343 -5.262 1.00 64.24 H new ATOM 195 N ALA A 12 12.264 -14.205 -8.848 1.00 54.44 N ATOM 196 CA ALA A 12 12.873 -14.147 -10.171 1.00 74.54 C ATOM 197 C ALA A 12 14.362 -13.834 -10.077 1.00 60.31 C ATOM 198 O ALA A 12 15.192 -14.536 -10.656 1.00 53.23 O ATOM 199 CB ALA A 12 12.167 -13.111 -11.033 1.00 52.10 C ATOM 0 H ALA A 12 11.672 -13.406 -8.621 1.00 54.44 H new ATOM 0 HA ALA A 12 12.763 -15.126 -10.637 1.00 74.54 H new ATOM 0 HB1 ALA A 12 12.633 -13.079 -12.018 1.00 52.10 H new ATOM 0 HB2 ALA A 12 11.116 -13.380 -11.137 1.00 52.10 H new ATOM 0 HB3 ALA A 12 12.246 -12.131 -10.562 1.00 52.10 H new ATOM 205 N TYR A 13 14.694 -12.777 -9.345 1.00 21.02 N ATOM 206 CA TYR A 13 16.084 -12.369 -9.177 1.00 71.25 C ATOM 207 C TYR A 13 16.902 -13.479 -8.524 1.00 3.50 C ATOM 208 O TYR A 13 17.992 -13.815 -8.987 1.00 35.42 O ATOM 209 CB TYR A 13 16.166 -11.096 -8.334 1.00 54.53 C ATOM 210 CG TYR A 13 17.422 -10.289 -8.576 1.00 15.01 C ATOM 211 CD1 TYR A 13 18.598 -10.578 -7.894 1.00 54.45 C ATOM 212 CD2 TYR A 13 17.432 -9.238 -9.485 1.00 20.05 C ATOM 213 CE1 TYR A 13 19.747 -9.843 -8.111 1.00 64.03 C ATOM 214 CE2 TYR A 13 18.577 -8.499 -9.709 1.00 25.12 C ATOM 215 CZ TYR A 13 19.732 -8.805 -9.020 1.00 24.33 C ATOM 216 OH TYR A 13 20.875 -8.071 -9.239 1.00 41.33 O ATOM 0 H TYR A 13 14.020 -12.187 -8.858 1.00 21.02 H new ATOM 0 HA TYR A 13 16.499 -12.169 -10.165 1.00 71.25 H new ATOM 0 HB2 TYR A 13 15.297 -10.473 -8.547 1.00 54.53 H new ATOM 0 HB3 TYR A 13 16.115 -11.365 -7.279 1.00 54.53 H new ATOM 0 HD1 TYR A 13 18.614 -11.391 -7.183 1.00 54.45 H new ATOM 0 HD2 TYR A 13 16.529 -8.995 -10.025 1.00 20.05 H new ATOM 0 HE1 TYR A 13 20.653 -10.079 -7.572 1.00 64.03 H new ATOM 0 HE2 TYR A 13 18.568 -7.686 -10.420 1.00 25.12 H new ATOM 0 HH TYR A 13 20.696 -7.379 -9.909 1.00 41.33 H new ATOM 226 N GLU A 14 16.368 -14.042 -7.445 1.00 73.32 N ATOM 227 CA GLU A 14 17.048 -15.114 -6.727 1.00 43.34 C ATOM 228 C GLU A 14 17.260 -16.325 -7.631 1.00 33.21 C ATOM 229 O GLU A 14 18.187 -17.110 -7.429 1.00 51.34 O ATOM 230 CB GLU A 14 16.244 -15.520 -5.491 1.00 21.23 C ATOM 231 CG GLU A 14 14.980 -16.298 -5.815 1.00 54.44 C ATOM 232 CD GLU A 14 14.251 -16.772 -4.573 1.00 10.51 C ATOM 233 OE1 GLU A 14 14.519 -16.223 -3.483 1.00 62.32 O ATOM 234 OE2 GLU A 14 13.413 -17.690 -4.690 1.00 23.13 O ATOM 0 H GLU A 14 15.467 -13.774 -7.049 1.00 73.32 H new ATOM 0 HA GLU A 14 18.023 -14.744 -6.411 1.00 43.34 H new ATOM 0 HB2 GLU A 14 16.875 -16.124 -4.840 1.00 21.23 H new ATOM 0 HB3 GLU A 14 15.975 -14.624 -4.932 1.00 21.23 H new ATOM 0 HG2 GLU A 14 14.313 -15.670 -6.406 1.00 54.44 H new ATOM 0 HG3 GLU A 14 15.236 -17.159 -6.432 1.00 54.44 H new ATOM 241 N PHE A 15 16.393 -16.471 -8.627 1.00 75.42 N ATOM 242 CA PHE A 15 16.482 -17.588 -9.561 1.00 43.43 C ATOM 243 C PHE A 15 17.673 -17.416 -10.501 1.00 35.34 C ATOM 244 O PHE A 15 18.443 -18.352 -10.720 1.00 50.51 O ATOM 245 CB PHE A 15 15.191 -17.706 -10.373 1.00 34.11 C ATOM 246 CG PHE A 15 14.505 -19.034 -10.218 1.00 40.51 C ATOM 247 CD1 PHE A 15 13.629 -19.258 -9.168 1.00 4.40 C ATOM 248 CD2 PHE A 15 14.737 -20.057 -11.122 1.00 73.54 C ATOM 249 CE1 PHE A 15 12.997 -20.478 -9.023 1.00 15.23 C ATOM 250 CE2 PHE A 15 14.107 -21.279 -10.982 1.00 75.55 C ATOM 251 CZ PHE A 15 13.236 -21.490 -9.931 1.00 23.43 C ATOM 0 H PHE A 15 15.621 -15.830 -8.809 1.00 75.42 H new ATOM 0 HA PHE A 15 16.625 -18.502 -8.984 1.00 43.43 H new ATOM 0 HB2 PHE A 15 14.506 -16.914 -10.069 1.00 34.11 H new ATOM 0 HB3 PHE A 15 15.418 -17.544 -11.427 1.00 34.11 H new ATOM 0 HD1 PHE A 15 13.438 -18.470 -8.455 1.00 4.40 H new ATOM 0 HD2 PHE A 15 15.418 -19.898 -11.945 1.00 73.54 H new ATOM 0 HE1 PHE A 15 12.317 -20.640 -8.200 1.00 15.23 H new ATOM 0 HE2 PHE A 15 14.296 -22.069 -11.694 1.00 75.55 H new ATOM 0 HZ PHE A 15 12.743 -22.444 -9.820 1.00 23.43 H new ATOM 261 N ILE A 16 17.815 -16.216 -11.052 1.00 42.02 N ATOM 262 CA ILE A 16 18.911 -15.922 -11.967 1.00 41.32 C ATOM 263 C ILE A 16 20.258 -16.002 -11.256 1.00 74.42 C ATOM 264 O ILE A 16 21.288 -16.258 -11.880 1.00 73.32 O ATOM 265 CB ILE A 16 18.759 -14.525 -12.597 1.00 52.51 C ATOM 266 CG1 ILE A 16 17.372 -14.373 -13.226 1.00 0.15 C ATOM 267 CG2 ILE A 16 19.845 -14.291 -13.636 1.00 5.53 C ATOM 268 CD1 ILE A 16 17.069 -15.415 -14.279 1.00 40.25 C ATOM 0 H ILE A 16 17.186 -15.432 -10.881 1.00 42.02 H new ATOM 0 HA ILE A 16 18.874 -16.674 -12.755 1.00 41.32 H new ATOM 0 HB ILE A 16 18.866 -13.776 -11.812 1.00 52.51 H new ATOM 0 HG12 ILE A 16 16.618 -14.431 -12.441 1.00 0.15 H new ATOM 0 HG13 ILE A 16 17.291 -13.382 -13.673 1.00 0.15 H new ATOM 0 HG21 ILE A 16 19.724 -13.299 -14.072 1.00 5.53 H new ATOM 0 HG22 ILE A 16 20.824 -14.362 -13.162 1.00 5.53 H new ATOM 0 HG23 ILE A 16 19.767 -15.044 -14.420 1.00 5.53 H new ATOM 0 HD11 ILE A 16 16.070 -15.246 -14.681 1.00 40.25 H new ATOM 0 HD12 ILE A 16 17.801 -15.343 -15.083 1.00 40.25 H new ATOM 0 HD13 ILE A 16 17.117 -16.408 -13.832 1.00 40.25 H new ATOM 280 N LYS A 17 20.242 -15.784 -9.946 1.00 24.24 N ATOM 281 CA LYS A 17 21.461 -15.835 -9.147 1.00 22.02 C ATOM 282 C LYS A 17 22.132 -17.200 -9.264 1.00 11.02 C ATOM 283 O LYS A 17 23.329 -17.337 -9.018 1.00 25.12 O ATOM 284 CB LYS A 17 21.147 -15.533 -7.680 1.00 31.42 C ATOM 285 CG LYS A 17 20.971 -14.053 -7.387 1.00 71.42 C ATOM 286 CD LYS A 17 22.082 -13.525 -6.495 1.00 70.33 C ATOM 287 CE LYS A 17 22.104 -12.005 -6.473 1.00 52.43 C ATOM 288 NZ LYS A 17 22.917 -11.478 -5.343 1.00 5.12 N ATOM 0 H LYS A 17 19.398 -15.570 -9.414 1.00 24.24 H new ATOM 0 HA LYS A 17 22.147 -15.079 -9.528 1.00 22.02 H new ATOM 0 HB2 LYS A 17 20.237 -16.062 -7.396 1.00 31.42 H new ATOM 0 HB3 LYS A 17 21.951 -15.925 -7.057 1.00 31.42 H new ATOM 0 HG2 LYS A 17 20.959 -13.495 -8.323 1.00 71.42 H new ATOM 0 HG3 LYS A 17 20.007 -13.889 -6.905 1.00 71.42 H new ATOM 0 HD2 LYS A 17 21.947 -13.903 -5.481 1.00 70.33 H new ATOM 0 HD3 LYS A 17 23.043 -13.899 -6.849 1.00 70.33 H new ATOM 0 HE2 LYS A 17 22.508 -11.634 -7.415 1.00 52.43 H new ATOM 0 HE3 LYS A 17 21.084 -11.628 -6.393 1.00 52.43 H new ATOM 0 HZ1 LYS A 17 22.907 -10.438 -5.363 1.00 5.12 H new ATOM 0 HZ2 LYS A 17 22.517 -11.811 -4.443 1.00 5.12 H new ATOM 0 HZ3 LYS A 17 23.896 -11.816 -5.433 1.00 5.12 H new ATOM 302 N GLY A 18 21.351 -18.208 -9.642 1.00 43.44 N ATOM 303 CA GLY A 18 21.888 -19.548 -9.787 1.00 21.24 C ATOM 304 C GLY A 18 21.658 -20.119 -11.172 1.00 43.20 C ATOM 305 O GLY A 18 22.450 -20.926 -11.658 1.00 24.40 O ATOM 0 H GLY A 18 20.356 -18.120 -9.850 1.00 43.44 H new ATOM 0 HA2 GLY A 18 22.958 -19.532 -9.577 1.00 21.24 H new ATOM 0 HA3 GLY A 18 21.428 -20.202 -9.047 1.00 21.24 H new ATOM 309 N PHE A 19 20.570 -19.700 -11.810 1.00 3.03 N ATOM 310 CA PHE A 19 20.237 -20.177 -13.147 1.00 13.21 C ATOM 311 C PHE A 19 21.008 -19.399 -14.210 1.00 33.34 C ATOM 312 O PHE A 19 21.285 -19.914 -15.292 1.00 60.10 O ATOM 313 CB PHE A 19 18.732 -20.049 -13.396 1.00 65.14 C ATOM 314 CG PHE A 19 18.344 -20.254 -14.833 1.00 14.04 C ATOM 315 CD1 PHE A 19 18.307 -19.185 -15.713 1.00 62.05 C ATOM 316 CD2 PHE A 19 18.015 -21.515 -15.302 1.00 30.50 C ATOM 317 CE1 PHE A 19 17.949 -19.371 -17.035 1.00 52.23 C ATOM 318 CE2 PHE A 19 17.656 -21.707 -16.623 1.00 23.50 C ATOM 319 CZ PHE A 19 17.624 -20.634 -17.491 1.00 2.31 C ATOM 0 H PHE A 19 19.904 -19.031 -11.423 1.00 3.03 H new ATOM 0 HA PHE A 19 20.522 -21.227 -13.213 1.00 13.21 H new ATOM 0 HB2 PHE A 19 18.206 -20.777 -12.778 1.00 65.14 H new ATOM 0 HB3 PHE A 19 18.401 -19.061 -13.076 1.00 65.14 H new ATOM 0 HD1 PHE A 19 18.561 -18.195 -15.362 1.00 62.05 H new ATOM 0 HD2 PHE A 19 18.039 -22.358 -14.628 1.00 30.50 H new ATOM 0 HE1 PHE A 19 17.923 -18.529 -17.711 1.00 52.23 H new ATOM 0 HE2 PHE A 19 17.401 -22.695 -16.976 1.00 23.50 H new ATOM 0 HZ PHE A 19 17.346 -20.782 -18.524 1.00 2.31 H new