USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 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+ -163:sc= -0.0181 (180deg=-0.25) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= 0.393 (180deg=0.384) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -2.243 -3.039 -3.339 1.00 72.41 N ATOM 24 CA LYS A 2 -1.808 -4.335 -2.831 1.00 34.10 C ATOM 25 C LYS A 2 -0.292 -4.475 -2.924 1.00 13.03 C ATOM 26 O LYS A 2 0.323 -5.197 -2.139 1.00 74.43 O ATOM 27 CB LYS A 2 -2.484 -5.465 -3.611 1.00 51.15 C ATOM 28 CG LYS A 2 -2.310 -5.353 -5.116 1.00 72.32 C ATOM 29 CD LYS A 2 -1.112 -6.153 -5.600 1.00 0.21 C ATOM 30 CE LYS A 2 -1.541 -7.450 -6.269 1.00 43.43 C ATOM 31 NZ LYS A 2 -2.461 -8.241 -5.407 1.00 21.23 N ATOM 0 HA LYS A 2 -2.098 -4.402 -1.782 1.00 34.10 H new ATOM 0 HB2 LYS A 2 -2.078 -6.420 -3.277 1.00 51.15 H new ATOM 0 HB3 LYS A 2 -3.548 -5.471 -3.376 1.00 51.15 H new ATOM 0 HG2 LYS A 2 -3.212 -5.708 -5.615 1.00 72.32 H new ATOM 0 HG3 LYS A 2 -2.185 -4.306 -5.392 1.00 72.32 H new ATOM 0 HD2 LYS A 2 -0.533 -5.554 -6.303 1.00 0.21 H new ATOM 0 HD3 LYS A 2 -0.458 -6.376 -4.757 1.00 0.21 H new ATOM 0 HE2 LYS A 2 -2.034 -7.225 -7.215 1.00 43.43 H new ATOM 0 HE3 LYS A 2 -0.659 -8.047 -6.503 1.00 43.43 H new ATOM 0 HZ1 LYS A 2 -2.503 -9.221 -5.752 1.00 21.23 H new ATOM 0 HZ2 LYS A 2 -2.112 -8.233 -4.427 1.00 21.23 H new ATOM 0 HZ3 LYS A 2 -3.412 -7.822 -5.438 1.00 21.23 H new ATOM 45 N TRP A 3 0.303 -3.779 -3.885 1.00 45.00 N ATOM 46 CA TRP A 3 1.748 -3.825 -4.078 1.00 64.04 C ATOM 47 C TRP A 3 2.241 -5.266 -4.163 1.00 54.44 C ATOM 48 O TRP A 3 2.917 -5.755 -3.260 1.00 10.22 O ATOM 49 CB TRP A 3 2.460 -3.097 -2.937 1.00 52.50 C ATOM 50 CG TRP A 3 2.360 -1.604 -3.031 1.00 60.04 C ATOM 51 CD1 TRP A 3 2.542 -0.839 -4.148 1.00 71.53 C ATOM 52 CD2 TRP A 3 2.057 -0.696 -1.967 1.00 34.45 C ATOM 53 NE1 TRP A 3 2.370 0.489 -3.842 1.00 31.12 N ATOM 54 CE2 TRP A 3 2.071 0.603 -2.510 1.00 54.10 C ATOM 55 CE3 TRP A 3 1.772 -0.855 -0.608 1.00 4.15 C ATOM 56 CZ2 TRP A 3 1.813 1.734 -1.740 1.00 54.34 C ATOM 57 CZ3 TRP A 3 1.517 0.269 0.155 1.00 31.20 C ATOM 58 CH2 TRP A 3 1.537 1.550 -0.413 1.00 25.33 C ATOM 0 H TRP A 3 -0.192 -3.176 -4.543 1.00 45.00 H new ATOM 0 HA TRP A 3 1.979 -3.325 -5.019 1.00 64.04 H new ATOM 0 HB2 TRP A 3 2.036 -3.423 -1.987 1.00 52.50 H new ATOM 0 HB3 TRP A 3 3.512 -3.384 -2.933 1.00 52.50 H new ATOM 0 HD1 TRP A 3 2.785 -1.222 -5.128 1.00 71.53 H new ATOM 0 HE1 TRP A 3 2.452 1.264 -4.500 1.00 31.12 H new ATOM 0 HE3 TRP A 3 1.751 -1.838 -0.162 1.00 4.15 H new ATOM 0 HZ2 TRP A 3 1.830 2.722 -2.175 1.00 54.34 H new ATOM 0 HZ3 TRP A 3 1.299 0.158 1.207 1.00 31.20 H new ATOM 0 HH2 TRP A 3 1.331 2.408 0.209 1.00 25.33 H new ATOM 69 N GLY A 4 1.897 -5.941 -5.256 1.00 54.31 N ATOM 70 CA GLY A 4 2.313 -7.319 -5.438 1.00 73.02 C ATOM 71 C GLY A 4 3.292 -7.483 -6.584 1.00 12.43 C ATOM 72 O GLY A 4 3.524 -8.595 -7.056 1.00 24.41 O ATOM 0 H GLY A 4 1.338 -5.558 -6.018 1.00 54.31 H new ATOM 0 HA2 GLY A 4 2.772 -7.681 -4.518 1.00 73.02 H new ATOM 0 HA3 GLY A 4 1.436 -7.939 -5.622 1.00 73.02 H new ATOM 76 N TRP A 5 3.865 -6.372 -7.033 1.00 21.04 N ATOM 77 CA TRP A 5 4.823 -6.397 -8.132 1.00 25.42 C ATOM 78 C TRP A 5 6.206 -6.810 -7.639 1.00 61.22 C ATOM 79 O TRP A 5 6.844 -7.691 -8.217 1.00 24.22 O ATOM 80 CB TRP A 5 4.896 -5.025 -8.804 1.00 25.33 C ATOM 81 CG TRP A 5 3.550 -4.431 -9.089 1.00 23.03 C ATOM 82 CD1 TRP A 5 2.399 -5.108 -9.374 1.00 22.31 C ATOM 83 CD2 TRP A 5 3.217 -3.039 -9.118 1.00 11.03 C ATOM 84 NE1 TRP A 5 1.370 -4.221 -9.579 1.00 22.15 N ATOM 85 CE2 TRP A 5 1.846 -2.945 -9.426 1.00 74.52 C ATOM 86 CE3 TRP A 5 3.942 -1.863 -8.911 1.00 43.31 C ATOM 87 CZ2 TRP A 5 1.189 -1.723 -9.534 1.00 12.54 C ATOM 88 CZ3 TRP A 5 3.289 -0.650 -9.018 1.00 41.33 C ATOM 89 CH2 TRP A 5 1.924 -0.587 -9.326 1.00 54.14 C ATOM 0 H TRP A 5 3.683 -5.443 -6.653 1.00 21.04 H new ATOM 0 HA TRP A 5 4.483 -7.133 -8.861 1.00 25.42 H new ATOM 0 HB2 TRP A 5 5.457 -4.344 -8.164 1.00 25.33 H new ATOM 0 HB3 TRP A 5 5.451 -5.115 -9.738 1.00 25.33 H new ATOM 0 HD1 TRP A 5 2.310 -6.183 -9.430 1.00 22.31 H new ATOM 0 HE1 TRP A 5 0.408 -4.471 -9.808 1.00 22.15 H new ATOM 0 HE3 TRP A 5 4.994 -1.901 -8.672 1.00 43.31 H new ATOM 0 HZ2 TRP A 5 0.137 -1.673 -9.773 1.00 12.54 H new ATOM 0 HZ3 TRP A 5 3.841 0.265 -8.861 1.00 41.33 H new ATOM 0 HH2 TRP A 5 1.442 0.377 -9.401 1.00 54.14 H new ATOM 100 N LEU A 6 6.664 -6.169 -6.569 1.00 72.34 N ATOM 101 CA LEU A 6 7.972 -6.471 -5.999 1.00 1.33 C ATOM 102 C LEU A 6 8.038 -7.918 -5.522 1.00 60.23 C ATOM 103 O LEU A 6 9.113 -8.515 -5.465 1.00 11.33 O ATOM 104 CB LEU A 6 8.273 -5.525 -4.835 1.00 12.42 C ATOM 105 CG LEU A 6 7.352 -5.642 -3.620 1.00 2.34 C ATOM 106 CD1 LEU A 6 7.973 -6.544 -2.564 1.00 50.15 C ATOM 107 CD2 LEU A 6 7.056 -4.266 -3.040 1.00 41.04 C ATOM 0 H LEU A 6 6.149 -5.437 -6.079 1.00 72.34 H new ATOM 0 HA LEU A 6 8.721 -6.330 -6.778 1.00 1.33 H new ATOM 0 HB2 LEU A 6 9.298 -5.699 -4.507 1.00 12.42 H new ATOM 0 HB3 LEU A 6 8.226 -4.500 -5.204 1.00 12.42 H new ATOM 0 HG LEU A 6 6.412 -6.089 -3.943 1.00 2.34 H new ATOM 0 HD11 LEU A 6 7.303 -6.615 -1.707 1.00 50.15 H new ATOM 0 HD12 LEU A 6 8.133 -7.537 -2.983 1.00 50.15 H new ATOM 0 HD13 LEU A 6 8.928 -6.126 -2.245 1.00 50.15 H new ATOM 0 HD21 LEU A 6 6.399 -4.369 -2.176 1.00 41.04 H new ATOM 0 HD22 LEU A 6 7.988 -3.792 -2.733 1.00 41.04 H new ATOM 0 HD23 LEU A 6 6.568 -3.650 -3.795 1.00 41.04 H new ATOM 119 N ALA A 7 6.881 -8.478 -5.184 1.00 10.30 N ATOM 120 CA ALA A 7 6.807 -9.856 -4.717 1.00 32.50 C ATOM 121 C ALA A 7 7.231 -10.830 -5.811 1.00 61.21 C ATOM 122 O ALA A 7 7.758 -11.906 -5.527 1.00 51.03 O ATOM 123 CB ALA A 7 5.398 -10.177 -4.240 1.00 0.02 C ATOM 0 H ALA A 7 5.982 -7.998 -5.225 1.00 10.30 H new ATOM 0 HA ALA A 7 7.497 -9.967 -3.880 1.00 32.50 H new ATOM 0 HB1 ALA A 7 5.357 -11.210 -3.894 1.00 0.02 H new ATOM 0 HB2 ALA A 7 5.130 -9.509 -3.421 1.00 0.02 H new ATOM 0 HB3 ALA A 7 4.696 -10.042 -5.063 1.00 0.02 H new ATOM 129 N TRP A 8 6.998 -10.446 -7.061 1.00 34.52 N ATOM 130 CA TRP A 8 7.355 -11.287 -8.198 1.00 24.12 C ATOM 131 C TRP A 8 8.773 -10.987 -8.672 1.00 22.13 C ATOM 132 O TRP A 8 9.448 -11.853 -9.229 1.00 2.20 O ATOM 133 CB TRP A 8 6.366 -11.077 -9.345 1.00 32.20 C ATOM 134 CG TRP A 8 5.096 -11.857 -9.184 1.00 52.30 C ATOM 135 CD1 TRP A 8 4.400 -12.060 -8.026 1.00 63.45 C ATOM 136 CD2 TRP A 8 4.372 -12.538 -10.215 1.00 11.25 C ATOM 137 NE1 TRP A 8 3.288 -12.827 -8.275 1.00 75.14 N ATOM 138 CE2 TRP A 8 3.247 -13.132 -9.610 1.00 71.31 C ATOM 139 CE3 TRP A 8 4.563 -12.702 -11.589 1.00 42.30 C ATOM 140 CZ2 TRP A 8 2.320 -13.878 -10.334 1.00 4.00 C ATOM 141 CZ3 TRP A 8 3.643 -13.442 -12.306 1.00 31.30 C ATOM 142 CH2 TRP A 8 2.533 -14.022 -11.678 1.00 74.31 C ATOM 0 H TRP A 8 6.564 -9.558 -7.313 1.00 34.52 H new ATOM 0 HA TRP A 8 7.311 -12.328 -7.876 1.00 24.12 H new ATOM 0 HB2 TRP A 8 6.126 -10.016 -9.419 1.00 32.20 H new ATOM 0 HB3 TRP A 8 6.843 -11.362 -10.283 1.00 32.20 H new ATOM 0 HD1 TRP A 8 4.682 -11.674 -7.058 1.00 63.45 H new ATOM 0 HE1 TRP A 8 2.604 -13.122 -7.579 1.00 75.14 H new ATOM 0 HE3 TRP A 8 5.415 -12.258 -12.082 1.00 42.30 H new ATOM 0 HZ2 TRP A 8 1.464 -14.327 -9.852 1.00 4.00 H new ATOM 0 HZ3 TRP A 8 3.782 -13.576 -13.369 1.00 31.30 H new ATOM 0 HH2 TRP A 8 1.831 -14.594 -12.267 1.00 74.31 H new ATOM 153 N VAL A 9 9.220 -9.755 -8.447 1.00 34.41 N ATOM 154 CA VAL A 9 10.558 -9.342 -8.850 1.00 44.01 C ATOM 155 C VAL A 9 11.609 -9.848 -7.868 1.00 31.00 C ATOM 156 O VAL A 9 12.766 -10.055 -8.233 1.00 44.20 O ATOM 157 CB VAL A 9 10.665 -7.809 -8.954 1.00 50.01 C ATOM 158 CG1 VAL A 9 12.074 -7.397 -9.353 1.00 30.32 C ATOM 159 CG2 VAL A 9 9.643 -7.270 -9.944 1.00 21.31 C ATOM 0 H VAL A 9 8.674 -9.026 -7.988 1.00 34.41 H new ATOM 0 HA VAL A 9 10.742 -9.779 -9.831 1.00 44.01 H new ATOM 0 HB VAL A 9 10.451 -7.380 -7.975 1.00 50.01 H new ATOM 0 HG11 VAL A 9 12.130 -6.311 -9.421 1.00 30.32 H new ATOM 0 HG12 VAL A 9 12.782 -7.750 -8.604 1.00 30.32 H new ATOM 0 HG13 VAL A 9 12.321 -7.835 -10.320 1.00 30.32 H new ATOM 0 HG21 VAL A 9 9.733 -6.185 -10.005 1.00 21.31 H new ATOM 0 HG22 VAL A 9 9.824 -7.705 -10.927 1.00 21.31 H new ATOM 0 HG23 VAL A 9 8.639 -7.533 -9.610 1.00 21.31 H new ATOM 169 N ASP A 10 11.198 -10.046 -6.620 1.00 54.14 N ATOM 170 CA ASP A 10 12.103 -10.530 -5.585 1.00 11.34 C ATOM 171 C ASP A 10 12.781 -11.826 -6.018 1.00 3.43 C ATOM 172 O ASP A 10 14.005 -11.909 -6.124 1.00 21.15 O ATOM 173 CB ASP A 10 11.343 -10.750 -4.276 1.00 22.05 C ATOM 174 CG ASP A 10 11.729 -9.747 -3.206 1.00 62.03 C ATOM 175 OD1 ASP A 10 12.887 -9.792 -2.740 1.00 43.15 O ATOM 176 OD2 ASP A 10 10.874 -8.917 -2.836 1.00 15.42 O ATOM 0 H ASP A 10 10.244 -9.879 -6.301 1.00 54.14 H new ATOM 0 HA ASP A 10 12.872 -9.774 -5.427 1.00 11.34 H new ATOM 0 HB2 ASP A 10 10.272 -10.681 -4.465 1.00 22.05 H new ATOM 0 HB3 ASP A 10 11.538 -11.759 -3.911 1.00 22.05 H new ATOM 181 N PRO A 11 11.969 -12.862 -6.273 1.00 64.24 N ATOM 182 CA PRO A 11 12.469 -14.173 -6.699 1.00 21.15 C ATOM 183 C PRO A 11 13.040 -14.145 -8.112 1.00 62.31 C ATOM 184 O PRO A 11 13.842 -15.001 -8.485 1.00 32.33 O ATOM 185 CB PRO A 11 11.225 -15.062 -6.642 1.00 34.51 C ATOM 186 CG PRO A 11 10.080 -14.124 -6.815 1.00 64.45 C ATOM 187 CD PRO A 11 10.501 -12.834 -6.168 1.00 31.01 C ATOM 0 HA PRO A 11 13.288 -14.521 -6.069 1.00 21.15 H new ATOM 0 HB2 PRO A 11 11.241 -15.816 -7.429 1.00 34.51 H new ATOM 0 HB3 PRO A 11 11.161 -15.593 -5.692 1.00 34.51 H new ATOM 0 HG2 PRO A 11 9.853 -13.975 -7.871 1.00 64.45 H new ATOM 0 HG3 PRO A 11 9.178 -14.519 -6.348 1.00 64.45 H new ATOM 0 HD2 PRO A 11 10.078 -11.970 -6.681 1.00 31.01 H new ATOM 0 HD3 PRO A 11 10.173 -12.780 -5.130 1.00 31.01 H new ATOM 195 N ALA A 12 12.622 -13.156 -8.895 1.00 3.22 N ATOM 196 CA ALA A 12 13.095 -13.015 -10.267 1.00 35.54 C ATOM 197 C ALA A 12 14.569 -12.627 -10.303 1.00 33.22 C ATOM 198 O ALA A 12 15.385 -13.309 -10.923 1.00 41.33 O ATOM 199 CB ALA A 12 12.257 -11.986 -11.010 1.00 41.43 C ATOM 0 H ALA A 12 11.957 -12.440 -8.603 1.00 3.22 H new ATOM 0 HA ALA A 12 12.989 -13.980 -10.763 1.00 35.54 H new ATOM 0 HB1 ALA A 12 12.621 -11.891 -12.033 1.00 41.43 H new ATOM 0 HB2 ALA A 12 11.215 -12.307 -11.024 1.00 41.43 H new ATOM 0 HB3 ALA A 12 12.333 -11.022 -10.506 1.00 41.43 H new ATOM 205 N TYR A 13 14.903 -11.529 -9.635 1.00 13.40 N ATOM 206 CA TYR A 13 16.279 -11.048 -9.594 1.00 33.04 C ATOM 207 C TYR A 13 17.225 -12.146 -9.117 1.00 0.42 C ATOM 208 O TYR A 13 18.262 -12.396 -9.731 1.00 14.41 O ATOM 209 CB TYR A 13 16.388 -9.830 -8.675 1.00 22.13 C ATOM 210 CG TYR A 13 17.554 -8.925 -9.005 1.00 74.20 C ATOM 211 CD1 TYR A 13 17.419 -7.895 -9.927 1.00 41.31 C ATOM 212 CD2 TYR A 13 18.789 -9.100 -8.394 1.00 22.21 C ATOM 213 CE1 TYR A 13 18.481 -7.066 -10.232 1.00 64.24 C ATOM 214 CE2 TYR A 13 19.857 -8.275 -8.692 1.00 33.50 C ATOM 215 CZ TYR A 13 19.698 -7.260 -9.612 1.00 70.42 C ATOM 216 OH TYR A 13 20.758 -6.436 -9.912 1.00 63.25 O ATOM 0 H TYR A 13 14.240 -10.955 -9.114 1.00 13.40 H new ATOM 0 HA TYR A 13 16.567 -10.759 -10.605 1.00 33.04 H new ATOM 0 HB2 TYR A 13 15.464 -9.255 -8.736 1.00 22.13 H new ATOM 0 HB3 TYR A 13 16.484 -10.171 -7.644 1.00 22.13 H new ATOM 0 HD1 TYR A 13 16.468 -7.740 -10.414 1.00 41.31 H new ATOM 0 HD2 TYR A 13 18.917 -9.894 -7.674 1.00 22.21 H new ATOM 0 HE1 TYR A 13 18.359 -6.270 -10.952 1.00 64.24 H new ATOM 0 HE2 TYR A 13 20.810 -8.424 -8.207 1.00 33.50 H new ATOM 0 HH TYR A 13 21.541 -6.706 -9.388 1.00 63.25 H new ATOM 226 N GLU A 14 16.859 -12.797 -8.018 1.00 32.54 N ATOM 227 CA GLU A 14 17.675 -13.868 -7.458 1.00 31.42 C ATOM 228 C GLU A 14 17.869 -14.991 -8.473 1.00 25.44 C ATOM 229 O GLU A 14 18.899 -15.667 -8.478 1.00 50.42 O ATOM 230 CB GLU A 14 17.028 -14.422 -6.186 1.00 54.45 C ATOM 231 CG GLU A 14 16.999 -13.429 -5.036 1.00 43.15 C ATOM 232 CD GLU A 14 18.071 -13.706 -4.000 1.00 42.33 C ATOM 233 OE1 GLU A 14 19.259 -13.776 -4.381 1.00 11.35 O ATOM 234 OE2 GLU A 14 17.723 -13.852 -2.810 1.00 61.52 O ATOM 0 H GLU A 14 16.004 -12.602 -7.498 1.00 32.54 H new ATOM 0 HA GLU A 14 18.652 -13.453 -7.209 1.00 31.42 H new ATOM 0 HB2 GLU A 14 16.008 -14.732 -6.413 1.00 54.45 H new ATOM 0 HB3 GLU A 14 17.570 -15.314 -5.871 1.00 54.45 H new ATOM 0 HG2 GLU A 14 17.130 -12.420 -5.428 1.00 43.15 H new ATOM 0 HG3 GLU A 14 16.020 -13.461 -4.558 1.00 43.15 H new ATOM 241 N PHE A 15 16.873 -15.186 -9.330 1.00 13.52 N ATOM 242 CA PHE A 15 16.932 -16.227 -10.348 1.00 64.35 C ATOM 243 C PHE A 15 17.994 -15.904 -11.396 1.00 12.52 C ATOM 244 O PHE A 15 18.777 -16.769 -11.789 1.00 40.40 O ATOM 245 CB PHE A 15 15.568 -16.390 -11.022 1.00 23.30 C ATOM 246 CG PHE A 15 15.016 -17.784 -10.927 1.00 14.30 C ATOM 247 CD1 PHE A 15 14.464 -18.245 -9.743 1.00 33.12 C ATOM 248 CD2 PHE A 15 15.048 -18.632 -12.022 1.00 25.32 C ATOM 249 CE1 PHE A 15 13.954 -19.527 -9.652 1.00 51.31 C ATOM 250 CE2 PHE A 15 14.540 -19.915 -11.937 1.00 52.42 C ATOM 251 CZ PHE A 15 13.993 -20.363 -10.751 1.00 0.24 C ATOM 0 H PHE A 15 16.014 -14.636 -9.340 1.00 13.52 H new ATOM 0 HA PHE A 15 17.202 -17.163 -9.859 1.00 64.35 H new ATOM 0 HB2 PHE A 15 14.861 -15.696 -10.567 1.00 23.30 H new ATOM 0 HB3 PHE A 15 15.655 -16.113 -12.073 1.00 23.30 H new ATOM 0 HD1 PHE A 15 14.432 -17.595 -8.881 1.00 33.12 H new ATOM 0 HD2 PHE A 15 15.474 -18.287 -12.952 1.00 25.32 H new ATOM 0 HE1 PHE A 15 13.526 -19.874 -8.723 1.00 51.31 H new ATOM 0 HE2 PHE A 15 14.571 -20.566 -12.798 1.00 52.42 H new ATOM 0 HZ PHE A 15 13.596 -21.365 -10.683 1.00 0.24 H new ATOM 261 N ILE A 16 18.013 -14.653 -11.843 1.00 55.44 N ATOM 262 CA ILE A 16 18.977 -14.214 -12.844 1.00 62.22 C ATOM 263 C ILE A 16 20.407 -14.433 -12.362 1.00 63.44 C ATOM 264 O ILE A 16 21.328 -14.589 -13.165 1.00 31.40 O ATOM 265 CB ILE A 16 18.788 -12.727 -13.195 1.00 10.51 C ATOM 266 CG1 ILE A 16 17.355 -12.469 -13.664 1.00 74.12 C ATOM 267 CG2 ILE A 16 19.785 -12.303 -14.263 1.00 70.23 C ATOM 268 CD1 ILE A 16 16.998 -13.194 -14.943 1.00 41.22 C ATOM 0 H ILE A 16 17.372 -13.925 -11.528 1.00 55.44 H new ATOM 0 HA ILE A 16 18.800 -14.814 -13.737 1.00 62.22 H new ATOM 0 HB ILE A 16 18.970 -12.132 -12.300 1.00 10.51 H new ATOM 0 HG12 ILE A 16 16.664 -12.774 -12.878 1.00 74.12 H new ATOM 0 HG13 ILE A 16 17.217 -11.398 -13.812 1.00 74.12 H new ATOM 0 HG21 ILE A 16 19.638 -11.249 -14.500 1.00 70.23 H new ATOM 0 HG22 ILE A 16 20.800 -12.454 -13.894 1.00 70.23 H new ATOM 0 HG23 ILE A 16 19.633 -12.901 -15.161 1.00 70.23 H new ATOM 0 HD11 ILE A 16 15.968 -12.965 -15.216 1.00 41.22 H new ATOM 0 HD12 ILE A 16 17.665 -12.872 -15.742 1.00 41.22 H new ATOM 0 HD13 ILE A 16 17.103 -14.269 -14.794 1.00 41.22 H new ATOM 280 N LYS A 17 20.587 -14.446 -11.046 1.00 11.20 N ATOM 281 CA LYS A 17 21.904 -14.649 -10.455 1.00 21.22 C ATOM 282 C LYS A 17 22.461 -16.020 -10.826 1.00 1.15 C ATOM 283 O LYS A 17 23.673 -16.199 -10.937 1.00 2.22 O ATOM 284 CB LYS A 17 21.829 -14.512 -8.932 1.00 63.04 C ATOM 285 CG LYS A 17 21.231 -13.195 -8.469 1.00 72.21 C ATOM 286 CD LYS A 17 21.554 -12.918 -7.010 1.00 62.34 C ATOM 287 CE LYS A 17 21.074 -11.539 -6.585 1.00 73.30 C ATOM 288 NZ LYS A 17 21.058 -11.390 -5.103 1.00 71.05 N ATOM 0 H LYS A 17 19.836 -14.318 -10.368 1.00 11.20 H new ATOM 0 HA LYS A 17 22.574 -13.885 -10.850 1.00 21.22 H new ATOM 0 HB2 LYS A 17 21.234 -15.333 -8.531 1.00 63.04 H new ATOM 0 HB3 LYS A 17 22.832 -14.612 -8.517 1.00 63.04 H new ATOM 0 HG2 LYS A 17 21.614 -12.383 -9.088 1.00 72.21 H new ATOM 0 HG3 LYS A 17 20.150 -13.217 -8.605 1.00 72.21 H new ATOM 0 HD2 LYS A 17 21.086 -13.677 -6.382 1.00 62.34 H new ATOM 0 HD3 LYS A 17 22.630 -12.994 -6.854 1.00 62.34 H new ATOM 0 HE2 LYS A 17 21.723 -10.779 -7.020 1.00 73.30 H new ATOM 0 HE3 LYS A 17 20.072 -11.366 -6.978 1.00 73.30 H new ATOM 0 HZ1 LYS A 17 20.661 -10.462 -4.852 1.00 71.05 H new ATOM 0 HZ2 LYS A 17 20.473 -12.141 -4.685 1.00 71.05 H new ATOM 0 HZ3 LYS A 17 22.029 -11.462 -4.736 1.00 71.05 H new ATOM 302 N GLY A 18 21.567 -16.985 -11.017 1.00 71.21 N ATOM 303 CA GLY A 18 21.989 -18.327 -11.375 1.00 12.13 C ATOM 304 C GLY A 18 21.736 -18.644 -12.835 1.00 75.41 C ATOM 305 O GLY A 18 22.421 -19.481 -13.424 1.00 53.10 O ATOM 0 H GLY A 18 20.558 -16.862 -10.930 1.00 71.21 H new ATOM 0 HA2 GLY A 18 23.052 -18.440 -11.161 1.00 12.13 H new ATOM 0 HA3 GLY A 18 21.460 -19.049 -10.753 1.00 12.13 H new ATOM 309 N PHE A 19 20.747 -17.977 -13.421 1.00 45.45 N ATOM 310 CA PHE A 19 20.403 -18.194 -14.822 1.00 3.03 C ATOM 311 C PHE A 19 21.590 -17.880 -15.729 1.00 14.35 C ATOM 312 O PHE A 19 21.709 -18.425 -16.825 1.00 33.12 O ATOM 313 CB PHE A 19 19.204 -17.329 -15.214 1.00 73.13 C ATOM 314 CG PHE A 19 18.155 -18.075 -15.988 1.00 55.01 C ATOM 315 CD1 PHE A 19 17.443 -19.107 -15.398 1.00 72.24 C ATOM 316 CD2 PHE A 19 17.880 -17.744 -17.305 1.00 53.41 C ATOM 317 CE1 PHE A 19 16.477 -19.796 -16.109 1.00 5.44 C ATOM 318 CE2 PHE A 19 16.915 -18.428 -18.020 1.00 61.22 C ATOM 319 CZ PHE A 19 16.212 -19.455 -17.421 1.00 4.13 C ATOM 0 H PHE A 19 20.170 -17.282 -12.948 1.00 45.45 H new ATOM 0 HA PHE A 19 20.141 -19.245 -14.947 1.00 3.03 H new ATOM 0 HB2 PHE A 19 18.753 -16.916 -14.312 1.00 73.13 H new ATOM 0 HB3 PHE A 19 19.554 -16.486 -15.810 1.00 73.13 H new ATOM 0 HD1 PHE A 19 17.644 -19.376 -14.372 1.00 72.24 H new ATOM 0 HD2 PHE A 19 18.426 -16.942 -17.779 1.00 53.41 H new ATOM 0 HE1 PHE A 19 15.930 -20.600 -15.639 1.00 5.44 H new ATOM 0 HE2 PHE A 19 16.711 -18.160 -19.046 1.00 61.22 H new ATOM 0 HZ PHE A 19 15.457 -19.990 -17.977 1.00 4.13 H new