USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.0154 (180deg=-0.449) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 83:sc= 0.0371 USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.654 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 4.289 -0.163 -0.360 1.00 33.25 N ATOM 9 CA ILE A 2 5.700 0.162 -0.197 1.00 63.31 C ATOM 10 C ILE A 2 6.343 0.507 -1.536 1.00 54.13 C ATOM 11 O ILE A 2 7.336 1.231 -1.592 1.00 20.40 O ATOM 12 CB ILE A 2 6.476 -1.003 0.446 1.00 33.31 C ATOM 13 CG1 ILE A 2 5.779 -1.462 1.729 1.00 2.40 C ATOM 14 CG2 ILE A 2 7.911 -0.589 0.735 1.00 13.20 C ATOM 15 CD1 ILE A 2 5.210 -2.860 1.641 1.00 21.30 C ATOM 0 HA ILE A 2 5.749 1.029 0.462 1.00 63.31 H new ATOM 0 HB ILE A 2 6.494 -1.838 -0.254 1.00 33.31 H new ATOM 0 HG12 ILE A 2 6.490 -1.419 2.554 1.00 2.40 H new ATOM 0 HG13 ILE A 2 4.975 -0.765 1.965 1.00 2.40 H new ATOM 0 HG21 ILE A 2 8.446 -1.423 1.189 1.00 13.20 H new ATOM 0 HG22 ILE A 2 8.403 -0.306 -0.196 1.00 13.20 H new ATOM 0 HG23 ILE A 2 7.914 0.260 1.419 1.00 13.20 H new ATOM 0 HD11 ILE A 2 4.731 -3.118 2.586 1.00 21.30 H new ATOM 0 HD12 ILE A 2 4.475 -2.904 0.838 1.00 21.30 H new ATOM 0 HD13 ILE A 2 6.013 -3.568 1.436 1.00 21.30 H new ATOM 27 N GLY A 3 5.766 -0.015 -2.615 1.00 43.51 N ATOM 28 CA GLY A 3 6.295 0.251 -3.940 1.00 52.33 C ATOM 29 C GLY A 3 6.370 1.734 -4.248 1.00 74.41 C ATOM 30 O GLY A 3 7.076 2.150 -5.167 1.00 13.24 O ATOM 0 H GLY A 3 4.943 -0.617 -2.595 1.00 43.51 H new ATOM 0 HA2 GLY A 3 7.290 -0.185 -4.025 1.00 52.33 H new ATOM 0 HA3 GLY A 3 5.667 -0.240 -4.684 1.00 52.33 H new ATOM 34 N LYS A 4 5.638 2.533 -3.479 1.00 41.45 N ATOM 35 CA LYS A 4 5.623 3.978 -3.674 1.00 2.41 C ATOM 36 C LYS A 4 6.839 4.628 -3.021 1.00 30.13 C ATOM 37 O LYS A 4 7.393 5.595 -3.543 1.00 24.52 O ATOM 38 CB LYS A 4 4.339 4.578 -3.096 1.00 42.21 C ATOM 39 CG LYS A 4 4.335 4.659 -1.579 1.00 53.14 C ATOM 40 CD LYS A 4 2.922 4.607 -1.022 1.00 71.14 C ATOM 41 CE LYS A 4 2.925 4.426 0.488 1.00 55.02 C ATOM 42 NZ LYS A 4 3.123 5.718 1.201 1.00 55.31 N ATOM 0 H LYS A 4 5.047 2.204 -2.715 1.00 41.45 H new ATOM 0 HA LYS A 4 5.659 4.175 -4.745 1.00 2.41 H new ATOM 0 HB2 LYS A 4 4.199 5.578 -3.505 1.00 42.21 H new ATOM 0 HB3 LYS A 4 3.489 3.979 -3.422 1.00 42.21 H new ATOM 0 HG2 LYS A 4 4.920 3.836 -1.168 1.00 53.14 H new ATOM 0 HG3 LYS A 4 4.819 5.583 -1.262 1.00 53.14 H new ATOM 0 HD2 LYS A 4 2.395 5.526 -1.278 1.00 71.14 H new ATOM 0 HD3 LYS A 4 2.376 3.786 -1.487 1.00 71.14 H new ATOM 0 HE2 LYS A 4 1.982 3.979 0.802 1.00 55.02 H new ATOM 0 HE3 LYS A 4 3.716 3.731 0.769 1.00 55.02 H new ATOM 0 HZ1 LYS A 4 3.119 5.552 2.228 1.00 55.31 H new ATOM 0 HZ2 LYS A 4 4.035 6.133 0.921 1.00 55.31 H new ATOM 0 HZ3 LYS A 4 2.354 6.373 0.953 1.00 55.31 H new ATOM 56 N ALA A 5 7.249 4.089 -1.877 1.00 11.30 N ATOM 57 CA ALA A 5 8.401 4.615 -1.155 1.00 61.50 C ATOM 58 C ALA A 5 9.705 4.096 -1.751 1.00 44.01 C ATOM 59 O ALA A 5 10.684 4.835 -1.867 1.00 40.01 O ATOM 60 CB ALA A 5 8.311 4.250 0.320 1.00 51.35 C ATOM 0 H ALA A 5 6.801 3.289 -1.431 1.00 11.30 H new ATOM 0 HA ALA A 5 8.394 5.701 -1.251 1.00 61.50 H new ATOM 0 HB1 ALA A 5 9.178 4.649 0.847 1.00 51.35 H new ATOM 0 HB2 ALA A 5 7.401 4.674 0.745 1.00 51.35 H new ATOM 0 HB3 ALA A 5 8.290 3.165 0.426 1.00 51.35 H new ATOM 66 N LEU A 6 9.713 2.822 -2.127 1.00 22.10 N ATOM 67 CA LEU A 6 10.899 2.204 -2.711 1.00 74.20 C ATOM 68 C LEU A 6 11.229 2.829 -4.063 1.00 35.42 C ATOM 69 O LEU A 6 12.397 3.009 -4.407 1.00 73.24 O ATOM 70 CB LEU A 6 10.686 0.697 -2.871 1.00 0.41 C ATOM 71 CG LEU A 6 11.901 -0.106 -3.335 1.00 61.34 C ATOM 72 CD1 LEU A 6 11.797 -1.550 -2.869 1.00 15.14 C ATOM 73 CD2 LEU A 6 12.036 -0.042 -4.850 1.00 12.02 C ATOM 0 H LEU A 6 8.912 2.197 -2.038 1.00 22.10 H new ATOM 0 HA LEU A 6 11.738 2.377 -2.037 1.00 74.20 H new ATOM 0 HB2 LEU A 6 10.352 0.294 -1.915 1.00 0.41 H new ATOM 0 HB3 LEU A 6 9.877 0.538 -3.584 1.00 0.41 H new ATOM 0 HG LEU A 6 12.794 0.334 -2.891 1.00 61.34 H new ATOM 0 HD11 LEU A 6 12.671 -2.106 -3.209 1.00 15.14 H new ATOM 0 HD12 LEU A 6 11.750 -1.578 -1.780 1.00 15.14 H new ATOM 0 HD13 LEU A 6 10.896 -2.002 -3.283 1.00 15.14 H new ATOM 0 HD21 LEU A 6 12.906 -0.619 -5.162 1.00 12.02 H new ATOM 0 HD22 LEU A 6 11.140 -0.456 -5.313 1.00 12.02 H new ATOM 0 HD23 LEU A 6 12.158 0.996 -5.161 1.00 12.02 H new ATOM 85 N LYS A 7 10.191 3.160 -4.825 1.00 25.53 N ATOM 86 CA LYS A 7 10.369 3.768 -6.138 1.00 24.12 C ATOM 87 C LYS A 7 11.011 5.146 -6.016 1.00 41.43 C ATOM 88 O LYS A 7 11.873 5.514 -6.815 1.00 2.03 O ATOM 89 CB LYS A 7 9.023 3.882 -6.857 1.00 21.15 C ATOM 90 CG LYS A 7 9.133 4.426 -8.270 1.00 55.42 C ATOM 91 CD LYS A 7 7.763 4.642 -8.892 1.00 61.23 C ATOM 92 CE LYS A 7 7.017 3.328 -9.066 1.00 32.23 C ATOM 93 NZ LYS A 7 6.743 3.030 -10.499 1.00 4.10 N ATOM 0 H LYS A 7 9.218 3.017 -4.555 1.00 25.53 H new ATOM 0 HA LYS A 7 11.032 3.128 -6.721 1.00 24.12 H new ATOM 0 HB2 LYS A 7 8.554 2.899 -6.891 1.00 21.15 H new ATOM 0 HB3 LYS A 7 8.365 4.529 -6.278 1.00 21.15 H new ATOM 0 HG2 LYS A 7 9.680 5.369 -8.257 1.00 55.42 H new ATOM 0 HG3 LYS A 7 9.707 3.733 -8.884 1.00 55.42 H new ATOM 0 HD2 LYS A 7 7.178 5.313 -8.263 1.00 61.23 H new ATOM 0 HD3 LYS A 7 7.875 5.129 -9.861 1.00 61.23 H new ATOM 0 HE2 LYS A 7 7.603 2.518 -8.632 1.00 32.23 H new ATOM 0 HE3 LYS A 7 6.076 3.370 -8.518 1.00 32.23 H new ATOM 0 HZ1 LYS A 7 6.233 2.127 -10.574 1.00 4.10 H new ATOM 0 HZ2 LYS A 7 6.162 3.790 -10.907 1.00 4.10 H new ATOM 0 HZ3 LYS A 7 7.642 2.965 -11.018 1.00 4.10 H new ATOM 107 N LYS A 8 10.586 5.905 -5.012 1.00 3.23 N ATOM 108 CA LYS A 8 11.121 7.242 -4.783 1.00 51.41 C ATOM 109 C LYS A 8 12.460 7.176 -4.056 1.00 61.00 C ATOM 110 O LYS A 8 13.293 8.073 -4.186 1.00 71.45 O ATOM 111 CB LYS A 8 10.129 8.079 -3.972 1.00 31.33 C ATOM 112 CG LYS A 8 9.781 7.471 -2.624 1.00 2.44 C ATOM 113 CD LYS A 8 8.763 8.317 -1.877 1.00 22.11 C ATOM 114 CE LYS A 8 9.100 8.418 -0.397 1.00 64.41 C ATOM 115 NZ LYS A 8 10.104 9.485 -0.128 1.00 73.33 N ATOM 0 H LYS A 8 9.872 5.617 -4.343 1.00 3.23 H new ATOM 0 HA LYS A 8 11.278 7.714 -5.753 1.00 51.41 H new ATOM 0 HB2 LYS A 8 10.548 9.073 -3.816 1.00 31.33 H new ATOM 0 HB3 LYS A 8 9.214 8.206 -4.551 1.00 31.33 H new ATOM 0 HG2 LYS A 8 9.384 6.466 -2.769 1.00 2.44 H new ATOM 0 HG3 LYS A 8 10.685 7.373 -2.023 1.00 2.44 H new ATOM 0 HD2 LYS A 8 8.729 9.316 -2.312 1.00 22.11 H new ATOM 0 HD3 LYS A 8 7.770 7.883 -1.996 1.00 22.11 H new ATOM 0 HE2 LYS A 8 8.191 8.623 0.169 1.00 64.41 H new ATOM 0 HE3 LYS A 8 9.485 7.460 -0.046 1.00 64.41 H new ATOM 0 HZ1 LYS A 8 10.307 9.522 0.891 1.00 73.33 H new ATOM 0 HZ2 LYS A 8 10.980 9.276 -0.648 1.00 73.33 H new ATOM 0 HZ3 LYS A 8 9.727 10.403 -0.439 1.00 73.33 H new ATOM 129 N ALA A 9 12.661 6.108 -3.291 1.00 72.44 N ATOM 130 CA ALA A 9 13.900 5.923 -2.547 1.00 3.11 C ATOM 131 C ALA A 9 15.102 5.876 -3.484 1.00 41.24 C ATOM 132 O ALA A 9 16.238 6.102 -3.067 1.00 10.23 O ATOM 133 CB ALA A 9 13.830 4.653 -1.712 1.00 2.33 C ATOM 0 H ALA A 9 11.981 5.357 -3.171 1.00 72.44 H new ATOM 0 HA ALA A 9 14.025 6.777 -1.881 1.00 3.11 H new ATOM 0 HB1 ALA A 9 14.762 4.528 -1.162 1.00 2.33 H new ATOM 0 HB2 ALA A 9 13.000 4.725 -1.009 1.00 2.33 H new ATOM 0 HB3 ALA A 9 13.677 3.795 -2.367 1.00 2.33 H new ATOM 139 N LYS A 10 14.845 5.581 -4.754 1.00 71.40 N ATOM 140 CA LYS A 10 15.905 5.504 -5.752 1.00 50.32 C ATOM 141 C LYS A 10 16.763 6.766 -5.733 1.00 35.43 C ATOM 142 O LYS A 10 17.966 6.715 -5.989 1.00 54.04 O ATOM 143 CB LYS A 10 15.307 5.303 -7.147 1.00 23.45 C ATOM 144 CG LYS A 10 14.671 6.556 -7.723 1.00 23.23 C ATOM 145 CD LYS A 10 13.759 6.230 -8.894 1.00 2.54 C ATOM 146 CE LYS A 10 14.550 6.028 -10.177 1.00 24.22 C ATOM 147 NZ LYS A 10 14.593 7.266 -11.003 1.00 64.23 N ATOM 0 H LYS A 10 13.911 5.391 -5.116 1.00 71.40 H new ATOM 0 HA LYS A 10 16.538 4.651 -5.508 1.00 50.32 H new ATOM 0 HB2 LYS A 10 16.090 4.960 -7.823 1.00 23.45 H new ATOM 0 HB3 LYS A 10 14.557 4.513 -7.101 1.00 23.45 H new ATOM 0 HG2 LYS A 10 14.100 7.065 -6.947 1.00 23.23 H new ATOM 0 HG3 LYS A 10 15.451 7.244 -8.049 1.00 23.23 H new ATOM 0 HD2 LYS A 10 13.188 5.329 -8.672 1.00 2.54 H new ATOM 0 HD3 LYS A 10 13.040 7.037 -9.032 1.00 2.54 H new ATOM 0 HE2 LYS A 10 15.566 5.719 -9.932 1.00 24.22 H new ATOM 0 HE3 LYS A 10 14.102 5.220 -10.756 1.00 24.22 H new ATOM 0 HZ1 LYS A 10 15.141 7.087 -11.868 1.00 64.23 H new ATOM 0 HZ2 LYS A 10 13.625 7.547 -11.258 1.00 64.23 H new ATOM 0 HZ3 LYS A 10 15.043 8.030 -10.460 1.00 64.23 H new ATOM 161 N LYS A 11 16.136 7.896 -5.425 1.00 45.53 N ATOM 162 CA LYS A 11 16.842 9.171 -5.369 1.00 50.31 C ATOM 163 C LYS A 11 17.433 9.406 -3.982 1.00 73.55 C ATOM 164 O LYS A 11 18.416 10.129 -3.830 1.00 53.51 O ATOM 165 CB LYS A 11 15.896 10.318 -5.732 1.00 74.22 C ATOM 166 CG LYS A 11 15.308 10.202 -7.128 1.00 14.31 C ATOM 167 CD LYS A 11 13.914 10.804 -7.197 1.00 71.45 C ATOM 168 CE LYS A 11 12.895 9.933 -6.478 1.00 11.42 C ATOM 169 NZ LYS A 11 11.553 10.005 -7.119 1.00 52.31 N ATOM 0 H LYS A 11 15.141 7.955 -5.210 1.00 45.53 H new ATOM 0 HA LYS A 11 17.657 9.138 -6.092 1.00 50.31 H new ATOM 0 HB2 LYS A 11 15.084 10.351 -5.006 1.00 74.22 H new ATOM 0 HB3 LYS A 11 16.435 11.262 -5.651 1.00 74.22 H new ATOM 0 HG2 LYS A 11 15.959 10.707 -7.841 1.00 14.31 H new ATOM 0 HG3 LYS A 11 15.267 9.153 -7.421 1.00 14.31 H new ATOM 0 HD2 LYS A 11 13.923 11.799 -6.751 1.00 71.45 H new ATOM 0 HD3 LYS A 11 13.620 10.925 -8.240 1.00 71.45 H new ATOM 0 HE2 LYS A 11 13.240 8.899 -6.473 1.00 11.42 H new ATOM 0 HE3 LYS A 11 12.818 10.248 -5.437 1.00 11.42 H new ATOM 0 HZ1 LYS A 11 10.824 9.726 -6.431 1.00 52.31 H new ATOM 0 HZ2 LYS A 11 11.373 10.978 -7.439 1.00 52.31 H new ATOM 0 HZ3 LYS A 11 11.523 9.361 -7.935 1.00 52.31 H new ATOM 190 N ILE A 13 18.736 7.082 -2.215 1.00 34.53 N ATOM 191 CA ILE A 13 19.714 6.027 -1.980 1.00 33.24 C ATOM 192 C ILE A 13 20.967 6.579 -1.308 1.00 34.41 C ATOM 193 O ILE A 13 21.511 5.968 -0.389 1.00 1.20 O ATOM 194 CB ILE A 13 20.114 5.328 -3.292 1.00 62.32 C ATOM 195 CG1 ILE A 13 21.212 4.295 -3.031 1.00 24.21 C ATOM 196 CG2 ILE A 13 20.576 6.352 -4.318 1.00 70.32 C ATOM 197 CD1 ILE A 13 22.607 4.814 -3.303 1.00 70.41 C ATOM 0 HA ILE A 13 19.241 5.299 -1.320 1.00 33.24 H new ATOM 0 HB ILE A 13 19.242 4.810 -3.691 1.00 62.32 H new ATOM 0 HG12 ILE A 13 21.151 3.966 -1.994 1.00 24.21 H new ATOM 0 HG13 ILE A 13 21.031 3.419 -3.654 1.00 24.21 H new ATOM 0 HG21 ILE A 13 20.855 5.843 -5.240 1.00 70.32 H new ATOM 0 HG22 ILE A 13 19.767 7.053 -4.522 1.00 70.32 H new ATOM 0 HG23 ILE A 13 21.437 6.895 -3.928 1.00 70.32 H new ATOM 0 HD11 ILE A 13 23.334 4.029 -3.097 1.00 70.41 H new ATOM 0 HD12 ILE A 13 22.686 5.116 -4.347 1.00 70.41 H new ATOM 0 HD13 ILE A 13 22.808 5.672 -2.661 1.00 70.41 H new ATOM 209 N GLY A 14 21.418 7.740 -1.773 1.00 22.35 N ATOM 210 CA GLY A 14 22.603 8.356 -1.204 1.00 72.11 C ATOM 211 C GLY A 14 22.498 8.537 0.297 1.00 24.02 C ATOM 212 O GLY A 14 23.511 8.664 0.986 1.00 55.34 O ATOM 0 H GLY A 14 20.985 8.265 -2.533 1.00 22.35 H new ATOM 0 HA2 GLY A 14 23.474 7.741 -1.433 1.00 72.11 H new ATOM 0 HA3 GLY A 14 22.765 9.326 -1.673 1.00 72.11 H new ATOM 216 N ALA A 15 21.271 8.550 0.806 1.00 12.22 N ATOM 217 CA ALA A 15 21.038 8.717 2.235 1.00 22.14 C ATOM 218 C ALA A 15 21.318 7.423 2.992 1.00 61.32 C ATOM 219 O ALA A 15 21.612 7.442 4.187 1.00 20.51 O ATOM 220 CB ALA A 15 19.611 9.180 2.487 1.00 33.54 C ATOM 0 H ALA A 15 20.422 8.447 0.250 1.00 12.22 H new ATOM 0 HA ALA A 15 21.725 9.479 2.603 1.00 22.14 H new ATOM 0 HB1 ALA A 15 19.451 9.300 3.559 1.00 33.54 H new ATOM 0 HB2 ALA A 15 19.444 10.133 1.986 1.00 33.54 H new ATOM 0 HB3 ALA A 15 18.914 8.438 2.097 1.00 33.54 H new ATOM 226 N VAL A 16 21.224 6.299 2.288 1.00 43.12 N ATOM 227 CA VAL A 16 21.468 4.995 2.893 1.00 50.20 C ATOM 228 C VAL A 16 22.885 4.903 3.448 1.00 71.01 C ATOM 229 O VAL A 16 23.115 4.297 4.496 1.00 41.44 O ATOM 230 CB VAL A 16 21.250 3.856 1.879 1.00 4.30 C ATOM 231 CG1 VAL A 16 21.525 2.507 2.525 1.00 62.34 C ATOM 232 CG2 VAL A 16 19.839 3.909 1.314 1.00 30.11 C ATOM 0 H VAL A 16 20.981 6.266 1.298 1.00 43.12 H new ATOM 0 HA VAL A 16 20.754 4.886 3.709 1.00 50.20 H new ATOM 0 HB VAL A 16 21.951 3.987 1.055 1.00 4.30 H new ATOM 0 HG11 VAL A 16 21.366 1.714 1.794 1.00 62.34 H new ATOM 0 HG12 VAL A 16 22.556 2.475 2.876 1.00 62.34 H new ATOM 0 HG13 VAL A 16 20.850 2.363 3.369 1.00 62.34 H new ATOM 0 HG21 VAL A 16 19.702 3.097 0.599 1.00 30.11 H new ATOM 0 HG22 VAL A 16 19.118 3.804 2.125 1.00 30.11 H new ATOM 0 HG23 VAL A 16 19.684 4.864 0.812 1.00 30.11 H new ATOM 242 N LEU A 17 23.832 5.508 2.740 1.00 61.34 N ATOM 243 CA LEU A 17 25.229 5.495 3.161 1.00 34.03 C ATOM 244 C LEU A 17 25.553 6.721 4.009 1.00 73.00 C ATOM 245 O LEU A 17 26.525 6.728 4.764 1.00 42.10 O ATOM 246 CB LEU A 17 26.150 5.446 1.941 1.00 11.51 C ATOM 247 CG LEU A 17 27.201 4.336 1.937 1.00 34.51 C ATOM 248 CD1 LEU A 17 27.423 3.817 0.525 1.00 25.30 C ATOM 249 CD2 LEU A 17 28.507 4.835 2.536 1.00 2.12 C ATOM 0 H LEU A 17 23.658 6.014 1.872 1.00 61.34 H new ATOM 0 HA LEU A 17 25.392 4.604 3.767 1.00 34.03 H new ATOM 0 HB2 LEU A 17 25.533 5.338 1.049 1.00 11.51 H new ATOM 0 HB3 LEU A 17 26.663 6.404 1.859 1.00 11.51 H new ATOM 0 HG LEU A 17 26.835 3.513 2.551 1.00 34.51 H new ATOM 0 HD11 LEU A 17 28.174 3.027 0.541 1.00 25.30 H new ATOM 0 HD12 LEU A 17 26.487 3.419 0.132 1.00 25.30 H new ATOM 0 HD13 LEU A 17 27.767 4.632 -0.112 1.00 25.30 H new ATOM 0 HD21 LEU A 17 29.243 4.031 2.525 1.00 2.12 H new ATOM 0 HD22 LEU A 17 28.879 5.675 1.950 1.00 2.12 H new ATOM 0 HD23 LEU A 17 28.337 5.157 3.563 1.00 2.12 H new ATOM 261 N LYS A 18 24.730 7.757 3.881 1.00 62.42 N ATOM 262 CA LYS A 18 24.926 8.988 4.637 1.00 72.20 C ATOM 263 C LYS A 18 24.709 8.751 6.128 1.00 23.31 C ATOM 264 O LYS A 18 25.510 9.181 6.958 1.00 24.21 O ATOM 265 CB LYS A 18 23.970 10.074 4.138 1.00 2.14 C ATOM 266 CG LYS A 18 24.524 11.482 4.276 1.00 22.42 C ATOM 267 CD LYS A 18 24.000 12.397 3.182 1.00 31.14 C ATOM 268 CE LYS A 18 22.481 12.471 3.199 1.00 52.35 C ATOM 269 NZ LYS A 18 21.959 13.382 2.142 1.00 31.11 N ATOM 0 H LYS A 18 23.921 7.768 3.260 1.00 62.42 H new ATOM 0 HA LYS A 18 25.953 9.319 4.485 1.00 72.20 H new ATOM 0 HB2 LYS A 18 23.735 9.886 3.090 1.00 2.14 H new ATOM 0 HB3 LYS A 18 23.034 10.005 4.692 1.00 2.14 H new ATOM 0 HG2 LYS A 18 24.253 11.887 5.251 1.00 22.42 H new ATOM 0 HG3 LYS A 18 25.613 11.451 4.235 1.00 22.42 H new ATOM 0 HD2 LYS A 18 24.416 13.396 3.312 1.00 31.14 H new ATOM 0 HD3 LYS A 18 24.337 12.035 2.211 1.00 31.14 H new ATOM 0 HE2 LYS A 18 22.067 11.473 3.055 1.00 52.35 H new ATOM 0 HE3 LYS A 18 22.145 12.818 4.176 1.00 52.35 H new ATOM 0 HZ1 LYS A 18 20.920 13.406 2.186 1.00 31.11 H new ATOM 0 HZ2 LYS A 18 22.334 14.340 2.293 1.00 31.11 H new ATOM 0 HZ3 LYS A 18 22.258 13.037 1.208 1.00 31.11 H new ATOM 283 N VAL A 19 23.622 8.063 6.462 1.00 70.54 N ATOM 284 CA VAL A 19 23.302 7.766 7.853 1.00 73.13 C ATOM 285 C VAL A 19 24.047 6.527 8.336 1.00 74.41 C ATOM 286 O VAL A 19 24.414 6.427 9.507 1.00 34.45 O ATOM 287 CB VAL A 19 21.789 7.551 8.047 1.00 60.52 C ATOM 288 CG1 VAL A 19 21.042 8.870 7.929 1.00 1.31 C ATOM 289 CG2 VAL A 19 21.262 6.539 7.041 1.00 70.44 C ATOM 0 H VAL A 19 22.948 7.701 5.788 1.00 70.54 H new ATOM 0 HA VAL A 19 23.617 8.628 8.441 1.00 73.13 H new ATOM 0 HB VAL A 19 21.622 7.155 9.049 1.00 60.52 H new ATOM 0 HG11 VAL A 19 19.975 8.698 8.069 1.00 1.31 H new ATOM 0 HG12 VAL A 19 21.401 9.561 8.692 1.00 1.31 H new ATOM 0 HG13 VAL A 19 21.214 9.298 6.942 1.00 1.31 H new ATOM 0 HG21 VAL A 19 20.192 6.399 7.192 1.00 70.44 H new ATOM 0 HG22 VAL A 19 21.441 6.904 6.030 1.00 70.44 H new ATOM 0 HG23 VAL A 19 21.775 5.587 7.179 1.00 70.44 H new ATOM 299 N LEU A 20 24.267 5.584 7.426 1.00 25.13 N ATOM 300 CA LEU A 20 24.970 4.349 7.759 1.00 50.40 C ATOM 301 C LEU A 20 26.320 4.648 8.403 1.00 20.31 C ATOM 302 O LEU A 20 26.872 3.818 9.127 1.00 44.23 O ATOM 303 CB LEU A 20 25.168 3.498 6.504 1.00 50.03 C ATOM 304 CG LEU A 20 24.192 2.335 6.320 1.00 12.43 C ATOM 305 CD1 LEU A 20 24.461 1.614 5.009 1.00 64.10 C ATOM 306 CD2 LEU A 20 24.287 1.369 7.492 1.00 0.31 C ATOM 0 H LEU A 20 23.969 5.651 6.453 1.00 25.13 H new ATOM 0 HA LEU A 20 24.362 3.795 8.474 1.00 50.40 H new ATOM 0 HB2 LEU A 20 25.095 4.149 5.633 1.00 50.03 H new ATOM 0 HB3 LEU A 20 26.181 3.097 6.518 1.00 50.03 H new ATOM 0 HG LEU A 20 23.179 2.737 6.288 1.00 12.43 H new ATOM 0 HD11 LEU A 20 23.757 0.790 4.896 1.00 64.10 H new ATOM 0 HD12 LEU A 20 24.341 2.311 4.179 1.00 64.10 H new ATOM 0 HD13 LEU A 20 25.479 1.224 5.010 1.00 64.10 H new ATOM 0 HD21 LEU A 20 23.586 0.548 7.344 1.00 0.31 H new ATOM 0 HD22 LEU A 20 25.301 0.973 7.556 1.00 0.31 H new ATOM 0 HD23 LEU A 20 24.043 1.893 8.416 1.00 0.31 H new ATOM 318 N THR A 21 26.847 5.839 8.137 1.00 14.22 N ATOM 319 CA THR A 21 28.131 6.248 8.691 1.00 21.02 C ATOM 320 C THR A 21 28.012 6.569 10.177 1.00 61.42 C ATOM 321 O THR A 21 28.972 6.419 10.934 1.00 14.12 O ATOM 322 CB THR A 21 28.694 7.479 7.956 1.00 62.45 C ATOM 323 OG1 THR A 21 28.372 7.406 6.562 1.00 1.22 O ATOM 324 CG2 THR A 21 30.203 7.569 8.128 1.00 31.04 C ATOM 0 H THR A 21 26.404 6.538 7.541 1.00 14.22 H new ATOM 0 HA THR A 21 28.814 5.409 8.556 1.00 21.02 H new ATOM 0 HB THR A 21 28.241 8.371 8.388 1.00 62.45 H new ATOM 0 HG1 THR A 21 27.464 7.746 6.418 1.00 1.22 H new ATOM 0 HG21 THR A 21 30.578 8.446 7.600 1.00 31.04 H new ATOM 0 HG22 THR A 21 30.444 7.653 9.188 1.00 31.04 H new ATOM 0 HG23 THR A 21 30.670 6.673 7.719 1.00 31.04 H new ATOM 332 N THR A 22 26.828 7.010 10.589 1.00 11.23 N ATOM 333 CA THR A 22 26.584 7.352 11.985 1.00 55.43 C ATOM 334 C THR A 22 26.877 6.170 12.900 1.00 21.34 C ATOM 335 O THR A 22 27.197 6.346 14.075 1.00 11.02 O ATOM 336 CB THR A 22 25.129 7.809 12.205 1.00 71.23 C ATOM 337 OG1 THR A 22 24.728 8.693 11.152 1.00 62.10 O ATOM 338 CG2 THR A 22 24.979 8.509 13.547 1.00 54.22 C ATOM 0 H THR A 22 26.023 7.139 9.976 1.00 11.23 H new ATOM 0 HA THR A 22 27.257 8.174 12.231 1.00 55.43 H new ATOM 0 HB THR A 22 24.490 6.926 12.200 1.00 71.23 H new ATOM 0 HG1 THR A 22 24.419 8.168 10.384 1.00 62.10 H new ATOM 0 HG21 THR A 22 23.944 8.823 13.680 1.00 54.22 H new ATOM 0 HG22 THR A 22 25.256 7.824 14.348 1.00 54.22 H new ATOM 0 HG23 THR A 22 25.629 9.383 13.576 1.00 54.22 H new ATOM 346 N GLY A 23 26.767 4.962 12.354 1.00 13.33 N ATOM 347 CA GLY A 23 27.024 3.768 13.137 1.00 65.31 C ATOM 348 C GLY A 23 28.153 2.933 12.566 1.00 63.22 C ATOM 349 O GLY A 23 28.624 1.991 13.205 1.00 0.02 O ATOM 0 H GLY A 23 26.505 4.790 11.384 1.00 13.33 H new ATOM 0 HA2 GLY A 23 27.269 4.054 14.160 1.00 65.31 H new ATOM 0 HA3 GLY A 23 26.117 3.165 13.183 1.00 65.31 H new ATOM 353 N LEU A 24 28.588 3.276 11.358 1.00 24.15 N ATOM 354 CA LEU A 24 29.669 2.550 10.700 1.00 73.14 C ATOM 355 C LEU A 24 30.886 3.447 10.502 1.00 24.01 C ATOM 356 O LEU A 24 31.738 3.559 11.384 1.00 35.32 O ATOM 357 CB LEU A 24 29.196 2.008 9.350 1.00 61.34 C ATOM 358 CG LEU A 24 29.890 0.737 8.857 1.00 55.13 C ATOM 359 CD1 LEU A 24 31.376 0.985 8.652 1.00 10.25 C ATOM 360 CD2 LEU A 24 29.667 -0.406 9.836 1.00 23.02 C ATOM 0 H LEU A 24 28.209 4.052 10.815 1.00 24.15 H new ATOM 0 HA LEU A 24 29.956 1.716 11.340 1.00 73.14 H new ATOM 0 HB2 LEU A 24 28.126 1.812 9.414 1.00 61.34 H new ATOM 0 HB3 LEU A 24 29.333 2.787 8.600 1.00 61.34 H new ATOM 0 HG LEU A 24 29.455 0.457 7.898 1.00 55.13 H new ATOM 0 HD11 LEU A 24 31.853 0.070 8.301 1.00 10.25 H new ATOM 0 HD12 LEU A 24 31.515 1.773 7.912 1.00 10.25 H new ATOM 0 HD13 LEU A 24 31.828 1.290 9.596 1.00 10.25 H new ATOM 0 HD21 LEU A 24 30.168 -1.302 9.469 1.00 23.02 H new ATOM 0 HD22 LEU A 24 30.075 -0.136 10.810 1.00 23.02 H new ATOM 0 HD23 LEU A 24 28.599 -0.600 9.931 1.00 23.02 H new