USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 249 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 Set 1.1: A 28 SER OG : rot 61:sc= 0.949 USER MOD Set 1.2: A 32 GLN : amide:sc= 0.818 K(o=1.8,f=-4.8!) USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.108 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0.83 (180deg=0.83) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 152:sc= -0.171! (180deg=-1.52!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 107:sc= 1.07 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -46:sc= 1.04 USER MOD Single : A 29 SER OG : rot -42:sc= 0.503 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.649 15.206 -4.378 1.00 0.81 N ATOM 2 CA GLY A 1 1.184 15.798 -3.109 1.00 0.70 C ATOM 3 C GLY A 1 0.363 17.036 -2.729 1.00 0.68 C ATOM 4 O GLY A 1 -0.634 17.333 -3.355 1.00 0.71 O ATOM 0 H1 GLY A 1 0.338 14.229 -4.201 1.00 0.81 H new ATOM 0 H2 GLY A 1 -0.158 15.771 -4.711 1.00 0.81 H new ATOM 0 H3 GLY A 1 1.395 15.206 -5.103 1.00 0.81 H new ATOM 0 HA2 GLY A 1 1.141 15.061 -2.307 1.00 0.70 H new ATOM 0 HA3 GLY A 1 2.232 16.070 -3.237 1.00 0.70 H new ATOM 10 N PHE A 2 0.778 17.766 -1.719 1.00 0.65 N ATOM 11 CA PHE A 2 0.036 18.984 -1.313 1.00 0.69 C ATOM 12 C PHE A 2 0.990 19.892 -0.556 1.00 0.74 C ATOM 13 O PHE A 2 1.219 21.019 -0.947 1.00 0.85 O ATOM 14 CB PHE A 2 -1.099 18.519 -0.387 1.00 0.58 C ATOM 15 CG PHE A 2 -2.058 19.664 -0.114 1.00 0.67 C ATOM 16 CD1 PHE A 2 -1.828 20.943 -0.649 1.00 0.81 C ATOM 17 CD2 PHE A 2 -3.181 19.438 0.686 1.00 0.65 C ATOM 18 CE1 PHE A 2 -2.723 21.986 -0.384 1.00 0.91 C ATOM 19 CE2 PHE A 2 -4.075 20.481 0.953 1.00 0.77 C ATOM 20 CZ PHE A 2 -3.848 21.755 0.417 1.00 0.89 C ATOM 0 H PHE A 2 1.606 17.561 -1.160 1.00 0.65 H new ATOM 0 HA PHE A 2 -0.367 19.528 -2.168 1.00 0.69 H new ATOM 0 HB2 PHE A 2 -1.635 17.688 -0.846 1.00 0.58 H new ATOM 0 HB3 PHE A 2 -0.684 18.151 0.552 1.00 0.58 H new ATOM 0 HD1 PHE A 2 -0.959 21.121 -1.266 1.00 0.81 H new ATOM 0 HD2 PHE A 2 -3.359 18.456 1.099 1.00 0.65 H new ATOM 0 HE1 PHE A 2 -2.546 22.968 -0.797 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -4.941 20.303 1.573 1.00 0.77 H new ATOM 0 HZ PHE A 2 -4.540 22.558 0.621 1.00 0.89 H new ATOM 30 N PHE A 3 1.536 19.425 0.543 1.00 0.66 N ATOM 31 CA PHE A 3 2.439 20.298 1.307 1.00 0.73 C ATOM 32 C PHE A 3 3.573 19.534 2.002 1.00 0.68 C ATOM 33 O PHE A 3 4.684 20.021 2.081 1.00 0.75 O ATOM 34 CB PHE A 3 1.518 20.940 2.325 1.00 0.75 C ATOM 35 CG PHE A 3 0.767 19.897 3.098 1.00 0.63 C ATOM 36 CD1 PHE A 3 -0.413 19.383 2.574 1.00 0.58 C ATOM 37 CD2 PHE A 3 1.251 19.443 4.323 1.00 0.60 C ATOM 38 CE1 PHE A 3 -1.119 18.410 3.265 1.00 0.49 C ATOM 39 CE2 PHE A 3 0.548 18.466 5.021 1.00 0.51 C ATOM 40 CZ PHE A 3 -0.643 17.946 4.487 1.00 0.46 C ATOM 0 H PHE A 3 1.390 18.491 0.927 1.00 0.66 H new ATOM 0 HA PHE A 3 2.953 21.010 0.662 1.00 0.73 H new ATOM 0 HB2 PHE A 3 2.100 21.558 3.009 1.00 0.75 H new ATOM 0 HB3 PHE A 3 0.814 21.601 1.819 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.782 19.743 1.625 1.00 0.58 H new ATOM 0 HD2 PHE A 3 2.167 19.847 4.729 1.00 0.60 H new ATOM 0 HE1 PHE A 3 -2.036 18.013 2.855 1.00 0.49 H new ATOM 0 HE2 PHE A 3 0.917 18.108 5.971 1.00 0.51 H new ATOM 0 HZ PHE A 3 -1.189 17.186 5.025 1.00 0.46 H new ATOM 50 N ALA A 4 3.308 18.368 2.547 1.00 0.58 N ATOM 51 CA ALA A 4 4.389 17.638 3.278 1.00 0.54 C ATOM 52 C ALA A 4 3.958 16.226 3.687 1.00 0.42 C ATOM 53 O ALA A 4 4.683 15.255 3.516 1.00 0.43 O ATOM 54 CB ALA A 4 4.582 18.486 4.529 1.00 0.59 C ATOM 0 H ALA A 4 2.403 17.898 2.517 1.00 0.58 H new ATOM 0 HA ALA A 4 5.283 17.513 2.667 1.00 0.54 H new ATOM 0 HB1 ALA A 4 5.360 18.044 5.151 1.00 0.59 H new ATOM 0 HB2 ALA A 4 4.876 19.496 4.242 1.00 0.59 H new ATOM 0 HB3 ALA A 4 3.648 18.525 5.089 1.00 0.59 H new ATOM 60 N LEU A 5 2.796 16.104 4.253 1.00 0.36 N ATOM 61 CA LEU A 5 2.323 14.777 4.699 1.00 0.28 C ATOM 62 C LEU A 5 1.064 14.372 3.944 1.00 0.22 C ATOM 63 O LEU A 5 0.585 13.276 4.127 1.00 0.21 O ATOM 64 CB LEU A 5 2.046 14.934 6.195 1.00 0.33 C ATOM 65 CG LEU A 5 0.706 15.633 6.394 1.00 0.37 C ATOM 66 CD1 LEU A 5 -0.397 14.584 6.508 1.00 0.37 C ATOM 67 CD2 LEU A 5 0.752 16.453 7.677 1.00 0.47 C ATOM 0 H LEU A 5 2.150 16.874 4.426 1.00 0.36 H new ATOM 0 HA LEU A 5 3.056 13.994 4.507 1.00 0.28 H new ATOM 0 HB2 LEU A 5 2.034 13.957 6.678 1.00 0.33 H new ATOM 0 HB3 LEU A 5 2.843 15.511 6.664 1.00 0.33 H new ATOM 0 HG LEU A 5 0.505 16.288 5.546 1.00 0.37 H new ATOM 0 HD11 LEU A 5 -1.357 15.080 6.650 1.00 0.37 H new ATOM 0 HD12 LEU A 5 -0.428 13.988 5.596 1.00 0.37 H new ATOM 0 HD13 LEU A 5 -0.194 13.934 7.359 1.00 0.37 H new ATOM 0 HD21 LEU A 5 -0.205 16.955 7.823 1.00 0.47 H new ATOM 0 HD22 LEU A 5 0.949 15.794 8.523 1.00 0.47 H new ATOM 0 HD23 LEU A 5 1.545 17.198 7.605 1.00 0.47 H new ATOM 79 N ILE A 6 0.518 15.227 3.099 1.00 0.24 N ATOM 80 CA ILE A 6 -0.716 14.819 2.346 1.00 0.22 C ATOM 81 C ILE A 6 -0.645 13.334 1.884 1.00 0.23 C ATOM 82 O ILE A 6 -1.631 12.633 2.007 1.00 0.24 O ATOM 83 CB ILE A 6 -0.842 15.787 1.157 1.00 0.31 C ATOM 84 CG1 ILE A 6 -1.844 15.228 0.128 1.00 0.34 C ATOM 85 CG2 ILE A 6 0.518 16.034 0.501 1.00 0.39 C ATOM 86 CD1 ILE A 6 -1.170 14.208 -0.803 1.00 0.39 C ATOM 0 H ILE A 6 0.865 16.166 2.903 1.00 0.24 H new ATOM 0 HA ILE A 6 -1.598 14.879 2.984 1.00 0.22 H new ATOM 0 HB ILE A 6 -1.211 16.743 1.529 1.00 0.31 H new ATOM 0 HG12 ILE A 6 -2.678 14.756 0.647 1.00 0.34 H new ATOM 0 HG13 ILE A 6 -2.258 16.046 -0.462 1.00 0.34 H new ATOM 0 HG21 ILE A 6 0.399 16.722 -0.336 1.00 0.39 H new ATOM 0 HG22 ILE A 6 1.201 16.467 1.232 1.00 0.39 H new ATOM 0 HG23 ILE A 6 0.924 15.089 0.139 1.00 0.39 H new ATOM 0 HD11 ILE A 6 -1.900 13.830 -1.518 1.00 0.39 H new ATOM 0 HD12 ILE A 6 -0.352 14.690 -1.339 1.00 0.39 H new ATOM 0 HD13 ILE A 6 -0.779 13.380 -0.213 1.00 0.39 H new ATOM 98 N PRO A 7 0.508 12.871 1.391 1.00 0.29 N ATOM 99 CA PRO A 7 0.610 11.444 0.965 1.00 0.37 C ATOM 100 C PRO A 7 0.566 10.494 2.178 1.00 0.35 C ATOM 101 O PRO A 7 0.343 9.308 2.027 1.00 0.43 O ATOM 102 CB PRO A 7 1.966 11.365 0.266 1.00 0.46 C ATOM 103 CG PRO A 7 2.761 12.482 0.853 1.00 0.42 C ATOM 104 CD PRO A 7 1.787 13.581 1.174 1.00 0.35 C ATOM 0 HA PRO A 7 -0.217 11.143 0.322 1.00 0.37 H new ATOM 0 HB2 PRO A 7 2.446 10.402 0.441 1.00 0.46 H new ATOM 0 HB3 PRO A 7 1.862 11.477 -0.813 1.00 0.46 H new ATOM 0 HG2 PRO A 7 3.285 12.154 1.751 1.00 0.42 H new ATOM 0 HG3 PRO A 7 3.519 12.829 0.151 1.00 0.42 H new ATOM 0 HD2 PRO A 7 2.091 14.137 2.061 1.00 0.35 H new ATOM 0 HD3 PRO A 7 1.712 14.299 0.357 1.00 0.35 H new ATOM 112 N LYS A 8 0.756 10.996 3.381 1.00 0.29 N ATOM 113 CA LYS A 8 0.698 10.101 4.577 1.00 0.32 C ATOM 114 C LYS A 8 -0.671 10.223 5.243 1.00 0.30 C ATOM 115 O LYS A 8 -1.191 9.267 5.783 1.00 0.35 O ATOM 116 CB LYS A 8 1.800 10.588 5.512 1.00 0.31 C ATOM 117 CG LYS A 8 3.170 10.234 4.918 1.00 0.37 C ATOM 118 CD LYS A 8 3.833 11.497 4.357 1.00 0.36 C ATOM 119 CE LYS A 8 4.293 12.388 5.513 1.00 0.36 C ATOM 120 NZ LYS A 8 5.384 13.244 4.943 1.00 0.42 N ATOM 0 H LYS A 8 0.947 11.978 3.580 1.00 0.29 H new ATOM 0 HA LYS A 8 0.840 9.052 4.315 1.00 0.32 H new ATOM 0 HB2 LYS A 8 1.721 11.666 5.654 1.00 0.31 H new ATOM 0 HB3 LYS A 8 1.688 10.128 6.494 1.00 0.31 H new ATOM 0 HG2 LYS A 8 3.805 9.788 5.684 1.00 0.37 H new ATOM 0 HG3 LYS A 8 3.054 9.492 4.128 1.00 0.37 H new ATOM 0 HD2 LYS A 8 4.684 11.227 3.731 1.00 0.36 H new ATOM 0 HD3 LYS A 8 3.131 12.039 3.723 1.00 0.36 H new ATOM 0 HE2 LYS A 8 3.472 12.997 5.891 1.00 0.36 H new ATOM 0 HE3 LYS A 8 4.658 11.791 6.349 1.00 0.36 H new ATOM 0 HZ1 LYS A 8 5.747 13.881 5.681 1.00 0.42 H new ATOM 0 HZ2 LYS A 8 6.156 12.638 4.598 1.00 0.42 H new ATOM 0 HZ3 LYS A 8 5.007 13.807 4.154 1.00 0.42 H new ATOM 134 N ILE A 9 -1.281 11.383 5.179 1.00 0.26 N ATOM 135 CA ILE A 9 -2.640 11.541 5.777 1.00 0.28 C ATOM 136 C ILE A 9 -3.588 10.599 5.052 1.00 0.28 C ATOM 137 O ILE A 9 -4.506 10.054 5.633 1.00 0.31 O ATOM 138 CB ILE A 9 -3.031 13.013 5.569 1.00 0.28 C ATOM 139 CG1 ILE A 9 -3.799 13.518 6.796 1.00 0.36 C ATOM 140 CG2 ILE A 9 -3.907 13.179 4.320 1.00 0.29 C ATOM 141 CD1 ILE A 9 -4.906 12.526 7.159 1.00 0.44 C ATOM 0 H ILE A 9 -0.898 12.221 4.741 1.00 0.26 H new ATOM 0 HA ILE A 9 -2.674 11.297 6.839 1.00 0.28 H new ATOM 0 HB ILE A 9 -2.119 13.594 5.433 1.00 0.28 H new ATOM 0 HG12 ILE A 9 -3.118 13.641 7.638 1.00 0.36 H new ATOM 0 HG13 ILE A 9 -4.230 14.498 6.589 1.00 0.36 H new ATOM 0 HG21 ILE A 9 -4.169 14.230 4.197 1.00 0.29 H new ATOM 0 HG22 ILE A 9 -3.358 12.836 3.443 1.00 0.29 H new ATOM 0 HG23 ILE A 9 -4.817 12.589 4.432 1.00 0.29 H new ATOM 0 HD11 ILE A 9 -5.449 12.890 8.032 1.00 0.44 H new ATOM 0 HD12 ILE A 9 -5.594 12.426 6.320 1.00 0.44 H new ATOM 0 HD13 ILE A 9 -4.465 11.555 7.385 1.00 0.44 H new ATOM 153 N ILE A 10 -3.337 10.358 3.790 1.00 0.28 N ATOM 154 CA ILE A 10 -4.199 9.406 3.067 1.00 0.30 C ATOM 155 C ILE A 10 -3.697 7.979 3.322 1.00 0.29 C ATOM 156 O ILE A 10 -4.047 7.063 2.619 1.00 0.31 O ATOM 157 CB ILE A 10 -4.131 9.772 1.575 1.00 0.32 C ATOM 158 CG1 ILE A 10 -2.680 9.698 1.067 1.00 0.34 C ATOM 159 CG2 ILE A 10 -4.673 11.192 1.377 1.00 0.36 C ATOM 160 CD1 ILE A 10 -2.583 10.340 -0.322 1.00 0.38 C ATOM 0 H ILE A 10 -2.583 10.777 3.246 1.00 0.28 H new ATOM 0 HA ILE A 10 -5.234 9.456 3.406 1.00 0.30 H new ATOM 0 HB ILE A 10 -4.735 9.063 1.009 1.00 0.32 H new ATOM 0 HG12 ILE A 10 -2.015 10.211 1.762 1.00 0.34 H new ATOM 0 HG13 ILE A 10 -2.354 8.659 1.021 1.00 0.34 H new ATOM 0 HG21 ILE A 10 -4.626 11.455 0.320 1.00 0.36 H new ATOM 0 HG22 ILE A 10 -5.708 11.237 1.717 1.00 0.36 H new ATOM 0 HG23 ILE A 10 -4.071 11.895 1.953 1.00 0.36 H new ATOM 0 HD11 ILE A 10 -1.554 10.285 -0.677 1.00 0.38 H new ATOM 0 HD12 ILE A 10 -3.235 9.808 -1.015 1.00 0.38 H new ATOM 0 HD13 ILE A 10 -2.891 11.384 -0.263 1.00 0.38 H new ATOM 172 N SER A 11 -2.899 7.773 4.350 1.00 0.28 N ATOM 173 CA SER A 11 -2.413 6.388 4.644 1.00 0.29 C ATOM 174 C SER A 11 -3.619 5.441 4.698 1.00 0.31 C ATOM 175 O SER A 11 -3.594 4.342 4.172 1.00 0.35 O ATOM 176 CB SER A 11 -1.707 6.475 5.999 1.00 0.30 C ATOM 177 OG SER A 11 -1.375 5.162 6.438 1.00 0.37 O ATOM 0 H SER A 11 -2.569 8.497 4.988 1.00 0.28 H new ATOM 0 HA SER A 11 -1.732 6.005 3.884 1.00 0.29 H new ATOM 0 HB2 SER A 11 -0.806 7.082 5.915 1.00 0.30 H new ATOM 0 HB3 SER A 11 -2.353 6.963 6.729 1.00 0.30 H new ATOM 0 HG SER A 11 -0.921 5.212 7.305 1.00 0.37 H new ATOM 183 N SER A 12 -4.696 5.882 5.290 1.00 0.32 N ATOM 184 CA SER A 12 -5.918 5.027 5.332 1.00 0.34 C ATOM 185 C SER A 12 -6.527 4.926 3.913 1.00 0.33 C ATOM 186 O SER A 12 -6.656 3.835 3.384 1.00 0.35 O ATOM 187 CB SER A 12 -6.865 5.716 6.319 1.00 0.35 C ATOM 188 OG SER A 12 -8.211 5.375 6.002 1.00 0.40 O ATOM 0 H SER A 12 -4.783 6.791 5.744 1.00 0.32 H new ATOM 0 HA SER A 12 -5.712 4.006 5.653 1.00 0.34 H new ATOM 0 HB2 SER A 12 -6.631 5.409 7.338 1.00 0.35 H new ATOM 0 HB3 SER A 12 -6.732 6.797 6.273 1.00 0.35 H new ATOM 0 HG SER A 12 -8.817 5.814 6.634 1.00 0.40 H new ATOM 194 N PRO A 13 -6.867 6.062 3.321 1.00 0.31 N ATOM 195 CA PRO A 13 -7.437 6.072 1.943 1.00 0.31 C ATOM 196 C PRO A 13 -6.335 6.044 0.858 1.00 0.31 C ATOM 197 O PRO A 13 -6.442 6.716 -0.151 1.00 0.32 O ATOM 198 CB PRO A 13 -8.198 7.395 1.893 1.00 0.32 C ATOM 199 CG PRO A 13 -7.526 8.287 2.893 1.00 0.31 C ATOM 200 CD PRO A 13 -6.774 7.417 3.873 1.00 0.31 C ATOM 0 HA PRO A 13 -8.057 5.197 1.746 1.00 0.31 H new ATOM 0 HB2 PRO A 13 -8.162 7.830 0.894 1.00 0.32 H new ATOM 0 HB3 PRO A 13 -9.250 7.251 2.141 1.00 0.32 H new ATOM 0 HG2 PRO A 13 -6.843 8.973 2.392 1.00 0.31 H new ATOM 0 HG3 PRO A 13 -8.264 8.897 3.415 1.00 0.31 H new ATOM 0 HD2 PRO A 13 -5.736 7.735 3.968 1.00 0.31 H new ATOM 0 HD3 PRO A 13 -7.216 7.470 4.868 1.00 0.31 H new ATOM 208 N LEU A 14 -5.280 5.283 1.051 1.00 0.31 N ATOM 209 CA LEU A 14 -4.183 5.237 0.029 1.00 0.32 C ATOM 210 C LEU A 14 -3.171 4.129 0.361 1.00 0.33 C ATOM 211 O LEU A 14 -2.953 3.212 -0.413 1.00 0.34 O ATOM 212 CB LEU A 14 -3.513 6.612 0.144 1.00 0.30 C ATOM 213 CG LEU A 14 -2.998 7.107 -1.205 1.00 0.35 C ATOM 214 CD1 LEU A 14 -1.751 6.322 -1.614 1.00 0.48 C ATOM 215 CD2 LEU A 14 -4.077 6.944 -2.277 1.00 0.44 C ATOM 0 H LEU A 14 -5.132 4.694 1.870 1.00 0.31 H new ATOM 0 HA LEU A 14 -4.558 5.025 -0.972 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -4.226 7.331 0.547 1.00 0.30 H new ATOM 0 HB3 LEU A 14 -2.685 6.555 0.850 1.00 0.30 H new ATOM 0 HG LEU A 14 -2.744 8.163 -1.111 1.00 0.35 H new ATOM 0 HD11 LEU A 14 -1.393 6.684 -2.578 1.00 0.48 H new ATOM 0 HD12 LEU A 14 -0.973 6.458 -0.863 1.00 0.48 H new ATOM 0 HD13 LEU A 14 -1.997 5.263 -1.693 1.00 0.48 H new ATOM 0 HD21 LEU A 14 -3.696 7.301 -3.234 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -4.348 5.892 -2.364 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -4.957 7.523 -1.998 1.00 0.44 H new ATOM 227 N PHE A 15 -2.551 4.210 1.511 1.00 0.34 N ATOM 228 CA PHE A 15 -1.538 3.174 1.903 1.00 0.36 C ATOM 229 C PHE A 15 -2.161 1.788 1.941 1.00 0.34 C ATOM 230 O PHE A 15 -1.608 0.855 1.407 1.00 0.36 O ATOM 231 CB PHE A 15 -1.078 3.557 3.295 1.00 0.39 C ATOM 232 CG PHE A 15 0.381 3.943 3.264 1.00 0.47 C ATOM 233 CD1 PHE A 15 0.764 5.189 2.754 1.00 0.53 C ATOM 234 CD2 PHE A 15 1.352 3.055 3.743 1.00 0.62 C ATOM 235 CE1 PHE A 15 2.116 5.548 2.723 1.00 0.66 C ATOM 236 CE2 PHE A 15 2.705 3.414 3.712 1.00 0.75 C ATOM 237 CZ PHE A 15 3.087 4.661 3.201 1.00 0.74 C ATOM 0 H PHE A 15 -2.700 4.948 2.199 1.00 0.34 H new ATOM 0 HA PHE A 15 -0.718 3.141 1.186 1.00 0.36 H new ATOM 0 HB2 PHE A 15 -1.676 4.388 3.669 1.00 0.39 H new ATOM 0 HB3 PHE A 15 -1.228 2.722 3.980 1.00 0.39 H new ATOM 0 HD1 PHE A 15 0.015 5.874 2.384 1.00 0.53 H new ATOM 0 HD2 PHE A 15 1.057 2.093 4.136 1.00 0.62 H new ATOM 0 HE1 PHE A 15 2.410 6.510 2.330 1.00 0.66 H new ATOM 0 HE2 PHE A 15 3.454 2.730 4.082 1.00 0.75 H new ATOM 0 HZ PHE A 15 4.131 4.938 3.176 1.00 0.74 H new ATOM 247 N LYS A 16 -3.306 1.636 2.560 1.00 0.32 N ATOM 248 CA LYS A 16 -3.944 0.283 2.602 1.00 0.31 C ATOM 249 C LYS A 16 -4.068 -0.280 1.176 1.00 0.30 C ATOM 250 O LYS A 16 -4.171 -1.472 0.989 1.00 0.30 O ATOM 251 CB LYS A 16 -5.312 0.480 3.274 1.00 0.31 C ATOM 252 CG LYS A 16 -6.438 0.481 2.234 1.00 0.29 C ATOM 253 CD LYS A 16 -6.275 1.698 1.324 1.00 0.30 C ATOM 254 CE LYS A 16 -7.651 2.213 0.875 1.00 0.34 C ATOM 255 NZ LYS A 16 -8.325 2.690 2.119 1.00 0.34 N ATOM 0 H LYS A 16 -3.821 2.379 3.032 1.00 0.32 H new ATOM 0 HA LYS A 16 -3.353 -0.440 3.164 1.00 0.31 H new ATOM 0 HB2 LYS A 16 -5.483 -0.315 4.000 1.00 0.31 H new ATOM 0 HB3 LYS A 16 -5.319 1.421 3.824 1.00 0.31 H new ATOM 0 HG2 LYS A 16 -6.407 -0.436 1.645 1.00 0.29 H new ATOM 0 HG3 LYS A 16 -7.408 0.509 2.730 1.00 0.29 H new ATOM 0 HD2 LYS A 16 -5.738 2.486 1.852 1.00 0.30 H new ATOM 0 HD3 LYS A 16 -5.676 1.432 0.453 1.00 0.30 H new ATOM 0 HE2 LYS A 16 -7.550 3.020 0.149 1.00 0.34 H new ATOM 0 HE3 LYS A 16 -8.228 1.423 0.395 1.00 0.34 H new ATOM 0 HZ1 LYS A 16 -9.000 3.445 1.881 1.00 0.34 H new ATOM 0 HZ2 LYS A 16 -8.833 1.899 2.564 1.00 0.34 H new ATOM 0 HZ3 LYS A 16 -7.612 3.059 2.780 1.00 0.34 H new ATOM 269 N THR A 17 -4.011 0.565 0.168 1.00 0.31 N ATOM 270 CA THR A 17 -4.069 0.068 -1.234 1.00 0.31 C ATOM 271 C THR A 17 -2.669 -0.417 -1.569 1.00 0.33 C ATOM 272 O THR A 17 -2.483 -1.475 -2.134 1.00 0.34 O ATOM 273 CB THR A 17 -4.494 1.267 -2.101 1.00 0.31 C ATOM 274 OG1 THR A 17 -5.549 0.861 -2.962 1.00 0.31 O ATOM 275 CG2 THR A 17 -3.322 1.769 -2.950 1.00 0.37 C ATOM 0 H THR A 17 -3.927 1.577 0.264 1.00 0.31 H new ATOM 0 HA THR A 17 -4.773 -0.748 -1.397 1.00 0.31 H new ATOM 0 HB THR A 17 -4.822 2.075 -1.447 1.00 0.31 H new ATOM 0 HG1 THR A 17 -5.828 1.619 -3.517 1.00 0.31 H new ATOM 0 HG21 THR A 17 -3.647 2.616 -3.554 1.00 0.37 H new ATOM 0 HG22 THR A 17 -2.507 2.080 -2.297 1.00 0.37 H new ATOM 0 HG23 THR A 17 -2.977 0.968 -3.604 1.00 0.37 H new ATOM 283 N LEU A 18 -1.678 0.326 -1.139 1.00 0.36 N ATOM 284 CA LEU A 18 -0.283 -0.120 -1.341 1.00 0.38 C ATOM 285 C LEU A 18 -0.083 -1.332 -0.438 1.00 0.37 C ATOM 286 O LEU A 18 0.601 -2.281 -0.778 1.00 0.39 O ATOM 287 CB LEU A 18 0.602 1.054 -0.910 1.00 0.42 C ATOM 288 CG LEU A 18 1.853 1.083 -1.793 1.00 0.49 C ATOM 289 CD1 LEU A 18 2.589 -0.254 -1.679 1.00 0.54 C ATOM 290 CD2 LEU A 18 1.440 1.308 -3.250 1.00 0.57 C ATOM 0 H LEU A 18 -1.784 1.219 -0.659 1.00 0.36 H new ATOM 0 HA LEU A 18 -0.044 -0.397 -2.368 1.00 0.38 H new ATOM 0 HB2 LEU A 18 0.054 1.992 -1.001 1.00 0.42 H new ATOM 0 HB3 LEU A 18 0.883 0.949 0.138 1.00 0.42 H new ATOM 0 HG LEU A 18 2.509 1.890 -1.467 1.00 0.49 H new ATOM 0 HD11 LEU A 18 3.479 -0.234 -2.307 1.00 0.54 H new ATOM 0 HD12 LEU A 18 2.880 -0.422 -0.642 1.00 0.54 H new ATOM 0 HD13 LEU A 18 1.932 -1.060 -2.006 1.00 0.54 H new ATOM 0 HD21 LEU A 18 2.329 1.329 -3.881 1.00 0.57 H new ATOM 0 HD22 LEU A 18 0.786 0.498 -3.572 1.00 0.57 H new ATOM 0 HD23 LEU A 18 0.911 2.257 -3.336 1.00 0.57 H new ATOM 302 N LEU A 19 -0.744 -1.329 0.698 1.00 0.35 N ATOM 303 CA LEU A 19 -0.656 -2.505 1.596 1.00 0.35 C ATOM 304 C LEU A 19 -1.423 -3.642 0.931 1.00 0.32 C ATOM 305 O LEU A 19 -0.966 -4.765 0.880 1.00 0.32 O ATOM 306 CB LEU A 19 -1.328 -2.101 2.902 1.00 0.35 C ATOM 307 CG LEU A 19 -0.512 -1.012 3.606 1.00 0.40 C ATOM 308 CD1 LEU A 19 -1.274 -0.521 4.838 1.00 0.44 C ATOM 309 CD2 LEU A 19 0.835 -1.583 4.047 1.00 0.46 C ATOM 0 H LEU A 19 -1.333 -0.566 1.031 1.00 0.35 H new ATOM 0 HA LEU A 19 0.369 -2.824 1.785 1.00 0.35 H new ATOM 0 HB2 LEU A 19 -2.336 -1.738 2.703 1.00 0.35 H new ATOM 0 HB3 LEU A 19 -1.425 -2.970 3.553 1.00 0.35 H new ATOM 0 HG LEU A 19 -0.350 -0.183 2.917 1.00 0.40 H new ATOM 0 HD11 LEU A 19 -0.694 0.254 5.340 1.00 0.44 H new ATOM 0 HD12 LEU A 19 -2.237 -0.112 4.531 1.00 0.44 H new ATOM 0 HD13 LEU A 19 -1.435 -1.354 5.522 1.00 0.44 H new ATOM 0 HD21 LEU A 19 1.413 -0.806 4.547 1.00 0.46 H new ATOM 0 HD22 LEU A 19 0.671 -2.413 4.734 1.00 0.46 H new ATOM 0 HD23 LEU A 19 1.383 -1.938 3.174 1.00 0.46 H new ATOM 321 N SER A 20 -2.574 -3.341 0.364 1.00 0.30 N ATOM 322 CA SER A 20 -3.334 -4.400 -0.355 1.00 0.29 C ATOM 323 C SER A 20 -2.464 -4.866 -1.515 1.00 0.30 C ATOM 324 O SER A 20 -2.415 -6.036 -1.838 1.00 0.29 O ATOM 325 CB SER A 20 -4.614 -3.737 -0.865 1.00 0.30 C ATOM 326 OG SER A 20 -5.427 -3.372 0.244 1.00 0.30 O ATOM 0 H SER A 20 -3.008 -2.418 0.372 1.00 0.30 H new ATOM 0 HA SER A 20 -3.584 -5.257 0.270 1.00 0.29 H new ATOM 0 HB2 SER A 20 -4.370 -2.855 -1.458 1.00 0.30 H new ATOM 0 HB3 SER A 20 -5.156 -4.420 -1.519 1.00 0.30 H new ATOM 0 HG SER A 20 -5.398 -2.400 0.365 1.00 0.30 H new ATOM 332 N ALA A 21 -1.734 -3.951 -2.116 1.00 0.34 N ATOM 333 CA ALA A 21 -0.827 -4.338 -3.221 1.00 0.36 C ATOM 334 C ALA A 21 0.233 -5.284 -2.681 1.00 0.35 C ATOM 335 O ALA A 21 0.545 -6.302 -3.271 1.00 0.36 O ATOM 336 CB ALA A 21 -0.198 -3.036 -3.699 1.00 0.42 C ATOM 0 H ALA A 21 -1.735 -2.958 -1.882 1.00 0.34 H new ATOM 0 HA ALA A 21 -1.342 -4.848 -4.035 1.00 0.36 H new ATOM 0 HB1 ALA A 21 0.489 -3.243 -4.520 1.00 0.42 H new ATOM 0 HB2 ALA A 21 -0.980 -2.359 -4.042 1.00 0.42 H new ATOM 0 HB3 ALA A 21 0.348 -2.573 -2.877 1.00 0.42 H new ATOM 342 N VAL A 22 0.756 -4.966 -1.535 1.00 0.35 N ATOM 343 CA VAL A 22 1.772 -5.842 -0.903 1.00 0.36 C ATOM 344 C VAL A 22 1.088 -7.118 -0.430 1.00 0.29 C ATOM 345 O VAL A 22 1.602 -8.208 -0.581 1.00 0.28 O ATOM 346 CB VAL A 22 2.285 -5.001 0.250 1.00 0.40 C ATOM 347 CG1 VAL A 22 1.881 -5.616 1.596 1.00 0.41 C ATOM 348 CG2 VAL A 22 3.801 -4.915 0.153 1.00 0.48 C ATOM 0 H VAL A 22 0.520 -4.128 -1.004 1.00 0.35 H new ATOM 0 HA VAL A 22 2.583 -6.155 -1.560 1.00 0.36 H new ATOM 0 HB VAL A 22 1.847 -4.004 0.191 1.00 0.40 H new ATOM 0 HG11 VAL A 22 2.260 -4.995 2.408 1.00 0.41 H new ATOM 0 HG12 VAL A 22 0.794 -5.672 1.659 1.00 0.41 H new ATOM 0 HG13 VAL A 22 2.301 -6.618 1.679 1.00 0.41 H new ATOM 0 HG21 VAL A 22 4.185 -4.313 0.976 1.00 0.48 H new ATOM 0 HG22 VAL A 22 4.226 -5.917 0.207 1.00 0.48 H new ATOM 0 HG23 VAL A 22 4.079 -4.454 -0.794 1.00 0.48 H new ATOM 358 N GLY A 23 -0.103 -6.981 0.094 1.00 0.28 N ATOM 359 CA GLY A 23 -0.874 -8.178 0.531 1.00 0.24 C ATOM 360 C GLY A 23 -1.055 -9.086 -0.686 1.00 0.21 C ATOM 361 O GLY A 23 -1.286 -10.262 -0.565 1.00 0.20 O ATOM 0 H GLY A 23 -0.574 -6.088 0.237 1.00 0.28 H new ATOM 0 HA2 GLY A 23 -0.345 -8.704 1.325 1.00 0.24 H new ATOM 0 HA3 GLY A 23 -1.842 -7.882 0.935 1.00 0.24 H new ATOM 365 N SER A 24 -0.906 -8.543 -1.864 1.00 0.23 N ATOM 366 CA SER A 24 -1.028 -9.373 -3.099 1.00 0.25 C ATOM 367 C SER A 24 0.374 -9.733 -3.609 1.00 0.28 C ATOM 368 O SER A 24 0.573 -10.721 -4.273 1.00 0.30 O ATOM 369 CB SER A 24 -1.760 -8.492 -4.112 1.00 0.31 C ATOM 370 OG SER A 24 -2.604 -9.307 -4.920 1.00 0.41 O ATOM 0 H SER A 24 -0.704 -7.556 -2.026 1.00 0.23 H new ATOM 0 HA SER A 24 -1.565 -10.306 -2.925 1.00 0.25 H new ATOM 0 HB2 SER A 24 -2.351 -7.737 -3.594 1.00 0.31 H new ATOM 0 HB3 SER A 24 -1.041 -7.961 -4.736 1.00 0.31 H new ATOM 0 HG SER A 24 -3.076 -8.746 -5.570 1.00 0.41 H new ATOM 376 N ALA A 25 1.353 -8.950 -3.264 1.00 0.30 N ATOM 377 CA ALA A 25 2.755 -9.248 -3.698 1.00 0.36 C ATOM 378 C ALA A 25 3.413 -10.179 -2.677 1.00 0.32 C ATOM 379 O ALA A 25 4.360 -10.879 -2.968 1.00 0.36 O ATOM 380 CB ALA A 25 3.458 -7.887 -3.739 1.00 0.44 C ATOM 0 H ALA A 25 1.248 -8.109 -2.696 1.00 0.30 H new ATOM 0 HA ALA A 25 2.804 -9.746 -4.666 1.00 0.36 H new ATOM 0 HB1 ALA A 25 4.494 -8.022 -4.050 1.00 0.44 H new ATOM 0 HB2 ALA A 25 2.948 -7.235 -4.449 1.00 0.44 H new ATOM 0 HB3 ALA A 25 3.432 -7.434 -2.748 1.00 0.44 H new ATOM 386 N LEU A 26 2.890 -10.188 -1.482 1.00 0.27 N ATOM 387 CA LEU A 26 3.431 -11.062 -0.407 1.00 0.27 C ATOM 388 C LEU A 26 2.529 -12.286 -0.256 1.00 0.21 C ATOM 389 O LEU A 26 2.989 -13.403 -0.141 1.00 0.25 O ATOM 390 CB LEU A 26 3.369 -10.188 0.852 1.00 0.31 C ATOM 391 CG LEU A 26 4.651 -10.344 1.681 1.00 0.41 C ATOM 392 CD1 LEU A 26 4.858 -11.813 2.061 1.00 0.45 C ATOM 393 CD2 LEU A 26 5.853 -9.856 0.867 1.00 0.51 C ATOM 0 H LEU A 26 2.095 -9.614 -1.202 1.00 0.27 H new ATOM 0 HA LEU A 26 4.440 -11.423 -0.607 1.00 0.27 H new ATOM 0 HB2 LEU A 26 3.237 -9.143 0.570 1.00 0.31 H new ATOM 0 HB3 LEU A 26 2.504 -10.468 1.453 1.00 0.31 H new ATOM 0 HG LEU A 26 4.558 -9.749 2.590 1.00 0.41 H new ATOM 0 HD11 LEU A 26 5.771 -11.912 2.649 1.00 0.45 H new ATOM 0 HD12 LEU A 26 4.008 -12.160 2.649 1.00 0.45 H new ATOM 0 HD13 LEU A 26 4.943 -12.414 1.156 1.00 0.45 H new ATOM 0 HD21 LEU A 26 6.762 -9.968 1.458 1.00 0.51 H new ATOM 0 HD22 LEU A 26 5.938 -10.446 -0.045 1.00 0.51 H new ATOM 0 HD23 LEU A 26 5.715 -8.806 0.608 1.00 0.51 H new ATOM 405 N SER A 27 1.240 -12.070 -0.255 1.00 0.18 N ATOM 406 CA SER A 27 0.281 -13.200 -0.108 1.00 0.20 C ATOM 407 C SER A 27 -0.048 -13.826 -1.467 1.00 0.23 C ATOM 408 O SER A 27 -0.088 -15.030 -1.606 1.00 0.30 O ATOM 409 CB SER A 27 -0.964 -12.550 0.485 1.00 0.22 C ATOM 410 OG SER A 27 -1.576 -13.424 1.435 1.00 0.33 O ATOM 0 H SER A 27 0.809 -11.151 -0.351 1.00 0.18 H new ATOM 0 HA SER A 27 0.682 -14.004 0.510 1.00 0.20 H new ATOM 0 HB2 SER A 27 -0.697 -11.609 0.966 1.00 0.22 H new ATOM 0 HB3 SER A 27 -1.672 -12.312 -0.309 1.00 0.22 H new ATOM 0 HG SER A 27 -1.631 -14.328 1.060 1.00 0.33 H new ATOM 416 N SER A 28 -0.275 -13.027 -2.478 1.00 0.22 N ATOM 417 CA SER A 28 -0.605 -13.615 -3.817 1.00 0.30 C ATOM 418 C SER A 28 0.656 -14.185 -4.488 1.00 0.34 C ATOM 419 O SER A 28 0.575 -14.893 -5.473 1.00 0.47 O ATOM 420 CB SER A 28 -1.209 -12.467 -4.627 1.00 0.34 C ATOM 421 OG SER A 28 -2.417 -12.906 -5.241 1.00 0.43 O ATOM 0 H SER A 28 -0.248 -12.008 -2.440 1.00 0.22 H new ATOM 0 HA SER A 28 -1.302 -14.449 -3.738 1.00 0.30 H new ATOM 0 HB2 SER A 28 -1.407 -11.614 -3.978 1.00 0.34 H new ATOM 0 HB3 SER A 28 -0.503 -12.132 -5.387 1.00 0.34 H new ATOM 0 HG SER A 28 -3.058 -13.173 -4.549 1.00 0.43 H new ATOM 427 N SER A 29 1.819 -13.907 -3.945 1.00 0.31 N ATOM 428 CA SER A 29 3.079 -14.459 -4.534 1.00 0.36 C ATOM 429 C SER A 29 3.840 -15.298 -3.491 1.00 0.35 C ATOM 430 O SER A 29 5.024 -15.545 -3.636 1.00 0.41 O ATOM 431 CB SER A 29 3.904 -13.238 -4.941 1.00 0.41 C ATOM 432 OG SER A 29 5.036 -13.666 -5.693 1.00 0.51 O ATOM 0 H SER A 29 1.948 -13.322 -3.120 1.00 0.31 H new ATOM 0 HA SER A 29 2.877 -15.114 -5.381 1.00 0.36 H new ATOM 0 HB2 SER A 29 3.296 -12.555 -5.534 1.00 0.41 H new ATOM 0 HB3 SER A 29 4.227 -12.691 -4.055 1.00 0.41 H new ATOM 0 HG SER A 29 5.426 -14.461 -5.274 1.00 0.51 H new ATOM 438 N GLY A 30 3.177 -15.736 -2.442 1.00 0.33 N ATOM 439 CA GLY A 30 3.874 -16.556 -1.397 1.00 0.38 C ATOM 440 C GLY A 30 2.980 -16.705 -0.159 1.00 0.36 C ATOM 441 O GLY A 30 3.364 -16.349 0.937 1.00 0.40 O ATOM 0 H GLY A 30 2.188 -15.561 -2.266 1.00 0.33 H new ATOM 0 HA2 GLY A 30 4.118 -17.539 -1.799 1.00 0.38 H new ATOM 0 HA3 GLY A 30 4.816 -16.082 -1.120 1.00 0.38 H new ATOM 445 N GLY A 31 1.792 -17.229 -0.330 1.00 0.38 N ATOM 446 CA GLY A 31 0.863 -17.404 0.833 1.00 0.43 C ATOM 447 C GLY A 31 -0.467 -16.709 0.531 1.00 0.40 C ATOM 448 O GLY A 31 -0.802 -15.703 1.132 1.00 0.38 O ATOM 0 H GLY A 31 1.423 -17.545 -1.227 1.00 0.38 H new ATOM 0 HA2 GLY A 31 0.697 -18.464 1.023 1.00 0.43 H new ATOM 0 HA3 GLY A 31 1.309 -16.984 1.735 1.00 0.43 H new ATOM 452 N GLN A 32 -1.221 -17.233 -0.401 1.00 0.45 N ATOM 453 CA GLN A 32 -2.533 -16.606 -0.757 1.00 0.46 C ATOM 454 C GLN A 32 -3.679 -17.251 0.041 1.00 0.57 C ATOM 455 O GLN A 32 -4.737 -16.666 0.199 1.00 0.60 O ATOM 456 CB GLN A 32 -2.695 -16.872 -2.261 1.00 0.51 C ATOM 457 CG GLN A 32 -4.029 -16.297 -2.761 1.00 0.55 C ATOM 458 CD GLN A 32 -4.047 -14.778 -2.572 1.00 0.48 C ATOM 459 OE1 GLN A 32 -3.632 -14.038 -3.443 1.00 0.46 O ATOM 460 NE2 GLN A 32 -4.514 -14.276 -1.466 1.00 0.52 N ATOM 0 H GLN A 32 -0.985 -18.071 -0.933 1.00 0.45 H new ATOM 0 HA GLN A 32 -2.560 -15.542 -0.523 1.00 0.46 H new ATOM 0 HB2 GLN A 32 -1.868 -16.420 -2.809 1.00 0.51 H new ATOM 0 HB3 GLN A 32 -2.658 -17.944 -2.454 1.00 0.51 H new ATOM 0 HG2 GLN A 32 -4.169 -16.543 -3.814 1.00 0.55 H new ATOM 0 HG3 GLN A 32 -4.857 -16.750 -2.215 1.00 0.55 H new ATOM 0 HE21 GLN A 32 -4.863 -14.894 -0.733 1.00 0.52 H new ATOM 0 HE22 GLN A 32 -4.531 -13.265 -1.332 1.00 0.52 H new ATOM 469 N GLU A 33 -3.475 -18.447 0.531 1.00 0.65 N ATOM 470 CA GLU A 33 -4.539 -19.151 1.311 1.00 0.78 C ATOM 471 C GLU A 33 -4.051 -19.475 2.735 1.00 0.83 C ATOM 472 O GLU A 33 -2.845 -19.513 2.945 1.00 0.81 O ATOM 473 CB GLU A 33 -4.825 -20.439 0.519 1.00 0.86 C ATOM 474 CG GLU A 33 -3.526 -21.237 0.296 1.00 0.86 C ATOM 475 CD GLU A 33 -2.884 -20.841 -1.039 1.00 0.81 C ATOM 476 OE1 GLU A 33 -3.387 -21.266 -2.066 1.00 0.93 O ATOM 477 OE2 GLU A 33 -1.898 -20.116 -1.009 1.00 0.73 O ATOM 478 OXT GLU A 33 -4.895 -19.676 3.594 1.00 0.95 O ATOM 0 H GLU A 33 -2.607 -18.972 0.423 1.00 0.65 H new ATOM 0 HA GLU A 33 -5.433 -18.539 1.429 1.00 0.78 H new ATOM 0 HB2 GLU A 33 -5.547 -21.052 1.059 1.00 0.86 H new ATOM 0 HB3 GLU A 33 -5.275 -20.189 -0.442 1.00 0.86 H new ATOM 0 HG2 GLU A 33 -2.830 -21.048 1.113 1.00 0.86 H new ATOM 0 HG3 GLU A 33 -3.741 -22.305 0.302 1.00 0.86 H new TER 485 GLU A 33