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+ 171:sc= 0.372 (180deg=-0.0116) USER MOD Set 1.2: A 17 THR OG1 : rot -9:sc= 0.721 USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.129 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0.701 (180deg=0.519) 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 20 SER OG : rot 105:sc= 1.05 USER MOD Single : A 24 SER OG : rot -87:sc= 1.15 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 72:sc= 0.52 USER MOD Single : A 32 GLN : amide:sc= 1.24 K(o=1.2,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.961 14.216 -4.600 1.00 0.99 N ATOM 2 CA GLY A 1 2.442 14.898 -3.352 1.00 0.82 C ATOM 3 C GLY A 1 1.759 16.263 -3.213 1.00 0.80 C ATOM 4 O GLY A 1 1.022 16.678 -4.084 1.00 0.88 O ATOM 0 H1 GLY A 1 1.419 13.366 -4.344 1.00 0.99 H new ATOM 0 H2 GLY A 1 1.353 14.866 -5.138 1.00 0.99 H new ATOM 0 H3 GLY A 1 2.778 13.943 -5.183 1.00 0.99 H new ATOM 0 HA2 GLY A 1 2.223 14.280 -2.481 1.00 0.82 H new ATOM 0 HA3 GLY A 1 3.524 15.024 -3.389 1.00 0.82 H new ATOM 10 N PHE A 2 2.002 16.967 -2.130 1.00 0.73 N ATOM 11 CA PHE A 2 1.378 18.299 -1.942 1.00 0.75 C ATOM 12 C PHE A 2 2.320 19.145 -1.110 1.00 0.75 C ATOM 13 O PHE A 2 2.770 20.190 -1.538 1.00 0.84 O ATOM 14 CB PHE A 2 0.069 18.061 -1.172 1.00 0.67 C ATOM 15 CG PHE A 2 -0.756 19.336 -1.129 1.00 0.72 C ATOM 16 CD1 PHE A 2 -0.278 20.525 -1.704 1.00 0.83 C ATOM 17 CD2 PHE A 2 -2.005 19.321 -0.502 1.00 0.70 C ATOM 18 CE1 PHE A 2 -1.052 21.690 -1.652 1.00 0.89 C ATOM 19 CE2 PHE A 2 -2.779 20.487 -0.449 1.00 0.78 C ATOM 20 CZ PHE A 2 -2.303 21.671 -1.025 1.00 0.87 C ATOM 0 H PHE A 2 2.611 16.666 -1.369 1.00 0.73 H new ATOM 0 HA PHE A 2 1.182 18.805 -2.887 1.00 0.75 H new ATOM 0 HB2 PHE A 2 -0.503 17.266 -1.650 1.00 0.67 H new ATOM 0 HB3 PHE A 2 0.291 17.729 -0.158 1.00 0.67 H new ATOM 0 HD1 PHE A 2 0.688 20.540 -2.187 1.00 0.83 H new ATOM 0 HD2 PHE A 2 -2.374 18.408 -0.058 1.00 0.70 H new ATOM 0 HE1 PHE A 2 -0.684 22.603 -2.096 1.00 0.89 H new ATOM 0 HE2 PHE A 2 -3.744 20.473 0.036 1.00 0.78 H new ATOM 0 HZ PHE A 2 -2.901 22.569 -0.985 1.00 0.87 H new ATOM 30 N PHE A 3 2.608 18.716 0.096 1.00 0.67 N ATOM 31 CA PHE A 3 3.498 19.529 0.939 1.00 0.70 C ATOM 32 C PHE A 3 4.400 18.685 1.846 1.00 0.65 C ATOM 33 O PHE A 3 5.534 19.049 2.091 1.00 0.71 O ATOM 34 CB PHE A 3 2.532 20.364 1.758 1.00 0.70 C ATOM 35 CG PHE A 3 1.548 19.495 2.477 1.00 0.61 C ATOM 36 CD1 PHE A 3 0.395 19.092 1.816 1.00 0.61 C ATOM 37 CD2 PHE A 3 1.790 19.090 3.784 1.00 0.56 C ATOM 38 CE1 PHE A 3 -0.524 18.275 2.455 1.00 0.53 C ATOM 39 CE2 PHE A 3 0.870 18.274 4.433 1.00 0.49 C ATOM 40 CZ PHE A 3 -0.293 17.862 3.762 1.00 0.47 C ATOM 0 H PHE A 3 2.265 17.851 0.515 1.00 0.67 H new ATOM 0 HA PHE A 3 4.195 20.119 0.343 1.00 0.70 H new ATOM 0 HB2 PHE A 3 3.086 20.965 2.479 1.00 0.70 H new ATOM 0 HB3 PHE A 3 2.001 21.057 1.105 1.00 0.70 H new ATOM 0 HD1 PHE A 3 0.214 19.416 0.802 1.00 0.61 H new ATOM 0 HD2 PHE A 3 2.688 19.407 4.293 1.00 0.56 H new ATOM 0 HE1 PHE A 3 -1.418 17.960 1.938 1.00 0.53 H new ATOM 0 HE2 PHE A 3 1.049 17.958 5.450 1.00 0.49 H new ATOM 0 HZ PHE A 3 -1.008 17.225 4.261 1.00 0.47 H new ATOM 50 N ALA A 4 3.911 17.590 2.381 1.00 0.56 N ATOM 51 CA ALA A 4 4.766 16.785 3.307 1.00 0.53 C ATOM 52 C ALA A 4 4.090 15.485 3.743 1.00 0.44 C ATOM 53 O ALA A 4 4.706 14.431 3.792 1.00 0.44 O ATOM 54 CB ALA A 4 4.914 17.701 4.516 1.00 0.56 C ATOM 0 H ALA A 4 2.972 17.225 2.219 1.00 0.56 H new ATOM 0 HA ALA A 4 5.704 16.489 2.837 1.00 0.53 H new ATOM 0 HB1 ALA A 4 5.529 17.211 5.271 1.00 0.56 H new ATOM 0 HB2 ALA A 4 5.389 18.633 4.210 1.00 0.56 H new ATOM 0 HB3 ALA A 4 3.930 17.915 4.933 1.00 0.56 H new ATOM 60 N LEU A 5 2.838 15.552 4.090 1.00 0.38 N ATOM 61 CA LEU A 5 2.126 14.340 4.555 1.00 0.30 C ATOM 62 C LEU A 5 0.882 14.088 3.712 1.00 0.28 C ATOM 63 O LEU A 5 0.177 13.123 3.945 1.00 0.26 O ATOM 64 CB LEU A 5 1.746 14.640 6.004 1.00 0.32 C ATOM 65 CG LEU A 5 0.558 15.597 6.021 1.00 0.34 C ATOM 66 CD1 LEU A 5 -0.742 14.795 6.053 1.00 0.32 C ATOM 67 CD2 LEU A 5 0.639 16.478 7.264 1.00 0.46 C ATOM 0 H LEU A 5 2.275 16.403 4.070 1.00 0.38 H new ATOM 0 HA LEU A 5 2.742 13.445 4.469 1.00 0.30 H new ATOM 0 HB2 LEU A 5 1.493 13.717 6.525 1.00 0.32 H new ATOM 0 HB3 LEU A 5 2.592 15.081 6.531 1.00 0.32 H new ATOM 0 HG LEU A 5 0.579 16.220 5.127 1.00 0.34 H new ATOM 0 HD11 LEU A 5 -1.591 15.479 6.065 1.00 0.32 H new ATOM 0 HD12 LEU A 5 -0.800 14.160 5.169 1.00 0.32 H new ATOM 0 HD13 LEU A 5 -0.764 14.173 6.948 1.00 0.32 H new ATOM 0 HD21 LEU A 5 -0.208 17.164 7.280 1.00 0.46 H new ATOM 0 HD22 LEU A 5 0.616 15.852 8.156 1.00 0.46 H new ATOM 0 HD23 LEU A 5 1.567 17.049 7.245 1.00 0.46 H new ATOM 79 N ILE A 6 0.593 14.929 2.733 1.00 0.33 N ATOM 80 CA ILE A 6 -0.621 14.678 1.898 1.00 0.35 C ATOM 81 C ILE A 6 -0.769 13.176 1.524 1.00 0.37 C ATOM 82 O ILE A 6 -1.883 12.698 1.432 1.00 0.39 O ATOM 83 CB ILE A 6 -0.477 15.553 0.643 1.00 0.46 C ATOM 84 CG1 ILE A 6 -1.667 15.295 -0.294 1.00 0.55 C ATOM 85 CG2 ILE A 6 0.829 15.250 -0.087 1.00 0.53 C ATOM 86 CD1 ILE A 6 -1.362 14.118 -1.233 1.00 0.65 C ATOM 0 H ILE A 6 1.136 15.757 2.487 1.00 0.33 H new ATOM 0 HA ILE A 6 -1.524 14.933 2.453 1.00 0.35 H new ATOM 0 HB ILE A 6 -0.463 16.600 0.947 1.00 0.46 H new ATOM 0 HG12 ILE A 6 -2.560 15.079 0.292 1.00 0.55 H new ATOM 0 HG13 ILE A 6 -1.879 16.190 -0.879 1.00 0.55 H new ATOM 0 HG21 ILE A 6 0.907 15.882 -0.971 1.00 0.53 H new ATOM 0 HG22 ILE A 6 1.671 15.448 0.576 1.00 0.53 H new ATOM 0 HG23 ILE A 6 0.843 14.202 -0.388 1.00 0.53 H new ATOM 0 HD11 ILE A 6 -2.214 13.947 -1.891 1.00 0.65 H new ATOM 0 HD12 ILE A 6 -0.482 14.349 -1.832 1.00 0.65 H new ATOM 0 HD13 ILE A 6 -1.174 13.221 -0.643 1.00 0.65 H new ATOM 98 N PRO A 7 0.339 12.458 1.329 1.00 0.42 N ATOM 99 CA PRO A 7 0.241 11.027 0.981 1.00 0.49 C ATOM 100 C PRO A 7 0.263 10.132 2.238 1.00 0.44 C ATOM 101 O PRO A 7 0.169 8.923 2.135 1.00 0.54 O ATOM 102 CB PRO A 7 1.475 10.805 0.108 1.00 0.59 C ATOM 103 CG PRO A 7 2.458 11.877 0.494 1.00 0.56 C ATOM 104 CD PRO A 7 1.755 12.858 1.404 1.00 0.44 C ATOM 0 HA PRO A 7 -0.692 10.771 0.478 1.00 0.49 H new ATOM 0 HB2 PRO A 7 1.896 9.813 0.273 1.00 0.59 H new ATOM 0 HB3 PRO A 7 1.221 10.872 -0.950 1.00 0.59 H new ATOM 0 HG2 PRO A 7 3.319 11.439 1.000 1.00 0.56 H new ATOM 0 HG3 PRO A 7 2.834 12.385 -0.394 1.00 0.56 H new ATOM 0 HD2 PRO A 7 2.134 12.798 2.424 1.00 0.44 H new ATOM 0 HD3 PRO A 7 1.898 13.886 1.070 1.00 0.44 H new ATOM 112 N LYS A 8 0.361 10.702 3.425 1.00 0.34 N ATOM 113 CA LYS A 8 0.358 9.849 4.658 1.00 0.35 C ATOM 114 C LYS A 8 -0.980 9.990 5.385 1.00 0.32 C ATOM 115 O LYS A 8 -1.515 9.030 5.902 1.00 0.37 O ATOM 116 CB LYS A 8 1.497 10.366 5.530 1.00 0.34 C ATOM 117 CG LYS A 8 2.835 9.852 4.986 1.00 0.44 C ATOM 118 CD LYS A 8 3.690 11.035 4.521 1.00 0.42 C ATOM 119 CE LYS A 8 4.097 11.879 5.731 1.00 0.36 C ATOM 120 NZ LYS A 8 5.313 12.628 5.289 1.00 0.41 N ATOM 0 H LYS A 8 0.442 11.706 3.588 1.00 0.34 H new ATOM 0 HA LYS A 8 0.491 8.793 4.421 1.00 0.35 H new ATOM 0 HB2 LYS A 8 1.493 11.456 5.543 1.00 0.34 H new ATOM 0 HB3 LYS A 8 1.360 10.034 6.559 1.00 0.34 H new ATOM 0 HG2 LYS A 8 3.362 9.291 5.758 1.00 0.44 H new ATOM 0 HG3 LYS A 8 2.662 9.167 4.156 1.00 0.44 H new ATOM 0 HD2 LYS A 8 4.577 10.674 4.001 1.00 0.42 H new ATOM 0 HD3 LYS A 8 3.131 11.644 3.811 1.00 0.42 H new ATOM 0 HE2 LYS A 8 3.298 12.561 6.023 1.00 0.36 H new ATOM 0 HE3 LYS A 8 4.313 11.251 6.596 1.00 0.36 H new ATOM 0 HZ1 LYS A 8 5.711 13.151 6.095 1.00 0.41 H new ATOM 0 HZ2 LYS A 8 6.021 11.958 4.928 1.00 0.41 H new ATOM 0 HZ3 LYS A 8 5.054 13.297 4.536 1.00 0.41 H new ATOM 134 N ILE A 9 -1.545 11.174 5.405 1.00 0.27 N ATOM 135 CA ILE A 9 -2.872 11.355 6.073 1.00 0.29 C ATOM 136 C ILE A 9 -3.891 10.491 5.359 1.00 0.29 C ATOM 137 O ILE A 9 -4.774 9.919 5.970 1.00 0.32 O ATOM 138 CB ILE A 9 -3.214 12.844 5.952 1.00 0.31 C ATOM 139 CG1 ILE A 9 -4.573 13.126 6.606 1.00 0.39 C ATOM 140 CG2 ILE A 9 -3.276 13.265 4.476 1.00 0.30 C ATOM 141 CD1 ILE A 9 -4.721 12.292 7.881 1.00 0.42 C ATOM 0 H ILE A 9 -1.148 12.017 4.991 1.00 0.27 H new ATOM 0 HA ILE A 9 -2.862 11.060 7.122 1.00 0.29 H new ATOM 0 HB ILE A 9 -2.434 13.414 6.457 1.00 0.31 H new ATOM 0 HG12 ILE A 9 -4.659 14.186 6.843 1.00 0.39 H new ATOM 0 HG13 ILE A 9 -5.378 12.888 5.910 1.00 0.39 H new ATOM 0 HG21 ILE A 9 -3.520 14.325 4.410 1.00 0.30 H new ATOM 0 HG22 ILE A 9 -2.309 13.085 4.005 1.00 0.30 H new ATOM 0 HG23 ILE A 9 -4.043 12.684 3.964 1.00 0.30 H new ATOM 0 HD11 ILE A 9 -5.688 12.497 8.340 1.00 0.42 H new ATOM 0 HD12 ILE A 9 -4.655 11.233 7.633 1.00 0.42 H new ATOM 0 HD13 ILE A 9 -3.926 12.551 8.580 1.00 0.42 H new ATOM 153 N ILE A 10 -3.735 10.327 4.076 1.00 0.27 N ATOM 154 CA ILE A 10 -4.660 9.432 3.362 1.00 0.30 C ATOM 155 C ILE A 10 -4.148 7.994 3.501 1.00 0.27 C ATOM 156 O ILE A 10 -4.517 7.129 2.747 1.00 0.26 O ATOM 157 CB ILE A 10 -4.697 9.878 1.890 1.00 0.34 C ATOM 158 CG1 ILE A 10 -3.278 9.909 1.296 1.00 0.33 C ATOM 159 CG2 ILE A 10 -5.318 11.275 1.799 1.00 0.41 C ATOM 160 CD1 ILE A 10 -3.340 10.399 -0.154 1.00 0.38 C ATOM 0 H ILE A 10 -3.015 10.770 3.505 1.00 0.27 H new ATOM 0 HA ILE A 10 -5.669 9.475 3.772 1.00 0.30 H new ATOM 0 HB ILE A 10 -5.297 9.166 1.323 1.00 0.34 H new ATOM 0 HG12 ILE A 10 -2.640 10.567 1.886 1.00 0.33 H new ATOM 0 HG13 ILE A 10 -2.834 8.914 1.336 1.00 0.33 H new ATOM 0 HG21 ILE A 10 -5.346 11.594 0.757 1.00 0.41 H new ATOM 0 HG22 ILE A 10 -6.332 11.249 2.197 1.00 0.41 H new ATOM 0 HG23 ILE A 10 -4.719 11.978 2.378 1.00 0.41 H new ATOM 0 HD11 ILE A 10 -2.334 10.421 -0.574 1.00 0.38 H new ATOM 0 HD12 ILE A 10 -3.964 9.724 -0.740 1.00 0.38 H new ATOM 0 HD13 ILE A 10 -3.766 11.402 -0.181 1.00 0.38 H new ATOM 172 N SER A 11 -3.312 7.722 4.486 1.00 0.28 N ATOM 173 CA SER A 11 -2.807 6.327 4.667 1.00 0.27 C ATOM 174 C SER A 11 -3.998 5.362 4.673 1.00 0.26 C ATOM 175 O SER A 11 -3.972 4.315 4.052 1.00 0.28 O ATOM 176 CB SER A 11 -2.077 6.323 6.013 1.00 0.32 C ATOM 177 OG SER A 11 -1.930 4.981 6.462 1.00 0.44 O ATOM 0 H SER A 11 -2.965 8.402 5.162 1.00 0.28 H new ATOM 0 HA SER A 11 -2.137 6.011 3.867 1.00 0.27 H new ATOM 0 HB2 SER A 11 -1.099 6.794 5.911 1.00 0.32 H new ATOM 0 HB3 SER A 11 -2.637 6.905 6.745 1.00 0.32 H new ATOM 0 HG SER A 11 -1.462 4.974 7.323 1.00 0.44 H new ATOM 183 N SER A 12 -5.063 5.734 5.335 1.00 0.27 N ATOM 184 CA SER A 12 -6.274 4.857 5.341 1.00 0.27 C ATOM 185 C SER A 12 -6.861 4.770 3.910 1.00 0.24 C ATOM 186 O SER A 12 -6.941 3.692 3.356 1.00 0.24 O ATOM 187 CB SER A 12 -7.250 5.514 6.322 1.00 0.30 C ATOM 188 OG SER A 12 -8.584 5.158 5.975 1.00 0.36 O ATOM 0 H SER A 12 -5.148 6.600 5.868 1.00 0.27 H new ATOM 0 HA SER A 12 -6.054 3.834 5.647 1.00 0.27 H new ATOM 0 HB2 SER A 12 -7.030 5.193 7.340 1.00 0.30 H new ATOM 0 HB3 SER A 12 -7.133 6.597 6.297 1.00 0.30 H new ATOM 0 HG SER A 12 -9.208 5.577 6.604 1.00 0.36 H new ATOM 194 N PRO A 13 -7.229 5.908 3.341 1.00 0.23 N ATOM 195 CA PRO A 13 -7.780 5.932 1.955 1.00 0.23 C ATOM 196 C PRO A 13 -6.666 5.918 0.879 1.00 0.22 C ATOM 197 O PRO A 13 -6.853 6.428 -0.210 1.00 0.26 O ATOM 198 CB PRO A 13 -8.540 7.255 1.906 1.00 0.25 C ATOM 199 CG PRO A 13 -7.886 8.135 2.925 1.00 0.26 C ATOM 200 CD PRO A 13 -7.190 7.250 3.930 1.00 0.25 C ATOM 0 HA PRO A 13 -8.394 5.057 1.745 1.00 0.23 H new ATOM 0 HB2 PRO A 13 -8.487 7.700 0.912 1.00 0.25 H new ATOM 0 HB3 PRO A 13 -9.596 7.109 2.134 1.00 0.25 H new ATOM 0 HG2 PRO A 13 -7.171 8.804 2.447 1.00 0.26 H new ATOM 0 HG3 PRO A 13 -8.628 8.762 3.419 1.00 0.26 H new ATOM 0 HD2 PRO A 13 -6.164 7.577 4.101 1.00 0.25 H new ATOM 0 HD3 PRO A 13 -7.697 7.273 4.895 1.00 0.25 H new ATOM 208 N LEU A 14 -5.515 5.354 1.164 1.00 0.23 N ATOM 209 CA LEU A 14 -4.410 5.343 0.147 1.00 0.26 C ATOM 210 C LEU A 14 -3.391 4.234 0.446 1.00 0.27 C ATOM 211 O LEU A 14 -3.151 3.359 -0.365 1.00 0.31 O ATOM 212 CB LEU A 14 -3.751 6.717 0.308 1.00 0.26 C ATOM 213 CG LEU A 14 -3.159 7.210 -1.009 1.00 0.34 C ATOM 214 CD1 LEU A 14 -1.979 6.326 -1.413 1.00 0.46 C ATOM 215 CD2 LEU A 14 -4.224 7.169 -2.107 1.00 0.43 C ATOM 0 H LEU A 14 -5.292 4.903 2.051 1.00 0.23 H new ATOM 0 HA LEU A 14 -4.779 5.155 -0.861 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -4.487 7.435 0.669 1.00 0.26 H new ATOM 0 HB3 LEU A 14 -2.966 6.659 1.062 1.00 0.26 H new ATOM 0 HG LEU A 14 -2.814 8.236 -0.878 1.00 0.34 H new ATOM 0 HD11 LEU A 14 -1.562 6.684 -2.354 1.00 0.46 H new ATOM 0 HD12 LEU A 14 -1.213 6.365 -0.638 1.00 0.46 H new ATOM 0 HD13 LEU A 14 -2.320 5.298 -1.535 1.00 0.46 H new ATOM 0 HD21 LEU A 14 -3.794 7.522 -3.044 1.00 0.43 H new ATOM 0 HD22 LEU A 14 -4.578 6.146 -2.233 1.00 0.43 H new ATOM 0 HD23 LEU A 14 -5.060 7.810 -1.827 1.00 0.43 H new ATOM 227 N PHE A 15 -2.788 4.273 1.605 1.00 0.28 N ATOM 228 CA PHE A 15 -1.769 3.233 1.963 1.00 0.31 C ATOM 229 C PHE A 15 -2.396 1.845 1.994 1.00 0.29 C ATOM 230 O PHE A 15 -1.864 0.920 1.431 1.00 0.31 O ATOM 231 CB PHE A 15 -1.287 3.599 3.351 1.00 0.34 C ATOM 232 CG PHE A 15 0.129 4.120 3.286 1.00 0.45 C ATOM 233 CD1 PHE A 15 0.381 5.408 2.797 1.00 0.52 C ATOM 234 CD2 PHE A 15 1.189 3.314 3.714 1.00 0.69 C ATOM 235 CE1 PHE A 15 1.694 5.890 2.737 1.00 0.64 C ATOM 236 CE2 PHE A 15 2.503 3.794 3.654 1.00 0.80 C ATOM 237 CZ PHE A 15 2.757 5.082 3.166 1.00 0.71 C ATOM 0 H PHE A 15 -2.955 4.979 2.322 1.00 0.28 H new ATOM 0 HA PHE A 15 -0.960 3.208 1.233 1.00 0.31 H new ATOM 0 HB2 PHE A 15 -1.942 4.355 3.785 1.00 0.34 H new ATOM 0 HB3 PHE A 15 -1.333 2.726 4.002 1.00 0.34 H new ATOM 0 HD1 PHE A 15 -0.438 6.030 2.466 1.00 0.52 H new ATOM 0 HD2 PHE A 15 0.994 2.321 4.091 1.00 0.69 H new ATOM 0 HE1 PHE A 15 1.888 6.883 2.361 1.00 0.64 H new ATOM 0 HE2 PHE A 15 3.321 3.171 3.984 1.00 0.80 H new ATOM 0 HZ PHE A 15 3.770 5.453 3.120 1.00 0.71 H new ATOM 247 N LYS A 16 -3.528 1.691 2.641 1.00 0.26 N ATOM 248 CA LYS A 16 -4.189 0.343 2.689 1.00 0.26 C ATOM 249 C LYS A 16 -4.297 -0.250 1.276 1.00 0.27 C ATOM 250 O LYS A 16 -4.420 -1.445 1.102 1.00 0.28 O ATOM 251 CB LYS A 16 -5.576 0.594 3.295 1.00 0.27 C ATOM 252 CG LYS A 16 -6.656 0.669 2.200 1.00 0.28 C ATOM 253 CD LYS A 16 -6.386 1.874 1.292 1.00 0.26 C ATOM 254 CE LYS A 16 -7.701 2.497 0.827 1.00 0.29 C ATOM 255 NZ LYS A 16 -7.421 2.972 -0.567 1.00 0.34 N ATOM 0 H LYS A 16 -4.021 2.434 3.135 1.00 0.26 H new ATOM 0 HA LYS A 16 -3.621 -0.375 3.281 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -5.820 -0.204 3.996 1.00 0.27 H new ATOM 0 HB3 LYS A 16 -5.565 1.524 3.863 1.00 0.27 H new ATOM 0 HG2 LYS A 16 -6.656 -0.249 1.612 1.00 0.28 H new ATOM 0 HG3 LYS A 16 -7.643 0.757 2.654 1.00 0.28 H new ATOM 0 HD2 LYS A 16 -5.795 2.616 1.828 1.00 0.26 H new ATOM 0 HD3 LYS A 16 -5.799 1.562 0.428 1.00 0.26 H new ATOM 0 HE2 LYS A 16 -8.512 1.769 0.843 1.00 0.29 H new ATOM 0 HE3 LYS A 16 -8.000 3.321 1.474 1.00 0.29 H new ATOM 0 HZ1 LYS A 16 -8.309 3.274 -1.016 1.00 0.34 H new ATOM 0 HZ2 LYS A 16 -6.759 3.774 -0.534 1.00 0.34 H new ATOM 0 HZ3 LYS A 16 -7.000 2.198 -1.120 1.00 0.34 H new ATOM 269 N THR A 17 -4.227 0.581 0.270 1.00 0.28 N ATOM 270 CA THR A 17 -4.296 0.091 -1.125 1.00 0.32 C ATOM 271 C THR A 17 -2.896 -0.340 -1.501 1.00 0.35 C ATOM 272 O THR A 17 -2.684 -1.418 -2.018 1.00 0.38 O ATOM 273 CB THR A 17 -4.764 1.288 -1.949 1.00 0.34 C ATOM 274 OG1 THR A 17 -6.190 1.359 -1.908 1.00 0.35 O ATOM 275 CG2 THR A 17 -4.283 1.122 -3.385 1.00 0.40 C ATOM 0 H THR A 17 -4.124 1.591 0.364 1.00 0.28 H new ATOM 0 HA THR A 17 -4.971 -0.751 -1.281 1.00 0.32 H new ATOM 0 HB THR A 17 -4.353 2.211 -1.540 1.00 0.34 H new ATOM 0 HG1 THR A 17 -6.546 0.549 -1.487 1.00 0.35 H new ATOM 0 HG21 THR A 17 -4.613 1.973 -3.980 1.00 0.40 H new ATOM 0 HG22 THR A 17 -3.194 1.069 -3.400 1.00 0.40 H new ATOM 0 HG23 THR A 17 -4.697 0.204 -3.803 1.00 0.40 H new ATOM 283 N LEU A 18 -1.924 0.465 -1.151 1.00 0.36 N ATOM 284 CA LEU A 18 -0.525 0.058 -1.391 1.00 0.41 C ATOM 285 C LEU A 18 -0.264 -1.138 -0.480 1.00 0.39 C ATOM 286 O LEU A 18 0.516 -2.022 -0.786 1.00 0.42 O ATOM 287 CB LEU A 18 0.338 1.259 -0.997 1.00 0.45 C ATOM 288 CG LEU A 18 1.521 1.352 -1.962 1.00 0.54 C ATOM 289 CD1 LEU A 18 2.295 0.031 -1.942 1.00 0.59 C ATOM 290 CD2 LEU A 18 0.998 1.608 -3.378 1.00 0.60 C ATOM 0 H LEU A 18 -2.047 1.378 -0.713 1.00 0.36 H new ATOM 0 HA LEU A 18 -0.310 -0.222 -2.422 1.00 0.41 H new ATOM 0 HB2 LEU A 18 -0.251 2.175 -1.033 1.00 0.45 H new ATOM 0 HB3 LEU A 18 0.694 1.148 0.027 1.00 0.45 H new ATOM 0 HG LEU A 18 2.178 2.167 -1.659 1.00 0.54 H new ATOM 0 HD11 LEU A 18 3.139 0.093 -2.629 1.00 0.59 H new ATOM 0 HD12 LEU A 18 2.661 -0.161 -0.933 1.00 0.59 H new ATOM 0 HD13 LEU A 18 1.636 -0.781 -2.250 1.00 0.59 H new ATOM 0 HD21 LEU A 18 1.838 1.675 -4.069 1.00 0.60 H new ATOM 0 HD22 LEU A 18 0.345 0.788 -3.678 1.00 0.60 H new ATOM 0 HD23 LEU A 18 0.438 2.543 -3.396 1.00 0.60 H new ATOM 302 N LEU A 19 -0.979 -1.195 0.621 1.00 0.35 N ATOM 303 CA LEU A 19 -0.836 -2.356 1.531 1.00 0.35 C ATOM 304 C LEU A 19 -1.577 -3.518 0.892 1.00 0.34 C ATOM 305 O LEU A 19 -1.071 -4.618 0.814 1.00 0.35 O ATOM 306 CB LEU A 19 -1.493 -1.961 2.846 1.00 0.34 C ATOM 307 CG LEU A 19 -0.657 -0.891 3.553 1.00 0.39 C ATOM 308 CD1 LEU A 19 -1.439 -0.340 4.746 1.00 0.44 C ATOM 309 CD2 LEU A 19 0.649 -1.510 4.052 1.00 0.47 C ATOM 0 H LEU A 19 -1.650 -0.487 0.919 1.00 0.35 H new ATOM 0 HA LEU A 19 0.202 -2.640 1.705 1.00 0.35 H new ATOM 0 HB2 LEU A 19 -2.498 -1.583 2.660 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -1.595 -2.836 3.488 1.00 0.34 H new ATOM 0 HG LEU A 19 -0.436 -0.085 2.854 1.00 0.39 H new ATOM 0 HD11 LEU A 19 -0.845 0.422 5.250 1.00 0.44 H new ATOM 0 HD12 LEU A 19 -2.373 0.101 4.397 1.00 0.44 H new ATOM 0 HD13 LEU A 19 -1.658 -1.149 5.443 1.00 0.44 H new ATOM 0 HD21 LEU A 19 1.244 -0.748 4.555 1.00 0.47 H new ATOM 0 HD22 LEU A 19 0.426 -2.316 4.751 1.00 0.47 H new ATOM 0 HD23 LEU A 19 1.210 -1.908 3.206 1.00 0.47 H new ATOM 321 N SER A 20 -2.760 -3.265 0.369 1.00 0.33 N ATOM 322 CA SER A 20 -3.493 -4.351 -0.333 1.00 0.36 C ATOM 323 C SER A 20 -2.613 -4.794 -1.496 1.00 0.37 C ATOM 324 O SER A 20 -2.538 -5.963 -1.828 1.00 0.38 O ATOM 325 CB SER A 20 -4.795 -3.728 -0.838 1.00 0.38 C ATOM 326 OG SER A 20 -5.604 -3.362 0.275 1.00 0.37 O ATOM 0 H SER A 20 -3.236 -2.363 0.402 1.00 0.33 H new ATOM 0 HA SER A 20 -3.715 -5.212 0.298 1.00 0.36 H new ATOM 0 HB2 SER A 20 -4.579 -2.852 -1.449 1.00 0.38 H new ATOM 0 HB3 SER A 20 -5.328 -4.436 -1.473 1.00 0.38 H new ATOM 0 HG SER A 20 -5.574 -2.390 0.396 1.00 0.37 H new ATOM 332 N ALA A 21 -1.902 -3.856 -2.091 1.00 0.39 N ATOM 333 CA ALA A 21 -0.984 -4.211 -3.194 1.00 0.42 C ATOM 334 C ALA A 21 0.085 -5.152 -2.663 1.00 0.39 C ATOM 335 O ALA A 21 0.379 -6.182 -3.244 1.00 0.42 O ATOM 336 CB ALA A 21 -0.368 -2.888 -3.639 1.00 0.46 C ATOM 0 H ALA A 21 -1.928 -2.865 -1.850 1.00 0.39 H new ATOM 0 HA ALA A 21 -1.484 -4.714 -4.022 1.00 0.42 H new ATOM 0 HB1 ALA A 21 0.328 -3.068 -4.458 1.00 0.46 H new ATOM 0 HB2 ALA A 21 -1.156 -2.214 -3.974 1.00 0.46 H new ATOM 0 HB3 ALA A 21 0.165 -2.435 -2.803 1.00 0.46 H new ATOM 342 N VAL A 22 0.634 -4.813 -1.535 1.00 0.36 N ATOM 343 CA VAL A 22 1.665 -5.677 -0.906 1.00 0.36 C ATOM 344 C VAL A 22 1.008 -6.955 -0.400 1.00 0.33 C ATOM 345 O VAL A 22 1.537 -8.038 -0.548 1.00 0.32 O ATOM 346 CB VAL A 22 2.194 -4.816 0.223 1.00 0.39 C ATOM 347 CG1 VAL A 22 1.800 -5.399 1.587 1.00 0.41 C ATOM 348 CG2 VAL A 22 3.711 -4.745 0.110 1.00 0.47 C ATOM 0 H VAL A 22 0.410 -3.964 -1.016 1.00 0.36 H new ATOM 0 HA VAL A 22 2.462 -5.997 -1.577 1.00 0.36 H new ATOM 0 HB VAL A 22 1.762 -3.818 0.146 1.00 0.39 H new ATOM 0 HG11 VAL A 22 2.191 -4.763 2.381 1.00 0.41 H new ATOM 0 HG12 VAL A 22 0.714 -5.447 1.662 1.00 0.41 H new ATOM 0 HG13 VAL A 22 2.215 -6.402 1.688 1.00 0.41 H new ATOM 0 HG21 VAL A 22 4.107 -4.128 0.916 1.00 0.47 H new ATOM 0 HG22 VAL A 22 4.129 -5.749 0.182 1.00 0.47 H new ATOM 0 HG23 VAL A 22 3.984 -4.307 -0.850 1.00 0.47 H new ATOM 358 N GLY A 23 -0.173 -6.832 0.149 1.00 0.33 N ATOM 359 CA GLY A 23 -0.910 -8.040 0.619 1.00 0.34 C ATOM 360 C GLY A 23 -1.062 -8.985 -0.573 1.00 0.33 C ATOM 361 O GLY A 23 -1.238 -10.168 -0.425 1.00 0.34 O ATOM 0 H GLY A 23 -0.658 -5.946 0.292 1.00 0.33 H new ATOM 0 HA2 GLY A 23 -0.367 -8.529 1.428 1.00 0.34 H new ATOM 0 HA3 GLY A 23 -1.887 -7.762 1.014 1.00 0.34 H new ATOM 365 N SER A 24 -0.950 -8.463 -1.763 1.00 0.34 N ATOM 366 CA SER A 24 -1.047 -9.323 -2.980 1.00 0.37 C ATOM 367 C SER A 24 0.365 -9.713 -3.449 1.00 0.35 C ATOM 368 O SER A 24 0.572 -10.738 -4.064 1.00 0.36 O ATOM 369 CB SER A 24 -1.755 -8.453 -4.026 1.00 0.46 C ATOM 370 OG SER A 24 -0.793 -7.701 -4.764 1.00 0.48 O ATOM 0 H SER A 24 -0.795 -7.472 -1.948 1.00 0.34 H new ATOM 0 HA SER A 24 -1.591 -10.251 -2.801 1.00 0.37 H new ATOM 0 HB2 SER A 24 -2.335 -9.081 -4.702 1.00 0.46 H new ATOM 0 HB3 SER A 24 -2.458 -7.779 -3.536 1.00 0.46 H new ATOM 0 HG SER A 24 -0.601 -6.863 -4.293 1.00 0.48 H new ATOM 376 N ALA A 25 1.340 -8.909 -3.127 1.00 0.34 N ATOM 377 CA ALA A 25 2.750 -9.217 -3.531 1.00 0.36 C ATOM 378 C ALA A 25 3.439 -10.047 -2.444 1.00 0.29 C ATOM 379 O ALA A 25 4.402 -10.745 -2.692 1.00 0.31 O ATOM 380 CB ALA A 25 3.422 -7.850 -3.677 1.00 0.43 C ATOM 0 H ALA A 25 1.224 -8.045 -2.598 1.00 0.34 H new ATOM 0 HA ALA A 25 2.804 -9.797 -4.452 1.00 0.36 H new ATOM 0 HB1 ALA A 25 4.462 -7.986 -3.972 1.00 0.43 H new ATOM 0 HB2 ALA A 25 2.902 -7.268 -4.438 1.00 0.43 H new ATOM 0 HB3 ALA A 25 3.381 -7.321 -2.725 1.00 0.43 H new ATOM 386 N LEU A 26 2.936 -9.973 -1.246 1.00 0.26 N ATOM 387 CA LEU A 26 3.524 -10.741 -0.115 1.00 0.24 C ATOM 388 C LEU A 26 2.649 -11.958 0.185 1.00 0.24 C ATOM 389 O LEU A 26 3.135 -13.040 0.454 1.00 0.29 O ATOM 390 CB LEU A 26 3.502 -9.756 1.062 1.00 0.29 C ATOM 391 CG LEU A 26 4.870 -9.724 1.752 1.00 0.39 C ATOM 392 CD1 LEU A 26 5.265 -11.136 2.194 1.00 0.46 C ATOM 393 CD2 LEU A 26 5.921 -9.183 0.780 1.00 0.49 C ATOM 0 H LEU A 26 2.128 -9.403 -0.998 1.00 0.26 H new ATOM 0 HA LEU A 26 4.528 -11.111 -0.323 1.00 0.24 H new ATOM 0 HB2 LEU A 26 3.243 -8.759 0.706 1.00 0.29 H new ATOM 0 HB3 LEU A 26 2.733 -10.049 1.777 1.00 0.29 H new ATOM 0 HG LEU A 26 4.813 -9.077 2.627 1.00 0.39 H new ATOM 0 HD11 LEU A 26 6.238 -11.105 2.684 1.00 0.46 H new ATOM 0 HD12 LEU A 26 4.520 -11.521 2.891 1.00 0.46 H new ATOM 0 HD13 LEU A 26 5.318 -11.789 1.323 1.00 0.46 H new ATOM 0 HD21 LEU A 26 6.894 -9.160 1.271 1.00 0.49 H new ATOM 0 HD22 LEU A 26 5.972 -9.829 -0.097 1.00 0.49 H new ATOM 0 HD23 LEU A 26 5.647 -8.174 0.472 1.00 0.49 H new ATOM 405 N SER A 27 1.356 -11.782 0.136 1.00 0.24 N ATOM 406 CA SER A 27 0.425 -12.910 0.417 1.00 0.28 C ATOM 407 C SER A 27 0.074 -13.664 -0.870 1.00 0.28 C ATOM 408 O SER A 27 -0.091 -14.866 -0.859 1.00 0.36 O ATOM 409 CB SER A 27 -0.813 -12.234 0.989 1.00 0.32 C ATOM 410 OG SER A 27 -1.342 -13.021 2.053 1.00 0.41 O ATOM 0 H SER A 27 0.902 -10.897 -0.089 1.00 0.24 H new ATOM 0 HA SER A 27 0.858 -13.646 1.094 1.00 0.28 H new ATOM 0 HB2 SER A 27 -0.560 -11.238 1.352 1.00 0.32 H new ATOM 0 HB3 SER A 27 -1.564 -12.108 0.209 1.00 0.32 H new ATOM 0 HG SER A 27 -2.138 -12.582 2.420 1.00 0.41 H new ATOM 416 N SER A 28 -0.044 -12.973 -1.981 1.00 0.27 N ATOM 417 CA SER A 28 -0.392 -13.672 -3.257 1.00 0.33 C ATOM 418 C SER A 28 0.879 -14.008 -4.045 1.00 0.34 C ATOM 419 O SER A 28 1.074 -15.126 -4.476 1.00 0.40 O ATOM 420 CB SER A 28 -1.265 -12.677 -4.022 1.00 0.38 C ATOM 421 OG SER A 28 -2.339 -13.372 -4.649 1.00 0.46 O ATOM 0 H SER A 28 0.085 -11.964 -2.058 1.00 0.27 H new ATOM 0 HA SER A 28 -0.908 -14.617 -3.087 1.00 0.33 H new ATOM 0 HB2 SER A 28 -1.655 -11.921 -3.341 1.00 0.38 H new ATOM 0 HB3 SER A 28 -0.669 -12.155 -4.771 1.00 0.38 H new ATOM 0 HG SER A 28 -2.900 -12.734 -5.138 1.00 0.46 H new ATOM 427 N SER A 29 1.742 -13.043 -4.232 1.00 0.35 N ATOM 428 CA SER A 29 3.011 -13.294 -4.991 1.00 0.41 C ATOM 429 C SER A 29 4.108 -13.846 -4.063 1.00 0.41 C ATOM 430 O SER A 29 5.152 -14.270 -4.520 1.00 0.56 O ATOM 431 CB SER A 29 3.428 -11.929 -5.547 1.00 0.49 C ATOM 432 OG SER A 29 2.344 -11.352 -6.275 1.00 0.54 O ATOM 0 H SER A 29 1.625 -12.088 -3.892 1.00 0.35 H new ATOM 0 HA SER A 29 2.864 -14.033 -5.779 1.00 0.41 H new ATOM 0 HB2 SER A 29 3.723 -11.269 -4.732 1.00 0.49 H new ATOM 0 HB3 SER A 29 4.296 -12.040 -6.197 1.00 0.49 H new ATOM 0 HG SER A 29 1.644 -11.069 -5.650 1.00 0.54 H new ATOM 438 N GLY A 30 3.884 -13.845 -2.768 1.00 0.34 N ATOM 439 CA GLY A 30 4.915 -14.372 -1.821 1.00 0.38 C ATOM 440 C GLY A 30 4.424 -15.692 -1.227 1.00 0.39 C ATOM 441 O GLY A 30 4.919 -16.750 -1.561 1.00 0.50 O ATOM 0 H GLY A 30 3.030 -13.501 -2.328 1.00 0.34 H new ATOM 0 HA2 GLY A 30 5.861 -14.523 -2.341 1.00 0.38 H new ATOM 0 HA3 GLY A 30 5.100 -13.649 -1.027 1.00 0.38 H new ATOM 445 N GLY A 31 3.451 -15.635 -0.353 1.00 0.35 N ATOM 446 CA GLY A 31 2.915 -16.888 0.265 1.00 0.44 C ATOM 447 C GLY A 31 2.126 -17.688 -0.779 1.00 0.41 C ATOM 448 O GLY A 31 2.450 -18.825 -1.069 1.00 0.50 O ATOM 0 H GLY A 31 3.003 -14.774 -0.040 1.00 0.35 H new ATOM 0 HA2 GLY A 31 3.735 -17.491 0.655 1.00 0.44 H new ATOM 0 HA3 GLY A 31 2.271 -16.641 1.109 1.00 0.44 H new ATOM 452 N GLN A 32 1.088 -17.099 -1.337 1.00 0.40 N ATOM 453 CA GLN A 32 0.239 -17.795 -2.369 1.00 0.50 C ATOM 454 C GLN A 32 -0.526 -18.979 -1.749 1.00 0.57 C ATOM 455 O GLN A 32 -1.742 -19.003 -1.766 1.00 0.71 O ATOM 456 CB GLN A 32 1.206 -18.269 -3.463 1.00 0.55 C ATOM 457 CG GLN A 32 0.406 -18.786 -4.668 1.00 0.73 C ATOM 458 CD GLN A 32 1.012 -20.101 -5.163 1.00 0.81 C ATOM 459 OE1 GLN A 32 1.816 -20.109 -6.071 1.00 0.96 O ATOM 460 NE2 GLN A 32 0.656 -21.222 -4.611 1.00 0.80 N ATOM 0 H GLN A 32 0.788 -16.149 -1.117 1.00 0.40 H new ATOM 0 HA GLN A 32 -0.518 -17.126 -2.777 1.00 0.50 H new ATOM 0 HB2 GLN A 32 1.855 -17.449 -3.769 1.00 0.55 H new ATOM 0 HB3 GLN A 32 1.851 -19.058 -3.076 1.00 0.55 H new ATOM 0 HG2 GLN A 32 -0.636 -18.938 -4.387 1.00 0.73 H new ATOM 0 HG3 GLN A 32 0.416 -18.046 -5.468 1.00 0.73 H new ATOM 0 HE21 GLN A 32 -0.020 -21.222 -3.847 1.00 0.80 H new ATOM 0 HE22 GLN A 32 1.052 -22.102 -4.942 1.00 0.80 H new ATOM 469 N GLU A 33 0.183 -19.946 -1.203 1.00 0.57 N ATOM 470 CA GLU A 33 -0.473 -21.140 -0.565 1.00 0.72 C ATOM 471 C GLU A 33 -1.323 -21.934 -1.583 1.00 0.78 C ATOM 472 O GLU A 33 -1.168 -21.710 -2.775 1.00 0.76 O ATOM 473 CB GLU A 33 -1.346 -20.566 0.561 1.00 0.85 C ATOM 474 CG GLU A 33 -0.463 -20.180 1.758 1.00 0.89 C ATOM 475 CD GLU A 33 -0.525 -18.667 1.982 1.00 0.81 C ATOM 476 OE1 GLU A 33 -1.531 -18.202 2.489 1.00 1.13 O ATOM 477 OE2 GLU A 33 0.440 -17.999 1.650 1.00 0.61 O ATOM 478 OXT GLU A 33 -2.101 -22.772 -1.150 1.00 0.93 O ATOM 0 H GLU A 33 1.202 -19.958 -1.172 1.00 0.57 H new ATOM 0 HA GLU A 33 0.265 -21.847 -0.187 1.00 0.72 H new ATOM 0 HB2 GLU A 33 -1.891 -19.693 0.202 1.00 0.85 H new ATOM 0 HB3 GLU A 33 -2.090 -21.301 0.868 1.00 0.85 H new ATOM 0 HG2 GLU A 33 -0.799 -20.703 2.653 1.00 0.89 H new ATOM 0 HG3 GLU A 33 0.567 -20.488 1.576 1.00 0.89 H new TER 485 GLU A 33