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 -2.136 -4.191 -1.596 1.00 3.20 N ATOM 24 CA LYS A 2 -1.480 -5.438 -1.222 1.00 64.14 C ATOM 25 C LYS A 2 0.025 -5.355 -1.462 1.00 15.44 C ATOM 26 O LYS A 2 0.806 -6.042 -0.804 1.00 11.21 O ATOM 27 CB LYS A 2 -2.069 -6.606 -2.016 1.00 60.14 C ATOM 28 CG LYS A 2 -1.731 -6.567 -3.497 1.00 22.33 C ATOM 29 CD LYS A 2 -2.734 -7.358 -4.319 1.00 34.31 C ATOM 30 CE LYS A 2 -2.109 -8.615 -4.903 1.00 63.44 C ATOM 31 NZ LYS A 2 -2.377 -9.812 -4.059 1.00 64.40 N ATOM 0 HA LYS A 2 -1.652 -5.605 -0.159 1.00 64.14 H new ATOM 0 HB2 LYS A 2 -1.704 -7.542 -1.593 1.00 60.14 H new ATOM 0 HB3 LYS A 2 -3.153 -6.604 -1.899 1.00 60.14 H new ATOM 0 HG2 LYS A 2 -1.714 -5.533 -3.840 1.00 22.33 H new ATOM 0 HG3 LYS A 2 -0.731 -6.972 -3.654 1.00 22.33 H new ATOM 0 HD2 LYS A 2 -3.584 -7.630 -3.694 1.00 34.31 H new ATOM 0 HD3 LYS A 2 -3.118 -6.733 -5.125 1.00 34.31 H new ATOM 0 HE2 LYS A 2 -2.501 -8.783 -5.906 1.00 63.44 H new ATOM 0 HE3 LYS A 2 -1.033 -8.473 -5.001 1.00 63.44 H new ATOM 0 HZ1 LYS A 2 -1.934 -10.648 -4.491 1.00 64.40 H new ATOM 0 HZ2 LYS A 2 -1.981 -9.663 -3.109 1.00 64.40 H new ATOM 0 HZ3 LYS A 2 -3.403 -9.963 -3.986 1.00 64.40 H new ATOM 45 N TRP A 3 0.423 -4.509 -2.405 1.00 14.33 N ATOM 46 CA TRP A 3 1.834 -4.335 -2.729 1.00 0.21 C ATOM 47 C TRP A 3 2.466 -5.661 -3.138 1.00 52.43 C ATOM 48 O TRP A 3 3.515 -6.044 -2.624 1.00 4.04 O ATOM 49 CB TRP A 3 2.584 -3.746 -1.533 1.00 43.33 C ATOM 50 CG TRP A 3 2.264 -2.303 -1.283 1.00 71.11 C ATOM 51 CD1 TRP A 3 1.987 -1.350 -2.222 1.00 35.55 C ATOM 52 CD2 TRP A 3 2.190 -1.650 -0.011 1.00 51.22 C ATOM 53 NE1 TRP A 3 1.745 -0.144 -1.610 1.00 34.24 N ATOM 54 CE2 TRP A 3 1.862 -0.301 -0.254 1.00 23.50 C ATOM 55 CE3 TRP A 3 2.366 -2.073 1.309 1.00 44.21 C ATOM 56 CZ2 TRP A 3 1.710 0.624 0.775 1.00 34.00 C ATOM 57 CZ3 TRP A 3 2.215 -1.153 2.329 1.00 72.11 C ATOM 58 CH2 TRP A 3 1.888 0.182 2.058 1.00 43.42 C ATOM 0 H TRP A 3 -0.211 -3.933 -2.959 1.00 14.33 H new ATOM 0 HA TRP A 3 1.906 -3.645 -3.570 1.00 0.21 H new ATOM 0 HB2 TRP A 3 2.342 -4.324 -0.641 1.00 43.33 H new ATOM 0 HB3 TRP A 3 3.656 -3.849 -1.699 1.00 43.33 H new ATOM 0 HD1 TRP A 3 1.962 -1.520 -3.288 1.00 35.55 H new ATOM 0 HE1 TRP A 3 1.515 0.727 -2.088 1.00 34.24 H new ATOM 0 HE3 TRP A 3 2.616 -3.101 1.528 1.00 44.21 H new ATOM 0 HZ2 TRP A 3 1.460 1.654 0.568 1.00 34.00 H new ATOM 0 HZ3 TRP A 3 2.351 -1.469 3.353 1.00 72.11 H new ATOM 0 HH2 TRP A 3 1.774 0.876 2.878 1.00 43.42 H new ATOM 69 N GLY A 4 1.819 -6.358 -4.068 1.00 45.52 N ATOM 70 CA GLY A 4 2.334 -7.633 -4.530 1.00 70.34 C ATOM 71 C GLY A 4 3.217 -7.493 -5.754 1.00 63.13 C ATOM 72 O GLY A 4 3.461 -8.467 -6.467 1.00 0.03 O ATOM 0 H GLY A 4 0.948 -6.062 -4.509 1.00 45.52 H new ATOM 0 HA2 GLY A 4 2.902 -8.104 -3.728 1.00 70.34 H new ATOM 0 HA3 GLY A 4 1.500 -8.296 -4.761 1.00 70.34 H new ATOM 76 N TRP A 5 3.696 -6.279 -6.000 1.00 23.11 N ATOM 77 CA TRP A 5 4.556 -6.015 -7.148 1.00 3.11 C ATOM 78 C TRP A 5 5.992 -6.443 -6.863 1.00 13.44 C ATOM 79 O TRP A 5 6.552 -7.282 -7.569 1.00 33.54 O ATOM 80 CB TRP A 5 4.516 -4.529 -7.510 1.00 62.31 C ATOM 81 CG TRP A 5 3.127 -4.003 -7.706 1.00 74.23 C ATOM 82 CD1 TRP A 5 2.010 -4.729 -8.009 1.00 23.51 C ATOM 83 CD2 TRP A 5 2.707 -2.637 -7.615 1.00 74.44 C ATOM 84 NE1 TRP A 5 0.922 -3.897 -8.112 1.00 34.44 N ATOM 85 CE2 TRP A 5 1.322 -2.609 -7.874 1.00 21.32 C ATOM 86 CE3 TRP A 5 3.365 -1.436 -7.339 1.00 34.00 C ATOM 87 CZ2 TRP A 5 0.587 -1.427 -7.865 1.00 4.45 C ATOM 88 CZ3 TRP A 5 2.634 -0.263 -7.330 1.00 61.15 C ATOM 89 CH2 TRP A 5 1.257 -0.265 -7.591 1.00 63.10 C ATOM 0 H TRP A 5 3.504 -5.462 -5.420 1.00 23.11 H new ATOM 0 HA TRP A 5 4.184 -6.597 -7.991 1.00 3.11 H new ATOM 0 HB2 TRP A 5 5.006 -3.957 -6.722 1.00 62.31 H new ATOM 0 HB3 TRP A 5 5.090 -4.369 -8.423 1.00 62.31 H new ATOM 0 HD1 TRP A 5 1.986 -5.800 -8.147 1.00 23.51 H new ATOM 0 HE1 TRP A 5 -0.030 -4.191 -8.330 1.00 34.44 H new ATOM 0 HE3 TRP A 5 4.426 -1.424 -7.136 1.00 34.00 H new ATOM 0 HZ2 TRP A 5 -0.474 -1.427 -8.067 1.00 4.45 H new ATOM 0 HZ3 TRP A 5 3.133 0.671 -7.118 1.00 61.15 H new ATOM 0 HH2 TRP A 5 0.714 0.668 -7.576 1.00 63.10 H new ATOM 100 N LEU A 6 6.582 -5.861 -5.825 1.00 5.03 N ATOM 101 CA LEU A 6 7.954 -6.183 -5.446 1.00 0.21 C ATOM 102 C LEU A 6 8.057 -7.619 -4.941 1.00 40.44 C ATOM 103 O LEU A 6 9.115 -8.241 -5.023 1.00 24.11 O ATOM 104 CB LEU A 6 8.447 -5.215 -4.369 1.00 31.04 C ATOM 105 CG LEU A 6 7.658 -5.210 -3.059 1.00 33.21 C ATOM 106 CD1 LEU A 6 8.488 -5.808 -1.933 1.00 74.15 C ATOM 107 CD2 LEU A 6 7.218 -3.797 -2.707 1.00 13.34 C ATOM 0 H LEU A 6 6.133 -5.164 -5.231 1.00 5.03 H new ATOM 0 HA LEU A 6 8.582 -6.083 -6.331 1.00 0.21 H new ATOM 0 HB2 LEU A 6 9.486 -5.453 -4.143 1.00 31.04 H new ATOM 0 HB3 LEU A 6 8.434 -4.206 -4.782 1.00 31.04 H new ATOM 0 HG LEU A 6 6.767 -5.824 -3.192 1.00 33.21 H new ATOM 0 HD11 LEU A 6 7.910 -5.796 -1.009 1.00 74.15 H new ATOM 0 HD12 LEU A 6 8.752 -6.836 -2.182 1.00 74.15 H new ATOM 0 HD13 LEU A 6 9.397 -5.221 -1.800 1.00 74.15 H new ATOM 0 HD21 LEU A 6 6.658 -3.813 -1.772 1.00 13.34 H new ATOM 0 HD22 LEU A 6 8.095 -3.160 -2.594 1.00 13.34 H new ATOM 0 HD23 LEU A 6 6.585 -3.404 -3.503 1.00 13.34 H new ATOM 119 N ALA A 7 6.950 -8.139 -4.422 1.00 12.40 N ATOM 120 CA ALA A 7 6.914 -9.502 -3.908 1.00 63.34 C ATOM 121 C ALA A 7 7.107 -10.517 -5.031 1.00 1.34 C ATOM 122 O ALA A 7 7.619 -11.614 -4.807 1.00 11.31 O ATOM 123 CB ALA A 7 5.602 -9.759 -3.182 1.00 41.22 C ATOM 0 H ALA A 7 6.066 -7.636 -4.346 1.00 12.40 H new ATOM 0 HA ALA A 7 7.736 -9.619 -3.202 1.00 63.34 H new ATOM 0 HB1 ALA A 7 5.590 -10.781 -2.804 1.00 41.22 H new ATOM 0 HB2 ALA A 7 5.505 -9.063 -2.349 1.00 41.22 H new ATOM 0 HB3 ALA A 7 4.770 -9.618 -3.872 1.00 41.22 H new ATOM 129 N TRP A 8 6.694 -10.143 -6.236 1.00 72.52 N ATOM 130 CA TRP A 8 6.821 -11.022 -7.393 1.00 73.24 C ATOM 131 C TRP A 8 8.154 -10.803 -8.100 1.00 12.40 C ATOM 132 O TRP A 8 8.685 -11.710 -8.741 1.00 12.22 O ATOM 133 CB TRP A 8 5.667 -10.784 -8.369 1.00 60.51 C ATOM 134 CG TRP A 8 4.392 -11.456 -7.957 1.00 22.14 C ATOM 135 CD1 TRP A 8 3.921 -11.609 -6.684 1.00 22.31 C ATOM 136 CD2 TRP A 8 3.427 -12.067 -8.820 1.00 0.30 C ATOM 137 NE1 TRP A 8 2.721 -12.278 -6.704 1.00 62.41 N ATOM 138 CE2 TRP A 8 2.396 -12.569 -8.002 1.00 72.35 C ATOM 139 CE3 TRP A 8 3.332 -12.236 -10.204 1.00 3.12 C ATOM 140 CZ2 TRP A 8 1.287 -13.229 -8.525 1.00 71.50 C ATOM 141 CZ3 TRP A 8 2.231 -12.892 -10.721 1.00 3.31 C ATOM 142 CH2 TRP A 8 1.220 -13.381 -9.883 1.00 62.24 C ATOM 0 H TRP A 8 6.269 -9.238 -6.438 1.00 72.52 H new ATOM 0 HA TRP A 8 6.783 -12.053 -7.041 1.00 73.24 H new ATOM 0 HB2 TRP A 8 5.492 -9.712 -8.459 1.00 60.51 H new ATOM 0 HB3 TRP A 8 5.956 -11.143 -9.357 1.00 60.51 H new ATOM 0 HD1 TRP A 8 4.419 -11.256 -5.793 1.00 22.31 H new ATOM 0 HE1 TRP A 8 2.163 -12.519 -5.885 1.00 62.41 H new ATOM 0 HE3 TRP A 8 4.105 -11.861 -10.858 1.00 3.12 H new ATOM 0 HZ2 TRP A 8 0.507 -13.608 -7.881 1.00 71.50 H new ATOM 0 HZ3 TRP A 8 2.148 -13.030 -11.789 1.00 3.31 H new ATOM 0 HH2 TRP A 8 0.371 -13.888 -10.318 1.00 62.24 H new ATOM 153 N VAL A 9 8.691 -9.593 -7.979 1.00 53.40 N ATOM 154 CA VAL A 9 9.963 -9.255 -8.605 1.00 42.34 C ATOM 155 C VAL A 9 11.130 -9.885 -7.853 1.00 43.54 C ATOM 156 O VAL A 9 12.192 -10.129 -8.427 1.00 31.43 O ATOM 157 CB VAL A 9 10.170 -7.730 -8.668 1.00 44.24 C ATOM 158 CG1 VAL A 9 11.511 -7.399 -9.306 1.00 41.22 C ATOM 159 CG2 VAL A 9 9.031 -7.069 -9.429 1.00 40.33 C ATOM 0 H VAL A 9 8.264 -8.830 -7.453 1.00 53.40 H new ATOM 0 HA VAL A 9 9.932 -9.652 -9.620 1.00 42.34 H new ATOM 0 HB VAL A 9 10.172 -7.339 -7.651 1.00 44.24 H new ATOM 0 HG11 VAL A 9 11.640 -6.317 -9.342 1.00 41.22 H new ATOM 0 HG12 VAL A 9 12.314 -7.840 -8.715 1.00 41.22 H new ATOM 0 HG13 VAL A 9 11.542 -7.802 -10.318 1.00 41.22 H new ATOM 0 HG21 VAL A 9 9.194 -5.992 -9.464 1.00 40.33 H new ATOM 0 HG22 VAL A 9 8.995 -7.463 -10.444 1.00 40.33 H new ATOM 0 HG23 VAL A 9 8.087 -7.277 -8.925 1.00 40.33 H new ATOM 169 N ASP A 10 10.926 -10.145 -6.567 1.00 2.22 N ATOM 170 CA ASP A 10 11.961 -10.748 -5.735 1.00 62.22 C ATOM 171 C ASP A 10 12.368 -12.114 -6.279 1.00 71.04 C ATOM 172 O ASP A 10 13.522 -12.348 -6.637 1.00 64.33 O ATOM 173 CB ASP A 10 11.471 -10.885 -4.293 1.00 31.40 C ATOM 174 CG ASP A 10 12.092 -9.855 -3.370 1.00 31.40 C ATOM 175 OD1 ASP A 10 12.396 -8.740 -3.844 1.00 30.33 O ATOM 176 OD2 ASP A 10 12.273 -10.164 -2.174 1.00 0.13 O ATOM 0 H ASP A 10 10.053 -9.948 -6.077 1.00 2.22 H new ATOM 0 HA ASP A 10 12.833 -10.095 -5.753 1.00 62.22 H new ATOM 0 HB2 ASP A 10 10.386 -10.782 -4.270 1.00 31.40 H new ATOM 0 HB3 ASP A 10 11.704 -11.885 -3.926 1.00 31.40 H new ATOM 181 N PRO A 11 11.398 -13.039 -6.343 1.00 43.31 N ATOM 182 CA PRO A 11 11.632 -14.397 -6.842 1.00 35.22 C ATOM 183 C PRO A 11 11.893 -14.426 -8.344 1.00 30.42 C ATOM 184 O PRO A 11 12.571 -15.321 -8.848 1.00 3.10 O ATOM 185 CB PRO A 11 10.326 -15.125 -6.512 1.00 70.20 C ATOM 186 CG PRO A 11 9.296 -14.050 -6.458 1.00 21.11 C ATOM 187 CD PRO A 11 9.999 -12.829 -5.934 1.00 5.15 C ATOM 0 HA PRO A 11 12.515 -14.850 -6.392 1.00 35.22 H new ATOM 0 HB2 PRO A 11 10.084 -15.868 -7.272 1.00 70.20 H new ATOM 0 HB3 PRO A 11 10.397 -15.654 -5.561 1.00 70.20 H new ATOM 0 HG2 PRO A 11 8.874 -13.864 -7.446 1.00 21.11 H new ATOM 0 HG3 PRO A 11 8.469 -14.334 -5.807 1.00 21.11 H new ATOM 0 HD2 PRO A 11 9.588 -11.914 -6.362 1.00 5.15 H new ATOM 0 HD3 PRO A 11 9.905 -12.745 -4.851 1.00 5.15 H new ATOM 195 N ALA A 12 11.351 -13.442 -9.053 1.00 72.24 N ATOM 196 CA ALA A 12 11.528 -13.354 -10.498 1.00 31.35 C ATOM 197 C ALA A 12 12.943 -12.911 -10.851 1.00 45.10 C ATOM 198 O ALA A 12 13.638 -13.575 -11.620 1.00 45.14 O ATOM 199 CB ALA A 12 10.508 -12.398 -11.097 1.00 51.41 C ATOM 0 H ALA A 12 10.786 -12.694 -8.651 1.00 72.24 H new ATOM 0 HA ALA A 12 11.370 -14.346 -10.920 1.00 31.35 H new ATOM 0 HB1 ALA A 12 10.652 -12.342 -12.176 1.00 51.41 H new ATOM 0 HB2 ALA A 12 9.502 -12.759 -10.883 1.00 51.41 H new ATOM 0 HB3 ALA A 12 10.638 -11.407 -10.662 1.00 51.41 H new ATOM 205 N TYR A 13 13.364 -11.785 -10.285 1.00 62.13 N ATOM 206 CA TYR A 13 14.696 -11.251 -10.544 1.00 23.54 C ATOM 207 C TYR A 13 15.773 -12.252 -10.134 1.00 51.00 C ATOM 208 O TYR A 13 16.654 -12.590 -10.924 1.00 12.40 O ATOM 209 CB TYR A 13 14.896 -9.935 -9.791 1.00 53.55 C ATOM 210 CG TYR A 13 16.267 -9.328 -9.985 1.00 61.13 C ATOM 211 CD1 TYR A 13 16.520 -8.454 -11.035 1.00 12.30 C ATOM 212 CD2 TYR A 13 17.310 -9.629 -9.118 1.00 0.02 C ATOM 213 CE1 TYR A 13 17.771 -7.898 -11.216 1.00 65.01 C ATOM 214 CE2 TYR A 13 18.565 -9.077 -9.290 1.00 54.25 C ATOM 215 CZ TYR A 13 18.790 -8.212 -10.341 1.00 64.43 C ATOM 216 OH TYR A 13 20.038 -7.660 -10.518 1.00 3.15 O ATOM 0 H TYR A 13 12.802 -11.225 -9.644 1.00 62.13 H new ATOM 0 HA TYR A 13 14.784 -11.067 -11.615 1.00 23.54 H new ATOM 0 HB2 TYR A 13 14.142 -9.220 -10.120 1.00 53.55 H new ATOM 0 HB3 TYR A 13 14.731 -10.106 -8.727 1.00 53.55 H new ATOM 0 HD1 TYR A 13 15.724 -8.205 -11.722 1.00 12.30 H new ATOM 0 HD2 TYR A 13 17.137 -10.306 -8.295 1.00 0.02 H new ATOM 0 HE1 TYR A 13 17.951 -7.221 -12.038 1.00 65.01 H new ATOM 0 HE2 TYR A 13 19.365 -9.321 -8.606 1.00 54.25 H new ATOM 0 HH TYR A 13 20.641 -7.983 -9.816 1.00 3.15 H new ATOM 226 N GLU A 14 15.693 -12.722 -8.893 1.00 62.21 N ATOM 227 CA GLU A 14 16.661 -13.684 -8.378 1.00 35.01 C ATOM 228 C GLU A 14 16.788 -14.882 -9.314 1.00 61.23 C ATOM 229 O GLU A 14 17.850 -15.498 -9.412 1.00 12.14 O ATOM 230 CB GLU A 14 16.250 -14.156 -6.981 1.00 51.34 C ATOM 231 CG GLU A 14 15.077 -15.121 -6.986 1.00 33.34 C ATOM 232 CD GLU A 14 14.724 -15.617 -5.597 1.00 25.43 C ATOM 233 OE1 GLU A 14 15.296 -15.095 -4.617 1.00 34.01 O ATOM 234 OE2 GLU A 14 13.877 -16.528 -5.490 1.00 72.51 O ATOM 0 H GLU A 14 14.969 -12.453 -8.227 1.00 62.21 H new ATOM 0 HA GLU A 14 17.630 -13.189 -8.316 1.00 35.01 H new ATOM 0 HB2 GLU A 14 17.104 -14.637 -6.503 1.00 51.34 H new ATOM 0 HB3 GLU A 14 15.993 -13.288 -6.374 1.00 51.34 H new ATOM 0 HG2 GLU A 14 14.208 -14.629 -7.424 1.00 33.34 H new ATOM 0 HG3 GLU A 14 15.315 -15.973 -7.623 1.00 33.34 H new ATOM 241 N PHE A 15 15.698 -15.207 -10.001 1.00 60.52 N ATOM 242 CA PHE A 15 15.686 -16.333 -10.929 1.00 3.51 C ATOM 243 C PHE A 15 16.490 -16.010 -12.185 1.00 53.24 C ATOM 244 O PHE A 15 17.201 -16.863 -12.716 1.00 72.35 O ATOM 245 CB PHE A 15 14.249 -16.694 -11.308 1.00 14.51 C ATOM 246 CG PHE A 15 14.107 -18.078 -11.873 1.00 22.01 C ATOM 247 CD1 PHE A 15 14.634 -19.171 -11.204 1.00 2.22 C ATOM 248 CD2 PHE A 15 13.448 -18.286 -13.074 1.00 33.54 C ATOM 249 CE1 PHE A 15 14.506 -20.446 -11.721 1.00 35.32 C ATOM 250 CE2 PHE A 15 13.316 -19.559 -13.595 1.00 74.52 C ATOM 251 CZ PHE A 15 13.846 -20.641 -12.919 1.00 2.53 C ATOM 0 H PHE A 15 14.812 -14.707 -9.933 1.00 60.52 H new ATOM 0 HA PHE A 15 16.148 -17.186 -10.432 1.00 3.51 H new ATOM 0 HB2 PHE A 15 13.616 -16.604 -10.426 1.00 14.51 H new ATOM 0 HB3 PHE A 15 13.882 -15.973 -12.038 1.00 14.51 H new ATOM 0 HD1 PHE A 15 15.151 -19.025 -10.267 1.00 2.22 H new ATOM 0 HD2 PHE A 15 13.033 -17.444 -13.609 1.00 33.54 H new ATOM 0 HE1 PHE A 15 14.921 -21.289 -11.189 1.00 35.32 H new ATOM 0 HE2 PHE A 15 12.798 -19.708 -14.531 1.00 74.52 H new ATOM 0 HZ PHE A 15 13.745 -21.636 -13.326 1.00 2.53 H new ATOM 261 N ILE A 16 16.370 -14.773 -12.655 1.00 42.41 N ATOM 262 CA ILE A 16 17.085 -14.337 -13.848 1.00 50.33 C ATOM 263 C ILE A 16 18.593 -14.346 -13.620 1.00 14.31 C ATOM 264 O ILE A 16 19.357 -14.819 -14.461 1.00 73.33 O ATOM 265 CB ILE A 16 16.651 -12.923 -14.280 1.00 31.43 C ATOM 266 CG1 ILE A 16 15.145 -12.889 -14.550 1.00 43.13 C ATOM 267 CG2 ILE A 16 17.426 -12.484 -15.513 1.00 23.51 C ATOM 268 CD1 ILE A 16 14.720 -13.763 -15.709 1.00 55.11 C ATOM 0 H ILE A 16 15.785 -14.055 -12.228 1.00 42.41 H new ATOM 0 HA ILE A 16 16.835 -15.043 -14.640 1.00 50.33 H new ATOM 0 HB ILE A 16 16.872 -12.228 -13.470 1.00 31.43 H new ATOM 0 HG12 ILE A 16 14.616 -13.207 -13.652 1.00 43.13 H new ATOM 0 HG13 ILE A 16 14.843 -11.861 -14.751 1.00 43.13 H new ATOM 0 HG21 ILE A 16 17.108 -11.483 -15.806 1.00 23.51 H new ATOM 0 HG22 ILE A 16 18.493 -12.474 -15.288 1.00 23.51 H new ATOM 0 HG23 ILE A 16 17.234 -13.179 -16.330 1.00 23.51 H new ATOM 0 HD11 ILE A 16 13.641 -13.690 -15.843 1.00 55.11 H new ATOM 0 HD12 ILE A 16 15.222 -13.431 -16.618 1.00 55.11 H new ATOM 0 HD13 ILE A 16 14.991 -14.798 -15.502 1.00 55.11 H new ATOM 280 N LYS A 17 19.015 -13.820 -12.475 1.00 22.51 N ATOM 281 CA LYS A 17 20.431 -13.770 -12.132 1.00 45.03 C ATOM 282 C LYS A 17 20.991 -15.174 -11.923 1.00 50.50 C ATOM 283 O LYS A 17 22.182 -15.412 -12.116 1.00 24.45 O ATOM 284 CB LYS A 17 20.642 -12.932 -10.869 1.00 42.12 C ATOM 285 CG LYS A 17 19.901 -13.464 -9.655 1.00 75.23 C ATOM 286 CD LYS A 17 20.148 -12.602 -8.429 1.00 32.34 C ATOM 287 CE LYS A 17 21.610 -12.634 -8.011 1.00 0.40 C ATOM 288 NZ LYS A 17 21.766 -12.916 -6.557 1.00 73.32 N ATOM 0 H LYS A 17 18.396 -13.422 -11.769 1.00 22.51 H new ATOM 0 HA LYS A 17 20.964 -13.306 -12.962 1.00 45.03 H new ATOM 0 HB2 LYS A 17 21.708 -12.891 -10.644 1.00 42.12 H new ATOM 0 HB3 LYS A 17 20.317 -11.910 -11.063 1.00 42.12 H new ATOM 0 HG2 LYS A 17 18.832 -13.499 -9.867 1.00 75.23 H new ATOM 0 HG3 LYS A 17 20.220 -14.486 -9.452 1.00 75.23 H new ATOM 0 HD2 LYS A 17 19.851 -11.575 -8.639 1.00 32.34 H new ATOM 0 HD3 LYS A 17 19.525 -12.952 -7.606 1.00 32.34 H new ATOM 0 HE2 LYS A 17 22.136 -13.396 -8.587 1.00 0.40 H new ATOM 0 HE3 LYS A 17 22.076 -11.677 -8.247 1.00 0.40 H new ATOM 0 HZ1 LYS A 17 22.777 -12.929 -6.312 1.00 73.32 H new ATOM 0 HZ2 LYS A 17 21.286 -12.176 -6.006 1.00 73.32 H new ATOM 0 HZ3 LYS A 17 21.344 -13.840 -6.335 1.00 73.32 H new ATOM 302 N GLY A 18 20.122 -16.100 -11.529 1.00 1.43 N ATOM 303 CA GLY A 18 20.549 -17.468 -11.302 1.00 35.05 C ATOM 304 C GLY A 18 20.637 -18.269 -12.586 1.00 14.44 C ATOM 305 O GLY A 18 21.542 -19.085 -12.756 1.00 22.32 O ATOM 0 H GLY A 18 19.131 -15.927 -11.363 1.00 1.43 H new ATOM 0 HA2 GLY A 18 21.523 -17.465 -10.812 1.00 35.05 H new ATOM 0 HA3 GLY A 18 19.851 -17.955 -10.621 1.00 35.05 H new ATOM 309 N PHE A 19 19.693 -18.036 -13.492 1.00 32.31 N ATOM 310 CA PHE A 19 19.666 -18.744 -14.766 1.00 70.25 C ATOM 311 C PHE A 19 20.799 -18.273 -15.674 1.00 75.31 C ATOM 312 O PHE A 19 21.284 -19.024 -16.519 1.00 45.22 O ATOM 313 CB PHE A 19 18.319 -18.535 -15.462 1.00 3.10 C ATOM 314 CG PHE A 19 17.600 -19.816 -15.773 1.00 72.12 C ATOM 315 CD1 PHE A 19 16.861 -20.466 -14.797 1.00 41.24 C ATOM 316 CD2 PHE A 19 17.662 -20.370 -17.041 1.00 74.45 C ATOM 317 CE1 PHE A 19 16.199 -21.645 -15.081 1.00 72.20 C ATOM 318 CE2 PHE A 19 17.001 -21.550 -17.331 1.00 50.51 C ATOM 319 CZ PHE A 19 16.268 -22.187 -16.350 1.00 33.13 C ATOM 0 H PHE A 19 18.937 -17.363 -13.367 1.00 32.31 H new ATOM 0 HA PHE A 19 19.802 -19.807 -14.565 1.00 70.25 H new ATOM 0 HB2 PHE A 19 17.684 -17.916 -14.828 1.00 3.10 H new ATOM 0 HB3 PHE A 19 18.479 -17.984 -16.388 1.00 3.10 H new ATOM 0 HD1 PHE A 19 16.802 -20.046 -13.804 1.00 41.24 H new ATOM 0 HD2 PHE A 19 18.233 -19.875 -17.812 1.00 74.45 H new ATOM 0 HE1 PHE A 19 15.628 -22.143 -14.311 1.00 72.20 H new ATOM 0 HE2 PHE A 19 17.058 -21.972 -18.323 1.00 50.51 H new ATOM 0 HZ PHE A 19 15.749 -23.107 -16.574 1.00 33.13 H new