USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=11 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+ 168:sc= 0.273 (180deg=-0.036) USER MOD Set 1.2: A 17 THR OG1 : rot -154:sc= 0.79 USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.111 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0.755 (180deg=0.698) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00145 USER MOD Single : A 20 SER OG : rot 103:sc= 1.04 USER MOD Single : A 24 SER OG : rot 79:sc= 0.99 USER MOD Single : A 27 SER OG : rot 117:sc= 1.89 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -45:sc= 0.545 USER MOD Single : A 32 GLN : amide:sc= 1.14 K(o=1.1,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.155 15.488 -4.538 1.00 0.62 N ATOM 2 CA GLY A 1 2.441 15.971 -3.149 1.00 0.46 C ATOM 3 C GLY A 1 1.702 17.291 -2.900 1.00 0.43 C ATOM 4 O GLY A 1 0.948 17.746 -3.736 1.00 0.49 O ATOM 0 H1 GLY A 1 1.670 14.569 -4.493 1.00 0.62 H new ATOM 0 H2 GLY A 1 1.548 16.176 -5.027 1.00 0.62 H new ATOM 0 H3 GLY A 1 3.048 15.383 -5.060 1.00 0.62 H new ATOM 0 HA2 GLY A 1 2.126 15.223 -2.421 1.00 0.46 H new ATOM 0 HA3 GLY A 1 3.514 16.113 -3.016 1.00 0.46 H new ATOM 10 N PHE A 2 1.915 17.911 -1.763 1.00 0.36 N ATOM 11 CA PHE A 2 1.235 19.195 -1.467 1.00 0.37 C ATOM 12 C PHE A 2 2.131 19.997 -0.546 1.00 0.35 C ATOM 13 O PHE A 2 2.552 21.089 -0.875 1.00 0.42 O ATOM 14 CB PHE A 2 -0.071 18.835 -0.744 1.00 0.33 C ATOM 15 CG PHE A 2 -0.959 20.058 -0.614 1.00 0.39 C ATOM 16 CD1 PHE A 2 -0.524 21.318 -1.058 1.00 0.47 C ATOM 17 CD2 PHE A 2 -2.224 19.924 -0.037 1.00 0.43 C ATOM 18 CE1 PHE A 2 -1.358 22.434 -0.926 1.00 0.53 C ATOM 19 CE2 PHE A 2 -3.059 21.041 0.096 1.00 0.51 C ATOM 20 CZ PHE A 2 -2.626 22.295 -0.349 1.00 0.54 C ATOM 0 H PHE A 2 2.536 17.574 -1.028 1.00 0.36 H new ATOM 0 HA PHE A 2 1.031 19.778 -2.365 1.00 0.37 H new ATOM 0 HB2 PHE A 2 -0.595 18.054 -1.295 1.00 0.33 H new ATOM 0 HB3 PHE A 2 0.152 18.433 0.244 1.00 0.33 H new ATOM 0 HD1 PHE A 2 0.455 21.425 -1.502 1.00 0.47 H new ATOM 0 HD2 PHE A 2 -2.559 18.957 0.307 1.00 0.43 H new ATOM 0 HE1 PHE A 2 -1.024 23.402 -1.269 1.00 0.53 H new ATOM 0 HE2 PHE A 2 -4.037 20.934 0.542 1.00 0.51 H new ATOM 0 HZ PHE A 2 -3.270 23.156 -0.247 1.00 0.54 H new ATOM 30 N PHE A 3 2.413 19.474 0.622 1.00 0.29 N ATOM 31 CA PHE A 3 3.258 20.240 1.549 1.00 0.31 C ATOM 32 C PHE A 3 4.172 19.352 2.401 1.00 0.29 C ATOM 33 O PHE A 3 5.294 19.723 2.688 1.00 0.34 O ATOM 34 CB PHE A 3 2.251 20.970 2.416 1.00 0.32 C ATOM 35 CG PHE A 3 1.281 20.012 3.035 1.00 0.28 C ATOM 36 CD1 PHE A 3 0.138 19.655 2.331 1.00 0.28 C ATOM 37 CD2 PHE A 3 1.526 19.482 4.298 1.00 0.27 C ATOM 38 CE1 PHE A 3 -0.768 18.761 2.880 1.00 0.27 C ATOM 39 CE2 PHE A 3 0.622 18.582 4.854 1.00 0.25 C ATOM 40 CZ PHE A 3 -0.531 18.219 4.138 1.00 0.25 C ATOM 0 H PHE A 3 2.095 18.565 0.957 1.00 0.29 H new ATOM 0 HA PHE A 3 3.944 20.901 1.019 1.00 0.31 H new ATOM 0 HB2 PHE A 3 2.772 21.522 3.198 1.00 0.32 H new ATOM 0 HB3 PHE A 3 1.711 21.702 1.815 1.00 0.32 H new ATOM 0 HD1 PHE A 3 -0.045 20.075 1.353 1.00 0.28 H new ATOM 0 HD2 PHE A 3 2.413 19.768 4.844 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -1.657 18.486 2.331 1.00 0.27 H new ATOM 0 HE2 PHE A 3 0.806 18.164 5.833 1.00 0.25 H new ATOM 0 HZ PHE A 3 -1.233 17.519 4.565 1.00 0.25 H new ATOM 50 N ALA A 4 3.704 18.207 2.843 1.00 0.24 N ATOM 51 CA ALA A 4 4.566 17.353 3.717 1.00 0.26 C ATOM 52 C ALA A 4 3.930 15.995 4.014 1.00 0.23 C ATOM 53 O ALA A 4 4.585 14.964 3.985 1.00 0.27 O ATOM 54 CB ALA A 4 4.648 18.164 5.007 1.00 0.29 C ATOM 0 H ALA A 4 2.777 17.833 2.639 1.00 0.24 H new ATOM 0 HA ALA A 4 5.527 17.134 3.251 1.00 0.26 H new ATOM 0 HB1 ALA A 4 5.262 17.632 5.733 1.00 0.29 H new ATOM 0 HB2 ALA A 4 5.094 19.136 4.798 1.00 0.29 H new ATOM 0 HB3 ALA A 4 3.646 18.304 5.413 1.00 0.29 H new ATOM 60 N LEU A 5 2.670 15.985 4.333 1.00 0.19 N ATOM 61 CA LEU A 5 1.996 14.707 4.665 1.00 0.18 C ATOM 62 C LEU A 5 0.779 14.495 3.774 1.00 0.14 C ATOM 63 O LEU A 5 0.104 13.491 3.901 1.00 0.15 O ATOM 64 CB LEU A 5 1.575 14.853 6.126 1.00 0.23 C ATOM 65 CG LEU A 5 0.348 15.756 6.207 1.00 0.22 C ATOM 66 CD1 LEU A 5 -0.919 14.903 6.144 1.00 0.23 C ATOM 67 CD2 LEU A 5 0.375 16.525 7.523 1.00 0.30 C ATOM 0 H LEU A 5 2.075 16.813 4.378 1.00 0.19 H new ATOM 0 HA LEU A 5 2.647 13.847 4.510 1.00 0.18 H new ATOM 0 HB2 LEU A 5 1.350 13.875 6.552 1.00 0.23 H new ATOM 0 HB3 LEU A 5 2.391 15.275 6.712 1.00 0.23 H new ATOM 0 HG LEU A 5 0.355 16.457 5.372 1.00 0.22 H new ATOM 0 HD11 LEU A 5 -1.795 15.548 6.202 1.00 0.23 H new ATOM 0 HD12 LEU A 5 -0.938 14.349 5.206 1.00 0.23 H new ATOM 0 HD13 LEU A 5 -0.928 14.203 6.979 1.00 0.23 H new ATOM 0 HD21 LEU A 5 -0.500 17.172 7.585 1.00 0.30 H new ATOM 0 HD22 LEU A 5 0.366 15.822 8.356 1.00 0.30 H new ATOM 0 HD23 LEU A 5 1.279 17.132 7.571 1.00 0.30 H new ATOM 79 N ILE A 6 0.481 15.413 2.871 1.00 0.14 N ATOM 80 CA ILE A 6 -0.707 15.206 1.986 1.00 0.16 C ATOM 81 C ILE A 6 -0.802 13.745 1.468 1.00 0.17 C ATOM 82 O ILE A 6 -1.900 13.248 1.300 1.00 0.20 O ATOM 83 CB ILE A 6 -0.558 16.199 0.826 1.00 0.22 C ATOM 84 CG1 ILE A 6 -1.726 16.014 -0.154 1.00 0.28 C ATOM 85 CG2 ILE A 6 0.766 15.985 0.095 1.00 0.25 C ATOM 86 CD1 ILE A 6 -1.347 15.015 -1.257 1.00 0.36 C ATOM 0 H ILE A 6 1.001 16.277 2.716 1.00 0.14 H new ATOM 0 HA ILE A 6 -1.630 15.378 2.540 1.00 0.16 H new ATOM 0 HB ILE A 6 -0.568 17.212 1.228 1.00 0.22 H new ATOM 0 HG12 ILE A 6 -2.606 15.657 0.382 1.00 0.28 H new ATOM 0 HG13 ILE A 6 -1.991 16.973 -0.599 1.00 0.28 H new ATOM 0 HG21 ILE A 6 0.850 16.700 -0.723 1.00 0.25 H new ATOM 0 HG22 ILE A 6 1.593 16.131 0.790 1.00 0.25 H new ATOM 0 HG23 ILE A 6 0.802 14.971 -0.304 1.00 0.25 H new ATOM 0 HD11 ILE A 6 -2.185 14.895 -1.943 1.00 0.36 H new ATOM 0 HD12 ILE A 6 -0.481 15.388 -1.804 1.00 0.36 H new ATOM 0 HD13 ILE A 6 -1.105 14.052 -0.808 1.00 0.36 H new ATOM 98 N PRO A 7 0.329 13.079 1.232 1.00 0.19 N ATOM 99 CA PRO A 7 0.280 11.688 0.746 1.00 0.24 C ATOM 100 C PRO A 7 0.325 10.675 1.911 1.00 0.23 C ATOM 101 O PRO A 7 0.273 9.479 1.690 1.00 0.28 O ATOM 102 CB PRO A 7 1.528 11.596 -0.133 1.00 0.30 C ATOM 103 CG PRO A 7 2.470 12.656 0.371 1.00 0.29 C ATOM 104 CD PRO A 7 1.732 13.505 1.380 1.00 0.21 C ATOM 0 HA PRO A 7 -0.640 11.450 0.213 1.00 0.24 H new ATOM 0 HB2 PRO A 7 1.981 10.607 -0.065 1.00 0.30 H new ATOM 0 HB3 PRO A 7 1.280 11.761 -1.181 1.00 0.30 H new ATOM 0 HG2 PRO A 7 3.347 12.198 0.829 1.00 0.29 H new ATOM 0 HG3 PRO A 7 2.826 13.271 -0.455 1.00 0.29 H new ATOM 0 HD2 PRO A 7 2.098 13.334 2.392 1.00 0.21 H new ATOM 0 HD3 PRO A 7 1.852 14.568 1.173 1.00 0.21 H new ATOM 112 N LYS A 8 0.401 11.127 3.148 1.00 0.19 N ATOM 113 CA LYS A 8 0.424 10.154 4.289 1.00 0.22 C ATOM 114 C LYS A 8 -0.912 10.181 5.033 1.00 0.19 C ATOM 115 O LYS A 8 -1.367 9.172 5.534 1.00 0.22 O ATOM 116 CB LYS A 8 1.551 10.609 5.208 1.00 0.26 C ATOM 117 CG LYS A 8 2.901 10.227 4.590 1.00 0.33 C ATOM 118 CD LYS A 8 3.728 11.490 4.334 1.00 0.33 C ATOM 119 CE LYS A 8 3.990 12.208 5.660 1.00 0.33 C ATOM 120 NZ LYS A 8 5.177 13.079 5.399 1.00 0.37 N ATOM 0 H LYS A 8 0.447 12.112 3.411 1.00 0.19 H new ATOM 0 HA LYS A 8 0.582 9.133 3.941 1.00 0.22 H new ATOM 0 HB2 LYS A 8 1.500 11.687 5.357 1.00 0.26 H new ATOM 0 HB3 LYS A 8 1.444 10.146 6.189 1.00 0.26 H new ATOM 0 HG2 LYS A 8 3.441 9.557 5.259 1.00 0.33 H new ATOM 0 HG3 LYS A 8 2.745 9.688 3.656 1.00 0.33 H new ATOM 0 HD2 LYS A 8 4.673 11.228 3.857 1.00 0.33 H new ATOM 0 HD3 LYS A 8 3.198 12.152 3.649 1.00 0.33 H new ATOM 0 HE2 LYS A 8 3.127 12.799 5.967 1.00 0.33 H new ATOM 0 HE3 LYS A 8 4.191 11.497 6.461 1.00 0.33 H new ATOM 0 HZ1 LYS A 8 5.408 13.617 6.258 1.00 0.37 H new ATOM 0 HZ2 LYS A 8 5.990 12.487 5.132 1.00 0.37 H new ATOM 0 HZ3 LYS A 8 4.960 13.739 4.625 1.00 0.37 H new ATOM 134 N ILE A 9 -1.564 11.320 5.087 1.00 0.17 N ATOM 135 CA ILE A 9 -2.887 11.385 5.776 1.00 0.18 C ATOM 136 C ILE A 9 -3.842 10.432 5.074 1.00 0.18 C ATOM 137 O ILE A 9 -4.709 9.839 5.688 1.00 0.21 O ATOM 138 CB ILE A 9 -3.346 12.848 5.664 1.00 0.20 C ATOM 139 CG1 ILE A 9 -4.043 13.267 6.965 1.00 0.28 C ATOM 140 CG2 ILE A 9 -4.316 13.032 4.490 1.00 0.25 C ATOM 141 CD1 ILE A 9 -5.099 12.225 7.348 1.00 0.36 C ATOM 0 H ILE A 9 -1.238 12.199 4.686 1.00 0.17 H new ATOM 0 HA ILE A 9 -2.844 11.089 6.824 1.00 0.18 H new ATOM 0 HB ILE A 9 -2.468 13.470 5.491 1.00 0.20 H new ATOM 0 HG12 ILE A 9 -3.310 13.366 7.765 1.00 0.28 H new ATOM 0 HG13 ILE A 9 -4.511 14.243 6.839 1.00 0.28 H new ATOM 0 HG21 ILE A 9 -4.625 14.076 4.434 1.00 0.25 H new ATOM 0 HG22 ILE A 9 -3.821 12.749 3.561 1.00 0.25 H new ATOM 0 HG23 ILE A 9 -5.193 12.402 4.640 1.00 0.25 H new ATOM 0 HD11 ILE A 9 -5.591 12.528 8.273 1.00 0.36 H new ATOM 0 HD12 ILE A 9 -5.839 12.148 6.552 1.00 0.36 H new ATOM 0 HD13 ILE A 9 -4.619 11.257 7.492 1.00 0.36 H new ATOM 153 N ILE A 10 -3.654 10.233 3.794 1.00 0.16 N ATOM 154 CA ILE A 10 -4.521 9.272 3.090 1.00 0.18 C ATOM 155 C ILE A 10 -3.970 7.854 3.296 1.00 0.17 C ATOM 156 O ILE A 10 -4.338 6.940 2.601 1.00 0.19 O ATOM 157 CB ILE A 10 -4.519 9.662 1.604 1.00 0.21 C ATOM 158 CG1 ILE A 10 -3.087 9.607 1.039 1.00 0.26 C ATOM 159 CG2 ILE A 10 -5.082 11.080 1.447 1.00 0.29 C ATOM 160 CD1 ILE A 10 -3.028 10.332 -0.310 1.00 0.27 C ATOM 0 H ILE A 10 -2.945 10.692 3.222 1.00 0.16 H new ATOM 0 HA ILE A 10 -5.542 9.291 3.472 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.141 8.958 1.052 1.00 0.21 H new ATOM 0 HG12 ILE A 10 -2.392 10.069 1.740 1.00 0.26 H new ATOM 0 HG13 ILE A 10 -2.775 8.570 0.918 1.00 0.26 H new ATOM 0 HG21 ILE A 10 -5.081 11.357 0.393 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -6.102 11.111 1.829 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -4.463 11.781 2.007 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -2.012 10.288 -0.702 1.00 0.27 H new ATOM 0 HD12 ILE A 10 -3.709 9.851 -1.012 1.00 0.27 H new ATOM 0 HD13 ILE A 10 -3.321 11.373 -0.177 1.00 0.27 H new ATOM 172 N SER A 11 -3.106 7.654 4.269 1.00 0.17 N ATOM 173 CA SER A 11 -2.567 6.279 4.512 1.00 0.18 C ATOM 174 C SER A 11 -3.739 5.290 4.592 1.00 0.18 C ATOM 175 O SER A 11 -3.700 4.205 4.040 1.00 0.22 O ATOM 176 CB SER A 11 -1.815 6.365 5.842 1.00 0.20 C ATOM 177 OG SER A 11 -1.532 5.050 6.305 1.00 0.26 O ATOM 0 H SER A 11 -2.756 8.377 4.897 1.00 0.17 H new ATOM 0 HA SER A 11 -1.906 5.933 3.718 1.00 0.18 H new ATOM 0 HB2 SER A 11 -0.889 6.926 5.714 1.00 0.20 H new ATOM 0 HB3 SER A 11 -2.414 6.902 6.578 1.00 0.20 H new ATOM 0 HG SER A 11 -1.049 5.100 7.156 1.00 0.26 H new ATOM 183 N SER A 12 -4.802 5.687 5.237 1.00 0.18 N ATOM 184 CA SER A 12 -6.000 4.799 5.317 1.00 0.20 C ATOM 185 C SER A 12 -6.660 4.686 3.921 1.00 0.20 C ATOM 186 O SER A 12 -6.765 3.599 3.392 1.00 0.21 O ATOM 187 CB SER A 12 -6.926 5.467 6.339 1.00 0.22 C ATOM 188 OG SER A 12 -8.279 5.145 6.035 1.00 0.27 O ATOM 0 H SER A 12 -4.894 6.585 5.711 1.00 0.18 H new ATOM 0 HA SER A 12 -5.757 3.781 5.623 1.00 0.20 H new ATOM 0 HB2 SER A 12 -6.678 5.130 7.345 1.00 0.22 H new ATOM 0 HB3 SER A 12 -6.785 6.548 6.321 1.00 0.22 H new ATOM 0 HG SER A 12 -8.872 5.571 6.689 1.00 0.27 H new ATOM 194 N PRO A 13 -7.067 5.811 3.355 1.00 0.19 N ATOM 195 CA PRO A 13 -7.695 5.807 2.001 1.00 0.20 C ATOM 196 C PRO A 13 -6.645 5.789 0.865 1.00 0.18 C ATOM 197 O PRO A 13 -6.889 6.305 -0.209 1.00 0.27 O ATOM 198 CB PRO A 13 -8.477 7.116 1.977 1.00 0.22 C ATOM 199 CG PRO A 13 -7.782 8.021 2.947 1.00 0.22 C ATOM 200 CD PRO A 13 -7.002 7.164 3.913 1.00 0.19 C ATOM 0 HA PRO A 13 -8.307 4.920 1.837 1.00 0.20 H new ATOM 0 HB2 PRO A 13 -8.487 7.548 0.976 1.00 0.22 H new ATOM 0 HB3 PRO A 13 -9.516 6.957 2.265 1.00 0.22 H new ATOM 0 HG2 PRO A 13 -7.115 8.703 2.420 1.00 0.22 H new ATOM 0 HG3 PRO A 13 -8.507 8.634 3.482 1.00 0.22 H new ATOM 0 HD2 PRO A 13 -5.971 7.506 4.000 1.00 0.19 H new ATOM 0 HD3 PRO A 13 -7.436 7.200 4.912 1.00 0.19 H new ATOM 208 N LEU A 14 -5.485 5.214 1.082 1.00 0.16 N ATOM 209 CA LEU A 14 -4.439 5.197 0.005 1.00 0.15 C ATOM 210 C LEU A 14 -3.379 4.121 0.281 1.00 0.15 C ATOM 211 O LEU A 14 -3.177 3.213 -0.506 1.00 0.17 O ATOM 212 CB LEU A 14 -3.806 6.590 0.097 1.00 0.14 C ATOM 213 CG LEU A 14 -3.373 7.103 -1.273 1.00 0.21 C ATOM 214 CD1 LEU A 14 -2.362 6.141 -1.901 1.00 0.34 C ATOM 215 CD2 LEU A 14 -4.590 7.236 -2.192 1.00 0.34 C ATOM 0 H LEU A 14 -5.217 4.757 1.954 1.00 0.16 H new ATOM 0 HA LEU A 14 -4.856 4.972 -0.977 1.00 0.15 H new ATOM 0 HB2 LEU A 14 -4.520 7.286 0.538 1.00 0.14 H new ATOM 0 HB3 LEU A 14 -2.943 6.555 0.762 1.00 0.14 H new ATOM 0 HG LEU A 14 -2.907 8.081 -1.148 1.00 0.21 H new ATOM 0 HD11 LEU A 14 -2.060 6.517 -2.878 1.00 0.34 H new ATOM 0 HD12 LEU A 14 -1.487 6.062 -1.257 1.00 0.34 H new ATOM 0 HD13 LEU A 14 -2.818 5.158 -2.016 1.00 0.34 H new ATOM 0 HD21 LEU A 14 -4.271 7.603 -3.168 1.00 0.34 H new ATOM 0 HD22 LEU A 14 -5.066 6.262 -2.308 1.00 0.34 H new ATOM 0 HD23 LEU A 14 -5.301 7.938 -1.755 1.00 0.34 H new ATOM 227 N PHE A 15 -2.697 4.222 1.392 1.00 0.17 N ATOM 228 CA PHE A 15 -1.635 3.218 1.720 1.00 0.19 C ATOM 229 C PHE A 15 -2.227 1.821 1.843 1.00 0.20 C ATOM 230 O PHE A 15 -1.707 0.885 1.286 1.00 0.21 O ATOM 231 CB PHE A 15 -1.072 3.644 3.058 1.00 0.22 C ATOM 232 CG PHE A 15 0.278 4.296 2.868 1.00 0.33 C ATOM 233 CD1 PHE A 15 0.368 5.561 2.277 1.00 0.53 C ATOM 234 CD2 PHE A 15 1.439 3.632 3.280 1.00 0.64 C ATOM 235 CE1 PHE A 15 1.617 6.164 2.101 1.00 0.66 C ATOM 236 CE2 PHE A 15 2.690 4.236 3.103 1.00 0.78 C ATOM 237 CZ PHE A 15 2.780 5.501 2.514 1.00 0.69 C ATOM 0 H PHE A 15 -2.828 4.956 2.088 1.00 0.17 H new ATOM 0 HA PHE A 15 -0.875 3.182 0.939 1.00 0.19 H new ATOM 0 HB2 PHE A 15 -1.756 4.340 3.544 1.00 0.22 H new ATOM 0 HB3 PHE A 15 -0.978 2.779 3.714 1.00 0.22 H new ATOM 0 HD1 PHE A 15 -0.528 6.072 1.957 1.00 0.53 H new ATOM 0 HD2 PHE A 15 1.370 2.655 3.734 1.00 0.64 H new ATOM 0 HE1 PHE A 15 1.685 7.141 1.646 1.00 0.66 H new ATOM 0 HE2 PHE A 15 3.586 3.724 3.422 1.00 0.78 H new ATOM 0 HZ PHE A 15 3.745 5.966 2.378 1.00 0.69 H new ATOM 247 N LYS A 16 -3.314 1.671 2.563 1.00 0.19 N ATOM 248 CA LYS A 16 -3.942 0.314 2.705 1.00 0.21 C ATOM 249 C LYS A 16 -4.123 -0.339 1.327 1.00 0.21 C ATOM 250 O LYS A 16 -4.239 -1.543 1.211 1.00 0.23 O ATOM 251 CB LYS A 16 -5.293 0.563 3.387 1.00 0.23 C ATOM 252 CG LYS A 16 -6.440 0.566 2.361 1.00 0.23 C ATOM 253 CD LYS A 16 -6.254 1.734 1.387 1.00 0.21 C ATOM 254 CE LYS A 16 -7.610 2.295 0.962 1.00 0.24 C ATOM 255 NZ LYS A 16 -7.393 2.774 -0.441 1.00 0.23 N ATOM 0 H LYS A 16 -3.793 2.424 3.057 1.00 0.19 H new ATOM 0 HA LYS A 16 -3.323 -0.368 3.288 1.00 0.21 H new ATOM 0 HB2 LYS A 16 -5.473 -0.208 4.136 1.00 0.23 H new ATOM 0 HB3 LYS A 16 -5.268 1.518 3.912 1.00 0.23 H new ATOM 0 HG2 LYS A 16 -6.456 -0.377 1.815 1.00 0.23 H new ATOM 0 HG3 LYS A 16 -7.399 0.654 2.872 1.00 0.23 H new ATOM 0 HD2 LYS A 16 -5.661 2.518 1.858 1.00 0.21 H new ATOM 0 HD3 LYS A 16 -5.701 1.399 0.510 1.00 0.21 H new ATOM 0 HE2 LYS A 16 -8.387 1.532 1.005 1.00 0.24 H new ATOM 0 HE3 LYS A 16 -7.926 3.109 1.615 1.00 0.24 H new ATOM 0 HZ1 LYS A 16 -8.311 2.986 -0.881 1.00 0.23 H new ATOM 0 HZ2 LYS A 16 -6.808 3.634 -0.428 1.00 0.23 H new ATOM 0 HZ3 LYS A 16 -6.909 2.035 -0.989 1.00 0.23 H new ATOM 269 N THR A 17 -4.126 0.448 0.284 1.00 0.19 N ATOM 270 CA THR A 17 -4.269 -0.104 -1.082 1.00 0.20 C ATOM 271 C THR A 17 -2.889 -0.532 -1.521 1.00 0.20 C ATOM 272 O THR A 17 -2.687 -1.633 -1.993 1.00 0.24 O ATOM 273 CB THR A 17 -4.798 1.047 -1.933 1.00 0.20 C ATOM 274 OG1 THR A 17 -6.217 1.127 -1.791 1.00 0.23 O ATOM 275 CG2 THR A 17 -4.422 0.795 -3.389 1.00 0.22 C ATOM 0 H THR A 17 -4.034 1.463 0.328 1.00 0.19 H new ATOM 0 HA THR A 17 -4.941 -0.959 -1.157 1.00 0.20 H new ATOM 0 HB THR A 17 -4.361 1.991 -1.607 1.00 0.20 H new ATOM 0 HG1 THR A 17 -6.603 1.542 -2.591 1.00 0.23 H new ATOM 0 HG21 THR A 17 -4.795 1.611 -4.008 1.00 0.22 H new ATOM 0 HG22 THR A 17 -3.337 0.737 -3.480 1.00 0.22 H new ATOM 0 HG23 THR A 17 -4.865 -0.144 -3.722 1.00 0.22 H new ATOM 283 N LEU A 18 -1.913 0.305 -1.275 1.00 0.20 N ATOM 284 CA LEU A 18 -0.525 -0.093 -1.582 1.00 0.22 C ATOM 285 C LEU A 18 -0.191 -1.246 -0.644 1.00 0.24 C ATOM 286 O LEU A 18 0.590 -2.126 -0.958 1.00 0.26 O ATOM 287 CB LEU A 18 0.343 1.134 -1.292 1.00 0.24 C ATOM 288 CG LEU A 18 1.462 1.193 -2.331 1.00 0.29 C ATOM 289 CD1 LEU A 18 2.320 -0.072 -2.223 1.00 0.37 C ATOM 290 CD2 LEU A 18 0.845 1.266 -3.731 1.00 0.34 C ATOM 0 H LEU A 18 -2.025 1.238 -0.878 1.00 0.20 H new ATOM 0 HA LEU A 18 -0.368 -0.413 -2.612 1.00 0.22 H new ATOM 0 HB2 LEU A 18 -0.259 2.042 -1.332 1.00 0.24 H new ATOM 0 HB3 LEU A 18 0.762 1.073 -0.287 1.00 0.24 H new ATOM 0 HG LEU A 18 2.081 2.072 -2.155 1.00 0.29 H new ATOM 0 HD11 LEU A 18 3.120 -0.034 -2.963 1.00 0.37 H new ATOM 0 HD12 LEU A 18 2.752 -0.134 -1.224 1.00 0.37 H new ATOM 0 HD13 LEU A 18 1.699 -0.949 -2.405 1.00 0.37 H new ATOM 0 HD21 LEU A 18 1.639 1.308 -4.477 1.00 0.34 H new ATOM 0 HD22 LEU A 18 0.231 0.382 -3.905 1.00 0.34 H new ATOM 0 HD23 LEU A 18 0.226 2.159 -3.809 1.00 0.34 H new ATOM 302 N LEU A 19 -0.842 -1.274 0.498 1.00 0.23 N ATOM 303 CA LEU A 19 -0.625 -2.395 1.441 1.00 0.25 C ATOM 304 C LEU A 19 -1.397 -3.593 0.906 1.00 0.25 C ATOM 305 O LEU A 19 -0.886 -4.694 0.852 1.00 0.27 O ATOM 306 CB LEU A 19 -1.183 -1.942 2.783 1.00 0.27 C ATOM 307 CG LEU A 19 -0.306 -0.829 3.367 1.00 0.29 C ATOM 308 CD1 LEU A 19 -0.965 -0.266 4.625 1.00 0.34 C ATOM 309 CD2 LEU A 19 1.066 -1.398 3.732 1.00 0.36 C ATOM 0 H LEU A 19 -1.509 -0.567 0.807 1.00 0.23 H new ATOM 0 HA LEU A 19 0.424 -2.670 1.551 1.00 0.25 H new ATOM 0 HB2 LEU A 19 -2.205 -1.584 2.659 1.00 0.27 H new ATOM 0 HB3 LEU A 19 -1.222 -2.785 3.473 1.00 0.27 H new ATOM 0 HG LEU A 19 -0.190 -0.037 2.627 1.00 0.29 H new ATOM 0 HD11 LEU A 19 -0.341 0.525 5.040 1.00 0.34 H new ATOM 0 HD12 LEU A 19 -1.945 0.140 4.372 1.00 0.34 H new ATOM 0 HD13 LEU A 19 -1.081 -1.061 5.362 1.00 0.34 H new ATOM 0 HD21 LEU A 19 1.689 -0.606 4.147 1.00 0.36 H new ATOM 0 HD22 LEU A 19 0.946 -2.191 4.471 1.00 0.36 H new ATOM 0 HD23 LEU A 19 1.541 -1.803 2.839 1.00 0.36 H new ATOM 321 N SER A 20 -2.613 -3.373 0.444 1.00 0.24 N ATOM 322 CA SER A 20 -3.381 -4.498 -0.158 1.00 0.24 C ATOM 323 C SER A 20 -2.573 -4.999 -1.351 1.00 0.24 C ATOM 324 O SER A 20 -2.534 -6.183 -1.643 1.00 0.25 O ATOM 325 CB SER A 20 -4.716 -3.904 -0.614 1.00 0.25 C ATOM 326 OG SER A 20 -5.462 -3.494 0.527 1.00 0.27 O ATOM 0 H SER A 20 -3.093 -2.473 0.461 1.00 0.24 H new ATOM 0 HA SER A 20 -3.557 -5.326 0.529 1.00 0.24 H new ATOM 0 HB2 SER A 20 -4.543 -3.054 -1.274 1.00 0.25 H new ATOM 0 HB3 SER A 20 -5.279 -4.642 -1.185 1.00 0.25 H new ATOM 0 HG SER A 20 -5.401 -2.521 0.625 1.00 0.27 H new ATOM 332 N ALA A 21 -1.889 -4.091 -2.020 1.00 0.25 N ATOM 333 CA ALA A 21 -1.041 -4.492 -3.163 1.00 0.25 C ATOM 334 C ALA A 21 0.079 -5.390 -2.663 1.00 0.23 C ATOM 335 O ALA A 21 0.366 -6.431 -3.223 1.00 0.24 O ATOM 336 CB ALA A 21 -0.473 -3.188 -3.708 1.00 0.29 C ATOM 0 H ALA A 21 -1.891 -3.092 -1.812 1.00 0.25 H new ATOM 0 HA ALA A 21 -1.591 -5.042 -3.926 1.00 0.25 H new ATOM 0 HB1 ALA A 21 0.170 -3.400 -4.562 1.00 0.29 H new ATOM 0 HB2 ALA A 21 -1.290 -2.538 -4.022 1.00 0.29 H new ATOM 0 HB3 ALA A 21 0.108 -2.691 -2.931 1.00 0.29 H new ATOM 342 N VAL A 22 0.688 -4.999 -1.586 1.00 0.23 N ATOM 343 CA VAL A 22 1.778 -5.816 -0.997 1.00 0.24 C ATOM 344 C VAL A 22 1.181 -7.081 -0.395 1.00 0.20 C ATOM 345 O VAL A 22 1.704 -8.166 -0.556 1.00 0.20 O ATOM 346 CB VAL A 22 2.365 -4.898 0.057 1.00 0.28 C ATOM 347 CG1 VAL A 22 2.103 -5.445 1.466 1.00 0.31 C ATOM 348 CG2 VAL A 22 3.863 -4.782 -0.184 1.00 0.33 C ATOM 0 H VAL A 22 0.475 -4.138 -1.082 1.00 0.23 H new ATOM 0 HA VAL A 22 2.535 -6.149 -1.707 1.00 0.24 H new ATOM 0 HB VAL A 22 1.893 -3.918 -0.015 1.00 0.28 H new ATOM 0 HG11 VAL A 22 2.534 -4.769 2.205 1.00 0.31 H new ATOM 0 HG12 VAL A 22 1.029 -5.526 1.631 1.00 0.31 H new ATOM 0 HG13 VAL A 22 2.560 -6.429 1.565 1.00 0.31 H new ATOM 0 HG21 VAL A 22 4.302 -4.124 0.566 1.00 0.33 H new ATOM 0 HG22 VAL A 22 4.320 -5.769 -0.114 1.00 0.33 H new ATOM 0 HG23 VAL A 22 4.041 -4.369 -1.177 1.00 0.33 H new ATOM 358 N GLY A 23 0.054 -6.948 0.253 1.00 0.20 N ATOM 359 CA GLY A 23 -0.628 -8.146 0.821 1.00 0.19 C ATOM 360 C GLY A 23 -0.936 -9.097 -0.336 1.00 0.17 C ATOM 361 O GLY A 23 -1.137 -10.271 -0.157 1.00 0.18 O ATOM 0 H GLY A 23 -0.423 -6.061 0.413 1.00 0.20 H new ATOM 0 HA2 GLY A 23 0.008 -8.635 1.559 1.00 0.19 H new ATOM 0 HA3 GLY A 23 -1.546 -7.857 1.333 1.00 0.19 H new ATOM 365 N SER A 24 -0.933 -8.588 -1.538 1.00 0.16 N ATOM 366 CA SER A 24 -1.190 -9.452 -2.728 1.00 0.16 C ATOM 367 C SER A 24 0.146 -9.849 -3.373 1.00 0.15 C ATOM 368 O SER A 24 0.256 -10.856 -4.034 1.00 0.16 O ATOM 369 CB SER A 24 -2.013 -8.585 -3.684 1.00 0.21 C ATOM 370 OG SER A 24 -3.191 -8.137 -3.019 1.00 0.24 O ATOM 0 H SER A 24 -0.763 -7.605 -1.749 1.00 0.16 H new ATOM 0 HA SER A 24 -1.714 -10.373 -2.471 1.00 0.16 H new ATOM 0 HB2 SER A 24 -1.423 -7.731 -4.018 1.00 0.21 H new ATOM 0 HB3 SER A 24 -2.279 -9.156 -4.574 1.00 0.21 H new ATOM 0 HG SER A 24 -2.970 -7.382 -2.435 1.00 0.24 H new ATOM 376 N ALA A 25 1.169 -9.075 -3.150 1.00 0.17 N ATOM 377 CA ALA A 25 2.511 -9.405 -3.727 1.00 0.20 C ATOM 378 C ALA A 25 3.291 -10.275 -2.739 1.00 0.20 C ATOM 379 O ALA A 25 4.179 -11.017 -3.108 1.00 0.25 O ATOM 380 CB ALA A 25 3.199 -8.051 -3.927 1.00 0.27 C ATOM 0 H ALA A 25 1.139 -8.223 -2.591 1.00 0.17 H new ATOM 0 HA ALA A 25 2.446 -9.961 -4.662 1.00 0.20 H new ATOM 0 HB1 ALA A 25 4.192 -8.206 -4.348 1.00 0.27 H new ATOM 0 HB2 ALA A 25 2.607 -7.439 -4.608 1.00 0.27 H new ATOM 0 HB3 ALA A 25 3.288 -7.543 -2.967 1.00 0.27 H new ATOM 386 N LEU A 26 2.939 -10.189 -1.488 1.00 0.18 N ATOM 387 CA LEU A 26 3.613 -10.996 -0.439 1.00 0.20 C ATOM 388 C LEU A 26 2.741 -12.204 -0.100 1.00 0.19 C ATOM 389 O LEU A 26 3.209 -13.322 0.006 1.00 0.25 O ATOM 390 CB LEU A 26 3.705 -10.049 0.760 1.00 0.22 C ATOM 391 CG LEU A 26 4.814 -10.515 1.709 1.00 0.39 C ATOM 392 CD1 LEU A 26 5.783 -9.364 1.966 1.00 0.79 C ATOM 393 CD2 LEU A 26 4.199 -10.963 3.036 1.00 0.73 C ATOM 0 H LEU A 26 2.197 -9.580 -1.143 1.00 0.18 H new ATOM 0 HA LEU A 26 4.590 -11.372 -0.742 1.00 0.20 H new ATOM 0 HB2 LEU A 26 3.909 -9.034 0.418 1.00 0.22 H new ATOM 0 HB3 LEU A 26 2.751 -10.022 1.287 1.00 0.22 H new ATOM 0 HG LEU A 26 5.349 -11.349 1.255 1.00 0.39 H new ATOM 0 HD11 LEU A 26 6.572 -9.696 2.641 1.00 0.79 H new ATOM 0 HD12 LEU A 26 6.224 -9.043 1.023 1.00 0.79 H new ATOM 0 HD13 LEU A 26 5.246 -8.530 2.418 1.00 0.79 H new ATOM 0 HD21 LEU A 26 4.989 -11.294 3.710 1.00 0.73 H new ATOM 0 HD22 LEU A 26 3.662 -10.129 3.488 1.00 0.73 H new ATOM 0 HD23 LEU A 26 3.507 -11.786 2.857 1.00 0.73 H new ATOM 405 N SER A 27 1.466 -11.974 0.065 1.00 0.15 N ATOM 406 CA SER A 27 0.532 -13.080 0.401 1.00 0.16 C ATOM 407 C SER A 27 0.028 -13.781 -0.865 1.00 0.18 C ATOM 408 O SER A 27 -0.170 -14.976 -0.880 1.00 0.27 O ATOM 409 CB SER A 27 -0.617 -12.386 1.118 1.00 0.17 C ATOM 410 OG SER A 27 -0.983 -13.136 2.269 1.00 0.22 O ATOM 0 H SER A 27 1.030 -11.056 -0.020 1.00 0.15 H new ATOM 0 HA SER A 27 1.006 -13.853 1.006 1.00 0.16 H new ATOM 0 HB2 SER A 27 -0.322 -11.377 1.407 1.00 0.17 H new ATOM 0 HB3 SER A 27 -1.471 -12.289 0.448 1.00 0.17 H new ATOM 0 HG SER A 27 -0.826 -12.599 3.073 1.00 0.22 H new ATOM 416 N SER A 28 -0.194 -13.061 -1.934 1.00 0.15 N ATOM 417 CA SER A 28 -0.703 -13.738 -3.167 1.00 0.19 C ATOM 418 C SER A 28 0.446 -14.199 -4.072 1.00 0.23 C ATOM 419 O SER A 28 0.295 -15.128 -4.840 1.00 0.34 O ATOM 420 CB SER A 28 -1.575 -12.700 -3.866 1.00 0.19 C ATOM 421 OG SER A 28 -2.771 -13.318 -4.325 1.00 0.25 O ATOM 0 H SER A 28 -0.049 -12.054 -2.009 1.00 0.15 H new ATOM 0 HA SER A 28 -1.264 -14.640 -2.924 1.00 0.19 H new ATOM 0 HB2 SER A 28 -1.813 -11.888 -3.179 1.00 0.19 H new ATOM 0 HB3 SER A 28 -1.035 -12.261 -4.705 1.00 0.19 H new ATOM 0 HG SER A 28 -3.333 -12.651 -4.773 1.00 0.25 H new ATOM 427 N SER A 29 1.592 -13.570 -3.990 1.00 0.26 N ATOM 428 CA SER A 29 2.737 -13.999 -4.853 1.00 0.32 C ATOM 429 C SER A 29 3.913 -14.504 -4.000 1.00 0.37 C ATOM 430 O SER A 29 5.043 -14.520 -4.453 1.00 0.44 O ATOM 431 CB SER A 29 3.142 -12.747 -5.634 1.00 0.33 C ATOM 432 OG SER A 29 4.096 -13.103 -6.632 1.00 0.44 O ATOM 0 H SER A 29 1.784 -12.784 -3.369 1.00 0.26 H new ATOM 0 HA SER A 29 2.457 -14.822 -5.511 1.00 0.32 H new ATOM 0 HB2 SER A 29 2.266 -12.294 -6.097 1.00 0.33 H new ATOM 0 HB3 SER A 29 3.565 -12.004 -4.958 1.00 0.33 H new ATOM 0 HG SER A 29 4.770 -13.699 -6.243 1.00 0.44 H new ATOM 438 N GLY A 30 3.666 -14.917 -2.774 1.00 0.36 N ATOM 439 CA GLY A 30 4.792 -15.415 -1.917 1.00 0.42 C ATOM 440 C GLY A 30 4.271 -16.407 -0.875 1.00 0.42 C ATOM 441 O GLY A 30 4.719 -17.535 -0.803 1.00 0.51 O ATOM 0 H GLY A 30 2.745 -14.930 -2.336 1.00 0.36 H new ATOM 0 HA2 GLY A 30 5.547 -15.895 -2.540 1.00 0.42 H new ATOM 0 HA3 GLY A 30 5.277 -14.576 -1.419 1.00 0.42 H new ATOM 445 N GLY A 31 3.333 -15.992 -0.065 1.00 0.35 N ATOM 446 CA GLY A 31 2.776 -16.902 0.986 1.00 0.37 C ATOM 447 C GLY A 31 1.450 -16.332 1.475 1.00 0.32 C ATOM 448 O GLY A 31 1.420 -15.431 2.289 1.00 0.30 O ATOM 0 H GLY A 31 2.925 -15.057 -0.084 1.00 0.35 H new ATOM 0 HA2 GLY A 31 2.630 -17.903 0.580 1.00 0.37 H new ATOM 0 HA3 GLY A 31 3.477 -16.994 1.816 1.00 0.37 H new ATOM 452 N GLN A 32 0.356 -16.827 0.959 1.00 0.33 N ATOM 453 CA GLN A 32 -0.977 -16.285 1.366 1.00 0.31 C ATOM 454 C GLN A 32 -1.212 -16.442 2.875 1.00 0.35 C ATOM 455 O GLN A 32 -1.143 -17.533 3.415 1.00 0.44 O ATOM 456 CB GLN A 32 -2.006 -17.100 0.577 1.00 0.37 C ATOM 457 CG GLN A 32 -3.377 -16.413 0.657 1.00 0.40 C ATOM 458 CD GLN A 32 -4.420 -17.393 1.199 1.00 0.49 C ATOM 459 OE1 GLN A 32 -4.958 -18.194 0.464 1.00 0.61 O ATOM 460 NE2 GLN A 32 -4.735 -17.363 2.460 1.00 0.50 N ATOM 0 H GLN A 32 0.326 -17.582 0.274 1.00 0.33 H new ATOM 0 HA GLN A 32 -1.048 -15.218 1.157 1.00 0.31 H new ATOM 0 HB2 GLN A 32 -1.693 -17.190 -0.463 1.00 0.37 H new ATOM 0 HB3 GLN A 32 -2.070 -18.111 0.979 1.00 0.37 H new ATOM 0 HG2 GLN A 32 -3.318 -15.537 1.303 1.00 0.40 H new ATOM 0 HG3 GLN A 32 -3.675 -16.061 -0.330 1.00 0.40 H new ATOM 0 HE21 GLN A 32 -4.285 -16.691 3.082 1.00 0.50 H new ATOM 0 HE22 GLN A 32 -5.432 -18.011 2.827 1.00 0.50 H new ATOM 469 N GLU A 33 -1.500 -15.359 3.550 1.00 0.32 N ATOM 470 CA GLU A 33 -1.760 -15.431 5.024 1.00 0.36 C ATOM 471 C GLU A 33 -3.206 -15.881 5.292 1.00 0.48 C ATOM 472 O GLU A 33 -4.050 -15.668 4.431 1.00 0.51 O ATOM 473 CB GLU A 33 -1.541 -14.006 5.542 1.00 0.36 C ATOM 474 CG GLU A 33 -0.038 -13.721 5.658 1.00 0.39 C ATOM 475 CD GLU A 33 0.235 -12.260 5.307 1.00 0.42 C ATOM 476 OE1 GLU A 33 0.258 -11.954 4.123 1.00 0.39 O ATOM 477 OE2 GLU A 33 0.413 -11.473 6.221 1.00 0.57 O ATOM 478 OXT GLU A 33 -3.444 -16.432 6.354 1.00 0.67 O ATOM 0 H GLU A 33 -1.567 -14.425 3.145 1.00 0.32 H new ATOM 0 HA GLU A 33 -1.106 -16.150 5.518 1.00 0.36 H new ATOM 0 HB2 GLU A 33 -2.006 -13.288 4.866 1.00 0.36 H new ATOM 0 HB3 GLU A 33 -2.020 -13.885 6.514 1.00 0.36 H new ATOM 0 HG2 GLU A 33 0.305 -13.933 6.671 1.00 0.39 H new ATOM 0 HG3 GLU A 33 0.519 -14.377 4.989 1.00 0.39 H new TER 485 GLU A 33