USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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 1 GLY N :NH3+ -169:sc= -0.0224 (180deg=-0.155) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00123 USER MOD Single : A 22 THR OG1 : rot 82:sc= 0.0243 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.804 0.002 -2.280 1.00 23.33 N ATOM 2 CA GLY A 1 1.173 1.305 -1.760 1.00 1.43 C ATOM 3 C GLY A 1 2.667 1.441 -1.541 1.00 70.02 C ATOM 4 O GLY A 1 3.216 2.540 -1.628 1.00 23.31 O ATOM 0 H1 GLY A 1 -0.190 0.019 -2.587 1.00 23.33 H new ATOM 0 H2 GLY A 1 1.412 -0.233 -3.090 1.00 23.33 H new ATOM 0 H3 GLY A 1 0.924 -0.715 -1.537 1.00 23.33 H new ATOM 0 HA2 GLY A 1 0.839 2.077 -2.453 1.00 1.43 H new ATOM 0 HA3 GLY A 1 0.654 1.477 -0.817 1.00 1.43 H new ATOM 8 N ILE A 2 3.325 0.323 -1.256 1.00 24.24 N ATOM 9 CA ILE A 2 4.764 0.322 -1.023 1.00 44.44 C ATOM 10 C ILE A 2 5.518 0.838 -2.244 1.00 44.43 C ATOM 11 O ILE A 2 6.633 1.347 -2.130 1.00 31.44 O ATOM 12 CB ILE A 2 5.278 -1.087 -0.675 1.00 30.12 C ATOM 13 CG1 ILE A 2 4.451 -1.688 0.464 1.00 50.12 C ATOM 14 CG2 ILE A 2 6.751 -1.036 -0.297 1.00 12.20 C ATOM 15 CD1 ILE A 2 3.438 -2.711 0.000 1.00 23.52 C ATOM 0 H ILE A 2 2.885 -0.594 -1.181 1.00 24.24 H new ATOM 0 HA ILE A 2 4.947 0.985 -0.178 1.00 44.44 H new ATOM 0 HB ILE A 2 5.170 -1.724 -1.553 1.00 30.12 H new ATOM 0 HG12 ILE A 2 5.124 -2.155 1.183 1.00 50.12 H new ATOM 0 HG13 ILE A 2 3.931 -0.886 0.988 1.00 50.12 H new ATOM 0 HG21 ILE A 2 7.099 -2.040 -0.054 1.00 12.20 H new ATOM 0 HG22 ILE A 2 7.328 -0.645 -1.135 1.00 12.20 H new ATOM 0 HG23 ILE A 2 6.882 -0.387 0.569 1.00 12.20 H new ATOM 0 HD11 ILE A 2 2.888 -3.095 0.860 1.00 23.52 H new ATOM 0 HD12 ILE A 2 2.742 -2.244 -0.697 1.00 23.52 H new ATOM 0 HD13 ILE A 2 3.953 -3.533 -0.498 1.00 23.52 H new ATOM 27 N GLY A 3 4.901 0.705 -3.414 1.00 50.54 N ATOM 28 CA GLY A 3 5.528 1.165 -4.640 1.00 74.52 C ATOM 29 C GLY A 3 5.897 2.634 -4.588 1.00 31.34 C ATOM 30 O GLY A 3 6.709 3.107 -5.383 1.00 22.31 O ATOM 0 H GLY A 3 3.978 0.287 -3.535 1.00 50.54 H new ATOM 0 HA2 GLY A 3 6.425 0.575 -4.829 1.00 74.52 H new ATOM 0 HA3 GLY A 3 4.851 0.993 -5.477 1.00 74.52 H new ATOM 34 N LYS A 4 5.298 3.359 -3.649 1.00 41.44 N ATOM 35 CA LYS A 4 5.567 4.784 -3.495 1.00 42.13 C ATOM 36 C LYS A 4 6.854 5.013 -2.710 1.00 25.24 C ATOM 37 O LYS A 4 7.606 5.947 -2.989 1.00 35.30 O ATOM 38 CB LYS A 4 4.397 5.472 -2.789 1.00 31.34 C ATOM 39 CG LYS A 4 4.338 5.191 -1.297 1.00 14.40 C ATOM 40 CD LYS A 4 2.916 5.287 -0.768 1.00 5.03 C ATOM 41 CE LYS A 4 2.814 4.755 0.654 1.00 41.24 C ATOM 42 NZ LYS A 4 2.706 5.856 1.651 1.00 24.42 N ATOM 0 H LYS A 4 4.623 2.983 -2.983 1.00 41.44 H new ATOM 0 HA LYS A 4 5.687 5.215 -4.489 1.00 42.13 H new ATOM 0 HB2 LYS A 4 4.471 6.548 -2.945 1.00 31.34 H new ATOM 0 HB3 LYS A 4 3.464 5.147 -3.249 1.00 31.34 H new ATOM 0 HG2 LYS A 4 4.735 4.196 -1.097 1.00 14.40 H new ATOM 0 HG3 LYS A 4 4.973 5.900 -0.767 1.00 14.40 H new ATOM 0 HD2 LYS A 4 2.586 6.326 -0.794 1.00 5.03 H new ATOM 0 HD3 LYS A 4 2.246 4.724 -1.418 1.00 5.03 H new ATOM 0 HE2 LYS A 4 1.944 4.103 0.737 1.00 41.24 H new ATOM 0 HE3 LYS A 4 3.690 4.147 0.878 1.00 41.24 H new ATOM 0 HZ1 LYS A 4 2.639 5.453 2.607 1.00 24.42 H new ATOM 0 HZ2 LYS A 4 3.548 6.463 1.590 1.00 24.42 H new ATOM 0 HZ3 LYS A 4 1.856 6.422 1.453 1.00 24.42 H new ATOM 56 N ALA A 5 7.103 4.153 -1.727 1.00 43.20 N ATOM 57 CA ALA A 5 8.301 4.260 -0.904 1.00 24.12 C ATOM 58 C ALA A 5 9.509 3.652 -1.610 1.00 34.11 C ATOM 59 O ALA A 5 10.613 4.194 -1.551 1.00 62.11 O ATOM 60 CB ALA A 5 8.079 3.585 0.442 1.00 62.25 C ATOM 0 H ALA A 5 6.491 3.375 -1.482 1.00 43.20 H new ATOM 0 HA ALA A 5 8.504 5.318 -0.739 1.00 24.12 H new ATOM 0 HB1 ALA A 5 8.982 3.673 1.046 1.00 62.25 H new ATOM 0 HB2 ALA A 5 7.249 4.067 0.958 1.00 62.25 H new ATOM 0 HB3 ALA A 5 7.847 2.531 0.287 1.00 62.25 H new ATOM 66 N LEU A 6 9.292 2.524 -2.277 1.00 33.44 N ATOM 67 CA LEU A 6 10.363 1.841 -2.994 1.00 72.12 C ATOM 68 C LEU A 6 10.813 2.655 -4.203 1.00 23.20 C ATOM 69 O LEU A 6 11.960 2.555 -4.640 1.00 50.10 O ATOM 70 CB LEU A 6 9.899 0.454 -3.443 1.00 24.21 C ATOM 71 CG LEU A 6 10.793 -0.256 -4.461 1.00 2.33 C ATOM 72 CD1 LEU A 6 10.742 -1.762 -4.258 1.00 11.14 C ATOM 73 CD2 LEU A 6 10.379 0.108 -5.879 1.00 74.51 C ATOM 0 H LEU A 6 8.384 2.063 -2.336 1.00 33.44 H new ATOM 0 HA LEU A 6 11.210 1.732 -2.316 1.00 72.12 H new ATOM 0 HB2 LEU A 6 9.811 -0.181 -2.561 1.00 24.21 H new ATOM 0 HB3 LEU A 6 8.900 0.547 -3.869 1.00 24.21 H new ATOM 0 HG LEU A 6 11.820 0.075 -4.308 1.00 2.33 H new ATOM 0 HD11 LEU A 6 11.384 -2.250 -4.991 1.00 11.14 H new ATOM 0 HD12 LEU A 6 11.088 -2.006 -3.253 1.00 11.14 H new ATOM 0 HD13 LEU A 6 9.717 -2.112 -4.383 1.00 11.14 H new ATOM 0 HD21 LEU A 6 11.026 -0.406 -6.590 1.00 74.51 H new ATOM 0 HD22 LEU A 6 9.345 -0.194 -6.045 1.00 74.51 H new ATOM 0 HD23 LEU A 6 10.469 1.185 -6.019 1.00 74.51 H new ATOM 85 N LYS A 7 9.904 3.462 -4.738 1.00 52.14 N ATOM 86 CA LYS A 7 10.207 4.297 -5.895 1.00 21.13 C ATOM 87 C LYS A 7 11.157 5.429 -5.515 1.00 33.43 C ATOM 88 O LYS A 7 12.072 5.764 -6.267 1.00 13.31 O ATOM 89 CB LYS A 7 8.919 4.875 -6.485 1.00 35.45 C ATOM 90 CG LYS A 7 8.354 4.055 -7.632 1.00 31.22 C ATOM 91 CD LYS A 7 9.241 4.134 -8.863 1.00 71.20 C ATOM 92 CE LYS A 7 9.835 2.777 -9.210 1.00 2.23 C ATOM 93 NZ LYS A 7 10.333 2.732 -10.612 1.00 60.05 N ATOM 0 H LYS A 7 8.950 3.556 -4.389 1.00 52.14 H new ATOM 0 HA LYS A 7 10.694 3.673 -6.644 1.00 21.13 H new ATOM 0 HB2 LYS A 7 8.169 4.948 -5.697 1.00 35.45 H new ATOM 0 HB3 LYS A 7 9.113 5.889 -6.835 1.00 35.45 H new ATOM 0 HG2 LYS A 7 8.252 3.015 -7.322 1.00 31.22 H new ATOM 0 HG3 LYS A 7 7.355 4.413 -7.879 1.00 31.22 H new ATOM 0 HD2 LYS A 7 8.661 4.505 -9.708 1.00 71.20 H new ATOM 0 HD3 LYS A 7 10.044 4.850 -8.689 1.00 71.20 H new ATOM 0 HE2 LYS A 7 10.654 2.554 -8.526 1.00 2.23 H new ATOM 0 HE3 LYS A 7 9.081 2.003 -9.068 1.00 2.23 H new ATOM 0 HZ1 LYS A 7 10.730 1.791 -10.809 1.00 60.05 H new ATOM 0 HZ2 LYS A 7 9.547 2.920 -11.266 1.00 60.05 H new ATOM 0 HZ3 LYS A 7 11.071 3.453 -10.742 1.00 60.05 H new ATOM 107 N LYS A 8 10.934 6.013 -4.342 1.00 63.22 N ATOM 108 CA LYS A 8 11.771 7.105 -3.860 1.00 43.01 C ATOM 109 C LYS A 8 13.062 6.572 -3.247 1.00 31.54 C ATOM 110 O LYS A 8 14.047 7.298 -3.122 1.00 24.10 O ATOM 111 CB LYS A 8 11.011 7.940 -2.828 1.00 13.42 C ATOM 112 CG LYS A 8 11.124 7.406 -1.410 1.00 41.34 C ATOM 113 CD LYS A 8 9.833 7.605 -0.635 1.00 11.45 C ATOM 114 CE LYS A 8 9.895 6.939 0.731 1.00 1.35 C ATOM 115 NZ LYS A 8 10.674 7.749 1.708 1.00 4.05 N ATOM 0 H LYS A 8 10.180 5.748 -3.708 1.00 63.22 H new ATOM 0 HA LYS A 8 12.027 7.736 -4.711 1.00 43.01 H new ATOM 0 HB2 LYS A 8 11.387 8.963 -2.853 1.00 13.42 H new ATOM 0 HB3 LYS A 8 9.959 7.980 -3.109 1.00 13.42 H new ATOM 0 HG2 LYS A 8 11.372 6.345 -1.438 1.00 41.34 H new ATOM 0 HG3 LYS A 8 11.941 7.911 -0.894 1.00 41.34 H new ATOM 0 HD2 LYS A 8 9.641 8.671 -0.513 1.00 11.45 H new ATOM 0 HD3 LYS A 8 8.999 7.194 -1.204 1.00 11.45 H new ATOM 0 HE2 LYS A 8 8.883 6.789 1.108 1.00 1.35 H new ATOM 0 HE3 LYS A 8 10.348 5.953 0.634 1.00 1.35 H new ATOM 0 HZ1 LYS A 8 10.693 7.261 2.626 1.00 4.05 H new ATOM 0 HZ2 LYS A 8 11.647 7.871 1.361 1.00 4.05 H new ATOM 0 HZ3 LYS A 8 10.227 8.681 1.820 1.00 4.05 H new ATOM 129 N ALA A 9 13.049 5.298 -2.867 1.00 10.14 N ATOM 130 CA ALA A 9 14.220 4.667 -2.270 1.00 15.02 C ATOM 131 C ALA A 9 15.347 4.527 -3.287 1.00 53.44 C ATOM 132 O ALA A 9 16.511 4.362 -2.922 1.00 14.24 O ATOM 133 CB ALA A 9 13.851 3.306 -1.697 1.00 42.32 C ATOM 0 H ALA A 9 12.241 4.683 -2.962 1.00 10.14 H new ATOM 0 HA ALA A 9 14.574 5.306 -1.461 1.00 15.02 H new ATOM 0 HB1 ALA A 9 14.734 2.846 -1.254 1.00 42.32 H new ATOM 0 HB2 ALA A 9 13.084 3.429 -0.932 1.00 42.32 H new ATOM 0 HB3 ALA A 9 13.470 2.667 -2.494 1.00 42.32 H new ATOM 139 N LYS A 10 14.994 4.594 -4.567 1.00 21.03 N ATOM 140 CA LYS A 10 15.976 4.476 -5.638 1.00 75.45 C ATOM 141 C LYS A 10 16.739 5.783 -5.824 1.00 51.11 C ATOM 142 O LYS A 10 17.911 5.782 -6.201 1.00 20.23 O ATOM 143 CB LYS A 10 15.287 4.085 -6.948 1.00 34.31 C ATOM 144 CG LYS A 10 14.569 5.239 -7.626 1.00 31.02 C ATOM 145 CD LYS A 10 15.464 5.935 -8.637 1.00 71.05 C ATOM 146 CE LYS A 10 14.688 6.344 -9.880 1.00 15.43 C ATOM 147 NZ LYS A 10 14.693 7.821 -10.076 1.00 65.51 N ATOM 0 H LYS A 10 14.035 4.729 -4.887 1.00 21.03 H new ATOM 0 HA LYS A 10 16.687 3.697 -5.361 1.00 75.45 H new ATOM 0 HB2 LYS A 10 16.031 3.679 -7.633 1.00 34.31 H new ATOM 0 HB3 LYS A 10 14.570 3.289 -6.748 1.00 34.31 H new ATOM 0 HG2 LYS A 10 13.674 4.869 -8.125 1.00 31.02 H new ATOM 0 HG3 LYS A 10 14.241 5.957 -6.874 1.00 31.02 H new ATOM 0 HD2 LYS A 10 15.913 6.817 -8.180 1.00 71.05 H new ATOM 0 HD3 LYS A 10 16.281 5.271 -8.919 1.00 71.05 H new ATOM 0 HE2 LYS A 10 15.122 5.860 -10.755 1.00 15.43 H new ATOM 0 HE3 LYS A 10 13.660 5.992 -9.798 1.00 15.43 H new ATOM 0 HZ1 LYS A 10 14.154 8.059 -10.933 1.00 65.51 H new ATOM 0 HZ2 LYS A 10 14.256 8.282 -9.253 1.00 65.51 H new ATOM 0 HZ3 LYS A 10 15.673 8.154 -10.179 1.00 65.51 H new ATOM 161 N LYS A 11 16.068 6.898 -5.556 1.00 75.00 N ATOM 162 CA LYS A 11 16.683 8.213 -5.690 1.00 54.15 C ATOM 163 C LYS A 11 17.347 8.639 -4.385 1.00 52.11 C ATOM 164 O LYS A 11 18.294 9.424 -4.387 1.00 13.54 O ATOM 165 CB LYS A 11 15.635 9.249 -6.104 1.00 12.13 C ATOM 166 CG LYS A 11 14.398 9.248 -5.223 1.00 34.34 C ATOM 167 CD LYS A 11 13.554 10.492 -5.444 1.00 72.22 C ATOM 168 CE LYS A 11 12.618 10.746 -4.273 1.00 13.33 C ATOM 169 NZ LYS A 11 12.666 12.165 -3.822 1.00 60.21 N ATOM 0 H LYS A 11 15.097 6.917 -5.244 1.00 75.00 H new ATOM 0 HA LYS A 11 17.449 8.151 -6.463 1.00 54.15 H new ATOM 0 HB2 LYS A 11 16.087 10.241 -6.080 1.00 12.13 H new ATOM 0 HB3 LYS A 11 15.337 9.060 -7.135 1.00 12.13 H new ATOM 0 HG2 LYS A 11 13.801 8.360 -5.433 1.00 34.34 H new ATOM 0 HG3 LYS A 11 14.696 9.191 -4.176 1.00 34.34 H new ATOM 0 HD2 LYS A 11 14.205 11.355 -5.584 1.00 72.22 H new ATOM 0 HD3 LYS A 11 12.972 10.380 -6.359 1.00 72.22 H new ATOM 0 HE2 LYS A 11 11.598 10.491 -4.561 1.00 13.33 H new ATOM 0 HE3 LYS A 11 12.888 10.092 -3.444 1.00 13.33 H new ATOM 0 HZ1 LYS A 11 12.014 12.297 -3.022 1.00 60.21 H new ATOM 0 HZ2 LYS A 11 13.634 12.402 -3.523 1.00 60.21 H new ATOM 0 HZ3 LYS A 11 12.384 12.788 -4.605 1.00 60.21 H new ATOM 183 N GLY A 12 16.844 8.114 -3.272 1.00 2.15 N ATOM 184 CA GLY A 12 17.402 8.451 -1.975 1.00 4.10 C ATOM 185 C GLY A 12 18.421 7.434 -1.500 1.00 73.30 C ATOM 186 O GLY A 12 18.839 7.459 -0.342 1.00 62.32 O ATOM 0 H GLY A 12 16.060 7.462 -3.245 1.00 2.15 H new ATOM 0 HA2 GLY A 12 17.872 9.433 -2.029 1.00 4.10 H new ATOM 0 HA3 GLY A 12 16.597 8.523 -1.244 1.00 4.10 H new ATOM 190 N ILE A 13 18.819 6.536 -2.395 1.00 22.23 N ATOM 191 CA ILE A 13 19.794 5.505 -2.060 1.00 2.30 C ATOM 192 C ILE A 13 21.054 6.116 -1.456 1.00 42.01 C ATOM 193 O ILE A 13 21.603 5.599 -0.484 1.00 31.10 O ATOM 194 CB ILE A 13 20.182 4.674 -3.297 1.00 42.22 C ATOM 195 CG1 ILE A 13 21.277 3.667 -2.939 1.00 43.33 C ATOM 196 CG2 ILE A 13 20.642 5.586 -4.425 1.00 14.20 C ATOM 197 CD1 ILE A 13 22.672 4.148 -3.273 1.00 23.21 C ATOM 0 H ILE A 13 18.482 6.501 -3.357 1.00 22.23 H new ATOM 0 HA ILE A 13 19.323 4.851 -1.327 1.00 2.30 H new ATOM 0 HB ILE A 13 19.305 4.123 -3.636 1.00 42.22 H new ATOM 0 HG12 ILE A 13 21.223 3.447 -1.873 1.00 43.33 H new ATOM 0 HG13 ILE A 13 21.087 2.733 -3.467 1.00 43.33 H new ATOM 0 HG21 ILE A 13 20.913 4.984 -5.292 1.00 14.20 H new ATOM 0 HG22 ILE A 13 19.835 6.267 -4.694 1.00 14.20 H new ATOM 0 HG23 ILE A 13 21.508 6.161 -4.098 1.00 14.20 H new ATOM 0 HD11 ILE A 13 23.397 3.384 -2.992 1.00 23.21 H new ATOM 0 HD12 ILE A 13 22.744 4.341 -4.343 1.00 23.21 H new ATOM 0 HD13 ILE A 13 22.881 5.066 -2.724 1.00 23.21 H new ATOM 209 N GLY A 14 21.507 7.222 -2.039 1.00 3.01 N ATOM 210 CA GLY A 14 22.699 7.887 -1.544 1.00 34.31 C ATOM 211 C GLY A 14 22.600 8.233 -0.072 1.00 14.44 C ATOM 212 O GLY A 14 23.614 8.437 0.595 1.00 61.04 O ATOM 0 H GLY A 14 21.070 7.669 -2.845 1.00 3.01 H new ATOM 0 HA2 GLY A 14 23.564 7.244 -1.706 1.00 34.31 H new ATOM 0 HA3 GLY A 14 22.868 8.798 -2.118 1.00 34.31 H new ATOM 216 N ALA A 15 21.374 8.302 0.437 1.00 11.54 N ATOM 217 CA ALA A 15 21.146 8.627 1.840 1.00 23.21 C ATOM 218 C ALA A 15 21.351 7.403 2.727 1.00 42.23 C ATOM 219 O ALA A 15 21.599 7.528 3.926 1.00 24.51 O ATOM 220 CB ALA A 15 19.746 9.191 2.031 1.00 22.20 C ATOM 0 H ALA A 15 20.523 8.137 -0.101 1.00 11.54 H new ATOM 0 HA ALA A 15 21.873 9.383 2.135 1.00 23.21 H new ATOM 0 HB1 ALA A 15 19.590 9.429 3.083 1.00 22.20 H new ATOM 0 HB2 ALA A 15 19.634 10.096 1.434 1.00 22.20 H new ATOM 0 HB3 ALA A 15 19.010 8.453 1.713 1.00 22.20 H new ATOM 226 N VAL A 16 21.245 6.221 2.129 1.00 21.51 N ATOM 227 CA VAL A 16 21.419 4.974 2.865 1.00 61.23 C ATOM 228 C VAL A 16 22.860 4.810 3.335 1.00 30.11 C ATOM 229 O VAL A 16 23.137 4.061 4.273 1.00 2.11 O ATOM 230 CB VAL A 16 21.029 3.756 2.006 1.00 44.22 C ATOM 231 CG1 VAL A 16 21.093 2.479 2.830 1.00 41.14 C ATOM 232 CG2 VAL A 16 19.643 3.947 1.409 1.00 1.24 C ATOM 0 H VAL A 16 21.040 6.100 1.137 1.00 21.51 H new ATOM 0 HA VAL A 16 20.760 5.024 3.732 1.00 61.23 H new ATOM 0 HB VAL A 16 21.743 3.667 1.187 1.00 44.22 H new ATOM 0 HG11 VAL A 16 20.814 1.629 2.207 1.00 41.14 H new ATOM 0 HG12 VAL A 16 22.107 2.338 3.204 1.00 41.14 H new ATOM 0 HG13 VAL A 16 20.403 2.554 3.671 1.00 41.14 H new ATOM 0 HG21 VAL A 16 19.384 3.077 0.805 1.00 1.24 H new ATOM 0 HG22 VAL A 16 18.914 4.062 2.211 1.00 1.24 H new ATOM 0 HG23 VAL A 16 19.637 4.839 0.782 1.00 1.24 H new ATOM 242 N LEU A 17 23.775 5.515 2.679 1.00 75.04 N ATOM 243 CA LEU A 17 25.189 5.449 3.030 1.00 70.34 C ATOM 244 C LEU A 17 25.642 6.736 3.710 1.00 0.51 C ATOM 245 O LEU A 17 26.665 6.763 4.395 1.00 51.22 O ATOM 246 CB LEU A 17 26.034 5.195 1.780 1.00 75.52 C ATOM 247 CG LEU A 17 27.078 4.083 1.890 1.00 10.21 C ATOM 248 CD1 LEU A 17 27.540 3.646 0.509 1.00 74.52 C ATOM 249 CD2 LEU A 17 28.261 4.545 2.729 1.00 61.35 C ATOM 0 H LEU A 17 23.563 6.139 1.901 1.00 75.04 H new ATOM 0 HA LEU A 17 25.326 4.623 3.728 1.00 70.34 H new ATOM 0 HB2 LEU A 17 25.363 4.956 0.955 1.00 75.52 H new ATOM 0 HB3 LEU A 17 26.545 6.121 1.517 1.00 75.52 H new ATOM 0 HG LEU A 17 26.619 3.227 2.384 1.00 10.21 H new ATOM 0 HD11 LEU A 17 28.283 2.854 0.607 1.00 74.52 H new ATOM 0 HD12 LEU A 17 26.687 3.275 -0.059 1.00 74.52 H new ATOM 0 HD13 LEU A 17 27.982 4.495 -0.012 1.00 74.52 H new ATOM 0 HD21 LEU A 17 28.995 3.742 2.797 1.00 61.35 H new ATOM 0 HD22 LEU A 17 28.720 5.417 2.262 1.00 61.35 H new ATOM 0 HD23 LEU A 17 27.917 4.808 3.729 1.00 61.35 H new ATOM 261 N LYS A 18 24.873 7.803 3.519 1.00 73.20 N ATOM 262 CA LYS A 18 25.192 9.094 4.117 1.00 54.05 C ATOM 263 C LYS A 18 24.967 9.066 5.625 1.00 60.20 C ATOM 264 O LYS A 18 25.723 9.669 6.387 1.00 62.23 O ATOM 265 CB LYS A 18 24.339 10.196 3.484 1.00 42.42 C ATOM 266 CG LYS A 18 24.356 11.500 4.263 1.00 53.45 C ATOM 267 CD LYS A 18 23.970 12.679 3.385 1.00 75.03 C ATOM 268 CE LYS A 18 22.565 12.519 2.823 1.00 0.22 C ATOM 269 NZ LYS A 18 21.663 13.619 3.265 1.00 72.52 N ATOM 0 H LYS A 18 24.024 7.799 2.954 1.00 73.20 H new ATOM 0 HA LYS A 18 26.245 9.304 3.929 1.00 54.05 H new ATOM 0 HB2 LYS A 18 24.695 10.383 2.471 1.00 42.42 H new ATOM 0 HB3 LYS A 18 23.310 9.845 3.401 1.00 42.42 H new ATOM 0 HG2 LYS A 18 23.667 11.431 5.105 1.00 53.45 H new ATOM 0 HG3 LYS A 18 25.351 11.664 4.678 1.00 53.45 H new ATOM 0 HD2 LYS A 18 24.028 13.600 3.965 1.00 75.03 H new ATOM 0 HD3 LYS A 18 24.682 12.772 2.565 1.00 75.03 H new ATOM 0 HE2 LYS A 18 22.609 12.501 1.734 1.00 0.22 H new ATOM 0 HE3 LYS A 18 22.153 11.561 3.141 1.00 0.22 H new ATOM 0 HZ1 LYS A 18 20.715 13.474 2.861 1.00 72.52 H new ATOM 0 HZ2 LYS A 18 21.601 13.621 4.303 1.00 72.52 H new ATOM 0 HZ3 LYS A 18 22.042 14.531 2.939 1.00 72.52 H new ATOM 283 N VAL A 19 23.924 8.361 6.050 1.00 33.54 N ATOM 284 CA VAL A 19 23.601 8.252 7.468 1.00 24.41 C ATOM 285 C VAL A 19 24.227 7.003 8.079 1.00 32.25 C ATOM 286 O VAL A 19 24.577 6.985 9.260 1.00 30.13 O ATOM 287 CB VAL A 19 22.079 8.214 7.696 1.00 14.03 C ATOM 288 CG1 VAL A 19 21.469 9.587 7.459 1.00 11.33 C ATOM 289 CG2 VAL A 19 21.431 7.172 6.797 1.00 21.20 C ATOM 0 H VAL A 19 23.288 7.856 5.433 1.00 33.54 H new ATOM 0 HA VAL A 19 24.011 9.137 7.955 1.00 24.41 H new ATOM 0 HB VAL A 19 21.892 7.933 8.732 1.00 14.03 H new ATOM 0 HG11 VAL A 19 20.393 9.541 7.625 1.00 11.33 H new ATOM 0 HG12 VAL A 19 21.912 10.306 8.149 1.00 11.33 H new ATOM 0 HG13 VAL A 19 21.665 9.900 6.433 1.00 11.33 H new ATOM 0 HG21 VAL A 19 20.355 7.159 6.972 1.00 21.20 H new ATOM 0 HG22 VAL A 19 21.626 7.420 5.754 1.00 21.20 H new ATOM 0 HG23 VAL A 19 21.847 6.189 7.021 1.00 21.20 H new ATOM 299 N LEU A 20 24.365 5.960 7.269 1.00 70.33 N ATOM 300 CA LEU A 20 24.949 4.705 7.729 1.00 24.11 C ATOM 301 C LEU A 20 26.317 4.941 8.362 1.00 12.14 C ATOM 302 O LEU A 20 26.786 4.140 9.172 1.00 72.35 O ATOM 303 CB LEU A 20 25.077 3.721 6.565 1.00 42.34 C ATOM 304 CG LEU A 20 24.084 2.559 6.556 1.00 71.21 C ATOM 305 CD1 LEU A 20 24.331 1.655 5.358 1.00 31.42 C ATOM 306 CD2 LEU A 20 24.178 1.767 7.852 1.00 11.43 C ATOM 0 H LEU A 20 24.080 5.958 6.290 1.00 70.33 H new ATOM 0 HA LEU A 20 24.287 4.281 8.484 1.00 24.11 H new ATOM 0 HB2 LEU A 20 24.965 4.275 5.633 1.00 42.34 H new ATOM 0 HB3 LEU A 20 26.086 3.310 6.572 1.00 42.34 H new ATOM 0 HG LEU A 20 23.077 2.968 6.475 1.00 71.21 H new ATOM 0 HD11 LEU A 20 23.615 0.833 5.368 1.00 31.42 H new ATOM 0 HD12 LEU A 20 24.212 2.229 4.439 1.00 31.42 H new ATOM 0 HD13 LEU A 20 25.343 1.254 5.407 1.00 31.42 H new ATOM 0 HD21 LEU A 20 23.464 0.944 7.828 1.00 11.43 H new ATOM 0 HD22 LEU A 20 25.187 1.369 7.963 1.00 11.43 H new ATOM 0 HD23 LEU A 20 23.951 2.420 8.695 1.00 11.43 H new ATOM 318 N THR A 21 26.952 6.048 7.991 1.00 43.13 N ATOM 319 CA THR A 21 28.265 6.391 8.523 1.00 61.03 C ATOM 320 C THR A 21 28.168 6.849 9.973 1.00 21.35 C ATOM 321 O THR A 21 29.100 6.666 10.757 1.00 22.34 O ATOM 322 CB THR A 21 28.936 7.500 7.690 1.00 25.33 C ATOM 323 OG1 THR A 21 28.598 7.347 6.307 1.00 23.13 O ATOM 324 CG2 THR A 21 30.448 7.460 7.855 1.00 22.13 C ATOM 0 H THR A 21 26.578 6.723 7.324 1.00 43.13 H new ATOM 0 HA THR A 21 28.873 5.488 8.470 1.00 61.03 H new ATOM 0 HB THR A 21 28.572 8.463 8.048 1.00 25.33 H new ATOM 0 HG1 THR A 21 29.027 8.057 5.785 1.00 23.13 H new ATOM 0 HG21 THR A 21 30.900 8.252 7.258 1.00 22.13 H new ATOM 0 HG22 THR A 21 30.703 7.606 8.905 1.00 22.13 H new ATOM 0 HG23 THR A 21 30.825 6.493 7.521 1.00 22.13 H new ATOM 332 N THR A 22 27.033 7.445 10.327 1.00 65.24 N ATOM 333 CA THR A 22 26.815 7.929 11.684 1.00 52.23 C ATOM 334 C THR A 22 26.983 6.807 12.702 1.00 52.23 C ATOM 335 O THR A 22 27.286 7.054 13.868 1.00 3.30 O ATOM 336 CB THR A 22 25.411 8.544 11.841 1.00 4.23 C ATOM 337 OG1 THR A 22 25.208 9.560 10.853 1.00 52.20 O ATOM 338 CG2 THR A 22 25.234 9.138 13.231 1.00 52.25 C ATOM 0 H THR A 22 26.251 7.604 9.692 1.00 65.24 H new ATOM 0 HA THR A 22 27.564 8.699 11.870 1.00 52.23 H new ATOM 0 HB THR A 22 24.674 7.753 11.704 1.00 4.23 H new ATOM 0 HG1 THR A 22 24.943 9.144 10.006 1.00 52.20 H new ATOM 0 HG21 THR A 22 24.236 9.566 13.319 1.00 52.25 H new ATOM 0 HG22 THR A 22 25.361 8.356 13.980 1.00 52.25 H new ATOM 0 HG23 THR A 22 25.979 9.918 13.391 1.00 52.25 H new ATOM 346 N GLY A 23 26.784 5.572 12.252 1.00 32.44 N ATOM 347 CA GLY A 23 26.919 4.430 13.138 1.00 75.44 C ATOM 348 C GLY A 23 27.989 3.461 12.675 1.00 34.33 C ATOM 349 O GLY A 23 28.384 2.561 13.417 1.00 23.43 O ATOM 0 H GLY A 23 26.532 5.342 11.291 1.00 32.44 H new ATOM 0 HA2 GLY A 23 27.159 4.779 14.142 1.00 75.44 H new ATOM 0 HA3 GLY A 23 25.964 3.909 13.202 1.00 75.44 H new ATOM 353 N LEU A 24 28.458 3.643 11.446 1.00 72.41 N ATOM 354 CA LEU A 24 29.488 2.776 10.884 1.00 22.02 C ATOM 355 C LEU A 24 30.879 3.352 11.132 1.00 33.45 C ATOM 356 O LEU A 24 31.158 4.499 10.784 1.00 30.35 O ATOM 357 CB LEU A 24 29.262 2.589 9.383 1.00 31.50 C ATOM 358 CG LEU A 24 30.195 1.601 8.682 1.00 45.33 C ATOM 359 CD1 LEU A 24 29.489 0.940 7.508 1.00 1.04 C ATOM 360 CD2 LEU A 24 31.463 2.304 8.216 1.00 34.15 C ATOM 0 H LEU A 24 28.142 4.383 10.819 1.00 72.41 H new ATOM 0 HA LEU A 24 29.422 1.807 11.379 1.00 22.02 H new ATOM 0 HB2 LEU A 24 28.234 2.260 9.229 1.00 31.50 H new ATOM 0 HB3 LEU A 24 29.362 3.560 8.897 1.00 31.50 H new ATOM 0 HG LEU A 24 30.473 0.825 9.396 1.00 45.33 H new ATOM 0 HD11 LEU A 24 30.169 0.240 7.022 1.00 1.04 H new ATOM 0 HD12 LEU A 24 28.611 0.403 7.867 1.00 1.04 H new ATOM 0 HD13 LEU A 24 29.180 1.703 6.793 1.00 1.04 H new ATOM 0 HD21 LEU A 24 32.116 1.586 7.719 1.00 34.15 H new ATOM 0 HD22 LEU A 24 31.202 3.100 7.519 1.00 34.15 H new ATOM 0 HD23 LEU A 24 31.980 2.730 9.076 1.00 34.15 H new TER 372 LEU A 24