USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 247 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 59:sc= 0.625 USER MOD Single : A 12 SER OG : rot -159:sc= -1.16! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 98:sc= 0.0557 USER MOD Single : A 28 SER OG : rot -35:sc= 0.482 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0241 USER MOD Single : A 32 GLN : amide:sc= -0.145 K(o=-0.15,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.008 -0.368 0.565 1.00 70.54 N ATOM 2 CA GLY A 1 1.720 -0.342 -0.700 1.00 13.42 C ATOM 3 C GLY A 1 1.520 -1.611 -1.504 1.00 41.45 C ATOM 4 O GLY A 1 2.447 -2.405 -1.665 1.00 1.11 O ATOM 0 H1 GLY A 1 1.177 0.522 1.077 1.00 70.54 H new ATOM 0 H2 GLY A 1 -0.011 -0.477 0.388 1.00 70.54 H new ATOM 0 H3 GLY A 1 1.347 -1.167 1.138 1.00 70.54 H new ATOM 0 HA2 GLY A 1 1.382 0.513 -1.286 1.00 13.42 H new ATOM 0 HA3 GLY A 1 2.784 -0.199 -0.512 1.00 13.42 H new ATOM 8 N PHE A 2 0.307 -1.804 -2.011 1.00 12.31 N ATOM 9 CA PHE A 2 -0.012 -2.987 -2.801 1.00 55.01 C ATOM 10 C PHE A 2 0.691 -2.943 -4.154 1.00 63.52 C ATOM 11 O PHE A 2 0.711 -3.932 -4.888 1.00 43.44 O ATOM 12 CB PHE A 2 -1.525 -3.098 -3.004 1.00 30.24 C ATOM 13 CG PHE A 2 -2.025 -4.514 -3.020 1.00 71.43 C ATOM 14 CD1 PHE A 2 -2.387 -5.149 -1.843 1.00 61.32 C ATOM 15 CD2 PHE A 2 -2.133 -5.211 -4.213 1.00 43.03 C ATOM 16 CE1 PHE A 2 -2.848 -6.452 -1.855 1.00 62.40 C ATOM 17 CE2 PHE A 2 -2.593 -6.514 -4.231 1.00 53.14 C ATOM 18 CZ PHE A 2 -2.950 -7.136 -3.051 1.00 11.22 C ATOM 0 H PHE A 2 -0.471 -1.156 -1.889 1.00 12.31 H new ATOM 0 HA PHE A 2 0.340 -3.863 -2.256 1.00 55.01 H new ATOM 0 HB2 PHE A 2 -2.031 -2.551 -2.209 1.00 30.24 H new ATOM 0 HB3 PHE A 2 -1.794 -2.615 -3.944 1.00 30.24 H new ATOM 0 HD1 PHE A 2 -2.308 -4.620 -0.905 1.00 61.32 H new ATOM 0 HD2 PHE A 2 -1.854 -4.730 -5.139 1.00 43.03 H new ATOM 0 HE1 PHE A 2 -3.128 -6.935 -0.930 1.00 62.40 H new ATOM 0 HE2 PHE A 2 -2.673 -7.046 -5.168 1.00 53.14 H new ATOM 0 HZ PHE A 2 -3.308 -8.155 -3.063 1.00 11.22 H new ATOM 28 N PHE A 3 1.268 -1.791 -4.478 1.00 14.51 N ATOM 29 CA PHE A 3 1.971 -1.616 -5.743 1.00 64.31 C ATOM 30 C PHE A 3 3.481 -1.568 -5.524 1.00 33.23 C ATOM 31 O PHE A 3 4.260 -1.723 -6.463 1.00 64.01 O ATOM 32 CB PHE A 3 1.505 -0.336 -6.438 1.00 52.25 C ATOM 33 CG PHE A 3 1.907 -0.258 -7.884 1.00 14.14 C ATOM 34 CD1 PHE A 3 1.178 -0.923 -8.856 1.00 35.20 C ATOM 35 CD2 PHE A 3 3.014 0.480 -8.270 1.00 12.44 C ATOM 36 CE1 PHE A 3 1.544 -0.853 -10.187 1.00 24.32 C ATOM 37 CE2 PHE A 3 3.385 0.554 -9.599 1.00 1.32 C ATOM 38 CZ PHE A 3 2.650 -0.114 -10.558 1.00 63.44 C ATOM 0 H PHE A 3 1.262 -0.964 -3.881 1.00 14.51 H new ATOM 0 HA PHE A 3 1.740 -2.471 -6.379 1.00 64.31 H new ATOM 0 HB2 PHE A 3 0.419 -0.268 -6.367 1.00 52.25 H new ATOM 0 HB3 PHE A 3 1.914 0.525 -5.909 1.00 52.25 H new ATOM 0 HD1 PHE A 3 0.313 -1.503 -8.570 1.00 35.20 H new ATOM 0 HD2 PHE A 3 3.594 1.003 -7.524 1.00 12.44 H new ATOM 0 HE1 PHE A 3 0.966 -1.375 -10.935 1.00 24.32 H new ATOM 0 HE2 PHE A 3 4.249 1.134 -9.887 1.00 1.32 H new ATOM 0 HZ PHE A 3 2.940 -0.059 -11.597 1.00 63.44 H new ATOM 48 N ALA A 4 3.885 -1.352 -4.276 1.00 54.12 N ATOM 49 CA ALA A 4 5.299 -1.285 -3.932 1.00 45.41 C ATOM 50 C ALA A 4 5.663 -2.342 -2.895 1.00 1.52 C ATOM 51 O ALA A 4 6.720 -2.271 -2.266 1.00 70.41 O ATOM 52 CB ALA A 4 5.653 0.104 -3.420 1.00 34.11 C ATOM 0 H ALA A 4 3.252 -1.221 -3.487 1.00 54.12 H new ATOM 0 HA ALA A 4 5.876 -1.486 -4.834 1.00 45.41 H new ATOM 0 HB1 ALA A 4 6.713 0.139 -3.167 1.00 34.11 H new ATOM 0 HB2 ALA A 4 5.440 0.842 -4.193 1.00 34.11 H new ATOM 0 HB3 ALA A 4 5.060 0.327 -2.533 1.00 34.11 H new ATOM 58 N LEU A 5 4.781 -3.320 -2.720 1.00 5.32 N ATOM 59 CA LEU A 5 5.009 -4.392 -1.757 1.00 65.03 C ATOM 60 C LEU A 5 5.936 -5.456 -2.337 1.00 5.33 C ATOM 61 O LEU A 5 6.450 -6.307 -1.611 1.00 24.24 O ATOM 62 CB LEU A 5 3.680 -5.027 -1.347 1.00 14.11 C ATOM 63 CG LEU A 5 3.772 -6.373 -0.627 1.00 3.43 C ATOM 64 CD1 LEU A 5 2.632 -6.525 0.368 1.00 23.22 C ATOM 65 CD2 LEU A 5 3.763 -7.516 -1.630 1.00 63.35 C ATOM 0 H LEU A 5 3.902 -3.393 -3.232 1.00 5.32 H new ATOM 0 HA LEU A 5 5.486 -3.961 -0.877 1.00 65.03 H new ATOM 0 HB2 LEU A 5 3.150 -4.327 -0.700 1.00 14.11 H new ATOM 0 HB3 LEU A 5 3.071 -5.157 -2.242 1.00 14.11 H new ATOM 0 HG LEU A 5 4.713 -6.406 -0.078 1.00 3.43 H new ATOM 0 HD11 LEU A 5 2.714 -7.489 0.871 1.00 23.22 H new ATOM 0 HD12 LEU A 5 2.684 -5.725 1.106 1.00 23.22 H new ATOM 0 HD13 LEU A 5 1.679 -6.471 -0.159 1.00 23.22 H new ATOM 0 HD21 LEU A 5 3.829 -8.466 -1.100 1.00 63.35 H new ATOM 0 HD22 LEU A 5 2.839 -7.486 -2.207 1.00 63.35 H new ATOM 0 HD23 LEU A 5 4.615 -7.416 -2.303 1.00 63.35 H new ATOM 77 N ILE A 6 6.147 -5.399 -3.647 1.00 61.24 N ATOM 78 CA ILE A 6 7.015 -6.356 -4.323 1.00 50.30 C ATOM 79 C ILE A 6 8.450 -6.247 -3.820 1.00 3.42 C ATOM 80 O ILE A 6 9.064 -7.228 -3.400 1.00 35.20 O ATOM 81 CB ILE A 6 7.001 -6.149 -5.849 1.00 52.51 C ATOM 82 CG1 ILE A 6 5.866 -6.955 -6.485 1.00 1.54 C ATOM 83 CG2 ILE A 6 8.341 -6.546 -6.450 1.00 11.50 C ATOM 84 CD1 ILE A 6 4.576 -6.908 -5.696 1.00 24.15 C ATOM 0 H ILE A 6 5.729 -4.701 -4.262 1.00 61.24 H new ATOM 0 HA ILE A 6 6.627 -7.349 -4.096 1.00 50.30 H new ATOM 0 HB ILE A 6 6.831 -5.092 -6.056 1.00 52.51 H new ATOM 0 HG12 ILE A 6 5.682 -6.577 -7.490 1.00 1.54 H new ATOM 0 HG13 ILE A 6 6.182 -7.993 -6.588 1.00 1.54 H new ATOM 0 HG21 ILE A 6 8.315 -6.394 -7.529 1.00 11.50 H new ATOM 0 HG22 ILE A 6 9.131 -5.933 -6.016 1.00 11.50 H new ATOM 0 HG23 ILE A 6 8.539 -7.596 -6.236 1.00 11.50 H new ATOM 0 HD11 ILE A 6 3.816 -7.501 -6.205 1.00 24.15 H new ATOM 0 HD12 ILE A 6 4.745 -7.314 -4.699 1.00 24.15 H new ATOM 0 HD13 ILE A 6 4.237 -5.875 -5.615 1.00 24.15 H new ATOM 96 N PRO A 7 9.000 -5.024 -3.860 1.00 42.13 N ATOM 97 CA PRO A 7 10.369 -4.756 -3.410 1.00 23.30 C ATOM 98 C PRO A 7 10.516 -4.879 -1.897 1.00 64.32 C ATOM 99 O PRO A 7 11.604 -5.154 -1.389 1.00 14.11 O ATOM 100 CB PRO A 7 10.613 -3.312 -3.855 1.00 62.22 C ATOM 101 CG PRO A 7 9.256 -2.703 -3.926 1.00 75.11 C ATOM 102 CD PRO A 7 8.327 -3.808 -4.348 1.00 64.34 C ATOM 0 HA PRO A 7 11.081 -5.470 -3.824 1.00 23.30 H new ATOM 0 HB2 PRO A 7 11.248 -2.781 -3.146 1.00 62.22 H new ATOM 0 HB3 PRO A 7 11.115 -3.275 -4.822 1.00 62.22 H new ATOM 0 HG2 PRO A 7 8.961 -2.293 -2.960 1.00 75.11 H new ATOM 0 HG3 PRO A 7 9.234 -1.881 -4.641 1.00 75.11 H new ATOM 0 HD2 PRO A 7 7.337 -3.692 -3.906 1.00 64.34 H new ATOM 0 HD3 PRO A 7 8.193 -3.829 -5.430 1.00 64.34 H new ATOM 110 N LYS A 8 9.416 -4.675 -1.182 1.00 15.12 N ATOM 111 CA LYS A 8 9.421 -4.765 0.273 1.00 14.45 C ATOM 112 C LYS A 8 9.233 -6.208 0.730 1.00 4.23 C ATOM 113 O LYS A 8 9.600 -6.566 1.850 1.00 35.40 O ATOM 114 CB LYS A 8 8.316 -3.885 0.863 1.00 1.50 C ATOM 115 CG LYS A 8 7.674 -4.468 2.110 1.00 40.12 C ATOM 116 CD LYS A 8 6.706 -3.487 2.750 1.00 5.40 C ATOM 117 CE LYS A 8 7.432 -2.270 3.305 1.00 71.23 C ATOM 118 NZ LYS A 8 6.686 -1.646 4.432 1.00 12.11 N ATOM 0 H LYS A 8 8.508 -4.446 -1.587 1.00 15.12 H new ATOM 0 HA LYS A 8 10.389 -4.412 0.630 1.00 14.45 H new ATOM 0 HB2 LYS A 8 8.732 -2.906 1.102 1.00 1.50 H new ATOM 0 HB3 LYS A 8 7.546 -3.728 0.108 1.00 1.50 H new ATOM 0 HG2 LYS A 8 7.146 -5.386 1.853 1.00 40.12 H new ATOM 0 HG3 LYS A 8 8.449 -4.736 2.828 1.00 40.12 H new ATOM 0 HD2 LYS A 8 5.969 -3.168 2.013 1.00 5.40 H new ATOM 0 HD3 LYS A 8 6.160 -3.984 3.552 1.00 5.40 H new ATOM 0 HE2 LYS A 8 8.425 -2.563 3.645 1.00 71.23 H new ATOM 0 HE3 LYS A 8 7.571 -1.536 2.511 1.00 71.23 H new ATOM 0 HZ1 LYS A 8 7.213 -0.821 4.782 1.00 12.11 H new ATOM 0 HZ2 LYS A 8 5.748 -1.343 4.102 1.00 12.11 H new ATOM 0 HZ3 LYS A 8 6.576 -2.338 5.201 1.00 12.11 H new ATOM 132 N ILE A 9 8.663 -7.031 -0.143 1.00 42.11 N ATOM 133 CA ILE A 9 8.431 -8.435 0.171 1.00 73.23 C ATOM 134 C ILE A 9 9.739 -9.152 0.484 1.00 23.42 C ATOM 135 O ILE A 9 9.792 -10.013 1.364 1.00 50.51 O ATOM 136 CB ILE A 9 7.725 -9.162 -0.990 1.00 2.15 C ATOM 137 CG1 ILE A 9 6.662 -10.120 -0.449 1.00 24.53 C ATOM 138 CG2 ILE A 9 8.740 -9.912 -1.839 1.00 73.25 C ATOM 139 CD1 ILE A 9 7.240 -11.317 0.274 1.00 33.31 C ATOM 0 H ILE A 9 8.353 -6.750 -1.073 1.00 42.11 H new ATOM 0 HA ILE A 9 7.787 -8.459 1.050 1.00 73.23 H new ATOM 0 HB ILE A 9 7.232 -8.420 -1.619 1.00 2.15 H new ATOM 0 HG12 ILE A 9 6.007 -9.576 0.231 1.00 24.53 H new ATOM 0 HG13 ILE A 9 6.044 -10.469 -1.276 1.00 24.53 H new ATOM 0 HG21 ILE A 9 8.227 -10.421 -2.655 1.00 73.25 H new ATOM 0 HG22 ILE A 9 9.463 -9.207 -2.249 1.00 73.25 H new ATOM 0 HG23 ILE A 9 9.258 -10.647 -1.222 1.00 73.25 H new ATOM 0 HD11 ILE A 9 6.430 -11.953 0.631 1.00 33.31 H new ATOM 0 HD12 ILE A 9 7.873 -11.884 -0.409 1.00 33.31 H new ATOM 0 HD13 ILE A 9 7.835 -10.978 1.122 1.00 33.31 H new ATOM 151 N ILE A 10 10.793 -8.792 -0.240 1.00 5.44 N ATOM 152 CA ILE A 10 12.103 -9.399 -0.036 1.00 50.44 C ATOM 153 C ILE A 10 12.946 -8.576 0.932 1.00 41.11 C ATOM 154 O ILE A 10 13.910 -9.076 1.511 1.00 21.13 O ATOM 155 CB ILE A 10 12.867 -9.548 -1.365 1.00 53.35 C ATOM 156 CG1 ILE A 10 12.055 -10.387 -2.354 1.00 72.20 C ATOM 157 CG2 ILE A 10 14.231 -10.176 -1.125 1.00 3.24 C ATOM 158 CD1 ILE A 10 11.603 -11.716 -1.790 1.00 13.23 C ATOM 0 H ILE A 10 10.766 -8.083 -0.973 1.00 5.44 H new ATOM 0 HA ILE A 10 11.930 -10.388 0.388 1.00 50.44 H new ATOM 0 HB ILE A 10 13.016 -8.557 -1.794 1.00 53.35 H new ATOM 0 HG12 ILE A 10 11.180 -9.818 -2.668 1.00 72.20 H new ATOM 0 HG13 ILE A 10 12.656 -10.565 -3.246 1.00 72.20 H new ATOM 0 HG21 ILE A 10 14.758 -10.274 -2.074 1.00 3.24 H new ATOM 0 HG22 ILE A 10 14.810 -9.543 -0.452 1.00 3.24 H new ATOM 0 HG23 ILE A 10 14.104 -11.161 -0.677 1.00 3.24 H new ATOM 0 HD11 ILE A 10 11.033 -12.257 -2.546 1.00 13.23 H new ATOM 0 HD12 ILE A 10 12.474 -12.304 -1.502 1.00 13.23 H new ATOM 0 HD13 ILE A 10 10.975 -11.546 -0.915 1.00 13.23 H new ATOM 170 N SER A 11 12.575 -7.311 1.104 1.00 71.21 N ATOM 171 CA SER A 11 13.298 -6.418 2.001 1.00 0.40 C ATOM 172 C SER A 11 13.497 -7.065 3.368 1.00 12.43 C ATOM 173 O SER A 11 14.553 -6.925 3.986 1.00 74.44 O ATOM 174 CB SER A 11 12.544 -5.095 2.155 1.00 61.23 C ATOM 175 OG SER A 11 12.710 -4.278 1.009 1.00 14.30 O ATOM 0 H SER A 11 11.778 -6.882 0.634 1.00 71.21 H new ATOM 0 HA SER A 11 14.278 -6.221 1.566 1.00 0.40 H new ATOM 0 HB2 SER A 11 11.484 -5.293 2.314 1.00 61.23 H new ATOM 0 HB3 SER A 11 12.906 -4.567 3.037 1.00 61.23 H new ATOM 0 HG SER A 11 12.376 -4.751 0.219 1.00 14.30 H new ATOM 181 N SER A 12 12.473 -7.773 3.835 1.00 4.43 N ATOM 182 CA SER A 12 12.533 -8.439 5.131 1.00 13.42 C ATOM 183 C SER A 12 13.107 -9.845 4.993 1.00 24.23 C ATOM 184 O SER A 12 14.217 -10.137 5.440 1.00 11.33 O ATOM 185 CB SER A 12 11.139 -8.504 5.759 1.00 60.21 C ATOM 186 OG SER A 12 10.975 -9.692 6.515 1.00 44.25 O ATOM 0 H SER A 12 11.593 -7.900 3.336 1.00 4.43 H new ATOM 0 HA SER A 12 13.190 -7.860 5.780 1.00 13.42 H new ATOM 0 HB2 SER A 12 10.985 -7.637 6.401 1.00 60.21 H new ATOM 0 HB3 SER A 12 10.382 -8.460 4.976 1.00 60.21 H new ATOM 0 HG SER A 12 10.020 -9.881 6.624 1.00 44.25 H new ATOM 192 N PRO A 13 12.335 -10.740 4.359 1.00 12.41 N ATOM 193 CA PRO A 13 12.745 -12.131 4.146 1.00 4.44 C ATOM 194 C PRO A 13 13.883 -12.252 3.138 1.00 53.42 C ATOM 195 O PRO A 13 14.443 -11.248 2.695 1.00 0.12 O ATOM 196 CB PRO A 13 11.478 -12.796 3.605 1.00 14.10 C ATOM 197 CG PRO A 13 10.705 -11.686 2.980 1.00 60.24 C ATOM 198 CD PRO A 13 11.001 -10.462 3.800 1.00 0.44 C ATOM 0 HA PRO A 13 13.125 -12.588 5.060 1.00 4.44 H new ATOM 0 HB2 PRO A 13 11.718 -13.571 2.877 1.00 14.10 H new ATOM 0 HB3 PRO A 13 10.910 -13.274 4.403 1.00 14.10 H new ATOM 0 HG2 PRO A 13 11.001 -11.541 1.941 1.00 60.24 H new ATOM 0 HG3 PRO A 13 9.637 -11.906 2.979 1.00 60.24 H new ATOM 0 HD2 PRO A 13 11.002 -9.559 3.189 1.00 0.44 H new ATOM 0 HD3 PRO A 13 10.259 -10.315 4.585 1.00 0.44 H new ATOM 206 N LEU A 14 14.219 -13.485 2.778 1.00 60.23 N ATOM 207 CA LEU A 14 15.290 -13.737 1.820 1.00 60.51 C ATOM 208 C LEU A 14 14.864 -14.776 0.787 1.00 15.30 C ATOM 209 O LEU A 14 15.680 -15.563 0.309 1.00 45.35 O ATOM 210 CB LEU A 14 16.550 -14.212 2.547 1.00 74.03 C ATOM 211 CG LEU A 14 16.383 -15.435 3.449 1.00 1.15 C ATOM 212 CD1 LEU A 14 16.327 -16.708 2.619 1.00 14.31 C ATOM 213 CD2 LEU A 14 17.515 -15.507 4.464 1.00 64.34 C ATOM 0 H LEU A 14 13.766 -14.326 3.135 1.00 60.23 H new ATOM 0 HA LEU A 14 15.507 -12.803 1.301 1.00 60.51 H new ATOM 0 HB2 LEU A 14 17.313 -14.437 1.801 1.00 74.03 H new ATOM 0 HB3 LEU A 14 16.929 -13.388 3.152 1.00 74.03 H new ATOM 0 HG LEU A 14 15.442 -15.338 3.990 1.00 1.15 H new ATOM 0 HD11 LEU A 14 16.208 -17.568 3.279 1.00 14.31 H new ATOM 0 HD12 LEU A 14 15.482 -16.658 1.932 1.00 14.31 H new ATOM 0 HD13 LEU A 14 17.251 -16.812 2.050 1.00 14.31 H new ATOM 0 HD21 LEU A 14 17.380 -16.384 5.098 1.00 64.34 H new ATOM 0 HD22 LEU A 14 18.469 -15.581 3.941 1.00 64.34 H new ATOM 0 HD23 LEU A 14 17.508 -14.609 5.081 1.00 64.34 H new ATOM 225 N PHE A 15 13.579 -14.770 0.446 1.00 61.40 N ATOM 226 CA PHE A 15 13.044 -15.711 -0.532 1.00 11.15 C ATOM 227 C PHE A 15 13.159 -15.150 -1.946 1.00 0.22 C ATOM 228 O PHE A 15 12.588 -15.695 -2.891 1.00 44.30 O ATOM 229 CB PHE A 15 11.581 -16.031 -0.215 1.00 44.12 C ATOM 230 CG PHE A 15 10.625 -15.581 -1.282 1.00 50.13 C ATOM 231 CD1 PHE A 15 10.113 -14.294 -1.274 1.00 14.52 C ATOM 232 CD2 PHE A 15 10.239 -16.445 -2.294 1.00 53.01 C ATOM 233 CE1 PHE A 15 9.232 -13.877 -2.254 1.00 72.42 C ATOM 234 CE2 PHE A 15 9.358 -16.034 -3.278 1.00 24.35 C ATOM 235 CZ PHE A 15 8.855 -14.748 -3.258 1.00 22.31 C ATOM 0 H PHE A 15 12.890 -14.125 0.832 1.00 61.40 H new ATOM 0 HA PHE A 15 13.630 -16.628 -0.476 1.00 11.15 H new ATOM 0 HB2 PHE A 15 11.475 -17.107 -0.073 1.00 44.12 H new ATOM 0 HB3 PHE A 15 11.310 -15.557 0.728 1.00 44.12 H new ATOM 0 HD1 PHE A 15 10.406 -13.608 -0.493 1.00 14.52 H new ATOM 0 HD2 PHE A 15 10.631 -17.451 -2.315 1.00 53.01 H new ATOM 0 HE1 PHE A 15 8.839 -12.871 -2.235 1.00 72.42 H new ATOM 0 HE2 PHE A 15 9.064 -16.718 -4.061 1.00 24.35 H new ATOM 0 HZ PHE A 15 8.168 -14.424 -4.026 1.00 22.31 H new ATOM 245 N LYS A 16 13.901 -14.056 -2.083 1.00 61.23 N ATOM 246 CA LYS A 16 14.093 -13.420 -3.381 1.00 3.41 C ATOM 247 C LYS A 16 14.400 -14.457 -4.456 1.00 24.31 C ATOM 248 O LYS A 16 14.070 -14.270 -5.627 1.00 43.25 O ATOM 249 CB LYS A 16 15.228 -12.396 -3.307 1.00 2.45 C ATOM 250 CG LYS A 16 16.174 -12.620 -2.140 1.00 24.12 C ATOM 251 CD LYS A 16 16.836 -13.986 -2.213 1.00 41.03 C ATOM 252 CE LYS A 16 18.210 -13.976 -1.561 1.00 1.50 C ATOM 253 NZ LYS A 16 19.015 -15.168 -1.945 1.00 4.22 N ATOM 0 H LYS A 16 14.379 -13.591 -1.311 1.00 61.23 H new ATOM 0 HA LYS A 16 13.167 -12.910 -3.647 1.00 3.41 H new ATOM 0 HB2 LYS A 16 15.797 -12.429 -4.236 1.00 2.45 H new ATOM 0 HB3 LYS A 16 14.800 -11.397 -3.230 1.00 2.45 H new ATOM 0 HG2 LYS A 16 16.939 -11.844 -2.136 1.00 24.12 H new ATOM 0 HG3 LYS A 16 15.625 -12.530 -1.203 1.00 24.12 H new ATOM 0 HD2 LYS A 16 16.204 -14.724 -1.720 1.00 41.03 H new ATOM 0 HD3 LYS A 16 16.929 -14.291 -3.255 1.00 41.03 H new ATOM 0 HE2 LYS A 16 18.742 -13.070 -1.850 1.00 1.50 H new ATOM 0 HE3 LYS A 16 18.097 -13.948 -0.477 1.00 1.50 H new ATOM 0 HZ1 LYS A 16 19.944 -15.124 -1.480 1.00 4.22 H new ATOM 0 HZ2 LYS A 16 18.519 -16.032 -1.647 1.00 4.22 H new ATOM 0 HZ3 LYS A 16 19.144 -15.182 -2.977 1.00 4.22 H new ATOM 267 N THR A 17 15.033 -15.554 -4.050 1.00 43.22 N ATOM 268 CA THR A 17 15.384 -16.621 -4.978 1.00 63.32 C ATOM 269 C THR A 17 14.145 -17.179 -5.669 1.00 21.01 C ATOM 270 O THR A 17 14.146 -17.407 -6.879 1.00 61.33 O ATOM 271 CB THR A 17 16.119 -17.770 -4.262 1.00 3.35 C ATOM 272 OG1 THR A 17 16.773 -18.608 -5.221 1.00 52.44 O ATOM 273 CG2 THR A 17 15.150 -18.599 -3.433 1.00 73.34 C ATOM 0 H THR A 17 15.313 -15.726 -3.084 1.00 43.22 H new ATOM 0 HA THR A 17 16.048 -16.184 -5.724 1.00 63.32 H new ATOM 0 HB THR A 17 16.863 -17.335 -3.595 1.00 3.35 H new ATOM 0 HG1 THR A 17 17.239 -19.335 -4.757 1.00 52.44 H new ATOM 0 HG21 THR A 17 15.692 -19.404 -2.937 1.00 73.34 H new ATOM 0 HG22 THR A 17 14.677 -17.964 -2.684 1.00 73.34 H new ATOM 0 HG23 THR A 17 14.385 -19.023 -4.084 1.00 73.34 H new ATOM 281 N LEU A 18 13.089 -17.396 -4.893 1.00 73.13 N ATOM 282 CA LEU A 18 11.841 -17.927 -5.431 1.00 52.12 C ATOM 283 C LEU A 18 10.931 -16.800 -5.909 1.00 52.11 C ATOM 284 O LEU A 18 9.952 -17.036 -6.618 1.00 71.45 O ATOM 285 CB LEU A 18 11.122 -18.764 -4.372 1.00 75.33 C ATOM 286 CG LEU A 18 10.927 -20.244 -4.705 1.00 24.11 C ATOM 287 CD1 LEU A 18 10.645 -21.043 -3.442 1.00 5.44 C ATOM 288 CD2 LEU A 18 9.801 -20.421 -5.712 1.00 72.04 C ATOM 0 H LEU A 18 13.072 -17.213 -3.890 1.00 73.13 H new ATOM 0 HA LEU A 18 12.082 -18.561 -6.284 1.00 52.12 H new ATOM 0 HB2 LEU A 18 11.682 -18.693 -3.440 1.00 75.33 H new ATOM 0 HB3 LEU A 18 10.143 -18.321 -4.191 1.00 75.33 H new ATOM 0 HG LEU A 18 11.848 -20.620 -5.150 1.00 24.11 H new ATOM 0 HD11 LEU A 18 10.509 -22.094 -3.699 1.00 5.44 H new ATOM 0 HD12 LEU A 18 11.484 -20.943 -2.753 1.00 5.44 H new ATOM 0 HD13 LEU A 18 9.739 -20.665 -2.967 1.00 5.44 H new ATOM 0 HD21 LEU A 18 9.677 -21.480 -5.937 1.00 72.04 H new ATOM 0 HD22 LEU A 18 8.874 -20.028 -5.294 1.00 72.04 H new ATOM 0 HD23 LEU A 18 10.044 -19.882 -6.628 1.00 72.04 H new ATOM 300 N LEU A 19 11.261 -15.574 -5.518 1.00 71.01 N ATOM 301 CA LEU A 19 10.475 -14.409 -5.908 1.00 53.24 C ATOM 302 C LEU A 19 10.336 -14.329 -7.425 1.00 53.03 C ATOM 303 O LEU A 19 9.265 -14.016 -7.945 1.00 35.11 O ATOM 304 CB LEU A 19 11.123 -13.130 -5.376 1.00 44.23 C ATOM 305 CG LEU A 19 10.319 -11.842 -5.561 1.00 23.41 C ATOM 306 CD1 LEU A 19 9.177 -11.778 -4.559 1.00 22.11 C ATOM 307 CD2 LEU A 19 11.222 -10.625 -5.422 1.00 61.23 C ATOM 0 H LEU A 19 12.068 -15.361 -4.931 1.00 71.01 H new ATOM 0 HA LEU A 19 9.480 -14.512 -5.475 1.00 53.24 H new ATOM 0 HB2 LEU A 19 11.320 -13.262 -4.312 1.00 44.23 H new ATOM 0 HB3 LEU A 19 12.089 -13.005 -5.866 1.00 44.23 H new ATOM 0 HG LEU A 19 9.895 -11.842 -6.565 1.00 23.41 H new ATOM 0 HD11 LEU A 19 8.616 -10.855 -4.705 1.00 22.11 H new ATOM 0 HD12 LEU A 19 8.516 -12.632 -4.706 1.00 22.11 H new ATOM 0 HD13 LEU A 19 9.580 -11.801 -3.546 1.00 22.11 H new ATOM 0 HD21 LEU A 19 10.633 -9.718 -5.557 1.00 61.23 H new ATOM 0 HD22 LEU A 19 11.675 -10.620 -4.431 1.00 61.23 H new ATOM 0 HD23 LEU A 19 12.005 -10.665 -6.179 1.00 61.23 H new ATOM 319 N SER A 20 11.425 -14.616 -8.130 1.00 64.12 N ATOM 320 CA SER A 20 11.426 -14.575 -9.588 1.00 34.31 C ATOM 321 C SER A 20 10.526 -15.666 -10.162 1.00 3.10 C ATOM 322 O SER A 20 10.058 -15.566 -11.296 1.00 30.44 O ATOM 323 CB SER A 20 12.849 -14.738 -10.123 1.00 64.15 C ATOM 324 OG SER A 20 13.540 -13.501 -10.120 1.00 2.22 O ATOM 0 H SER A 20 12.319 -14.880 -7.715 1.00 64.12 H new ATOM 0 HA SER A 20 11.038 -13.606 -9.900 1.00 34.31 H new ATOM 0 HB2 SER A 20 13.390 -15.462 -9.513 1.00 64.15 H new ATOM 0 HB3 SER A 20 12.816 -15.137 -11.137 1.00 64.15 H new ATOM 0 HG SER A 20 14.448 -13.633 -10.465 1.00 2.22 H new ATOM 330 N ALA A 21 10.290 -16.707 -9.370 1.00 52.31 N ATOM 331 CA ALA A 21 9.446 -17.815 -9.797 1.00 74.44 C ATOM 332 C ALA A 21 7.979 -17.543 -9.480 1.00 42.35 C ATOM 333 O ALA A 21 7.098 -17.802 -10.300 1.00 52.41 O ATOM 334 CB ALA A 21 9.899 -19.109 -9.137 1.00 13.13 C ATOM 0 H ALA A 21 10.672 -16.806 -8.429 1.00 52.31 H new ATOM 0 HA ALA A 21 9.544 -17.917 -10.878 1.00 74.44 H new ATOM 0 HB1 ALA A 21 9.259 -19.928 -9.465 1.00 13.13 H new ATOM 0 HB2 ALA A 21 10.931 -19.319 -9.418 1.00 13.13 H new ATOM 0 HB3 ALA A 21 9.832 -19.008 -8.054 1.00 13.13 H new ATOM 340 N VAL A 22 7.724 -17.019 -8.286 1.00 2.04 N ATOM 341 CA VAL A 22 6.364 -16.711 -7.860 1.00 40.24 C ATOM 342 C VAL A 22 5.886 -15.393 -8.459 1.00 43.24 C ATOM 343 O VAL A 22 4.690 -15.188 -8.660 1.00 41.45 O ATOM 344 CB VAL A 22 6.260 -16.632 -6.326 1.00 30.13 C ATOM 345 CG1 VAL A 22 4.843 -16.274 -5.904 1.00 70.30 C ATOM 346 CG2 VAL A 22 6.697 -17.945 -5.694 1.00 64.34 C ATOM 0 H VAL A 22 8.442 -16.799 -7.596 1.00 2.04 H new ATOM 0 HA VAL A 22 5.729 -17.522 -8.218 1.00 40.24 H new ATOM 0 HB VAL A 22 6.928 -15.846 -5.974 1.00 30.13 H new ATOM 0 HG11 VAL A 22 4.789 -16.223 -4.817 1.00 70.30 H new ATOM 0 HG12 VAL A 22 4.571 -15.307 -6.327 1.00 70.30 H new ATOM 0 HG13 VAL A 22 4.152 -17.035 -6.266 1.00 70.30 H new ATOM 0 HG21 VAL A 22 6.617 -17.871 -4.609 1.00 64.34 H new ATOM 0 HG22 VAL A 22 6.057 -18.752 -6.051 1.00 64.34 H new ATOM 0 HG23 VAL A 22 7.731 -18.154 -5.968 1.00 64.34 H new ATOM 356 N GLY A 23 6.831 -14.501 -8.744 1.00 31.15 N ATOM 357 CA GLY A 23 6.487 -13.213 -9.318 1.00 31.45 C ATOM 358 C GLY A 23 6.079 -13.318 -10.774 1.00 23.03 C ATOM 359 O GLY A 23 5.330 -12.481 -11.277 1.00 44.14 O ATOM 0 H GLY A 23 7.828 -14.648 -8.588 1.00 31.15 H new ATOM 0 HA2 GLY A 23 5.672 -12.770 -8.746 1.00 31.45 H new ATOM 0 HA3 GLY A 23 7.340 -12.540 -9.230 1.00 31.45 H new ATOM 363 N SER A 24 6.574 -14.348 -11.453 1.00 3.13 N ATOM 364 CA SER A 24 6.262 -14.556 -12.862 1.00 14.13 C ATOM 365 C SER A 24 4.894 -15.213 -13.023 1.00 41.35 C ATOM 366 O SER A 24 4.187 -14.967 -14.000 1.00 60.23 O ATOM 367 CB SER A 24 7.337 -15.421 -13.522 1.00 52.23 C ATOM 368 OG SER A 24 7.102 -15.551 -14.914 1.00 25.32 O ATOM 0 H SER A 24 7.193 -15.052 -11.050 1.00 3.13 H new ATOM 0 HA SER A 24 6.239 -13.583 -13.352 1.00 14.13 H new ATOM 0 HB2 SER A 24 8.319 -14.977 -13.355 1.00 52.23 H new ATOM 0 HB3 SER A 24 7.350 -16.407 -13.058 1.00 52.23 H new ATOM 0 HG SER A 24 7.803 -16.107 -15.314 1.00 25.32 H new ATOM 374 N ALA A 25 4.529 -16.049 -12.058 1.00 34.43 N ATOM 375 CA ALA A 25 3.246 -16.741 -12.091 1.00 12.33 C ATOM 376 C ALA A 25 2.134 -15.861 -11.530 1.00 34.24 C ATOM 377 O ALA A 25 0.975 -15.974 -11.933 1.00 44.14 O ATOM 378 CB ALA A 25 3.330 -18.047 -11.315 1.00 62.14 C ATOM 0 H ALA A 25 5.103 -16.264 -11.243 1.00 34.43 H new ATOM 0 HA ALA A 25 3.008 -16.964 -13.131 1.00 12.33 H new ATOM 0 HB1 ALA A 25 2.365 -18.553 -11.348 1.00 62.14 H new ATOM 0 HB2 ALA A 25 4.091 -18.687 -11.762 1.00 62.14 H new ATOM 0 HB3 ALA A 25 3.595 -17.838 -10.278 1.00 62.14 H new ATOM 384 N LEU A 26 2.492 -14.986 -10.596 1.00 72.24 N ATOM 385 CA LEU A 26 1.523 -14.087 -9.979 1.00 23.04 C ATOM 386 C LEU A 26 1.167 -12.941 -10.920 1.00 35.10 C ATOM 387 O LEU A 26 0.100 -12.338 -10.804 1.00 33.14 O ATOM 388 CB LEU A 26 2.079 -13.530 -8.667 1.00 21.32 C ATOM 389 CG LEU A 26 1.138 -12.629 -7.868 1.00 15.42 C ATOM 390 CD1 LEU A 26 1.181 -11.205 -8.402 1.00 33.33 C ATOM 391 CD2 LEU A 26 -0.283 -13.172 -7.908 1.00 32.31 C ATOM 0 H LEU A 26 3.446 -14.880 -10.250 1.00 72.24 H new ATOM 0 HA LEU A 26 0.617 -14.656 -9.771 1.00 23.04 H new ATOM 0 HB2 LEU A 26 2.371 -14.368 -8.034 1.00 21.32 H new ATOM 0 HB3 LEU A 26 2.986 -12.968 -8.890 1.00 21.32 H new ATOM 0 HG LEU A 26 1.472 -12.617 -6.831 1.00 15.42 H new ATOM 0 HD11 LEU A 26 0.505 -10.578 -7.821 1.00 33.33 H new ATOM 0 HD12 LEU A 26 2.196 -10.816 -8.321 1.00 33.33 H new ATOM 0 HD13 LEU A 26 0.873 -11.199 -9.448 1.00 33.33 H new ATOM 0 HD21 LEU A 26 -0.939 -12.518 -7.334 1.00 32.31 H new ATOM 0 HD22 LEU A 26 -0.627 -13.215 -8.941 1.00 32.31 H new ATOM 0 HD23 LEU A 26 -0.302 -14.173 -7.478 1.00 32.31 H new ATOM 403 N SER A 27 2.066 -12.647 -11.854 1.00 33.32 N ATOM 404 CA SER A 27 1.847 -11.573 -12.815 1.00 13.43 C ATOM 405 C SER A 27 1.371 -12.129 -14.153 1.00 71.32 C ATOM 406 O SER A 27 1.078 -11.377 -15.082 1.00 53.30 O ATOM 407 CB SER A 27 3.132 -10.767 -13.012 1.00 41.15 C ATOM 408 OG SER A 27 3.467 -10.045 -11.840 1.00 23.42 O ATOM 0 H SER A 27 2.953 -13.138 -11.965 1.00 33.32 H new ATOM 0 HA SER A 27 1.072 -10.917 -12.419 1.00 13.43 H new ATOM 0 HB2 SER A 27 3.949 -11.439 -13.275 1.00 41.15 H new ATOM 0 HB3 SER A 27 3.007 -10.076 -13.845 1.00 41.15 H new ATOM 0 HG SER A 27 4.134 -10.547 -11.326 1.00 23.42 H new ATOM 414 N SER A 28 1.297 -13.453 -14.244 1.00 22.44 N ATOM 415 CA SER A 28 0.861 -14.113 -15.469 1.00 10.31 C ATOM 416 C SER A 28 -0.660 -14.098 -15.582 1.00 15.12 C ATOM 417 O SER A 28 -1.226 -14.578 -16.564 1.00 22.41 O ATOM 418 CB SER A 28 1.372 -15.554 -15.507 1.00 65.15 C ATOM 419 OG SER A 28 1.082 -16.165 -16.753 1.00 22.14 O ATOM 0 H SER A 28 1.534 -14.090 -13.483 1.00 22.44 H new ATOM 0 HA SER A 28 1.277 -13.565 -16.315 1.00 10.31 H new ATOM 0 HB2 SER A 28 2.448 -15.566 -15.334 1.00 65.15 H new ATOM 0 HB3 SER A 28 0.913 -16.127 -14.702 1.00 65.15 H new ATOM 0 HG SER A 28 0.222 -15.834 -17.087 1.00 22.14 H new ATOM 425 N SER A 29 -1.317 -13.542 -14.568 1.00 73.45 N ATOM 426 CA SER A 29 -2.773 -13.468 -14.551 1.00 15.43 C ATOM 427 C SER A 29 -3.243 -12.016 -14.532 1.00 23.04 C ATOM 428 O SER A 29 -4.331 -11.710 -14.046 1.00 5.24 O ATOM 429 CB SER A 29 -3.329 -14.211 -13.334 1.00 43.12 C ATOM 430 OG SER A 29 -3.301 -13.391 -12.179 1.00 53.51 O ATOM 0 H SER A 29 -0.864 -13.137 -13.749 1.00 73.45 H new ATOM 0 HA SER A 29 -3.146 -13.941 -15.459 1.00 15.43 H new ATOM 0 HB2 SER A 29 -4.353 -14.528 -13.534 1.00 43.12 H new ATOM 0 HB3 SER A 29 -2.745 -15.114 -13.157 1.00 43.12 H new ATOM 0 HG SER A 29 -3.663 -13.888 -11.416 1.00 53.51 H new ATOM 436 N GLY A 30 -2.412 -11.125 -15.065 1.00 72.00 N ATOM 437 CA GLY A 30 -2.758 -9.716 -15.100 1.00 33.14 C ATOM 438 C GLY A 30 -3.033 -9.221 -16.506 1.00 13.14 C ATOM 439 O GLY A 30 -2.922 -8.028 -16.784 1.00 1.20 O ATOM 0 H GLY A 30 -1.506 -11.354 -15.473 1.00 72.00 H new ATOM 0 HA2 GLY A 30 -3.638 -9.546 -14.480 1.00 33.14 H new ATOM 0 HA3 GLY A 30 -1.945 -9.134 -14.666 1.00 33.14 H new ATOM 443 N GLY A 31 -3.392 -10.141 -17.396 1.00 15.11 N ATOM 444 CA GLY A 31 -3.677 -9.772 -18.770 1.00 44.04 C ATOM 445 C GLY A 31 -5.161 -9.781 -19.078 1.00 42.50 C ATOM 446 O GLY A 31 -5.561 -9.971 -20.226 1.00 15.40 O ATOM 0 H GLY A 31 -3.491 -11.135 -17.190 1.00 15.11 H new ATOM 0 HA2 GLY A 31 -3.274 -8.778 -18.967 1.00 44.04 H new ATOM 0 HA3 GLY A 31 -3.166 -10.462 -19.441 1.00 44.04 H new ATOM 450 N GLN A 32 -5.978 -9.576 -18.050 1.00 1.21 N ATOM 451 CA GLN A 32 -7.426 -9.563 -18.217 1.00 34.34 C ATOM 452 C GLN A 32 -7.966 -8.137 -18.180 1.00 72.44 C ATOM 453 O GLN A 32 -9.169 -7.916 -18.313 1.00 74.31 O ATOM 454 CB GLN A 32 -8.094 -10.402 -17.125 1.00 42.12 C ATOM 455 CG GLN A 32 -7.841 -11.894 -17.265 1.00 34.41 C ATOM 456 CD GLN A 32 -8.890 -12.587 -18.114 1.00 4.52 C ATOM 457 OE1 GLN A 32 -9.826 -11.954 -18.603 1.00 43.31 O ATOM 458 NE2 GLN A 32 -8.738 -13.893 -18.293 1.00 63.45 N ATOM 0 H GLN A 32 -5.662 -9.417 -17.093 1.00 1.21 H new ATOM 0 HA GLN A 32 -7.658 -9.995 -19.191 1.00 34.34 H new ATOM 0 HB2 GLN A 32 -7.733 -10.070 -16.151 1.00 42.12 H new ATOM 0 HB3 GLN A 32 -9.169 -10.221 -17.145 1.00 42.12 H new ATOM 0 HG2 GLN A 32 -6.858 -12.052 -17.708 1.00 34.41 H new ATOM 0 HG3 GLN A 32 -7.821 -12.350 -16.275 1.00 34.41 H new ATOM 0 HE21 GLN A 32 -7.947 -14.377 -17.869 1.00 63.45 H new ATOM 0 HE22 GLN A 32 -9.412 -14.413 -18.855 1.00 63.45 H new ATOM 467 N GLU A 33 -7.068 -7.174 -17.999 1.00 71.24 N ATOM 468 CA GLU A 33 -7.456 -5.770 -17.945 1.00 1.44 C ATOM 469 C GLU A 33 -7.143 -5.067 -19.262 1.00 41.15 C ATOM 470 O GLU A 33 -7.075 -3.840 -19.322 1.00 5.34 O ATOM 471 CB GLU A 33 -6.736 -5.063 -16.794 1.00 20.32 C ATOM 472 CG GLU A 33 -7.150 -5.562 -15.420 1.00 24.25 C ATOM 473 CD GLU A 33 -6.397 -4.873 -14.298 1.00 31.01 C ATOM 474 OE1 GLU A 33 -6.005 -3.701 -14.478 1.00 62.41 O ATOM 475 OE2 GLU A 33 -6.201 -5.506 -13.239 1.00 61.23 O ATOM 0 H GLU A 33 -6.068 -7.340 -17.887 1.00 71.24 H new ATOM 0 HA GLU A 33 -8.532 -5.724 -17.775 1.00 1.44 H new ATOM 0 HB2 GLU A 33 -5.661 -5.198 -16.912 1.00 20.32 H new ATOM 0 HB3 GLU A 33 -6.932 -3.993 -16.857 1.00 20.32 H new ATOM 0 HG2 GLU A 33 -8.220 -5.402 -15.287 1.00 24.25 H new ATOM 0 HG3 GLU A 33 -6.979 -6.637 -15.361 1.00 24.25 H new TER 482 GLU A 33