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 -2.442 -4.013 -2.771 1.00 22.41 N ATOM 24 CA LYS A 2 -1.752 -5.286 -2.594 1.00 55.01 C ATOM 25 C LYS A 2 -0.252 -5.129 -2.822 1.00 15.51 C ATOM 26 O LYS A 2 0.559 -5.658 -2.062 1.00 51.33 O ATOM 27 CB LYS A 2 -2.318 -6.334 -3.556 1.00 1.34 C ATOM 28 CG LYS A 2 -3.623 -6.951 -3.084 1.00 11.24 C ATOM 29 CD LYS A 2 -4.613 -7.103 -4.226 1.00 53.21 C ATOM 30 CE LYS A 2 -5.906 -7.754 -3.760 1.00 15.20 C ATOM 31 NZ LYS A 2 -6.871 -7.935 -4.880 1.00 15.43 N ATOM 0 HA LYS A 2 -1.913 -5.618 -1.568 1.00 55.01 H new ATOM 0 HB2 LYS A 2 -2.476 -5.873 -4.531 1.00 1.34 H new ATOM 0 HB3 LYS A 2 -1.581 -7.125 -3.693 1.00 1.34 H new ATOM 0 HG2 LYS A 2 -3.426 -7.927 -2.640 1.00 11.24 H new ATOM 0 HG3 LYS A 2 -4.060 -6.328 -2.303 1.00 11.24 H new ATOM 0 HD2 LYS A 2 -4.831 -6.124 -4.653 1.00 53.21 H new ATOM 0 HD3 LYS A 2 -4.167 -7.704 -5.018 1.00 53.21 H new ATOM 0 HE2 LYS A 2 -5.684 -8.722 -3.312 1.00 15.20 H new ATOM 0 HE3 LYS A 2 -6.362 -7.140 -2.983 1.00 15.20 H new ATOM 0 HZ1 LYS A 2 -7.739 -8.382 -4.522 1.00 15.43 H new ATOM 0 HZ2 LYS A 2 -7.103 -7.009 -5.292 1.00 15.43 H new ATOM 0 HZ3 LYS A 2 -6.446 -8.542 -5.610 1.00 15.43 H new ATOM 45 N TRP A 3 0.108 -4.397 -3.870 1.00 62.53 N ATOM 46 CA TRP A 3 1.511 -4.169 -4.196 1.00 65.54 C ATOM 47 C TRP A 3 2.241 -5.490 -4.417 1.00 33.35 C ATOM 48 O TRP A 3 3.303 -5.727 -3.843 1.00 11.23 O ATOM 49 CB TRP A 3 2.193 -3.376 -3.081 1.00 23.04 C ATOM 50 CG TRP A 3 1.682 -1.973 -2.951 1.00 74.22 C ATOM 51 CD1 TRP A 3 1.194 -1.183 -3.953 1.00 2.02 C ATOM 52 CD2 TRP A 3 1.609 -1.195 -1.752 1.00 12.22 C ATOM 53 NE1 TRP A 3 0.823 0.040 -3.448 1.00 72.11 N ATOM 54 CE2 TRP A 3 1.066 0.058 -2.100 1.00 62.43 C ATOM 55 CE3 TRP A 3 1.947 -1.434 -0.417 1.00 70.43 C ATOM 56 CZ2 TRP A 3 0.857 1.065 -1.162 1.00 74.30 C ATOM 57 CZ3 TRP A 3 1.739 -0.434 0.513 1.00 54.34 C ATOM 58 CH2 TRP A 3 1.197 0.803 0.137 1.00 30.13 C ATOM 0 H TRP A 3 -0.551 -3.952 -4.508 1.00 62.53 H new ATOM 0 HA TRP A 3 1.554 -3.593 -5.120 1.00 65.54 H new ATOM 0 HB2 TRP A 3 2.049 -3.897 -2.134 1.00 23.04 H new ATOM 0 HB3 TRP A 3 3.266 -3.348 -3.269 1.00 23.04 H new ATOM 0 HD1 TRP A 3 1.112 -1.476 -4.989 1.00 2.02 H new ATOM 0 HE1 TRP A 3 0.430 0.810 -3.989 1.00 72.11 H new ATOM 0 HE3 TRP A 3 2.364 -2.384 -0.118 1.00 70.43 H new ATOM 0 HZ2 TRP A 3 0.441 2.019 -1.450 1.00 74.30 H new ATOM 0 HZ3 TRP A 3 1.998 -0.608 1.547 1.00 54.34 H new ATOM 0 HH2 TRP A 3 1.045 1.564 0.888 1.00 30.13 H new ATOM 69 N GLY A 4 1.663 -6.348 -5.252 1.00 21.50 N ATOM 70 CA GLY A 4 2.273 -7.635 -5.533 1.00 21.13 C ATOM 71 C GLY A 4 3.168 -7.598 -6.756 1.00 35.12 C ATOM 72 O GLY A 4 3.486 -8.639 -7.332 1.00 11.44 O ATOM 0 H GLY A 4 0.784 -6.175 -5.739 1.00 21.50 H new ATOM 0 HA2 GLY A 4 2.857 -7.953 -4.669 1.00 21.13 H new ATOM 0 HA3 GLY A 4 1.491 -8.380 -5.681 1.00 21.13 H new ATOM 76 N TRP A 5 3.572 -6.398 -7.154 1.00 43.24 N ATOM 77 CA TRP A 5 4.434 -6.230 -8.319 1.00 4.21 C ATOM 78 C TRP A 5 5.890 -6.511 -7.964 1.00 2.45 C ATOM 79 O TRP A 5 6.522 -7.394 -8.544 1.00 30.50 O ATOM 80 CB TRP A 5 4.298 -4.814 -8.880 1.00 55.53 C ATOM 81 CG TRP A 5 2.879 -4.420 -9.159 1.00 14.51 C ATOM 82 CD1 TRP A 5 1.822 -5.258 -9.371 1.00 72.13 C ATOM 83 CD2 TRP A 5 2.363 -3.088 -9.257 1.00 55.31 C ATOM 84 NE1 TRP A 5 0.680 -4.528 -9.596 1.00 12.33 N ATOM 85 CE2 TRP A 5 0.985 -3.194 -9.530 1.00 54.11 C ATOM 86 CE3 TRP A 5 2.930 -1.816 -9.139 1.00 54.00 C ATOM 87 CZ2 TRP A 5 0.169 -2.076 -9.687 1.00 60.54 C ATOM 88 CZ3 TRP A 5 2.119 -0.708 -9.296 1.00 12.02 C ATOM 89 CH2 TRP A 5 0.751 -0.844 -9.567 1.00 13.32 C ATOM 0 H TRP A 5 3.317 -5.527 -6.688 1.00 43.24 H new ATOM 0 HA TRP A 5 4.120 -6.946 -9.078 1.00 4.21 H new ATOM 0 HB2 TRP A 5 4.731 -4.107 -8.172 1.00 55.53 H new ATOM 0 HB3 TRP A 5 4.876 -4.738 -9.801 1.00 55.53 H new ATOM 0 HD1 TRP A 5 1.876 -6.337 -9.363 1.00 72.13 H new ATOM 0 HE1 TRP A 5 -0.245 -4.916 -9.782 1.00 12.33 H new ATOM 0 HE3 TRP A 5 3.983 -1.701 -8.929 1.00 54.00 H new ATOM 0 HZ2 TRP A 5 -0.886 -2.178 -9.896 1.00 60.54 H new ATOM 0 HZ3 TRP A 5 2.547 0.280 -9.208 1.00 12.02 H new ATOM 0 HH2 TRP A 5 0.144 0.042 -9.683 1.00 13.32 H new ATOM 100 N LEU A 6 6.418 -5.754 -7.007 1.00 73.33 N ATOM 101 CA LEU A 6 7.801 -5.923 -6.574 1.00 55.51 C ATOM 102 C LEU A 6 7.997 -7.272 -5.890 1.00 15.52 C ATOM 103 O LEU A 6 9.094 -7.827 -5.895 1.00 24.53 O ATOM 104 CB LEU A 6 8.199 -4.793 -5.623 1.00 12.30 C ATOM 105 CG LEU A 6 7.880 -3.374 -6.096 1.00 2.24 C ATOM 106 CD1 LEU A 6 6.774 -2.765 -5.248 1.00 2.50 C ATOM 107 CD2 LEU A 6 9.128 -2.504 -6.052 1.00 63.32 C ATOM 0 H LEU A 6 5.910 -5.018 -6.517 1.00 73.33 H new ATOM 0 HA LEU A 6 8.439 -5.889 -7.457 1.00 55.51 H new ATOM 0 HB2 LEU A 6 7.701 -4.957 -4.668 1.00 12.30 H new ATOM 0 HB3 LEU A 6 9.271 -4.861 -5.439 1.00 12.30 H new ATOM 0 HG LEU A 6 7.533 -3.425 -7.128 1.00 2.24 H new ATOM 0 HD11 LEU A 6 6.560 -1.755 -5.599 1.00 2.50 H new ATOM 0 HD12 LEU A 6 5.875 -3.375 -5.330 1.00 2.50 H new ATOM 0 HD13 LEU A 6 7.093 -2.727 -4.206 1.00 2.50 H new ATOM 0 HD21 LEU A 6 8.882 -1.498 -6.392 1.00 63.32 H new ATOM 0 HD22 LEU A 6 9.505 -2.460 -5.030 1.00 63.32 H new ATOM 0 HD23 LEU A 6 9.892 -2.930 -6.702 1.00 63.32 H new ATOM 119 N ALA A 7 6.924 -7.793 -5.304 1.00 31.24 N ATOM 120 CA ALA A 7 6.977 -9.079 -4.619 1.00 51.00 C ATOM 121 C ALA A 7 7.207 -10.218 -5.607 1.00 14.22 C ATOM 122 O ALA A 7 7.791 -11.244 -5.260 1.00 31.32 O ATOM 123 CB ALA A 7 5.696 -9.311 -3.832 1.00 13.13 C ATOM 0 H ALA A 7 6.008 -7.345 -5.290 1.00 31.24 H new ATOM 0 HA ALA A 7 7.818 -9.059 -3.926 1.00 51.00 H new ATOM 0 HB1 ALA A 7 5.750 -10.275 -3.326 1.00 13.13 H new ATOM 0 HB2 ALA A 7 5.575 -8.519 -3.093 1.00 13.13 H new ATOM 0 HB3 ALA A 7 4.845 -9.306 -4.513 1.00 13.13 H new ATOM 129 N TRP A 8 6.743 -10.030 -6.837 1.00 0.11 N ATOM 130 CA TRP A 8 6.898 -11.043 -7.875 1.00 13.11 C ATOM 131 C TRP A 8 8.196 -10.836 -8.648 1.00 34.41 C ATOM 132 O TRP A 8 8.768 -11.785 -9.185 1.00 35.23 O ATOM 133 CB TRP A 8 5.707 -11.006 -8.834 1.00 51.21 C ATOM 134 CG TRP A 8 4.465 -11.620 -8.263 1.00 71.30 C ATOM 135 CD1 TRP A 8 4.108 -11.675 -6.946 1.00 5.12 C ATOM 136 CD2 TRP A 8 3.417 -12.269 -8.992 1.00 12.05 C ATOM 137 NE1 TRP A 8 2.902 -12.319 -6.812 1.00 11.55 N ATOM 138 CE2 TRP A 8 2.456 -12.692 -8.052 1.00 4.11 C ATOM 139 CE3 TRP A 8 3.195 -12.532 -10.346 1.00 1.20 C ATOM 140 CZ2 TRP A 8 1.295 -13.363 -8.425 1.00 63.44 C ATOM 141 CZ3 TRP A 8 2.042 -13.199 -10.715 1.00 44.41 C ATOM 142 CH2 TRP A 8 1.104 -13.608 -9.758 1.00 50.42 C ATOM 0 H TRP A 8 6.257 -9.186 -7.140 1.00 0.11 H new ATOM 0 HA TRP A 8 6.937 -12.020 -7.392 1.00 13.11 H new ATOM 0 HB2 TRP A 8 5.500 -9.971 -9.105 1.00 51.21 H new ATOM 0 HB3 TRP A 8 5.973 -11.529 -9.753 1.00 51.21 H new ATOM 0 HD1 TRP A 8 4.689 -11.271 -6.130 1.00 5.12 H new ATOM 0 HE1 TRP A 8 2.417 -12.491 -5.931 1.00 11.55 H new ATOM 0 HE3 TRP A 8 3.912 -12.220 -11.091 1.00 1.20 H new ATOM 0 HZ2 TRP A 8 0.571 -13.679 -7.689 1.00 63.44 H new ATOM 0 HZ3 TRP A 8 1.861 -13.408 -11.759 1.00 44.41 H new ATOM 0 HH2 TRP A 8 0.213 -14.127 -10.078 1.00 50.42 H new ATOM 153 N VAL A 9 8.656 -9.591 -8.701 1.00 1.52 N ATOM 154 CA VAL A 9 9.888 -9.260 -9.408 1.00 31.25 C ATOM 155 C VAL A 9 11.113 -9.601 -8.566 1.00 14.43 C ATOM 156 O VAL A 9 12.185 -9.887 -9.099 1.00 11.53 O ATOM 157 CB VAL A 9 9.936 -7.767 -9.784 1.00 21.41 C ATOM 158 CG1 VAL A 9 11.233 -7.441 -10.509 1.00 53.00 C ATOM 159 CG2 VAL A 9 8.731 -7.394 -10.634 1.00 43.32 C ATOM 0 H VAL A 9 8.194 -8.794 -8.263 1.00 1.52 H new ATOM 0 HA VAL A 9 9.900 -9.857 -10.320 1.00 31.25 H new ATOM 0 HB VAL A 9 9.902 -7.177 -8.868 1.00 21.41 H new ATOM 0 HG11 VAL A 9 11.249 -6.382 -10.767 1.00 53.00 H new ATOM 0 HG12 VAL A 9 12.079 -7.670 -9.861 1.00 53.00 H new ATOM 0 HG13 VAL A 9 11.301 -8.037 -11.419 1.00 53.00 H new ATOM 0 HG21 VAL A 9 8.780 -6.336 -10.891 1.00 43.32 H new ATOM 0 HG22 VAL A 9 8.731 -7.989 -11.547 1.00 43.32 H new ATOM 0 HG23 VAL A 9 7.816 -7.589 -10.074 1.00 43.32 H new ATOM 169 N ASP A 10 10.945 -9.568 -7.248 1.00 65.33 N ATOM 170 CA ASP A 10 12.037 -9.875 -6.331 1.00 61.13 C ATOM 171 C ASP A 10 12.645 -11.238 -6.647 1.00 32.44 C ATOM 172 O ASP A 10 13.833 -11.362 -6.944 1.00 41.11 O ATOM 173 CB ASP A 10 11.540 -9.847 -4.885 1.00 41.51 C ATOM 174 CG ASP A 10 12.247 -10.863 -4.010 1.00 34.10 C ATOM 175 OD1 ASP A 10 13.495 -10.880 -4.011 1.00 21.13 O ATOM 176 OD2 ASP A 10 11.551 -11.642 -3.325 1.00 20.20 O ATOM 0 H ASP A 10 10.064 -9.332 -6.791 1.00 65.33 H new ATOM 0 HA ASP A 10 12.809 -9.115 -6.456 1.00 61.13 H new ATOM 0 HB2 ASP A 10 11.689 -8.849 -4.472 1.00 41.51 H new ATOM 0 HB3 ASP A 10 10.468 -10.041 -4.869 1.00 41.51 H new ATOM 181 N PRO A 11 11.812 -12.288 -6.579 1.00 51.45 N ATOM 182 CA PRO A 11 12.245 -13.661 -6.854 1.00 1.11 C ATOM 183 C PRO A 11 12.565 -13.884 -8.328 1.00 31.30 C ATOM 184 O PRO A 11 13.232 -14.854 -8.688 1.00 50.31 O ATOM 185 CB PRO A 11 11.038 -14.504 -6.435 1.00 2.02 C ATOM 186 CG PRO A 11 9.871 -13.587 -6.568 1.00 23.43 C ATOM 187 CD PRO A 11 10.383 -12.214 -6.231 1.00 61.10 C ATOM 0 HA PRO A 11 13.163 -13.913 -6.323 1.00 1.11 H new ATOM 0 HB2 PRO A 11 10.927 -15.381 -7.073 1.00 2.02 H new ATOM 0 HB3 PRO A 11 11.143 -14.865 -5.412 1.00 2.02 H new ATOM 0 HG2 PRO A 11 9.466 -13.615 -7.580 1.00 23.43 H new ATOM 0 HG3 PRO A 11 9.066 -13.880 -5.894 1.00 23.43 H new ATOM 0 HD2 PRO A 11 9.869 -11.442 -6.804 1.00 61.10 H new ATOM 0 HD3 PRO A 11 10.238 -11.979 -5.177 1.00 61.10 H new ATOM 195 N ALA A 12 12.085 -12.981 -9.176 1.00 50.13 N ATOM 196 CA ALA A 12 12.322 -13.078 -10.611 1.00 62.52 C ATOM 197 C ALA A 12 13.766 -12.726 -10.954 1.00 73.02 C ATOM 198 O ALA A 12 14.532 -13.577 -11.408 1.00 55.51 O ATOM 199 CB ALA A 12 11.362 -12.173 -11.368 1.00 13.13 C ATOM 0 H ALA A 12 11.529 -12.173 -8.894 1.00 50.13 H new ATOM 0 HA ALA A 12 12.145 -14.110 -10.914 1.00 62.52 H new ATOM 0 HB1 ALA A 12 11.551 -12.256 -12.438 1.00 13.13 H new ATOM 0 HB2 ALA A 12 10.336 -12.473 -11.156 1.00 13.13 H new ATOM 0 HB3 ALA A 12 11.510 -11.140 -11.053 1.00 13.13 H new ATOM 205 N TYR A 13 14.130 -11.468 -10.735 1.00 44.31 N ATOM 206 CA TYR A 13 15.482 -11.002 -11.024 1.00 74.22 C ATOM 207 C TYR A 13 16.521 -11.896 -10.355 1.00 32.41 C ATOM 208 O TYR A 13 17.477 -12.338 -10.991 1.00 73.32 O ATOM 209 CB TYR A 13 15.657 -9.557 -10.554 1.00 62.22 C ATOM 210 CG TYR A 13 16.398 -8.685 -11.543 1.00 14.34 C ATOM 211 CD1 TYR A 13 17.757 -8.860 -11.772 1.00 31.24 C ATOM 212 CD2 TYR A 13 15.739 -7.685 -12.247 1.00 15.45 C ATOM 213 CE1 TYR A 13 18.438 -8.065 -12.673 1.00 72.12 C ATOM 214 CE2 TYR A 13 16.411 -6.886 -13.151 1.00 10.21 C ATOM 215 CZ TYR A 13 17.760 -7.080 -13.361 1.00 4.34 C ATOM 216 OH TYR A 13 18.434 -6.285 -14.260 1.00 22.13 O ATOM 0 H TYR A 13 13.509 -10.752 -10.358 1.00 44.31 H new ATOM 0 HA TYR A 13 15.632 -11.047 -12.103 1.00 74.22 H new ATOM 0 HB2 TYR A 13 14.675 -9.124 -10.365 1.00 62.22 H new ATOM 0 HB3 TYR A 13 16.195 -9.555 -9.606 1.00 62.22 H new ATOM 0 HD1 TYR A 13 18.290 -9.631 -11.236 1.00 31.24 H new ATOM 0 HD2 TYR A 13 14.683 -7.530 -12.085 1.00 15.45 H new ATOM 0 HE1 TYR A 13 19.495 -8.214 -12.838 1.00 72.12 H new ATOM 0 HE2 TYR A 13 15.883 -6.114 -13.690 1.00 10.21 H new ATOM 0 HH TYR A 13 17.811 -5.642 -14.660 1.00 22.13 H new ATOM 226 N GLU A 14 16.325 -12.159 -9.066 1.00 55.44 N ATOM 227 CA GLU A 14 17.244 -13.000 -8.310 1.00 45.10 C ATOM 228 C GLU A 14 17.477 -14.329 -9.023 1.00 4.02 C ATOM 229 O GLU A 14 18.587 -14.862 -9.019 1.00 21.22 O ATOM 230 CB GLU A 14 16.700 -13.252 -6.902 1.00 40.05 C ATOM 231 CG GLU A 14 16.745 -12.027 -6.004 1.00 72.31 C ATOM 232 CD GLU A 14 17.702 -12.193 -4.840 1.00 3.50 C ATOM 233 OE1 GLU A 14 17.519 -13.144 -4.052 1.00 73.11 O ATOM 234 OE2 GLU A 14 18.634 -11.371 -4.716 1.00 44.14 O ATOM 0 H GLU A 14 15.538 -11.801 -8.525 1.00 55.44 H new ATOM 0 HA GLU A 14 18.197 -12.476 -8.235 1.00 45.10 H new ATOM 0 HB2 GLU A 14 15.670 -13.600 -6.977 1.00 40.05 H new ATOM 0 HB3 GLU A 14 17.274 -14.054 -6.438 1.00 40.05 H new ATOM 0 HG2 GLU A 14 17.042 -11.160 -6.593 1.00 72.31 H new ATOM 0 HG3 GLU A 14 15.745 -11.825 -5.621 1.00 72.31 H new ATOM 241 N PHE A 15 16.423 -14.859 -9.633 1.00 53.25 N ATOM 242 CA PHE A 15 16.511 -16.126 -10.349 1.00 73.23 C ATOM 243 C PHE A 15 17.293 -15.963 -11.649 1.00 61.43 C ATOM 244 O PHE A 15 18.095 -16.823 -12.015 1.00 73.53 O ATOM 245 CB PHE A 15 15.110 -16.666 -10.648 1.00 5.02 C ATOM 246 CG PHE A 15 14.783 -17.928 -9.902 1.00 13.44 C ATOM 247 CD1 PHE A 15 15.632 -19.021 -9.957 1.00 75.42 C ATOM 248 CD2 PHE A 15 13.626 -18.020 -9.144 1.00 42.32 C ATOM 249 CE1 PHE A 15 15.332 -20.184 -9.272 1.00 53.32 C ATOM 250 CE2 PHE A 15 13.321 -19.179 -8.457 1.00 24.34 C ATOM 251 CZ PHE A 15 14.176 -20.262 -8.520 1.00 30.41 C ATOM 0 H PHE A 15 15.497 -14.431 -9.646 1.00 53.25 H new ATOM 0 HA PHE A 15 17.039 -16.837 -9.714 1.00 73.23 H new ATOM 0 HB2 PHE A 15 14.374 -15.903 -10.396 1.00 5.02 H new ATOM 0 HB3 PHE A 15 15.022 -16.853 -11.718 1.00 5.02 H new ATOM 0 HD1 PHE A 15 16.538 -18.964 -10.541 1.00 75.42 H new ATOM 0 HD2 PHE A 15 12.955 -17.175 -9.090 1.00 42.32 H new ATOM 0 HE1 PHE A 15 16.001 -21.030 -9.325 1.00 53.32 H new ATOM 0 HE2 PHE A 15 12.415 -19.238 -7.872 1.00 24.34 H new ATOM 0 HZ PHE A 15 13.941 -21.169 -7.982 1.00 30.41 H new ATOM 261 N ILE A 16 17.054 -14.855 -12.342 1.00 75.20 N ATOM 262 CA ILE A 16 17.735 -14.579 -13.600 1.00 64.24 C ATOM 263 C ILE A 16 19.233 -14.389 -13.384 1.00 71.51 C ATOM 264 O ILE A 16 20.052 -14.920 -14.134 1.00 63.33 O ATOM 265 CB ILE A 16 17.164 -13.324 -14.287 1.00 22.33 C ATOM 266 CG1 ILE A 16 15.666 -13.496 -14.547 1.00 3.21 C ATOM 267 CG2 ILE A 16 17.905 -13.048 -15.587 1.00 30.05 C ATOM 268 CD1 ILE A 16 15.345 -14.611 -15.517 1.00 23.20 C ATOM 0 H ILE A 16 16.393 -14.134 -12.053 1.00 75.20 H new ATOM 0 HA ILE A 16 17.569 -15.443 -14.244 1.00 64.24 H new ATOM 0 HB ILE A 16 17.303 -12.470 -13.624 1.00 22.33 H new ATOM 0 HG12 ILE A 16 15.162 -13.692 -13.601 1.00 3.21 H new ATOM 0 HG13 ILE A 16 15.263 -12.561 -14.935 1.00 3.21 H new ATOM 0 HG21 ILE A 16 17.490 -12.158 -16.061 1.00 30.05 H new ATOM 0 HG22 ILE A 16 18.962 -12.887 -15.376 1.00 30.05 H new ATOM 0 HG23 ILE A 16 17.794 -13.901 -16.257 1.00 30.05 H new ATOM 0 HD11 ILE A 16 14.265 -14.675 -15.653 1.00 23.20 H new ATOM 0 HD12 ILE A 16 15.821 -14.407 -16.476 1.00 23.20 H new ATOM 0 HD13 ILE A 16 15.717 -15.556 -15.121 1.00 23.20 H new ATOM 280 N LYS A 17 19.584 -13.630 -12.352 1.00 25.10 N ATOM 281 CA LYS A 17 20.984 -13.372 -12.033 1.00 54.20 C ATOM 282 C LYS A 17 21.684 -14.650 -11.584 1.00 63.12 C ATOM 283 O LYS A 17 22.898 -14.788 -11.731 1.00 31.52 O ATOM 284 CB LYS A 17 21.090 -12.308 -10.938 1.00 44.33 C ATOM 285 CG LYS A 17 20.433 -12.713 -9.630 1.00 50.43 C ATOM 286 CD LYS A 17 20.632 -11.657 -8.556 1.00 54.50 C ATOM 287 CE LYS A 17 22.088 -11.563 -8.129 1.00 44.21 C ATOM 288 NZ LYS A 17 22.593 -10.163 -8.184 1.00 4.14 N ATOM 0 H LYS A 17 18.919 -13.182 -11.722 1.00 25.10 H new ATOM 0 HA LYS A 17 21.476 -13.007 -12.935 1.00 54.20 H new ATOM 0 HB2 LYS A 17 22.142 -12.091 -10.754 1.00 44.33 H new ATOM 0 HB3 LYS A 17 20.632 -11.385 -11.294 1.00 44.33 H new ATOM 0 HG2 LYS A 17 19.367 -12.873 -9.791 1.00 50.43 H new ATOM 0 HG3 LYS A 17 20.850 -13.661 -9.291 1.00 50.43 H new ATOM 0 HD2 LYS A 17 20.298 -10.689 -8.930 1.00 54.50 H new ATOM 0 HD3 LYS A 17 20.013 -11.895 -7.691 1.00 54.50 H new ATOM 0 HE2 LYS A 17 22.195 -11.948 -7.115 1.00 44.21 H new ATOM 0 HE3 LYS A 17 22.697 -12.195 -8.775 1.00 44.21 H new ATOM 0 HZ1 LYS A 17 23.589 -10.141 -7.886 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 22.515 -9.804 -9.157 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 22.028 -9.565 -7.548 1.00 4.14 H new ATOM 302 N GLY A 18 20.911 -15.583 -11.038 1.00 33.43 N ATOM 303 CA GLY A 18 21.475 -16.839 -10.577 1.00 41.44 C ATOM 304 C GLY A 18 21.563 -17.874 -11.681 1.00 32.11 C ATOM 305 O GLY A 18 22.380 -18.792 -11.617 1.00 65.31 O ATOM 0 H GLY A 18 19.904 -15.492 -10.906 1.00 33.43 H new ATOM 0 HA2 GLY A 18 22.471 -16.660 -10.171 1.00 41.44 H new ATOM 0 HA3 GLY A 18 20.865 -17.231 -9.763 1.00 41.44 H new ATOM 309 N PHE A 19 20.717 -17.728 -12.696 1.00 21.24 N ATOM 310 CA PHE A 19 20.701 -18.660 -13.817 1.00 74.11 C ATOM 311 C PHE A 19 21.790 -18.314 -14.828 1.00 23.43 C ATOM 312 O PHE A 19 22.311 -19.189 -15.519 1.00 53.45 O ATOM 313 CB PHE A 19 19.332 -18.644 -14.501 1.00 33.33 C ATOM 314 CG PHE A 19 18.610 -19.959 -14.427 1.00 73.31 C ATOM 315 CD1 PHE A 19 18.446 -20.608 -13.214 1.00 1.02 C ATOM 316 CD2 PHE A 19 18.095 -20.547 -15.571 1.00 61.15 C ATOM 317 CE1 PHE A 19 17.782 -21.818 -13.142 1.00 72.04 C ATOM 318 CE2 PHE A 19 17.430 -21.757 -15.506 1.00 53.43 C ATOM 319 CZ PHE A 19 17.274 -22.394 -14.291 1.00 11.54 C ATOM 0 H PHE A 19 20.034 -16.973 -12.765 1.00 21.24 H new ATOM 0 HA PHE A 19 20.895 -19.660 -13.428 1.00 74.11 H new ATOM 0 HB2 PHE A 19 18.714 -17.873 -14.041 1.00 33.33 H new ATOM 0 HB3 PHE A 19 19.461 -18.368 -15.547 1.00 33.33 H new ATOM 0 HD1 PHE A 19 18.842 -20.163 -12.313 1.00 1.02 H new ATOM 0 HD2 PHE A 19 18.215 -20.054 -16.525 1.00 61.15 H new ATOM 0 HE1 PHE A 19 17.660 -22.312 -12.190 1.00 72.04 H new ATOM 0 HE2 PHE A 19 17.033 -22.204 -16.405 1.00 53.43 H new ATOM 0 HZ PHE A 19 16.756 -23.340 -14.239 1.00 11.54 H new