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 -3.419 -6.112 -2.521 1.00 21.04 N ATOM 24 CA LYS A 2 -2.336 -6.663 -1.714 1.00 53.02 C ATOM 25 C LYS A 2 -0.987 -6.115 -2.168 1.00 62.51 C ATOM 26 O LYS A 2 -0.040 -6.045 -1.384 1.00 51.35 O ATOM 27 CB LYS A 2 -2.334 -8.191 -1.802 1.00 12.24 C ATOM 28 CG LYS A 2 -1.951 -8.721 -3.172 1.00 71.13 C ATOM 29 CD LYS A 2 -2.640 -10.042 -3.472 1.00 54.30 C ATOM 30 CE LYS A 2 -1.888 -10.836 -4.529 1.00 13.21 C ATOM 31 NZ LYS A 2 -2.778 -11.251 -5.648 1.00 72.04 N ATOM 0 HA LYS A 2 -2.499 -6.365 -0.678 1.00 53.02 H new ATOM 0 HB2 LYS A 2 -1.640 -8.588 -1.061 1.00 12.24 H new ATOM 0 HB3 LYS A 2 -3.325 -8.563 -1.542 1.00 12.24 H new ATOM 0 HG2 LYS A 2 -2.218 -7.989 -3.934 1.00 71.13 H new ATOM 0 HG3 LYS A 2 -0.870 -8.854 -3.223 1.00 71.13 H new ATOM 0 HD2 LYS A 2 -2.714 -10.631 -2.558 1.00 54.30 H new ATOM 0 HD3 LYS A 2 -3.658 -9.853 -3.813 1.00 54.30 H new ATOM 0 HE2 LYS A 2 -1.068 -10.234 -4.921 1.00 13.21 H new ATOM 0 HE3 LYS A 2 -1.444 -11.720 -4.071 1.00 13.21 H new ATOM 0 HZ1 LYS A 2 -2.228 -11.790 -6.347 1.00 72.04 H new ATOM 0 HZ2 LYS A 2 -3.546 -11.847 -5.278 1.00 72.04 H new ATOM 0 HZ3 LYS A 2 -3.182 -10.407 -6.101 1.00 72.04 H new ATOM 45 N TRP A 3 -0.907 -5.729 -3.436 1.00 0.30 N ATOM 46 CA TRP A 3 0.327 -5.186 -3.993 1.00 11.10 C ATOM 47 C TRP A 3 1.462 -6.198 -3.890 1.00 24.23 C ATOM 48 O TRP A 3 2.547 -5.881 -3.403 1.00 33.23 O ATOM 49 CB TRP A 3 0.712 -3.894 -3.270 1.00 53.25 C ATOM 50 CG TRP A 3 -0.342 -2.831 -3.351 1.00 74.44 C ATOM 51 CD1 TRP A 3 -1.197 -2.603 -4.392 1.00 12.44 C ATOM 52 CD2 TRP A 3 -0.651 -1.853 -2.353 1.00 35.12 C ATOM 53 NE1 TRP A 3 -2.019 -1.541 -4.100 1.00 12.23 N ATOM 54 CE2 TRP A 3 -1.705 -1.064 -2.855 1.00 31.24 C ATOM 55 CE3 TRP A 3 -0.142 -1.568 -1.083 1.00 34.00 C ATOM 56 CZ2 TRP A 3 -2.256 -0.010 -2.130 1.00 65.13 C ATOM 57 CZ3 TRP A 3 -0.690 -0.521 -0.366 1.00 24.44 C ATOM 58 CH2 TRP A 3 -1.738 0.247 -0.890 1.00 23.20 C ATOM 0 H TRP A 3 -1.681 -5.782 -4.098 1.00 0.30 H new ATOM 0 HA TRP A 3 0.155 -4.967 -5.047 1.00 11.10 H new ATOM 0 HB2 TRP A 3 0.912 -4.118 -2.222 1.00 53.25 H new ATOM 0 HB3 TRP A 3 1.639 -3.510 -3.696 1.00 53.25 H new ATOM 0 HD1 TRP A 3 -1.223 -3.173 -5.309 1.00 12.44 H new ATOM 0 HE1 TRP A 3 -2.745 -1.168 -4.711 1.00 12.23 H new ATOM 0 HE3 TRP A 3 0.665 -2.155 -0.669 1.00 34.00 H new ATOM 0 HZ2 TRP A 3 -3.064 0.583 -2.532 1.00 65.13 H new ATOM 0 HZ3 TRP A 3 -0.303 -0.291 0.616 1.00 24.44 H new ATOM 0 HH2 TRP A 3 -2.145 1.058 -0.304 1.00 23.20 H new ATOM 69 N GLY A 4 1.206 -7.418 -4.352 1.00 32.45 N ATOM 70 CA GLY A 4 2.217 -8.458 -4.302 1.00 32.35 C ATOM 71 C GLY A 4 3.039 -8.529 -5.573 1.00 2.01 C ATOM 72 O GLY A 4 3.697 -9.535 -5.839 1.00 42.31 O ATOM 0 H GLY A 4 0.316 -7.705 -4.760 1.00 32.45 H new ATOM 0 HA2 GLY A 4 2.879 -8.277 -3.455 1.00 32.35 H new ATOM 0 HA3 GLY A 4 1.735 -9.421 -4.130 1.00 32.35 H new ATOM 76 N TRP A 5 3.001 -7.460 -6.360 1.00 72.33 N ATOM 77 CA TRP A 5 3.747 -7.406 -7.612 1.00 63.32 C ATOM 78 C TRP A 5 5.213 -7.072 -7.358 1.00 20.01 C ATOM 79 O TRP A 5 6.106 -7.842 -7.713 1.00 23.33 O ATOM 80 CB TRP A 5 3.131 -6.370 -8.553 1.00 52.11 C ATOM 81 CG TRP A 5 1.662 -6.568 -8.775 1.00 32.15 C ATOM 82 CD1 TRP A 5 0.956 -7.724 -8.603 1.00 33.44 C ATOM 83 CD2 TRP A 5 0.720 -5.582 -9.211 1.00 2.33 C ATOM 84 NE1 TRP A 5 -0.368 -7.516 -8.906 1.00 33.24 N ATOM 85 CE2 TRP A 5 -0.539 -6.210 -9.280 1.00 42.24 C ATOM 86 CE3 TRP A 5 0.817 -4.229 -9.547 1.00 4.21 C ATOM 87 CZ2 TRP A 5 -1.689 -5.530 -9.674 1.00 25.22 C ATOM 88 CZ3 TRP A 5 -0.325 -3.556 -9.937 1.00 44.15 C ATOM 89 CH2 TRP A 5 -1.564 -4.206 -9.998 1.00 32.44 C ATOM 0 H TRP A 5 2.462 -6.619 -6.154 1.00 72.33 H new ATOM 0 HA TRP A 5 3.693 -8.389 -8.080 1.00 63.32 H new ATOM 0 HB2 TRP A 5 3.298 -5.374 -8.144 1.00 52.11 H new ATOM 0 HB3 TRP A 5 3.645 -6.411 -9.513 1.00 52.11 H new ATOM 0 HD1 TRP A 5 1.376 -8.664 -8.277 1.00 33.44 H new ATOM 0 HE1 TRP A 5 -1.104 -8.220 -8.860 1.00 33.24 H new ATOM 0 HE3 TRP A 5 1.768 -3.718 -9.503 1.00 4.21 H new ATOM 0 HZ2 TRP A 5 -2.645 -6.030 -9.722 1.00 25.22 H new ATOM 0 HZ3 TRP A 5 -0.261 -2.510 -10.199 1.00 44.15 H new ATOM 0 HH2 TRP A 5 -2.438 -3.652 -10.307 1.00 32.44 H new ATOM 100 N LEU A 6 5.454 -5.920 -6.742 1.00 23.23 N ATOM 101 CA LEU A 6 6.813 -5.484 -6.440 1.00 23.25 C ATOM 102 C LEU A 6 7.420 -6.328 -5.323 1.00 2.31 C ATOM 103 O LEU A 6 8.638 -6.485 -5.243 1.00 31.34 O ATOM 104 CB LEU A 6 6.819 -4.008 -6.040 1.00 2.33 C ATOM 105 CG LEU A 6 5.895 -3.621 -4.885 1.00 35.42 C ATOM 106 CD1 LEU A 6 6.691 -2.996 -3.750 1.00 35.12 C ATOM 107 CD2 LEU A 6 4.810 -2.669 -5.366 1.00 13.11 C ATOM 0 H LEU A 6 4.726 -5.271 -6.442 1.00 23.23 H new ATOM 0 HA LEU A 6 7.418 -5.613 -7.338 1.00 23.25 H new ATOM 0 HB2 LEU A 6 7.838 -3.729 -5.772 1.00 2.33 H new ATOM 0 HB3 LEU A 6 6.545 -3.415 -6.912 1.00 2.33 H new ATOM 0 HG LEU A 6 5.416 -4.525 -4.510 1.00 35.42 H new ATOM 0 HD11 LEU A 6 6.016 -2.727 -2.937 1.00 35.12 H new ATOM 0 HD12 LEU A 6 7.430 -3.711 -3.387 1.00 35.12 H new ATOM 0 HD13 LEU A 6 7.199 -2.101 -4.111 1.00 35.12 H new ATOM 0 HD21 LEU A 6 4.162 -2.404 -4.531 1.00 13.11 H new ATOM 0 HD22 LEU A 6 5.270 -1.767 -5.768 1.00 13.11 H new ATOM 0 HD23 LEU A 6 4.220 -3.153 -6.144 1.00 13.11 H new ATOM 119 N ALA A 7 6.562 -6.869 -4.464 1.00 62.35 N ATOM 120 CA ALA A 7 7.013 -7.700 -3.355 1.00 64.32 C ATOM 121 C ALA A 7 7.642 -8.995 -3.859 1.00 44.34 C ATOM 122 O ALA A 7 8.509 -9.571 -3.202 1.00 61.45 O ATOM 123 CB ALA A 7 5.854 -8.005 -2.418 1.00 51.32 C ATOM 0 H ALA A 7 5.551 -6.746 -4.515 1.00 62.35 H new ATOM 0 HA ALA A 7 7.774 -7.146 -2.806 1.00 64.32 H new ATOM 0 HB1 ALA A 7 6.206 -8.626 -1.594 1.00 51.32 H new ATOM 0 HB2 ALA A 7 5.451 -7.073 -2.023 1.00 51.32 H new ATOM 0 HB3 ALA A 7 5.074 -8.535 -2.965 1.00 51.32 H new ATOM 129 N TRP A 8 7.200 -9.446 -5.028 1.00 2.34 N ATOM 130 CA TRP A 8 7.720 -10.673 -5.619 1.00 62.31 C ATOM 131 C TRP A 8 8.918 -10.381 -6.516 1.00 53.43 C ATOM 132 O TRP A 8 9.785 -11.233 -6.709 1.00 32.14 O ATOM 133 CB TRP A 8 6.627 -11.380 -6.422 1.00 34.13 C ATOM 134 CG TRP A 8 5.683 -12.173 -5.569 1.00 73.03 C ATOM 135 CD1 TRP A 8 5.229 -11.843 -4.324 1.00 74.22 C ATOM 136 CD2 TRP A 8 5.079 -13.429 -5.899 1.00 5.11 C ATOM 137 NE1 TRP A 8 4.379 -12.819 -3.860 1.00 3.50 N ATOM 138 CE2 TRP A 8 4.270 -13.802 -4.808 1.00 5.45 C ATOM 139 CE3 TRP A 8 5.142 -14.274 -7.010 1.00 41.22 C ATOM 140 CZ2 TRP A 8 3.533 -14.982 -4.797 1.00 72.42 C ATOM 141 CZ3 TRP A 8 4.410 -15.445 -6.998 1.00 74.43 C ATOM 142 CH2 TRP A 8 3.613 -15.791 -5.898 1.00 51.25 C ATOM 0 H TRP A 8 6.483 -8.980 -5.585 1.00 2.34 H new ATOM 0 HA TRP A 8 8.047 -11.326 -4.810 1.00 62.31 H new ATOM 0 HB2 TRP A 8 6.061 -10.637 -6.984 1.00 34.13 H new ATOM 0 HB3 TRP A 8 7.093 -12.044 -7.150 1.00 34.13 H new ATOM 0 HD1 TRP A 8 5.498 -10.947 -3.784 1.00 74.22 H new ATOM 0 HE1 TRP A 8 3.906 -12.812 -2.956 1.00 3.50 H new ATOM 0 HE3 TRP A 8 5.752 -14.016 -7.863 1.00 41.22 H new ATOM 0 HZ2 TRP A 8 2.919 -15.250 -3.950 1.00 72.42 H new ATOM 0 HZ3 TRP A 8 4.452 -16.106 -7.851 1.00 74.43 H new ATOM 0 HH2 TRP A 8 3.052 -16.713 -5.920 1.00 51.25 H new ATOM 153 N VAL A 9 8.960 -9.170 -7.063 1.00 40.14 N ATOM 154 CA VAL A 9 10.053 -8.765 -7.940 1.00 13.44 C ATOM 155 C VAL A 9 11.302 -8.421 -7.137 1.00 24.42 C ATOM 156 O VAL A 9 12.423 -8.535 -7.634 1.00 51.33 O ATOM 157 CB VAL A 9 9.660 -7.550 -8.802 1.00 31.14 C ATOM 158 CG1 VAL A 9 10.822 -7.125 -9.686 1.00 51.04 C ATOM 159 CG2 VAL A 9 8.430 -7.867 -9.639 1.00 12.24 C ATOM 0 H VAL A 9 8.250 -8.453 -6.915 1.00 40.14 H new ATOM 0 HA VAL A 9 10.265 -9.611 -8.593 1.00 13.44 H new ATOM 0 HB VAL A 9 9.416 -6.719 -8.140 1.00 31.14 H new ATOM 0 HG11 VAL A 9 10.526 -6.266 -10.288 1.00 51.04 H new ATOM 0 HG12 VAL A 9 11.674 -6.855 -9.062 1.00 51.04 H new ATOM 0 HG13 VAL A 9 11.100 -7.949 -10.343 1.00 51.04 H new ATOM 0 HG21 VAL A 9 8.166 -6.998 -10.242 1.00 12.24 H new ATOM 0 HG22 VAL A 9 8.643 -8.712 -10.294 1.00 12.24 H new ATOM 0 HG23 VAL A 9 7.598 -8.119 -8.982 1.00 12.24 H new ATOM 169 N ASP A 10 11.103 -8.002 -5.892 1.00 54.13 N ATOM 170 CA ASP A 10 12.214 -7.643 -5.019 1.00 32.24 C ATOM 171 C ASP A 10 13.210 -8.793 -4.906 1.00 72.23 C ATOM 172 O ASP A 10 14.382 -8.668 -5.260 1.00 64.02 O ATOM 173 CB ASP A 10 11.697 -7.263 -3.630 1.00 54.55 C ATOM 174 CG ASP A 10 11.866 -5.785 -3.334 1.00 63.44 C ATOM 175 OD1 ASP A 10 11.623 -4.966 -4.245 1.00 60.50 O ATOM 176 OD2 ASP A 10 12.243 -5.448 -2.192 1.00 64.33 O ATOM 0 H ASP A 10 10.182 -7.903 -5.465 1.00 54.13 H new ATOM 0 HA ASP A 10 12.724 -6.785 -5.456 1.00 32.24 H new ATOM 0 HB2 ASP A 10 10.642 -7.528 -3.553 1.00 54.55 H new ATOM 0 HB3 ASP A 10 12.228 -7.845 -2.876 1.00 54.55 H new ATOM 181 N PRO A 11 12.734 -9.941 -4.401 1.00 23.11 N ATOM 182 CA PRO A 11 13.567 -11.135 -4.230 1.00 32.44 C ATOM 183 C PRO A 11 13.954 -11.768 -5.562 1.00 31.32 C ATOM 184 O PRO A 11 15.019 -12.372 -5.687 1.00 11.03 O ATOM 185 CB PRO A 11 12.669 -12.082 -3.429 1.00 12.21 C ATOM 186 CG PRO A 11 11.280 -11.649 -3.751 1.00 61.41 C ATOM 187 CD PRO A 11 11.347 -10.162 -3.958 1.00 43.54 C ATOM 0 HA PRO A 11 14.513 -10.905 -3.740 1.00 32.44 H new ATOM 0 HB2 PRO A 11 12.836 -13.121 -3.713 1.00 12.21 H new ATOM 0 HB3 PRO A 11 12.869 -12.008 -2.360 1.00 12.21 H new ATOM 0 HG2 PRO A 11 10.912 -12.151 -4.646 1.00 61.41 H new ATOM 0 HG3 PRO A 11 10.595 -11.900 -2.941 1.00 61.41 H new ATOM 0 HD2 PRO A 11 10.628 -9.828 -4.706 1.00 43.54 H new ATOM 0 HD3 PRO A 11 11.127 -9.618 -3.039 1.00 43.54 H new ATOM 195 N ALA A 12 13.082 -11.626 -6.555 1.00 3.51 N ATOM 196 CA ALA A 12 13.335 -12.181 -7.879 1.00 34.24 C ATOM 197 C ALA A 12 14.539 -11.514 -8.533 1.00 64.24 C ATOM 198 O ALA A 12 15.468 -12.188 -8.979 1.00 62.35 O ATOM 199 CB ALA A 12 12.102 -12.030 -8.758 1.00 44.02 C ATOM 0 H ALA A 12 12.194 -11.131 -6.468 1.00 3.51 H new ATOM 0 HA ALA A 12 13.559 -13.242 -7.765 1.00 34.24 H new ATOM 0 HB1 ALA A 12 12.305 -12.448 -9.744 1.00 44.02 H new ATOM 0 HB2 ALA A 12 11.264 -12.560 -8.304 1.00 44.02 H new ATOM 0 HB3 ALA A 12 11.853 -10.974 -8.857 1.00 44.02 H new ATOM 205 N TYR A 13 14.518 -10.187 -8.588 1.00 75.25 N ATOM 206 CA TYR A 13 15.607 -9.429 -9.192 1.00 61.21 C ATOM 207 C TYR A 13 16.943 -9.790 -8.549 1.00 50.35 C ATOM 208 O TYR A 13 17.946 -9.970 -9.239 1.00 22.45 O ATOM 209 CB TYR A 13 15.350 -7.928 -9.053 1.00 1.33 C ATOM 210 CG TYR A 13 15.763 -7.128 -10.267 1.00 51.54 C ATOM 211 CD1 TYR A 13 17.065 -7.181 -10.749 1.00 61.54 C ATOM 212 CD2 TYR A 13 14.851 -6.317 -10.932 1.00 45.25 C ATOM 213 CE1 TYR A 13 17.447 -6.452 -11.858 1.00 41.44 C ATOM 214 CE2 TYR A 13 15.224 -5.585 -12.043 1.00 42.30 C ATOM 215 CZ TYR A 13 16.523 -5.655 -12.502 1.00 70.20 C ATOM 216 OH TYR A 13 16.899 -4.926 -13.607 1.00 74.31 O ATOM 0 H TYR A 13 13.758 -9.614 -8.221 1.00 75.25 H new ATOM 0 HA TYR A 13 15.652 -9.686 -10.250 1.00 61.21 H new ATOM 0 HB2 TYR A 13 14.289 -7.766 -8.865 1.00 1.33 H new ATOM 0 HB3 TYR A 13 15.889 -7.555 -8.182 1.00 1.33 H new ATOM 0 HD1 TYR A 13 17.791 -7.803 -10.247 1.00 61.54 H new ATOM 0 HD2 TYR A 13 13.834 -6.258 -10.574 1.00 45.25 H new ATOM 0 HE1 TYR A 13 18.463 -6.505 -12.219 1.00 41.44 H new ATOM 0 HE2 TYR A 13 14.502 -4.961 -12.549 1.00 42.30 H new ATOM 0 HH TYR A 13 16.130 -4.419 -13.942 1.00 74.31 H new ATOM 226 N GLU A 14 16.946 -9.893 -7.224 1.00 50.11 N ATOM 227 CA GLU A 14 18.158 -10.232 -6.488 1.00 1.33 C ATOM 228 C GLU A 14 18.666 -11.615 -6.883 1.00 31.42 C ATOM 229 O GLU A 14 19.870 -11.870 -6.884 1.00 24.13 O ATOM 230 CB GLU A 14 17.896 -10.184 -4.981 1.00 3.41 C ATOM 231 CG GLU A 14 17.791 -8.773 -4.426 1.00 55.13 C ATOM 232 CD GLU A 14 19.144 -8.111 -4.253 1.00 72.21 C ATOM 233 OE1 GLU A 14 20.158 -8.838 -4.201 1.00 11.23 O ATOM 234 OE2 GLU A 14 19.188 -6.866 -4.170 1.00 42.22 O ATOM 0 H GLU A 14 16.124 -9.747 -6.639 1.00 50.11 H new ATOM 0 HA GLU A 14 18.923 -9.498 -6.740 1.00 1.33 H new ATOM 0 HB2 GLU A 14 16.972 -10.720 -4.764 1.00 3.41 H new ATOM 0 HB3 GLU A 14 18.699 -10.710 -4.464 1.00 3.41 H new ATOM 0 HG2 GLU A 14 17.178 -8.169 -5.095 1.00 55.13 H new ATOM 0 HG3 GLU A 14 17.280 -8.802 -3.464 1.00 55.13 H new ATOM 241 N PHE A 15 17.738 -12.506 -7.218 1.00 23.24 N ATOM 242 CA PHE A 15 18.091 -13.865 -7.613 1.00 54.12 C ATOM 243 C PHE A 15 18.735 -13.879 -8.996 1.00 51.24 C ATOM 244 O PHE A 15 19.807 -14.453 -9.187 1.00 62.23 O ATOM 245 CB PHE A 15 16.849 -14.759 -7.608 1.00 14.42 C ATOM 246 CG PHE A 15 17.023 -16.022 -6.815 1.00 32.22 C ATOM 247 CD1 PHE A 15 17.887 -17.014 -7.248 1.00 65.25 C ATOM 248 CD2 PHE A 15 16.323 -16.218 -5.635 1.00 55.34 C ATOM 249 CE1 PHE A 15 18.049 -18.178 -6.521 1.00 31.20 C ATOM 250 CE2 PHE A 15 16.480 -17.380 -4.903 1.00 42.53 C ATOM 251 CZ PHE A 15 17.345 -18.361 -5.346 1.00 45.44 C ATOM 0 H PHE A 15 16.737 -12.311 -7.224 1.00 23.24 H new ATOM 0 HA PHE A 15 18.811 -14.251 -6.892 1.00 54.12 H new ATOM 0 HB2 PHE A 15 16.008 -14.197 -7.201 1.00 14.42 H new ATOM 0 HB3 PHE A 15 16.593 -15.017 -8.636 1.00 14.42 H new ATOM 0 HD1 PHE A 15 18.441 -16.876 -8.165 1.00 65.25 H new ATOM 0 HD2 PHE A 15 15.646 -15.453 -5.283 1.00 55.34 H new ATOM 0 HE1 PHE A 15 18.725 -18.944 -6.871 1.00 31.20 H new ATOM 0 HE2 PHE A 15 15.927 -17.520 -3.986 1.00 42.53 H new ATOM 0 HZ PHE A 15 17.471 -19.269 -4.775 1.00 45.44 H new ATOM 261 N ILE A 16 18.073 -13.243 -9.957 1.00 71.12 N ATOM 262 CA ILE A 16 18.581 -13.182 -11.322 1.00 53.31 C ATOM 263 C ILE A 16 19.885 -12.394 -11.389 1.00 31.34 C ATOM 264 O ILE A 16 20.703 -12.601 -12.285 1.00 23.22 O ATOM 265 CB ILE A 16 17.556 -12.538 -12.275 1.00 64.34 C ATOM 266 CG1 ILE A 16 16.184 -13.192 -12.101 1.00 61.23 C ATOM 267 CG2 ILE A 16 18.027 -12.658 -13.717 1.00 50.32 C ATOM 268 CD1 ILE A 16 16.192 -14.686 -12.341 1.00 13.34 C ATOM 0 H ILE A 16 17.184 -12.763 -9.816 1.00 71.12 H new ATOM 0 HA ILE A 16 18.764 -14.209 -11.637 1.00 53.31 H new ATOM 0 HB ILE A 16 17.467 -11.480 -12.029 1.00 64.34 H new ATOM 0 HG12 ILE A 16 15.823 -12.996 -11.091 1.00 61.23 H new ATOM 0 HG13 ILE A 16 15.478 -12.725 -12.788 1.00 61.23 H new ATOM 0 HG21 ILE A 16 17.293 -12.199 -14.379 1.00 50.32 H new ATOM 0 HG22 ILE A 16 18.985 -12.151 -13.830 1.00 50.32 H new ATOM 0 HG23 ILE A 16 18.141 -13.711 -13.976 1.00 50.32 H new ATOM 0 HD11 ILE A 16 15.186 -15.083 -12.200 1.00 13.34 H new ATOM 0 HD12 ILE A 16 16.523 -14.889 -13.360 1.00 13.34 H new ATOM 0 HD13 ILE A 16 16.872 -15.164 -11.636 1.00 13.34 H new ATOM 280 N LYS A 17 20.073 -11.491 -10.433 1.00 4.23 N ATOM 281 CA LYS A 17 21.279 -10.673 -10.379 1.00 64.22 C ATOM 282 C LYS A 17 22.529 -11.547 -10.363 1.00 22.54 C ATOM 283 O LYS A 17 23.606 -11.116 -10.773 1.00 32.12 O ATOM 284 CB LYS A 17 21.256 -9.774 -9.141 1.00 25.42 C ATOM 285 CG LYS A 17 20.446 -8.503 -9.327 1.00 21.33 C ATOM 286 CD LYS A 17 21.343 -7.301 -9.569 1.00 13.32 C ATOM 287 CE LYS A 17 20.537 -6.079 -9.984 1.00 30.20 C ATOM 288 NZ LYS A 17 21.412 -4.907 -10.266 1.00 35.34 N ATOM 0 H LYS A 17 19.405 -11.307 -9.684 1.00 4.23 H new ATOM 0 HA LYS A 17 21.305 -10.049 -11.272 1.00 64.22 H new ATOM 0 HB2 LYS A 17 20.847 -10.336 -8.302 1.00 25.42 H new ATOM 0 HB3 LYS A 17 22.279 -9.507 -8.877 1.00 25.42 H new ATOM 0 HG2 LYS A 17 19.764 -8.625 -10.169 1.00 21.33 H new ATOM 0 HG3 LYS A 17 19.833 -8.329 -8.443 1.00 21.33 H new ATOM 0 HD2 LYS A 17 21.905 -7.077 -8.663 1.00 13.32 H new ATOM 0 HD3 LYS A 17 22.071 -7.539 -10.345 1.00 13.32 H new ATOM 0 HE2 LYS A 17 19.950 -6.316 -10.871 1.00 30.20 H new ATOM 0 HE3 LYS A 17 19.831 -5.824 -9.193 1.00 30.20 H new ATOM 0 HZ1 LYS A 17 20.825 -4.095 -10.545 1.00 35.34 H new ATOM 0 HZ2 LYS A 17 21.954 -4.665 -9.412 1.00 35.34 H new ATOM 0 HZ3 LYS A 17 22.068 -5.142 -11.038 1.00 35.34 H new ATOM 302 N GLY A 18 22.378 -12.780 -9.887 1.00 11.23 N ATOM 303 CA GLY A 18 23.502 -13.695 -9.827 1.00 63.42 C ATOM 304 C GLY A 18 23.232 -14.994 -10.560 1.00 72.24 C ATOM 305 O GLY A 18 24.149 -15.614 -11.100 1.00 11.24 O ATOM 0 H GLY A 18 21.497 -13.161 -9.542 1.00 11.23 H new ATOM 0 HA2 GLY A 18 24.381 -13.215 -10.257 1.00 63.42 H new ATOM 0 HA3 GLY A 18 23.735 -13.911 -8.784 1.00 63.42 H new ATOM 309 N PHE A 19 21.969 -15.409 -10.580 1.00 24.12 N ATOM 310 CA PHE A 19 21.581 -16.645 -11.250 1.00 51.51 C ATOM 311 C PHE A 19 21.491 -16.439 -12.759 1.00 64.55 C ATOM 312 O PHE A 19 21.656 -17.380 -13.536 1.00 2.44 O ATOM 313 CB PHE A 19 20.238 -17.142 -10.711 1.00 0.40 C ATOM 314 CG PHE A 19 19.637 -18.249 -11.529 1.00 13.24 C ATOM 315 CD1 PHE A 19 18.799 -17.964 -12.595 1.00 33.13 C ATOM 316 CD2 PHE A 19 19.910 -19.574 -11.231 1.00 72.34 C ATOM 317 CE1 PHE A 19 18.244 -18.981 -13.348 1.00 35.20 C ATOM 318 CE2 PHE A 19 19.358 -20.596 -11.981 1.00 52.35 C ATOM 319 CZ PHE A 19 18.524 -20.298 -13.042 1.00 23.52 C ATOM 0 H PHE A 19 21.197 -14.908 -10.140 1.00 24.12 H new ATOM 0 HA PHE A 19 22.346 -17.395 -11.048 1.00 51.51 H new ATOM 0 HB2 PHE A 19 20.373 -17.490 -9.687 1.00 0.40 H new ATOM 0 HB3 PHE A 19 19.539 -16.307 -10.675 1.00 0.40 H new ATOM 0 HD1 PHE A 19 18.577 -16.936 -12.840 1.00 33.13 H new ATOM 0 HD2 PHE A 19 20.562 -19.811 -10.403 1.00 72.34 H new ATOM 0 HE1 PHE A 19 17.591 -18.746 -14.176 1.00 35.20 H new ATOM 0 HE2 PHE A 19 19.578 -21.625 -11.738 1.00 52.35 H new ATOM 0 HZ PHE A 19 18.092 -21.094 -13.631 1.00 23.52 H new