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 16 LYS NZ :NH3+ 162:sc= 0.408! (180deg=0) USER MOD Set 1.2: A 17 THR OG1 : rot 0:sc= 0.674 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.127 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -107:sc= 1.22 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 101:sc= 1.07 USER MOD Single : A 24 SER OG : rot -66:sc= 0.909 USER MOD Single : A 27 SER OG : rot -149:sc= 1.2 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -151:sc= 1.24 USER MOD Single : A 32 GLN : amide:sc= 0.853 K(o=0.85,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.149 14.978 -4.216 1.00 0.56 N ATOM 2 CA GLY A 1 1.552 15.698 -2.966 1.00 0.46 C ATOM 3 C GLY A 1 0.569 16.842 -2.687 1.00 0.43 C ATOM 4 O GLY A 1 -0.416 16.997 -3.380 1.00 0.48 O ATOM 0 H1 GLY A 1 0.987 13.973 -4.001 1.00 0.56 H new ATOM 0 H2 GLY A 1 0.274 15.397 -4.592 1.00 0.56 H new ATOM 0 H3 GLY A 1 1.906 15.063 -4.925 1.00 0.56 H new ATOM 0 HA2 GLY A 1 1.567 15.005 -2.125 1.00 0.46 H new ATOM 0 HA3 GLY A 1 2.563 16.092 -3.072 1.00 0.46 H new ATOM 10 N PHE A 2 0.835 17.651 -1.688 1.00 0.39 N ATOM 11 CA PHE A 2 -0.065 18.787 -1.371 1.00 0.40 C ATOM 12 C PHE A 2 0.730 19.817 -0.588 1.00 0.40 C ATOM 13 O PHE A 2 0.856 20.953 -0.996 1.00 0.46 O ATOM 14 CB PHE A 2 -1.191 18.212 -0.497 1.00 0.36 C ATOM 15 CG PHE A 2 -2.282 19.246 -0.291 1.00 0.42 C ATOM 16 CD1 PHE A 2 -2.182 20.526 -0.861 1.00 0.50 C ATOM 17 CD2 PHE A 2 -3.398 18.917 0.482 1.00 0.44 C ATOM 18 CE1 PHE A 2 -3.199 21.466 -0.658 1.00 0.56 C ATOM 19 CE2 PHE A 2 -4.415 19.858 0.687 1.00 0.53 C ATOM 20 CZ PHE A 2 -4.316 21.132 0.116 1.00 0.57 C ATOM 0 H PHE A 2 1.647 17.565 -1.077 1.00 0.39 H new ATOM 0 HA PHE A 2 -0.473 19.260 -2.264 1.00 0.40 H new ATOM 0 HB2 PHE A 2 -1.609 17.323 -0.969 1.00 0.36 H new ATOM 0 HB3 PHE A 2 -0.789 17.901 0.467 1.00 0.36 H new ATOM 0 HD1 PHE A 2 -1.319 20.785 -1.457 1.00 0.50 H new ATOM 0 HD2 PHE A 2 -3.477 17.934 0.923 1.00 0.44 H new ATOM 0 HE1 PHE A 2 -3.122 22.449 -1.099 1.00 0.56 H new ATOM 0 HE2 PHE A 2 -5.276 19.600 1.286 1.00 0.53 H new ATOM 0 HZ PHE A 2 -5.101 21.857 0.273 1.00 0.57 H new ATOM 30 N PHE A 3 1.255 19.434 0.551 1.00 0.35 N ATOM 31 CA PHE A 3 2.013 20.406 1.351 1.00 0.38 C ATOM 32 C PHE A 3 3.181 19.760 2.104 1.00 0.36 C ATOM 33 O PHE A 3 4.236 20.352 2.227 1.00 0.42 O ATOM 34 CB PHE A 3 0.977 20.947 2.318 1.00 0.38 C ATOM 35 CG PHE A 3 0.308 19.833 3.066 1.00 0.33 C ATOM 36 CD1 PHE A 3 -0.766 19.177 2.483 1.00 0.33 C ATOM 37 CD2 PHE A 3 0.765 19.458 4.326 1.00 0.31 C ATOM 38 CE1 PHE A 3 -1.394 18.136 3.151 1.00 0.31 C ATOM 39 CE2 PHE A 3 0.141 18.413 5.001 1.00 0.28 C ATOM 40 CZ PHE A 3 -0.944 17.748 4.407 1.00 0.27 C ATOM 0 H PHE A 3 1.185 18.496 0.946 1.00 0.35 H new ATOM 0 HA PHE A 3 2.475 21.175 0.732 1.00 0.38 H new ATOM 0 HB2 PHE A 3 1.453 21.629 3.023 1.00 0.38 H new ATOM 0 HB3 PHE A 3 0.230 21.523 1.772 1.00 0.38 H new ATOM 0 HD1 PHE A 3 -1.114 19.478 1.506 1.00 0.33 H new ATOM 0 HD2 PHE A 3 1.599 19.975 4.777 1.00 0.31 H new ATOM 0 HE1 PHE A 3 -2.231 17.628 2.696 1.00 0.31 H new ATOM 0 HE2 PHE A 3 0.490 18.114 5.978 1.00 0.28 H new ATOM 0 HZ PHE A 3 -1.429 16.935 4.927 1.00 0.27 H new ATOM 50 N ALA A 4 3.001 18.574 2.642 1.00 0.31 N ATOM 51 CA ALA A 4 4.111 17.948 3.418 1.00 0.33 C ATOM 52 C ALA A 4 3.801 16.500 3.814 1.00 0.28 C ATOM 53 O ALA A 4 4.567 15.595 3.550 1.00 0.33 O ATOM 54 CB ALA A 4 4.179 18.813 4.673 1.00 0.35 C ATOM 0 H ALA A 4 2.145 18.023 2.577 1.00 0.31 H new ATOM 0 HA ALA A 4 5.036 17.905 2.843 1.00 0.33 H new ATOM 0 HB1 ALA A 4 4.969 18.444 5.327 1.00 0.35 H new ATOM 0 HB2 ALA A 4 4.393 19.845 4.393 1.00 0.35 H new ATOM 0 HB3 ALA A 4 3.224 18.770 5.197 1.00 0.35 H new ATOM 60 N LEU A 5 2.690 16.284 4.460 1.00 0.22 N ATOM 61 CA LEU A 5 2.327 14.919 4.901 1.00 0.19 C ATOM 62 C LEU A 5 1.134 14.403 4.107 1.00 0.15 C ATOM 63 O LEU A 5 0.703 13.294 4.319 1.00 0.15 O ATOM 64 CB LEU A 5 1.967 15.063 6.380 1.00 0.21 C ATOM 65 CG LEU A 5 0.586 15.703 6.501 1.00 0.21 C ATOM 66 CD1 LEU A 5 -0.478 14.608 6.593 1.00 0.24 C ATOM 67 CD2 LEU A 5 0.534 16.563 7.763 1.00 0.28 C ATOM 0 H LEU A 5 2.013 17.007 4.702 1.00 0.22 H new ATOM 0 HA LEU A 5 3.138 14.208 4.746 1.00 0.19 H new ATOM 0 HB2 LEU A 5 1.972 14.087 6.864 1.00 0.21 H new ATOM 0 HB3 LEU A 5 2.711 15.676 6.890 1.00 0.21 H new ATOM 0 HG LEU A 5 0.396 16.324 5.625 1.00 0.21 H new ATOM 0 HD11 LEU A 5 -1.464 15.065 6.679 1.00 0.24 H new ATOM 0 HD12 LEU A 5 -0.442 13.989 5.696 1.00 0.24 H new ATOM 0 HD13 LEU A 5 -0.287 13.988 7.469 1.00 0.24 H new ATOM 0 HD21 LEU A 5 -0.451 17.021 7.851 1.00 0.28 H new ATOM 0 HD22 LEU A 5 0.724 15.939 8.636 1.00 0.28 H new ATOM 0 HD23 LEU A 5 1.293 17.343 7.703 1.00 0.28 H new ATOM 79 N ILE A 6 0.588 15.189 3.197 1.00 0.16 N ATOM 80 CA ILE A 6 -0.581 14.690 2.397 1.00 0.15 C ATOM 81 C ILE A 6 -0.434 13.190 2.016 1.00 0.15 C ATOM 82 O ILE A 6 -1.410 12.465 2.098 1.00 0.15 O ATOM 83 CB ILE A 6 -0.660 15.591 1.153 1.00 0.20 C ATOM 84 CG1 ILE A 6 -1.548 14.928 0.081 1.00 0.23 C ATOM 85 CG2 ILE A 6 0.738 15.880 0.591 1.00 0.24 C ATOM 86 CD1 ILE A 6 -0.750 13.912 -0.749 1.00 0.27 C ATOM 0 H ILE A 6 0.897 16.136 2.979 1.00 0.16 H new ATOM 0 HA ILE A 6 -1.500 14.742 2.980 1.00 0.15 H new ATOM 0 HB ILE A 6 -1.105 16.543 1.444 1.00 0.20 H new ATOM 0 HG12 ILE A 6 -2.390 14.429 0.560 1.00 0.23 H new ATOM 0 HG13 ILE A 6 -1.963 15.693 -0.576 1.00 0.23 H new ATOM 0 HG21 ILE A 6 0.652 16.519 -0.288 1.00 0.24 H new ATOM 0 HG22 ILE A 6 1.338 16.384 1.349 1.00 0.24 H new ATOM 0 HG23 ILE A 6 1.219 14.942 0.312 1.00 0.24 H new ATOM 0 HD11 ILE A 6 -1.402 13.461 -1.497 1.00 0.27 H new ATOM 0 HD12 ILE A 6 0.077 14.418 -1.247 1.00 0.27 H new ATOM 0 HD13 ILE A 6 -0.357 13.135 -0.093 1.00 0.27 H new ATOM 98 N PRO A 7 0.763 12.736 1.635 1.00 0.18 N ATOM 99 CA PRO A 7 0.925 11.296 1.290 1.00 0.22 C ATOM 100 C PRO A 7 0.771 10.414 2.542 1.00 0.21 C ATOM 101 O PRO A 7 0.599 9.214 2.440 1.00 0.25 O ATOM 102 CB PRO A 7 2.341 11.210 0.723 1.00 0.28 C ATOM 103 CG PRO A 7 3.060 12.371 1.320 1.00 0.28 C ATOM 104 CD PRO A 7 2.042 13.465 1.488 1.00 0.22 C ATOM 0 HA PRO A 7 0.173 10.943 0.584 1.00 0.22 H new ATOM 0 HB2 PRO A 7 2.819 10.268 0.992 1.00 0.28 H new ATOM 0 HB3 PRO A 7 2.335 11.265 -0.366 1.00 0.28 H new ATOM 0 HG2 PRO A 7 3.502 12.102 2.279 1.00 0.28 H new ATOM 0 HG3 PRO A 7 3.875 12.696 0.674 1.00 0.28 H new ATOM 0 HD2 PRO A 7 2.255 14.079 2.363 1.00 0.22 H new ATOM 0 HD3 PRO A 7 2.026 14.132 0.626 1.00 0.22 H new ATOM 112 N LYS A 8 0.818 10.992 3.725 1.00 0.18 N ATOM 113 CA LYS A 8 0.653 10.170 4.963 1.00 0.20 C ATOM 114 C LYS A 8 -0.775 10.302 5.488 1.00 0.18 C ATOM 115 O LYS A 8 -1.298 9.406 6.122 1.00 0.20 O ATOM 116 CB LYS A 8 1.632 10.739 5.988 1.00 0.22 C ATOM 117 CG LYS A 8 3.034 10.945 5.379 1.00 0.27 C ATOM 118 CD LYS A 8 3.394 9.803 4.413 1.00 0.30 C ATOM 119 CE LYS A 8 3.010 8.450 5.024 1.00 0.33 C ATOM 120 NZ LYS A 8 4.283 7.670 5.082 1.00 0.39 N ATOM 0 H LYS A 8 0.962 11.990 3.881 1.00 0.18 H new ATOM 0 HA LYS A 8 0.845 9.115 4.768 1.00 0.20 H new ATOM 0 HB2 LYS A 8 1.254 11.690 6.364 1.00 0.22 H new ATOM 0 HB3 LYS A 8 1.701 10.064 6.841 1.00 0.22 H new ATOM 0 HG2 LYS A 8 3.067 11.897 4.849 1.00 0.27 H new ATOM 0 HG3 LYS A 8 3.776 10.998 6.176 1.00 0.27 H new ATOM 0 HD2 LYS A 8 2.875 9.942 3.465 1.00 0.30 H new ATOM 0 HD3 LYS A 8 4.462 9.823 4.198 1.00 0.30 H new ATOM 0 HE2 LYS A 8 2.579 8.575 6.017 1.00 0.33 H new ATOM 0 HE3 LYS A 8 2.264 7.941 4.415 1.00 0.33 H new ATOM 0 HZ1 LYS A 8 4.097 6.732 5.490 1.00 0.39 H new ATOM 0 HZ2 LYS A 8 4.667 7.560 4.122 1.00 0.39 H new ATOM 0 HZ3 LYS A 8 4.973 8.175 5.675 1.00 0.39 H new ATOM 134 N ILE A 9 -1.422 11.402 5.209 1.00 0.16 N ATOM 135 CA ILE A 9 -2.829 11.569 5.668 1.00 0.17 C ATOM 136 C ILE A 9 -3.689 10.571 4.914 1.00 0.17 C ATOM 137 O ILE A 9 -4.648 10.038 5.438 1.00 0.22 O ATOM 138 CB ILE A 9 -3.212 13.025 5.351 1.00 0.17 C ATOM 139 CG1 ILE A 9 -4.093 13.576 6.478 1.00 0.24 C ATOM 140 CG2 ILE A 9 -3.976 13.119 4.024 1.00 0.20 C ATOM 141 CD1 ILE A 9 -5.171 12.548 6.843 1.00 0.30 C ATOM 0 H ILE A 9 -1.038 12.188 4.685 1.00 0.16 H new ATOM 0 HA ILE A 9 -2.965 11.383 6.733 1.00 0.17 H new ATOM 0 HB ILE A 9 -2.296 13.610 5.266 1.00 0.17 H new ATOM 0 HG12 ILE A 9 -3.482 13.802 7.352 1.00 0.24 H new ATOM 0 HG13 ILE A 9 -4.559 14.510 6.164 1.00 0.24 H new ATOM 0 HG21 ILE A 9 -4.234 14.159 3.826 1.00 0.20 H new ATOM 0 HG22 ILE A 9 -3.350 12.740 3.216 1.00 0.20 H new ATOM 0 HG23 ILE A 9 -4.888 12.525 4.086 1.00 0.20 H new ATOM 0 HD11 ILE A 9 -5.795 12.944 7.644 1.00 0.30 H new ATOM 0 HD12 ILE A 9 -5.789 12.343 5.969 1.00 0.30 H new ATOM 0 HD13 ILE A 9 -4.696 11.625 7.175 1.00 0.30 H new ATOM 153 N ILE A 10 -3.312 10.256 3.701 1.00 0.15 N ATOM 154 CA ILE A 10 -4.080 9.239 2.963 1.00 0.17 C ATOM 155 C ILE A 10 -3.490 7.856 3.276 1.00 0.18 C ATOM 156 O ILE A 10 -3.713 6.899 2.569 1.00 0.20 O ATOM 157 CB ILE A 10 -3.972 9.593 1.473 1.00 0.17 C ATOM 158 CG1 ILE A 10 -2.503 9.512 1.013 1.00 0.16 C ATOM 159 CG2 ILE A 10 -4.509 11.014 1.248 1.00 0.19 C ATOM 160 CD1 ILE A 10 -2.316 10.301 -0.288 1.00 0.20 C ATOM 0 H ILE A 10 -2.516 10.658 3.205 1.00 0.15 H new ATOM 0 HA ILE A 10 -5.132 9.217 3.249 1.00 0.17 H new ATOM 0 HB ILE A 10 -4.561 8.883 0.892 1.00 0.17 H new ATOM 0 HG12 ILE A 10 -1.848 9.912 1.787 1.00 0.16 H new ATOM 0 HG13 ILE A 10 -2.218 8.471 0.861 1.00 0.16 H new ATOM 0 HG21 ILE A 10 -4.434 11.268 0.191 1.00 0.19 H new ATOM 0 HG22 ILE A 10 -5.552 11.062 1.559 1.00 0.19 H new ATOM 0 HG23 ILE A 10 -3.923 11.722 1.834 1.00 0.19 H new ATOM 0 HD11 ILE A 10 -1.275 10.238 -0.605 1.00 0.20 H new ATOM 0 HD12 ILE A 10 -2.958 9.882 -1.063 1.00 0.20 H new ATOM 0 HD13 ILE A 10 -2.582 11.345 -0.122 1.00 0.20 H new ATOM 172 N SER A 11 -2.762 7.735 4.366 1.00 0.19 N ATOM 173 CA SER A 11 -2.192 6.400 4.743 1.00 0.21 C ATOM 174 C SER A 11 -3.336 5.374 4.803 1.00 0.23 C ATOM 175 O SER A 11 -3.172 4.214 4.477 1.00 0.29 O ATOM 176 CB SER A 11 -1.543 6.603 6.118 1.00 0.23 C ATOM 177 OG SER A 11 -2.410 7.366 6.950 1.00 0.28 O ATOM 0 H SER A 11 -2.540 8.498 5.005 1.00 0.19 H new ATOM 0 HA SER A 11 -1.459 6.028 4.027 1.00 0.21 H new ATOM 0 HB2 SER A 11 -1.337 5.637 6.580 1.00 0.23 H new ATOM 0 HB3 SER A 11 -0.587 7.114 6.008 1.00 0.23 H new ATOM 0 HG SER A 11 -2.054 8.274 7.048 1.00 0.28 H new ATOM 183 N SER A 12 -4.507 5.815 5.183 1.00 0.23 N ATOM 184 CA SER A 12 -5.684 4.892 5.228 1.00 0.26 C ATOM 185 C SER A 12 -6.360 4.812 3.836 1.00 0.23 C ATOM 186 O SER A 12 -6.506 3.734 3.298 1.00 0.25 O ATOM 187 CB SER A 12 -6.628 5.487 6.279 1.00 0.30 C ATOM 188 OG SER A 12 -7.972 5.145 5.954 1.00 0.35 O ATOM 0 H SER A 12 -4.701 6.776 5.465 1.00 0.23 H new ATOM 0 HA SER A 12 -5.400 3.872 5.488 1.00 0.26 H new ATOM 0 HB2 SER A 12 -6.374 5.108 7.269 1.00 0.30 H new ATOM 0 HB3 SER A 12 -6.515 6.571 6.314 1.00 0.30 H new ATOM 0 HG SER A 12 -8.577 5.523 6.626 1.00 0.35 H new ATOM 194 N PRO A 13 -6.748 5.955 3.288 1.00 0.22 N ATOM 195 CA PRO A 13 -7.404 5.980 1.947 1.00 0.23 C ATOM 196 C PRO A 13 -6.392 5.909 0.780 1.00 0.21 C ATOM 197 O PRO A 13 -6.706 6.288 -0.331 1.00 0.36 O ATOM 198 CB PRO A 13 -8.127 7.323 1.937 1.00 0.25 C ATOM 199 CG PRO A 13 -7.372 8.195 2.893 1.00 0.25 C ATOM 200 CD PRO A 13 -6.630 7.302 3.857 1.00 0.23 C ATOM 0 HA PRO A 13 -8.057 5.119 1.803 1.00 0.23 H new ATOM 0 HB2 PRO A 13 -8.137 7.755 0.936 1.00 0.25 H new ATOM 0 HB3 PRO A 13 -9.166 7.211 2.246 1.00 0.25 H new ATOM 0 HG2 PRO A 13 -6.674 8.836 2.354 1.00 0.25 H new ATOM 0 HG3 PRO A 13 -8.056 8.851 3.431 1.00 0.25 H new ATOM 0 HD2 PRO A 13 -5.586 7.602 3.950 1.00 0.23 H new ATOM 0 HD3 PRO A 13 -7.066 7.349 4.855 1.00 0.23 H new ATOM 208 N LEU A 14 -5.195 5.432 1.009 1.00 0.18 N ATOM 209 CA LEU A 14 -4.184 5.365 -0.100 1.00 0.15 C ATOM 210 C LEU A 14 -3.167 4.247 0.162 1.00 0.16 C ATOM 211 O LEU A 14 -3.024 3.322 -0.618 1.00 0.18 O ATOM 212 CB LEU A 14 -3.489 6.729 -0.041 1.00 0.15 C ATOM 213 CG LEU A 14 -3.268 7.311 -1.436 1.00 0.22 C ATOM 214 CD1 LEU A 14 -2.357 6.390 -2.247 1.00 0.38 C ATOM 215 CD2 LEU A 14 -4.608 7.466 -2.157 1.00 0.37 C ATOM 0 H LEU A 14 -4.871 5.086 1.912 1.00 0.18 H new ATOM 0 HA LEU A 14 -4.637 5.154 -1.069 1.00 0.15 H new ATOM 0 HB2 LEU A 14 -4.091 7.419 0.550 1.00 0.15 H new ATOM 0 HB3 LEU A 14 -2.530 6.627 0.467 1.00 0.15 H new ATOM 0 HG LEU A 14 -2.797 8.289 -1.338 1.00 0.22 H new ATOM 0 HD11 LEU A 14 -2.204 6.812 -3.240 1.00 0.38 H new ATOM 0 HD12 LEU A 14 -1.396 6.293 -1.742 1.00 0.38 H new ATOM 0 HD13 LEU A 14 -2.820 5.408 -2.337 1.00 0.38 H new ATOM 0 HD21 LEU A 14 -4.441 7.882 -3.151 1.00 0.37 H new ATOM 0 HD22 LEU A 14 -5.087 6.491 -2.247 1.00 0.37 H new ATOM 0 HD23 LEU A 14 -5.252 8.136 -1.587 1.00 0.37 H new ATOM 227 N PHE A 15 -2.461 4.331 1.256 1.00 0.17 N ATOM 228 CA PHE A 15 -1.442 3.283 1.579 1.00 0.19 C ATOM 229 C PHE A 15 -2.095 1.908 1.680 1.00 0.20 C ATOM 230 O PHE A 15 -1.598 0.953 1.134 1.00 0.22 O ATOM 231 CB PHE A 15 -0.877 3.682 2.926 1.00 0.21 C ATOM 232 CG PHE A 15 0.514 4.252 2.755 1.00 0.25 C ATOM 233 CD1 PHE A 15 0.682 5.532 2.213 1.00 0.31 C ATOM 234 CD2 PHE A 15 1.632 3.502 3.137 1.00 0.42 C ATOM 235 CE1 PHE A 15 1.969 6.060 2.052 1.00 0.40 C ATOM 236 CE2 PHE A 15 2.919 4.030 2.975 1.00 0.49 C ATOM 237 CZ PHE A 15 3.088 5.310 2.432 1.00 0.44 C ATOM 0 H PHE A 15 -2.543 5.080 1.943 1.00 0.17 H new ATOM 0 HA PHE A 15 -0.675 3.218 0.807 1.00 0.19 H new ATOM 0 HB2 PHE A 15 -1.526 4.420 3.398 1.00 0.21 H new ATOM 0 HB3 PHE A 15 -0.845 2.816 3.587 1.00 0.21 H new ATOM 0 HD1 PHE A 15 -0.181 6.112 1.919 1.00 0.31 H new ATOM 0 HD2 PHE A 15 1.502 2.515 3.557 1.00 0.42 H new ATOM 0 HE1 PHE A 15 2.098 7.047 1.634 1.00 0.40 H new ATOM 0 HE2 PHE A 15 3.781 3.450 3.269 1.00 0.49 H new ATOM 0 HZ PHE A 15 4.080 5.718 2.307 1.00 0.44 H new ATOM 247 N LYS A 16 -3.211 1.801 2.362 1.00 0.21 N ATOM 248 CA LYS A 16 -3.903 0.473 2.478 1.00 0.23 C ATOM 249 C LYS A 16 -4.074 -0.170 1.093 1.00 0.22 C ATOM 250 O LYS A 16 -4.232 -1.369 0.969 1.00 0.24 O ATOM 251 CB LYS A 16 -5.262 0.787 3.116 1.00 0.25 C ATOM 252 CG LYS A 16 -6.372 0.855 2.051 1.00 0.25 C ATOM 253 CD LYS A 16 -6.101 2.020 1.090 1.00 0.23 C ATOM 254 CE LYS A 16 -7.418 2.670 0.662 1.00 0.26 C ATOM 255 NZ LYS A 16 -7.211 3.056 -0.772 1.00 0.25 N ATOM 0 H LYS A 16 -3.673 2.573 2.843 1.00 0.21 H new ATOM 0 HA LYS A 16 -3.333 -0.239 3.075 1.00 0.23 H new ATOM 0 HB2 LYS A 16 -5.507 0.022 3.853 1.00 0.25 H new ATOM 0 HB3 LYS A 16 -5.206 1.736 3.649 1.00 0.25 H new ATOM 0 HG2 LYS A 16 -6.415 -0.083 1.497 1.00 0.25 H new ATOM 0 HG3 LYS A 16 -7.342 0.986 2.531 1.00 0.25 H new ATOM 0 HD2 LYS A 16 -5.463 2.759 1.574 1.00 0.23 H new ATOM 0 HD3 LYS A 16 -5.563 1.660 0.213 1.00 0.23 H new ATOM 0 HE2 LYS A 16 -8.253 1.977 0.768 1.00 0.26 H new ATOM 0 HE3 LYS A 16 -7.646 3.541 1.276 1.00 0.26 H new ATOM 0 HZ1 LYS A 16 -8.133 3.221 -1.224 1.00 0.25 H new ATOM 0 HZ2 LYS A 16 -6.642 3.925 -0.819 1.00 0.25 H new ATOM 0 HZ3 LYS A 16 -6.714 2.290 -1.270 1.00 0.25 H new ATOM 269 N THR A 17 -4.023 0.620 0.054 1.00 0.21 N ATOM 270 CA THR A 17 -4.155 0.079 -1.317 1.00 0.21 C ATOM 271 C THR A 17 -2.780 -0.383 -1.736 1.00 0.21 C ATOM 272 O THR A 17 -2.601 -1.486 -2.210 1.00 0.23 O ATOM 273 CB THR A 17 -4.641 1.249 -2.168 1.00 0.20 C ATOM 274 OG1 THR A 17 -6.059 1.354 -2.054 1.00 0.24 O ATOM 275 CG2 THR A 17 -4.241 1.010 -3.619 1.00 0.21 C ATOM 0 H THR A 17 -3.893 1.630 0.105 1.00 0.21 H new ATOM 0 HA THR A 17 -4.846 -0.759 -1.410 1.00 0.21 H new ATOM 0 HB THR A 17 -4.189 2.179 -1.824 1.00 0.20 H new ATOM 0 HG1 THR A 17 -6.392 0.651 -1.458 1.00 0.24 H new ATOM 0 HG21 THR A 17 -4.585 1.842 -4.233 1.00 0.21 H new ATOM 0 HG22 THR A 17 -3.156 0.932 -3.689 1.00 0.21 H new ATOM 0 HG23 THR A 17 -4.695 0.085 -3.974 1.00 0.21 H new ATOM 283 N LEU A 18 -1.788 0.424 -1.464 1.00 0.21 N ATOM 284 CA LEU A 18 -0.405 -0.009 -1.744 1.00 0.23 C ATOM 285 C LEU A 18 -0.130 -1.179 -0.803 1.00 0.24 C ATOM 286 O LEU A 18 0.618 -2.090 -1.106 1.00 0.28 O ATOM 287 CB LEU A 18 0.484 1.194 -1.413 1.00 0.25 C ATOM 288 CG LEU A 18 1.784 1.092 -2.214 1.00 0.53 C ATOM 289 CD1 LEU A 18 2.617 -0.074 -1.680 1.00 0.93 C ATOM 290 CD2 LEU A 18 1.456 0.844 -3.690 1.00 0.84 C ATOM 0 H LEU A 18 -1.883 1.357 -1.063 1.00 0.21 H new ATOM 0 HA LEU A 18 -0.227 -0.323 -2.773 1.00 0.23 H new ATOM 0 HB2 LEU A 18 -0.034 2.122 -1.654 1.00 0.25 H new ATOM 0 HB3 LEU A 18 0.701 1.218 -0.345 1.00 0.25 H new ATOM 0 HG LEU A 18 2.346 2.021 -2.116 1.00 0.53 H new ATOM 0 HD11 LEU A 18 3.544 -0.149 -2.249 1.00 0.93 H new ATOM 0 HD12 LEU A 18 2.849 0.096 -0.629 1.00 0.93 H new ATOM 0 HD13 LEU A 18 2.053 -1.001 -1.782 1.00 0.93 H new ATOM 0 HD21 LEU A 18 2.382 0.771 -4.261 1.00 0.84 H new ATOM 0 HD22 LEU A 18 0.896 -0.086 -3.787 1.00 0.84 H new ATOM 0 HD23 LEU A 18 0.857 1.670 -4.073 1.00 0.84 H new ATOM 302 N LEU A 19 -0.799 -1.178 0.328 1.00 0.24 N ATOM 303 CA LEU A 19 -0.647 -2.300 1.286 1.00 0.27 C ATOM 304 C LEU A 19 -1.419 -3.483 0.726 1.00 0.27 C ATOM 305 O LEU A 19 -0.921 -4.586 0.673 1.00 0.29 O ATOM 306 CB LEU A 19 -1.270 -1.823 2.589 1.00 0.29 C ATOM 307 CG LEU A 19 -0.174 -1.428 3.584 1.00 0.32 C ATOM 308 CD1 LEU A 19 0.636 -0.253 3.033 1.00 0.35 C ATOM 309 CD2 LEU A 19 -0.822 -1.015 4.906 1.00 0.36 C ATOM 0 H LEU A 19 -1.443 -0.443 0.621 1.00 0.24 H new ATOM 0 HA LEU A 19 0.390 -2.596 1.446 1.00 0.27 H new ATOM 0 HB2 LEU A 19 -1.923 -0.971 2.398 1.00 0.29 H new ATOM 0 HB3 LEU A 19 -1.891 -2.612 3.014 1.00 0.29 H new ATOM 0 HG LEU A 19 0.490 -2.278 3.742 1.00 0.32 H new ATOM 0 HD11 LEU A 19 1.413 0.020 3.747 1.00 0.35 H new ATOM 0 HD12 LEU A 19 1.097 -0.540 2.088 1.00 0.35 H new ATOM 0 HD13 LEU A 19 -0.024 0.599 2.870 1.00 0.35 H new ATOM 0 HD21 LEU A 19 -0.047 -0.733 5.619 1.00 0.36 H new ATOM 0 HD22 LEU A 19 -1.486 -0.167 4.737 1.00 0.36 H new ATOM 0 HD23 LEU A 19 -1.396 -1.851 5.306 1.00 0.36 H new ATOM 321 N SER A 20 -2.623 -3.244 0.246 1.00 0.27 N ATOM 322 CA SER A 20 -3.389 -4.356 -0.379 1.00 0.27 C ATOM 323 C SER A 20 -2.557 -4.854 -1.554 1.00 0.27 C ATOM 324 O SER A 20 -2.497 -6.036 -1.838 1.00 0.27 O ATOM 325 CB SER A 20 -4.706 -3.744 -0.862 1.00 0.29 C ATOM 326 OG SER A 20 -5.469 -3.320 0.263 1.00 0.30 O ATOM 0 H SER A 20 -3.094 -2.340 0.263 1.00 0.27 H new ATOM 0 HA SER A 20 -3.592 -5.187 0.297 1.00 0.27 H new ATOM 0 HB2 SER A 20 -4.507 -2.898 -1.521 1.00 0.29 H new ATOM 0 HB3 SER A 20 -5.269 -4.475 -1.443 1.00 0.29 H new ATOM 0 HG SER A 20 -5.373 -2.351 0.377 1.00 0.30 H new ATOM 332 N ALA A 21 -1.868 -3.943 -2.213 1.00 0.27 N ATOM 333 CA ALA A 21 -0.993 -4.339 -3.335 1.00 0.27 C ATOM 334 C ALA A 21 0.135 -5.200 -2.797 1.00 0.25 C ATOM 335 O ALA A 21 0.432 -6.263 -3.314 1.00 0.27 O ATOM 336 CB ALA A 21 -0.453 -3.030 -3.899 1.00 0.29 C ATOM 0 H ALA A 21 -1.885 -2.944 -2.010 1.00 0.27 H new ATOM 0 HA ALA A 21 -1.513 -4.915 -4.101 1.00 0.27 H new ATOM 0 HB1 ALA A 21 0.208 -3.241 -4.739 1.00 0.29 H new ATOM 0 HB2 ALA A 21 -1.283 -2.410 -4.237 1.00 0.29 H new ATOM 0 HB3 ALA A 21 0.103 -2.502 -3.124 1.00 0.29 H new ATOM 342 N VAL A 22 0.732 -4.765 -1.731 1.00 0.25 N ATOM 343 CA VAL A 22 1.819 -5.556 -1.103 1.00 0.25 C ATOM 344 C VAL A 22 1.225 -6.839 -0.536 1.00 0.22 C ATOM 345 O VAL A 22 1.776 -7.910 -0.685 1.00 0.21 O ATOM 346 CB VAL A 22 2.338 -4.633 -0.020 1.00 0.28 C ATOM 347 CG1 VAL A 22 2.053 -5.208 1.373 1.00 0.32 C ATOM 348 CG2 VAL A 22 3.837 -4.454 -0.211 1.00 0.32 C ATOM 0 H VAL A 22 0.512 -3.886 -1.262 1.00 0.25 H new ATOM 0 HA VAL A 22 2.615 -5.863 -1.781 1.00 0.25 H new ATOM 0 HB VAL A 22 1.831 -3.671 -0.095 1.00 0.28 H new ATOM 0 HG11 VAL A 22 2.435 -4.527 2.133 1.00 0.32 H new ATOM 0 HG12 VAL A 22 0.978 -5.330 1.503 1.00 0.32 H new ATOM 0 HG13 VAL A 22 2.543 -6.176 1.474 1.00 0.32 H new ATOM 0 HG21 VAL A 22 4.226 -3.791 0.562 1.00 0.32 H new ATOM 0 HG22 VAL A 22 4.331 -5.423 -0.140 1.00 0.32 H new ATOM 0 HG23 VAL A 22 4.029 -4.019 -1.192 1.00 0.32 H new ATOM 358 N GLY A 23 0.067 -6.736 0.066 1.00 0.22 N ATOM 359 CA GLY A 23 -0.617 -7.950 0.599 1.00 0.22 C ATOM 360 C GLY A 23 -0.853 -8.906 -0.572 1.00 0.20 C ATOM 361 O GLY A 23 -1.039 -10.084 -0.399 1.00 0.19 O ATOM 0 H GLY A 23 -0.435 -5.860 0.211 1.00 0.22 H new ATOM 0 HA2 GLY A 23 -0.006 -8.428 1.365 1.00 0.22 H new ATOM 0 HA3 GLY A 23 -1.563 -7.680 1.069 1.00 0.22 H new ATOM 365 N SER A 24 -0.804 -8.395 -1.773 1.00 0.22 N ATOM 366 CA SER A 24 -0.983 -9.264 -2.973 1.00 0.21 C ATOM 367 C SER A 24 0.397 -9.642 -3.536 1.00 0.21 C ATOM 368 O SER A 24 0.559 -10.636 -4.200 1.00 0.21 O ATOM 369 CB SER A 24 -1.780 -8.413 -3.972 1.00 0.28 C ATOM 370 OG SER A 24 -0.889 -7.651 -4.785 1.00 0.32 O ATOM 0 H SER A 24 -0.647 -7.408 -1.976 1.00 0.22 H new ATOM 0 HA SER A 24 -1.504 -10.195 -2.751 1.00 0.21 H new ATOM 0 HB2 SER A 24 -2.397 -9.056 -4.599 1.00 0.28 H new ATOM 0 HB3 SER A 24 -2.456 -7.747 -3.436 1.00 0.28 H new ATOM 0 HG SER A 24 -0.418 -6.996 -4.229 1.00 0.32 H new ATOM 376 N ALA A 25 1.400 -8.869 -3.233 1.00 0.23 N ATOM 377 CA ALA A 25 2.778 -9.190 -3.722 1.00 0.27 C ATOM 378 C ALA A 25 3.505 -10.032 -2.672 1.00 0.25 C ATOM 379 O ALA A 25 4.421 -10.778 -2.971 1.00 0.30 O ATOM 380 CB ALA A 25 3.460 -7.831 -3.904 1.00 0.34 C ATOM 0 H ALA A 25 1.330 -8.024 -2.666 1.00 0.23 H new ATOM 0 HA ALA A 25 2.778 -9.762 -4.650 1.00 0.27 H new ATOM 0 HB1 ALA A 25 4.479 -7.980 -4.262 1.00 0.34 H new ATOM 0 HB2 ALA A 25 2.903 -7.239 -4.630 1.00 0.34 H new ATOM 0 HB3 ALA A 25 3.484 -7.305 -2.949 1.00 0.34 H new ATOM 386 N LEU A 26 3.082 -9.921 -1.446 1.00 0.21 N ATOM 387 CA LEU A 26 3.702 -10.699 -0.341 1.00 0.21 C ATOM 388 C LEU A 26 2.822 -11.903 -0.003 1.00 0.19 C ATOM 389 O LEU A 26 3.305 -12.961 0.344 1.00 0.26 O ATOM 390 CB LEU A 26 3.735 -9.721 0.835 1.00 0.20 C ATOM 391 CG LEU A 26 5.023 -9.922 1.637 1.00 0.28 C ATOM 392 CD1 LEU A 26 5.960 -8.737 1.406 1.00 0.51 C ATOM 393 CD2 LEU A 26 4.688 -10.017 3.125 1.00 0.52 C ATOM 0 H LEU A 26 2.317 -9.311 -1.158 1.00 0.21 H new ATOM 0 HA LEU A 26 4.691 -11.081 -0.592 1.00 0.21 H new ATOM 0 HB2 LEU A 26 3.679 -8.696 0.469 1.00 0.20 H new ATOM 0 HB3 LEU A 26 2.868 -9.879 1.476 1.00 0.20 H new ATOM 0 HG LEU A 26 5.510 -10.841 1.312 1.00 0.28 H new ATOM 0 HD11 LEU A 26 6.877 -8.881 1.978 1.00 0.51 H new ATOM 0 HD12 LEU A 26 6.201 -8.665 0.345 1.00 0.51 H new ATOM 0 HD13 LEU A 26 5.471 -7.818 1.730 1.00 0.51 H new ATOM 0 HD21 LEU A 26 5.605 -10.160 3.696 1.00 0.52 H new ATOM 0 HD22 LEU A 26 4.200 -9.097 3.447 1.00 0.52 H new ATOM 0 HD23 LEU A 26 4.020 -10.861 3.294 1.00 0.52 H new ATOM 405 N SER A 27 1.528 -11.735 -0.092 1.00 0.15 N ATOM 406 CA SER A 27 0.601 -12.853 0.235 1.00 0.17 C ATOM 407 C SER A 27 0.118 -13.574 -1.024 1.00 0.18 C ATOM 408 O SER A 27 -0.126 -14.765 -0.997 1.00 0.25 O ATOM 409 CB SER A 27 -0.561 -12.185 0.953 1.00 0.18 C ATOM 410 OG SER A 27 -0.914 -12.970 2.087 1.00 0.24 O ATOM 0 H SER A 27 1.074 -10.868 -0.378 1.00 0.15 H new ATOM 0 HA SER A 27 1.087 -13.617 0.842 1.00 0.17 H new ATOM 0 HB2 SER A 27 -0.284 -11.178 1.263 1.00 0.18 H new ATOM 0 HB3 SER A 27 -1.414 -12.088 0.281 1.00 0.18 H new ATOM 0 HG SER A 27 -1.874 -12.878 2.263 1.00 0.24 H new ATOM 416 N SER A 28 -0.012 -12.885 -2.131 1.00 0.15 N ATOM 417 CA SER A 28 -0.475 -13.583 -3.373 1.00 0.18 C ATOM 418 C SER A 28 0.714 -14.207 -4.126 1.00 0.22 C ATOM 419 O SER A 28 0.550 -14.775 -5.188 1.00 0.32 O ATOM 420 CB SER A 28 -1.155 -12.505 -4.213 1.00 0.20 C ATOM 421 OG SER A 28 -2.328 -13.045 -4.811 1.00 0.29 O ATOM 0 H SER A 28 0.178 -11.888 -2.230 1.00 0.15 H new ATOM 0 HA SER A 28 -1.156 -14.404 -3.148 1.00 0.18 H new ATOM 0 HB2 SER A 28 -1.412 -11.649 -3.589 1.00 0.20 H new ATOM 0 HB3 SER A 28 -0.473 -12.144 -4.983 1.00 0.20 H new ATOM 0 HG SER A 28 -2.768 -12.355 -5.350 1.00 0.29 H new ATOM 427 N SER A 29 1.905 -14.121 -3.575 1.00 0.25 N ATOM 428 CA SER A 29 3.099 -14.723 -4.244 1.00 0.31 C ATOM 429 C SER A 29 3.375 -16.117 -3.665 1.00 0.36 C ATOM 430 O SER A 29 3.593 -17.062 -4.396 1.00 0.42 O ATOM 431 CB SER A 29 4.264 -13.771 -3.952 1.00 0.35 C ATOM 432 OG SER A 29 4.118 -13.217 -2.649 1.00 0.33 O ATOM 0 H SER A 29 2.098 -13.657 -2.687 1.00 0.25 H new ATOM 0 HA SER A 29 2.950 -14.845 -5.317 1.00 0.31 H new ATOM 0 HB2 SER A 29 5.211 -14.306 -4.026 1.00 0.35 H new ATOM 0 HB3 SER A 29 4.290 -12.974 -4.695 1.00 0.35 H new ATOM 0 HG SER A 29 4.529 -12.327 -2.624 1.00 0.33 H new ATOM 438 N GLY A 30 3.356 -16.261 -2.355 1.00 0.37 N ATOM 439 CA GLY A 30 3.604 -17.604 -1.746 1.00 0.45 C ATOM 440 C GLY A 30 2.492 -17.924 -0.743 1.00 0.44 C ATOM 441 O GLY A 30 2.705 -18.648 0.208 1.00 0.52 O ATOM 0 H GLY A 30 3.180 -15.508 -1.689 1.00 0.37 H new ATOM 0 HA2 GLY A 30 3.637 -18.367 -2.524 1.00 0.45 H new ATOM 0 HA3 GLY A 30 4.573 -17.615 -1.247 1.00 0.45 H new ATOM 445 N GLY A 31 1.309 -17.385 -0.946 1.00 0.38 N ATOM 446 CA GLY A 31 0.177 -17.649 0.001 1.00 0.40 C ATOM 447 C GLY A 31 0.598 -17.272 1.423 1.00 0.40 C ATOM 448 O GLY A 31 0.546 -18.085 2.324 1.00 0.48 O ATOM 0 H GLY A 31 1.080 -16.773 -1.729 1.00 0.38 H new ATOM 0 HA2 GLY A 31 -0.699 -17.072 -0.294 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -0.106 -18.701 -0.038 1.00 0.40 H new ATOM 452 N GLN A 32 1.027 -16.050 1.629 1.00 0.33 N ATOM 453 CA GLN A 32 1.464 -15.634 2.998 1.00 0.35 C ATOM 454 C GLN A 32 0.278 -15.688 3.981 1.00 0.38 C ATOM 455 O GLN A 32 0.272 -16.466 4.916 1.00 0.46 O ATOM 456 CB GLN A 32 1.985 -14.196 2.855 1.00 0.29 C ATOM 457 CG GLN A 32 2.448 -13.659 4.220 1.00 0.34 C ATOM 458 CD GLN A 32 3.373 -14.668 4.907 1.00 0.44 C ATOM 459 OE1 GLN A 32 4.348 -15.108 4.337 1.00 0.51 O ATOM 460 NE2 GLN A 32 3.109 -15.050 6.121 1.00 0.55 N ATOM 0 H GLN A 32 1.093 -15.327 0.913 1.00 0.33 H new ATOM 0 HA GLN A 32 2.233 -16.298 3.393 1.00 0.35 H new ATOM 0 HB2 GLN A 32 2.813 -14.170 2.146 1.00 0.29 H new ATOM 0 HB3 GLN A 32 1.200 -13.556 2.452 1.00 0.29 H new ATOM 0 HG2 GLN A 32 2.969 -12.711 4.087 1.00 0.34 H new ATOM 0 HG3 GLN A 32 1.582 -13.461 4.852 1.00 0.34 H new ATOM 0 HE21 GLN A 32 2.290 -14.682 6.605 1.00 0.55 H new ATOM 0 HE22 GLN A 32 3.721 -15.717 6.590 1.00 0.55 H new ATOM 469 N GLU A 33 -0.720 -14.864 3.767 1.00 0.34 N ATOM 470 CA GLU A 33 -1.911 -14.853 4.675 1.00 0.41 C ATOM 471 C GLU A 33 -3.197 -14.562 3.879 1.00 0.45 C ATOM 472 O GLU A 33 -4.185 -15.236 4.123 1.00 0.54 O ATOM 473 CB GLU A 33 -1.629 -13.733 5.682 1.00 0.41 C ATOM 474 CG GLU A 33 -1.158 -14.343 7.010 1.00 0.51 C ATOM 475 CD GLU A 33 -0.039 -13.489 7.609 1.00 0.50 C ATOM 476 OE1 GLU A 33 -0.352 -12.556 8.329 1.00 0.56 O ATOM 477 OE2 GLU A 33 1.114 -13.788 7.341 1.00 0.57 O ATOM 478 OXT GLU A 33 -3.172 -13.672 3.038 1.00 0.47 O ATOM 0 H GLU A 33 -0.761 -14.195 2.998 1.00 0.34 H new ATOM 0 HA GLU A 33 -2.063 -15.814 5.166 1.00 0.41 H new ATOM 0 HB2 GLU A 33 -0.867 -13.060 5.289 1.00 0.41 H new ATOM 0 HB3 GLU A 33 -2.528 -13.138 5.842 1.00 0.41 H new ATOM 0 HG2 GLU A 33 -1.993 -14.405 7.708 1.00 0.51 H new ATOM 0 HG3 GLU A 33 -0.803 -15.361 6.847 1.00 0.51 H new TER 485 GLU A 33