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 -6.071 -6.971 -1.488 1.00 73.35 N ATOM 24 CA LYS A 2 -5.096 -7.870 -0.882 1.00 14.12 C ATOM 25 C LYS A 2 -3.674 -7.376 -1.128 1.00 73.44 C ATOM 26 O LYS A 2 -2.769 -7.644 -0.338 1.00 50.03 O ATOM 27 CB LYS A 2 -5.260 -9.285 -1.440 1.00 74.40 C ATOM 28 CG LYS A 2 -5.229 -9.348 -2.957 1.00 60.33 C ATOM 29 CD LYS A 2 -3.830 -9.639 -3.475 1.00 32.25 C ATOM 30 CE LYS A 2 -3.694 -11.084 -3.931 1.00 1.23 C ATOM 31 NZ LYS A 2 -3.670 -11.197 -5.415 1.00 51.34 N ATOM 0 HA LYS A 2 -5.275 -7.888 0.193 1.00 14.12 H new ATOM 0 HB2 LYS A 2 -4.466 -9.918 -1.042 1.00 74.40 H new ATOM 0 HB3 LYS A 2 -6.205 -9.699 -1.087 1.00 74.40 H new ATOM 0 HG2 LYS A 2 -5.914 -10.121 -3.304 1.00 60.33 H new ATOM 0 HG3 LYS A 2 -5.581 -8.402 -3.369 1.00 60.33 H new ATOM 0 HD2 LYS A 2 -3.602 -8.971 -4.306 1.00 32.25 H new ATOM 0 HD3 LYS A 2 -3.101 -9.433 -2.692 1.00 32.25 H new ATOM 0 HE2 LYS A 2 -2.779 -11.510 -3.519 1.00 1.23 H new ATOM 0 HE3 LYS A 2 -4.524 -11.669 -3.536 1.00 1.23 H new ATOM 0 HZ1 LYS A 2 -3.576 -12.197 -5.686 1.00 51.34 H new ATOM 0 HZ2 LYS A 2 -4.554 -10.814 -5.807 1.00 51.34 H new ATOM 0 HZ3 LYS A 2 -2.863 -10.660 -5.791 1.00 51.34 H new ATOM 45 N TRP A 3 -3.486 -6.655 -2.227 1.00 41.40 N ATOM 46 CA TRP A 3 -2.173 -6.123 -2.576 1.00 54.50 C ATOM 47 C TRP A 3 -1.115 -7.220 -2.544 1.00 53.24 C ATOM 48 O TRP A 3 -0.249 -7.234 -1.671 1.00 65.35 O ATOM 49 CB TRP A 3 -1.786 -4.995 -1.617 1.00 60.44 C ATOM 50 CG TRP A 3 -2.526 -3.717 -1.873 1.00 61.43 C ATOM 51 CD1 TRP A 3 -2.751 -3.129 -3.085 1.00 74.41 C ATOM 52 CD2 TRP A 3 -3.135 -2.869 -0.894 1.00 32.10 C ATOM 53 NE1 TRP A 3 -3.464 -1.967 -2.918 1.00 53.31 N ATOM 54 CE2 TRP A 3 -3.713 -1.785 -1.583 1.00 60.04 C ATOM 55 CE3 TRP A 3 -3.251 -2.921 0.498 1.00 41.23 C ATOM 56 CZ2 TRP A 3 -4.394 -0.763 -0.927 1.00 24.33 C ATOM 57 CZ3 TRP A 3 -3.926 -1.906 1.148 1.00 55.20 C ATOM 58 CH2 TRP A 3 -4.492 -0.839 0.436 1.00 25.31 C ATOM 0 H TRP A 3 -4.225 -6.425 -2.892 1.00 41.40 H new ATOM 0 HA TRP A 3 -2.227 -5.726 -3.590 1.00 54.50 H new ATOM 0 HB2 TRP A 3 -1.976 -5.317 -0.593 1.00 60.44 H new ATOM 0 HB3 TRP A 3 -0.715 -4.809 -1.700 1.00 60.44 H new ATOM 0 HD1 TRP A 3 -2.417 -3.520 -4.035 1.00 74.41 H new ATOM 0 HE1 TRP A 3 -3.760 -1.341 -3.667 1.00 53.31 H new ATOM 0 HE3 TRP A 3 -2.821 -3.740 1.055 1.00 41.23 H new ATOM 0 HZ2 TRP A 3 -4.829 0.060 -1.474 1.00 24.33 H new ATOM 0 HZ3 TRP A 3 -4.019 -1.935 2.224 1.00 55.20 H new ATOM 0 HH2 TRP A 3 -5.015 -0.062 0.973 1.00 25.31 H new ATOM 69 N GLY A 4 -1.192 -8.138 -3.503 1.00 20.21 N ATOM 70 CA GLY A 4 -0.234 -9.227 -3.566 1.00 12.43 C ATOM 71 C GLY A 4 0.659 -9.143 -4.787 1.00 44.13 C ATOM 72 O GLY A 4 1.323 -10.115 -5.147 1.00 34.50 O ATOM 0 H GLY A 4 -1.900 -8.147 -4.237 1.00 20.21 H new ATOM 0 HA2 GLY A 4 0.383 -9.217 -2.667 1.00 12.43 H new ATOM 0 HA3 GLY A 4 -0.768 -10.177 -3.575 1.00 12.43 H new ATOM 76 N TRP A 5 0.676 -7.979 -5.427 1.00 71.31 N ATOM 77 CA TRP A 5 1.494 -7.773 -6.617 1.00 72.21 C ATOM 78 C TRP A 5 2.943 -7.489 -6.239 1.00 1.51 C ATOM 79 O TRP A 5 3.867 -8.101 -6.776 1.00 41.21 O ATOM 80 CB TRP A 5 0.935 -6.619 -7.451 1.00 63.23 C ATOM 81 CG TRP A 5 -0.548 -6.694 -7.651 1.00 13.05 C ATOM 82 CD1 TRP A 5 -1.310 -7.825 -7.721 1.00 22.42 C ATOM 83 CD2 TRP A 5 -1.449 -5.592 -7.807 1.00 45.30 C ATOM 84 NE1 TRP A 5 -2.629 -7.493 -7.912 1.00 14.14 N ATOM 85 CE2 TRP A 5 -2.741 -6.129 -7.967 1.00 41.20 C ATOM 86 CE3 TRP A 5 -1.289 -4.204 -7.825 1.00 52.55 C ATOM 87 CZ2 TRP A 5 -3.864 -5.325 -8.144 1.00 60.11 C ATOM 88 CZ3 TRP A 5 -2.405 -3.407 -8.002 1.00 23.33 C ATOM 89 CH2 TRP A 5 -3.679 -3.969 -8.158 1.00 63.43 C ATOM 0 H TRP A 5 0.133 -7.164 -5.142 1.00 71.31 H new ATOM 0 HA TRP A 5 1.466 -8.687 -7.210 1.00 72.21 H new ATOM 0 HB2 TRP A 5 1.181 -5.676 -6.964 1.00 63.23 H new ATOM 0 HB3 TRP A 5 1.426 -6.613 -8.424 1.00 63.23 H new ATOM 0 HD1 TRP A 5 -0.931 -8.833 -7.638 1.00 22.42 H new ATOM 0 HE1 TRP A 5 -3.400 -8.155 -7.999 1.00 14.14 H new ATOM 0 HE3 TRP A 5 -0.311 -3.762 -7.703 1.00 52.55 H new ATOM 0 HZ2 TRP A 5 -4.847 -5.756 -8.266 1.00 60.11 H new ATOM 0 HZ3 TRP A 5 -2.293 -2.333 -8.020 1.00 23.33 H new ATOM 0 HH2 TRP A 5 -4.531 -3.320 -8.292 1.00 63.43 H new ATOM 100 N LEU A 6 3.136 -6.557 -5.312 1.00 11.22 N ATOM 101 CA LEU A 6 4.474 -6.191 -4.861 1.00 64.33 C ATOM 102 C LEU A 6 5.163 -7.372 -4.184 1.00 74.24 C ATOM 103 O LEU A 6 6.389 -7.468 -4.177 1.00 45.51 O ATOM 104 CB LEU A 6 4.403 -5.006 -3.897 1.00 23.34 C ATOM 105 CG LEU A 6 3.728 -5.276 -2.551 1.00 41.43 C ATOM 106 CD1 LEU A 6 4.769 -5.555 -1.478 1.00 52.31 C ATOM 107 CD2 LEU A 6 2.849 -4.100 -2.151 1.00 54.02 C ATOM 0 H LEU A 6 2.382 -6.041 -4.858 1.00 11.22 H new ATOM 0 HA LEU A 6 5.059 -5.905 -5.735 1.00 64.33 H new ATOM 0 HB2 LEU A 6 5.418 -4.655 -3.708 1.00 23.34 H new ATOM 0 HB3 LEU A 6 3.871 -4.193 -4.391 1.00 23.34 H new ATOM 0 HG LEU A 6 3.096 -6.158 -2.653 1.00 41.43 H new ATOM 0 HD11 LEU A 6 4.270 -5.745 -0.528 1.00 52.31 H new ATOM 0 HD12 LEU A 6 5.357 -6.428 -1.760 1.00 52.31 H new ATOM 0 HD13 LEU A 6 5.427 -4.692 -1.376 1.00 52.31 H new ATOM 0 HD21 LEU A 6 2.376 -4.309 -1.191 1.00 54.02 H new ATOM 0 HD22 LEU A 6 3.460 -3.201 -2.067 1.00 54.02 H new ATOM 0 HD23 LEU A 6 2.080 -3.946 -2.908 1.00 54.02 H new ATOM 119 N ALA A 7 4.364 -8.271 -3.618 1.00 53.22 N ATOM 120 CA ALA A 7 4.896 -9.448 -2.943 1.00 14.24 C ATOM 121 C ALA A 7 5.580 -10.386 -3.931 1.00 75.12 C ATOM 122 O ALA A 7 6.485 -11.136 -3.565 1.00 53.21 O ATOM 123 CB ALA A 7 3.785 -10.178 -2.201 1.00 43.51 C ATOM 0 H ALA A 7 3.346 -8.206 -3.614 1.00 53.22 H new ATOM 0 HA ALA A 7 5.643 -9.116 -2.222 1.00 14.24 H new ATOM 0 HB1 ALA A 7 4.196 -11.055 -1.701 1.00 43.51 H new ATOM 0 HB2 ALA A 7 3.344 -9.512 -1.460 1.00 43.51 H new ATOM 0 HB3 ALA A 7 3.018 -10.491 -2.910 1.00 43.51 H new ATOM 129 N TRP A 8 5.141 -10.340 -5.184 1.00 12.42 N ATOM 130 CA TRP A 8 5.711 -11.187 -6.225 1.00 40.11 C ATOM 131 C TRP A 8 6.874 -10.487 -6.920 1.00 23.54 C ATOM 132 O TRP A 8 7.767 -11.138 -7.463 1.00 4.22 O ATOM 133 CB TRP A 8 4.639 -11.561 -7.250 1.00 64.33 C ATOM 134 CG TRP A 8 3.752 -12.682 -6.800 1.00 0.04 C ATOM 135 CD1 TRP A 8 3.181 -12.830 -5.568 1.00 73.41 C ATOM 136 CD2 TRP A 8 3.337 -13.811 -7.576 1.00 33.24 C ATOM 137 NE1 TRP A 8 2.435 -13.984 -5.532 1.00 21.02 N ATOM 138 CE2 TRP A 8 2.514 -14.603 -6.751 1.00 72.31 C ATOM 139 CE3 TRP A 8 3.578 -14.229 -8.887 1.00 31.30 C ATOM 140 CZ2 TRP A 8 1.934 -15.788 -7.197 1.00 21.13 C ATOM 141 CZ3 TRP A 8 3.002 -15.406 -9.328 1.00 0.44 C ATOM 142 CH2 TRP A 8 2.187 -16.174 -8.485 1.00 43.40 C ATOM 0 H TRP A 8 4.392 -9.725 -5.503 1.00 12.42 H new ATOM 0 HA TRP A 8 6.087 -12.096 -5.755 1.00 40.11 H new ATOM 0 HB2 TRP A 8 4.026 -10.684 -7.460 1.00 64.33 H new ATOM 0 HB3 TRP A 8 5.123 -11.843 -8.185 1.00 64.33 H new ATOM 0 HD1 TRP A 8 3.298 -12.142 -4.744 1.00 73.41 H new ATOM 0 HE1 TRP A 8 1.908 -14.324 -4.728 1.00 21.02 H new ATOM 0 HE3 TRP A 8 4.203 -13.643 -9.544 1.00 31.30 H new ATOM 0 HZ2 TRP A 8 1.306 -16.382 -6.549 1.00 21.13 H new ATOM 0 HZ3 TRP A 8 3.183 -15.739 -10.339 1.00 0.44 H new ATOM 0 HH2 TRP A 8 1.750 -17.088 -8.859 1.00 43.40 H new ATOM 153 N VAL A 9 6.858 -9.158 -6.899 1.00 20.44 N ATOM 154 CA VAL A 9 7.913 -8.371 -7.525 1.00 52.14 C ATOM 155 C VAL A 9 9.214 -8.468 -6.736 1.00 53.23 C ATOM 156 O VAL A 9 10.300 -8.507 -7.314 1.00 4.15 O ATOM 157 CB VAL A 9 7.509 -6.890 -7.649 1.00 43.31 C ATOM 158 CG1 VAL A 9 8.634 -6.080 -8.277 1.00 31.24 C ATOM 159 CG2 VAL A 9 6.228 -6.753 -8.457 1.00 53.31 C ATOM 0 H VAL A 9 6.126 -8.604 -6.455 1.00 20.44 H new ATOM 0 HA VAL A 9 8.066 -8.783 -8.522 1.00 52.14 H new ATOM 0 HB VAL A 9 7.325 -6.497 -6.649 1.00 43.31 H new ATOM 0 HG11 VAL A 9 8.330 -5.036 -8.357 1.00 31.24 H new ATOM 0 HG12 VAL A 9 9.526 -6.152 -7.654 1.00 31.24 H new ATOM 0 HG13 VAL A 9 8.853 -6.471 -9.271 1.00 31.24 H new ATOM 0 HG21 VAL A 9 5.958 -5.700 -8.534 1.00 53.31 H new ATOM 0 HG22 VAL A 9 6.382 -7.162 -9.455 1.00 53.31 H new ATOM 0 HG23 VAL A 9 5.425 -7.298 -7.961 1.00 53.31 H new ATOM 169 N ASP A 10 9.095 -8.507 -5.414 1.00 2.42 N ATOM 170 CA ASP A 10 10.262 -8.601 -4.544 1.00 40.41 C ATOM 171 C ASP A 10 11.160 -9.761 -4.963 1.00 13.23 C ATOM 172 O ASP A 10 12.326 -9.580 -5.313 1.00 70.34 O ATOM 173 CB ASP A 10 9.827 -8.776 -3.088 1.00 52.33 C ATOM 174 CG ASP A 10 10.266 -7.621 -2.210 1.00 10.21 C ATOM 175 OD1 ASP A 10 11.480 -7.331 -2.174 1.00 3.51 O ATOM 176 OD2 ASP A 10 9.395 -7.007 -1.559 1.00 3.41 O ATOM 0 H ASP A 10 8.203 -8.475 -4.921 1.00 2.42 H new ATOM 0 HA ASP A 10 10.829 -7.675 -4.636 1.00 40.41 H new ATOM 0 HB2 ASP A 10 8.742 -8.869 -3.045 1.00 52.33 H new ATOM 0 HB3 ASP A 10 10.243 -9.705 -2.697 1.00 52.33 H new ATOM 181 N PRO A 11 10.606 -10.982 -4.925 1.00 14.32 N ATOM 182 CA PRO A 11 11.339 -12.196 -5.296 1.00 54.43 C ATOM 183 C PRO A 11 11.625 -12.265 -6.792 1.00 51.24 C ATOM 184 O PRO A 11 12.381 -13.121 -7.250 1.00 42.12 O ATOM 185 CB PRO A 11 10.391 -13.323 -4.881 1.00 32.55 C ATOM 186 CG PRO A 11 9.034 -12.709 -4.913 1.00 71.54 C ATOM 187 CD PRO A 11 9.221 -11.271 -4.517 1.00 35.12 C ATOM 0 HA PRO A 11 12.317 -12.245 -4.817 1.00 54.43 H new ATOM 0 HB2 PRO A 11 10.459 -14.169 -5.565 1.00 32.55 H new ATOM 0 HB3 PRO A 11 10.633 -13.697 -3.886 1.00 32.55 H new ATOM 0 HG2 PRO A 11 8.594 -12.786 -5.907 1.00 71.54 H new ATOM 0 HG3 PRO A 11 8.359 -13.218 -4.226 1.00 71.54 H new ATOM 0 HD2 PRO A 11 8.509 -10.619 -5.023 1.00 35.12 H new ATOM 0 HD3 PRO A 11 9.079 -11.128 -3.446 1.00 35.12 H new ATOM 195 N ALA A 12 11.016 -11.358 -7.549 1.00 50.14 N ATOM 196 CA ALA A 12 11.208 -11.315 -8.994 1.00 10.04 C ATOM 197 C ALA A 12 12.588 -10.772 -9.348 1.00 40.31 C ATOM 198 O ALA A 12 13.317 -11.371 -10.139 1.00 3.32 O ATOM 199 CB ALA A 12 10.123 -10.471 -9.645 1.00 51.34 C ATOM 0 H ALA A 12 10.386 -10.643 -7.186 1.00 50.14 H new ATOM 0 HA ALA A 12 11.139 -12.333 -9.376 1.00 10.04 H new ATOM 0 HB1 ALA A 12 10.278 -10.447 -10.724 1.00 51.34 H new ATOM 0 HB2 ALA A 12 9.146 -10.904 -9.429 1.00 51.34 H new ATOM 0 HB3 ALA A 12 10.166 -9.456 -9.250 1.00 51.34 H new ATOM 205 N TYR A 13 12.940 -9.634 -8.759 1.00 71.32 N ATOM 206 CA TYR A 13 14.232 -9.009 -9.016 1.00 13.44 C ATOM 207 C TYR A 13 15.375 -9.923 -8.586 1.00 12.14 C ATOM 208 O TYR A 13 16.314 -10.159 -9.345 1.00 73.00 O ATOM 209 CB TYR A 13 14.329 -7.671 -8.280 1.00 22.23 C ATOM 210 CG TYR A 13 13.592 -6.545 -8.969 1.00 62.44 C ATOM 211 CD1 TYR A 13 12.230 -6.638 -9.230 1.00 45.33 C ATOM 212 CD2 TYR A 13 14.257 -5.390 -9.361 1.00 62.20 C ATOM 213 CE1 TYR A 13 11.553 -5.612 -9.861 1.00 32.12 C ATOM 214 CE2 TYR A 13 13.588 -4.359 -9.991 1.00 35.14 C ATOM 215 CZ TYR A 13 12.236 -4.475 -10.239 1.00 14.35 C ATOM 216 OH TYR A 13 11.565 -3.450 -10.867 1.00 21.42 O ATOM 0 H TYR A 13 12.349 -9.126 -8.101 1.00 71.32 H new ATOM 0 HA TYR A 13 14.316 -8.834 -10.089 1.00 13.44 H new ATOM 0 HB2 TYR A 13 13.931 -7.791 -7.272 1.00 22.23 H new ATOM 0 HB3 TYR A 13 15.379 -7.398 -8.178 1.00 22.23 H new ATOM 0 HD1 TYR A 13 11.692 -7.527 -8.935 1.00 45.33 H new ATOM 0 HD2 TYR A 13 15.316 -5.297 -9.170 1.00 62.20 H new ATOM 0 HE1 TYR A 13 10.495 -5.700 -10.057 1.00 32.12 H new ATOM 0 HE2 TYR A 13 14.120 -3.467 -10.288 1.00 35.14 H new ATOM 0 HH TYR A 13 12.191 -2.722 -11.065 1.00 21.42 H new ATOM 226 N GLU A 14 15.286 -10.435 -7.362 1.00 3.31 N ATOM 227 CA GLU A 14 16.313 -11.323 -6.830 1.00 60.21 C ATOM 228 C GLU A 14 16.510 -12.533 -7.739 1.00 53.02 C ATOM 229 O GLU A 14 17.595 -13.112 -7.794 1.00 74.42 O ATOM 230 CB GLU A 14 15.938 -11.786 -5.421 1.00 21.23 C ATOM 231 CG GLU A 14 15.858 -10.655 -4.410 1.00 12.24 C ATOM 232 CD GLU A 14 17.225 -10.171 -3.966 1.00 33.13 C ATOM 233 OE1 GLU A 14 18.229 -10.818 -4.330 1.00 2.14 O ATOM 234 OE2 GLU A 14 17.290 -9.147 -3.255 1.00 1.33 O ATOM 0 H GLU A 14 14.514 -10.250 -6.721 1.00 3.31 H new ATOM 0 HA GLU A 14 17.250 -10.767 -6.785 1.00 60.21 H new ATOM 0 HB2 GLU A 14 14.976 -12.296 -5.459 1.00 21.23 H new ATOM 0 HB3 GLU A 14 16.672 -12.516 -5.080 1.00 21.23 H new ATOM 0 HG2 GLU A 14 15.306 -9.822 -4.845 1.00 12.24 H new ATOM 0 HG3 GLU A 14 15.295 -10.990 -3.539 1.00 12.24 H new ATOM 241 N PHE A 15 15.452 -12.909 -8.451 1.00 22.14 N ATOM 242 CA PHE A 15 15.507 -14.051 -9.356 1.00 51.34 C ATOM 243 C PHE A 15 16.385 -13.744 -10.566 1.00 2.41 C ATOM 244 O PHE A 15 17.185 -14.577 -10.993 1.00 11.10 O ATOM 245 CB PHE A 15 14.098 -14.430 -9.818 1.00 64.50 C ATOM 246 CG PHE A 15 13.689 -15.818 -9.414 1.00 61.13 C ATOM 247 CD1 PHE A 15 13.541 -16.149 -8.077 1.00 75.31 C ATOM 248 CD2 PHE A 15 13.452 -16.791 -10.372 1.00 24.01 C ATOM 249 CE1 PHE A 15 13.165 -17.426 -7.703 1.00 52.31 C ATOM 250 CE2 PHE A 15 13.076 -18.069 -10.004 1.00 20.11 C ATOM 251 CZ PHE A 15 12.931 -18.386 -8.668 1.00 20.34 C ATOM 0 H PHE A 15 14.547 -12.440 -8.419 1.00 22.14 H new ATOM 0 HA PHE A 15 15.944 -14.891 -8.816 1.00 51.34 H new ATOM 0 HB2 PHE A 15 13.385 -13.715 -9.407 1.00 64.50 H new ATOM 0 HB3 PHE A 15 14.045 -14.345 -10.903 1.00 64.50 H new ATOM 0 HD1 PHE A 15 13.721 -15.402 -7.319 1.00 75.31 H new ATOM 0 HD2 PHE A 15 13.562 -16.548 -11.418 1.00 24.01 H new ATOM 0 HE1 PHE A 15 13.054 -17.672 -6.657 1.00 52.31 H new ATOM 0 HE2 PHE A 15 12.896 -18.819 -10.760 1.00 20.11 H new ATOM 0 HZ PHE A 15 12.635 -19.383 -8.378 1.00 20.34 H new ATOM 261 N ILE A 16 16.229 -12.543 -11.113 1.00 4.20 N ATOM 262 CA ILE A 16 17.008 -12.125 -12.272 1.00 71.34 C ATOM 263 C ILE A 16 18.503 -12.173 -11.977 1.00 21.51 C ATOM 264 O ILE A 16 19.322 -12.329 -12.883 1.00 31.40 O ATOM 265 CB ILE A 16 16.630 -10.701 -12.721 1.00 22.21 C ATOM 266 CG1 ILE A 16 15.127 -10.609 -12.989 1.00 34.30 C ATOM 267 CG2 ILE A 16 17.420 -10.310 -13.961 1.00 12.40 C ATOM 268 CD1 ILE A 16 14.650 -11.540 -14.082 1.00 33.33 C ATOM 0 H ILE A 16 15.570 -11.843 -10.772 1.00 4.20 H new ATOM 0 HA ILE A 16 16.777 -12.824 -13.076 1.00 71.34 H new ATOM 0 HB ILE A 16 16.880 -10.005 -11.920 1.00 22.21 H new ATOM 0 HG12 ILE A 16 14.588 -10.835 -12.069 1.00 34.30 H new ATOM 0 HG13 ILE A 16 14.877 -9.584 -13.261 1.00 34.30 H new ATOM 0 HG21 ILE A 16 17.142 -9.301 -14.266 1.00 12.40 H new ATOM 0 HG22 ILE A 16 18.486 -10.341 -13.738 1.00 12.40 H new ATOM 0 HG23 ILE A 16 17.198 -11.008 -14.769 1.00 12.40 H new ATOM 0 HD11 ILE A 16 13.575 -11.421 -14.218 1.00 33.33 H new ATOM 0 HD12 ILE A 16 15.162 -11.300 -15.014 1.00 33.33 H new ATOM 0 HD13 ILE A 16 14.869 -12.571 -13.803 1.00 33.33 H new ATOM 280 N LYS A 17 18.853 -12.040 -10.702 1.00 62.21 N ATOM 281 CA LYS A 17 20.250 -12.071 -10.284 1.00 72.43 C ATOM 282 C LYS A 17 20.863 -13.445 -10.538 1.00 41.45 C ATOM 283 O LYS A 17 22.050 -13.559 -10.843 1.00 13.44 O ATOM 284 CB LYS A 17 20.368 -11.715 -8.801 1.00 11.12 C ATOM 285 CG LYS A 17 19.943 -10.292 -8.481 1.00 75.33 C ATOM 286 CD LYS A 17 20.791 -9.692 -7.372 1.00 75.42 C ATOM 287 CE LYS A 17 21.360 -8.341 -7.775 1.00 13.41 C ATOM 288 NZ LYS A 17 22.808 -8.427 -8.112 1.00 54.31 N ATOM 0 H LYS A 17 18.188 -11.910 -9.940 1.00 62.21 H new ATOM 0 HA LYS A 17 20.796 -11.334 -10.873 1.00 72.43 H new ATOM 0 HB2 LYS A 17 19.758 -12.407 -8.220 1.00 11.12 H new ATOM 0 HB3 LYS A 17 21.401 -11.857 -8.483 1.00 11.12 H new ATOM 0 HG2 LYS A 17 20.026 -9.677 -9.377 1.00 75.33 H new ATOM 0 HG3 LYS A 17 18.894 -10.283 -8.184 1.00 75.33 H new ATOM 0 HD2 LYS A 17 20.188 -9.580 -6.471 1.00 75.42 H new ATOM 0 HD3 LYS A 17 21.606 -10.373 -7.127 1.00 75.42 H new ATOM 0 HE2 LYS A 17 20.810 -7.957 -8.634 1.00 13.41 H new ATOM 0 HE3 LYS A 17 21.218 -7.630 -6.961 1.00 13.41 H new ATOM 0 HZ1 LYS A 17 23.158 -7.486 -8.382 1.00 54.31 H new ATOM 0 HZ2 LYS A 17 23.337 -8.770 -7.285 1.00 54.31 H new ATOM 0 HZ3 LYS A 17 22.941 -9.086 -8.905 1.00 54.31 H new ATOM 302 N GLY A 18 20.045 -14.486 -10.413 1.00 5.31 N ATOM 303 CA GLY A 18 20.526 -15.837 -10.634 1.00 32.11 C ATOM 304 C GLY A 18 20.492 -16.233 -12.097 1.00 12.42 C ATOM 305 O GLY A 18 21.353 -16.976 -12.567 1.00 24.14 O ATOM 0 H GLY A 18 19.059 -14.418 -10.163 1.00 5.31 H new ATOM 0 HA2 GLY A 18 21.547 -15.921 -10.262 1.00 32.11 H new ATOM 0 HA3 GLY A 18 19.918 -16.535 -10.058 1.00 32.11 H new ATOM 309 N PHE A 19 19.493 -15.736 -12.819 1.00 70.22 N ATOM 310 CA PHE A 19 19.348 -16.044 -14.237 1.00 63.32 C ATOM 311 C PHE A 19 20.601 -15.644 -15.011 1.00 53.44 C ATOM 312 O PHE A 19 20.971 -16.289 -15.991 1.00 25.22 O ATOM 313 CB PHE A 19 18.127 -15.327 -14.815 1.00 14.33 C ATOM 314 CG PHE A 19 17.006 -16.255 -15.186 1.00 61.24 C ATOM 315 CD1 PHE A 19 17.199 -17.254 -16.127 1.00 64.00 C ATOM 316 CD2 PHE A 19 15.759 -16.129 -14.595 1.00 42.15 C ATOM 317 CE1 PHE A 19 16.171 -18.110 -16.471 1.00 75.51 C ATOM 318 CE2 PHE A 19 14.727 -16.983 -14.935 1.00 53.42 C ATOM 319 CZ PHE A 19 14.932 -17.974 -15.875 1.00 42.20 C ATOM 0 H PHE A 19 18.772 -15.118 -12.446 1.00 70.22 H new ATOM 0 HA PHE A 19 19.208 -17.120 -14.337 1.00 63.32 H new ATOM 0 HB2 PHE A 19 17.762 -14.603 -14.086 1.00 14.33 H new ATOM 0 HB3 PHE A 19 18.430 -14.765 -15.698 1.00 14.33 H new ATOM 0 HD1 PHE A 19 18.165 -17.365 -16.597 1.00 64.00 H new ATOM 0 HD2 PHE A 19 15.592 -15.355 -13.861 1.00 42.15 H new ATOM 0 HE1 PHE A 19 16.336 -18.885 -17.205 1.00 75.51 H new ATOM 0 HE2 PHE A 19 13.760 -16.875 -14.466 1.00 53.42 H new ATOM 0 HZ PHE A 19 14.126 -18.641 -16.143 1.00 42.20 H new