USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 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+ -173:sc= -0.082 (180deg=-0.177) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 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 -47:sc= 0.0828 USER MOD Single : A 28 SER OG : rot 84:sc= 1.31 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.044 X(o=-0.044,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.167 1.075 0.133 1.00 0.04 N ATOM 2 CA GLY A 1 2.173 0.036 0.251 1.00 22.11 C ATOM 3 C GLY A 1 1.831 -1.197 -0.562 1.00 44.10 C ATOM 4 O GLY A 1 2.700 -2.021 -0.849 1.00 42.54 O ATOM 0 H1 GLY A 1 1.501 1.937 0.608 1.00 0.04 H new ATOM 0 H2 GLY A 1 0.994 1.278 -0.872 1.00 0.04 H new ATOM 0 H3 GLY A 1 0.283 0.755 0.578 1.00 0.04 H new ATOM 0 HA2 GLY A 1 3.136 0.428 -0.077 1.00 22.11 H new ATOM 0 HA3 GLY A 1 2.282 -0.242 1.299 1.00 22.11 H new ATOM 8 N PHE A 2 0.562 -1.326 -0.933 1.00 12.11 N ATOM 9 CA PHE A 2 0.106 -2.469 -1.716 1.00 3.14 C ATOM 10 C PHE A 2 0.689 -2.430 -3.125 1.00 41.43 C ATOM 11 O PHE A 2 0.608 -3.406 -3.870 1.00 74.43 O ATOM 12 CB PHE A 2 -1.422 -2.491 -1.784 1.00 11.32 C ATOM 13 CG PHE A 2 -2.054 -3.412 -0.780 1.00 22.21 C ATOM 14 CD1 PHE A 2 -2.246 -4.752 -1.075 1.00 32.31 C ATOM 15 CD2 PHE A 2 -2.455 -2.939 0.459 1.00 44.41 C ATOM 16 CE1 PHE A 2 -2.828 -5.602 -0.153 1.00 60.12 C ATOM 17 CE2 PHE A 2 -3.037 -3.784 1.385 1.00 44.21 C ATOM 18 CZ PHE A 2 -3.223 -5.118 1.079 1.00 45.44 C ATOM 0 H PHE A 2 -0.170 -0.653 -0.704 1.00 12.11 H new ATOM 0 HA PHE A 2 0.453 -3.377 -1.223 1.00 3.14 H new ATOM 0 HB2 PHE A 2 -1.799 -1.481 -1.626 1.00 11.32 H new ATOM 0 HB3 PHE A 2 -1.729 -2.793 -2.785 1.00 11.32 H new ATOM 0 HD1 PHE A 2 -1.938 -5.137 -2.036 1.00 32.31 H new ATOM 0 HD2 PHE A 2 -2.311 -1.897 0.704 1.00 44.41 H new ATOM 0 HE1 PHE A 2 -2.974 -6.644 -0.396 1.00 60.12 H new ATOM 0 HE2 PHE A 2 -3.346 -3.402 2.347 1.00 44.21 H new ATOM 0 HZ PHE A 2 -3.676 -5.781 1.801 1.00 45.44 H new ATOM 28 N PHE A 3 1.277 -1.293 -3.485 1.00 33.13 N ATOM 29 CA PHE A 3 1.872 -1.125 -4.805 1.00 40.51 C ATOM 30 C PHE A 3 3.395 -1.110 -4.717 1.00 43.21 C ATOM 31 O PHE A 3 4.087 -1.264 -5.723 1.00 3.00 O ATOM 32 CB PHE A 3 1.375 0.171 -5.451 1.00 33.54 C ATOM 33 CG PHE A 3 -0.109 0.193 -5.682 1.00 51.44 C ATOM 34 CD1 PHE A 3 -0.666 -0.475 -6.761 1.00 4.01 C ATOM 35 CD2 PHE A 3 -0.947 0.884 -4.822 1.00 34.11 C ATOM 36 CE1 PHE A 3 -2.031 -0.456 -6.977 1.00 23.21 C ATOM 37 CE2 PHE A 3 -2.313 0.906 -5.033 1.00 32.24 C ATOM 38 CZ PHE A 3 -2.855 0.236 -6.112 1.00 54.00 C ATOM 0 H PHE A 3 1.354 -0.475 -2.881 1.00 33.13 H new ATOM 0 HA PHE A 3 1.569 -1.971 -5.423 1.00 40.51 H new ATOM 0 HB2 PHE A 3 1.648 1.013 -4.815 1.00 33.54 H new ATOM 0 HB3 PHE A 3 1.885 0.312 -6.404 1.00 33.54 H new ATOM 0 HD1 PHE A 3 -0.026 -1.017 -7.441 1.00 4.01 H new ATOM 0 HD2 PHE A 3 -0.528 1.411 -3.977 1.00 34.11 H new ATOM 0 HE1 PHE A 3 -2.452 -0.982 -7.821 1.00 23.21 H new ATOM 0 HE2 PHE A 3 -2.956 1.447 -4.354 1.00 32.24 H new ATOM 0 HZ PHE A 3 -3.922 0.253 -6.279 1.00 54.00 H new ATOM 48 N ALA A 4 3.910 -0.923 -3.506 1.00 42.33 N ATOM 49 CA ALA A 4 5.351 -0.889 -3.286 1.00 34.04 C ATOM 50 C ALA A 4 5.780 -1.968 -2.297 1.00 51.21 C ATOM 51 O ALA A 4 6.868 -1.902 -1.724 1.00 3.30 O ATOM 52 CB ALA A 4 5.776 0.485 -2.789 1.00 25.43 C ATOM 0 H ALA A 4 3.351 -0.793 -2.663 1.00 42.33 H new ATOM 0 HA ALA A 4 5.845 -1.088 -4.237 1.00 34.04 H new ATOM 0 HB1 ALA A 4 6.854 0.497 -2.629 1.00 25.43 H new ATOM 0 HB2 ALA A 4 5.511 1.238 -3.531 1.00 25.43 H new ATOM 0 HB3 ALA A 4 5.267 0.706 -1.851 1.00 25.43 H new ATOM 58 N LEU A 5 4.919 -2.960 -2.101 1.00 32.12 N ATOM 59 CA LEU A 5 5.209 -4.054 -1.180 1.00 52.11 C ATOM 60 C LEU A 5 6.097 -5.102 -1.842 1.00 63.03 C ATOM 61 O LEU A 5 6.637 -5.984 -1.174 1.00 31.32 O ATOM 62 CB LEU A 5 3.908 -4.701 -0.700 1.00 5.10 C ATOM 63 CG LEU A 5 4.052 -6.044 0.017 1.00 52.12 C ATOM 64 CD1 LEU A 5 2.979 -6.197 1.084 1.00 53.24 C ATOM 65 CD2 LEU A 5 3.982 -7.191 -0.981 1.00 11.03 C ATOM 0 H LEU A 5 4.014 -3.030 -2.567 1.00 32.12 H new ATOM 0 HA LEU A 5 5.741 -3.643 -0.322 1.00 52.11 H new ATOM 0 HB2 LEU A 5 3.406 -4.005 -0.028 1.00 5.10 H new ATOM 0 HB3 LEU A 5 3.255 -4.840 -1.562 1.00 5.10 H new ATOM 0 HG LEU A 5 5.027 -6.072 0.505 1.00 52.12 H new ATOM 0 HD11 LEU A 5 3.097 -7.159 1.584 1.00 53.24 H new ATOM 0 HD12 LEU A 5 3.075 -5.394 1.815 1.00 53.24 H new ATOM 0 HD13 LEU A 5 1.994 -6.148 0.619 1.00 53.24 H new ATOM 0 HD21 LEU A 5 4.086 -8.139 -0.453 1.00 11.03 H new ATOM 0 HD22 LEU A 5 3.022 -7.166 -1.497 1.00 11.03 H new ATOM 0 HD23 LEU A 5 4.787 -7.090 -1.708 1.00 11.03 H new ATOM 77 N ILE A 6 6.246 -4.998 -3.158 1.00 44.55 N ATOM 78 CA ILE A 6 7.072 -5.934 -3.910 1.00 23.30 C ATOM 79 C ILE A 6 8.524 -5.882 -3.446 1.00 30.22 C ATOM 80 O ILE A 6 9.133 -6.900 -3.114 1.00 54.33 O ATOM 81 CB ILE A 6 7.018 -5.646 -5.422 1.00 11.52 C ATOM 82 CG1 ILE A 6 5.839 -6.382 -6.062 1.00 24.23 C ATOM 83 CG2 ILE A 6 8.326 -6.050 -6.086 1.00 13.43 C ATOM 84 CD1 ILE A 6 4.573 -6.329 -5.236 1.00 22.22 C ATOM 0 H ILE A 6 5.805 -4.274 -3.726 1.00 44.55 H new ATOM 0 HA ILE A 6 6.668 -6.929 -3.724 1.00 23.30 H new ATOM 0 HB ILE A 6 6.876 -4.575 -5.568 1.00 11.52 H new ATOM 0 HG12 ILE A 6 5.641 -5.950 -7.043 1.00 24.23 H new ATOM 0 HG13 ILE A 6 6.115 -7.424 -6.222 1.00 24.23 H new ATOM 0 HG21 ILE A 6 8.272 -5.840 -7.154 1.00 13.43 H new ATOM 0 HG22 ILE A 6 9.147 -5.484 -5.646 1.00 13.43 H new ATOM 0 HG23 ILE A 6 8.497 -7.116 -5.934 1.00 13.43 H new ATOM 0 HD11 ILE A 6 3.780 -6.871 -5.751 1.00 22.22 H new ATOM 0 HD12 ILE A 6 4.754 -6.787 -4.264 1.00 22.22 H new ATOM 0 HD13 ILE A 6 4.272 -5.291 -5.098 1.00 22.22 H new ATOM 96 N PRO A 7 9.093 -4.668 -3.419 1.00 63.01 N ATOM 97 CA PRO A 7 10.480 -4.453 -2.995 1.00 31.14 C ATOM 98 C PRO A 7 10.671 -4.683 -1.499 1.00 73.43 C ATOM 99 O PRO A 7 11.761 -5.034 -1.049 1.00 5.04 O ATOM 100 CB PRO A 7 10.735 -2.985 -3.346 1.00 61.45 C ATOM 101 CG PRO A 7 9.387 -2.352 -3.332 1.00 75.43 C ATOM 102 CD PRO A 7 8.427 -3.411 -3.801 1.00 21.44 C ATOM 0 HA PRO A 7 11.166 -5.147 -3.480 1.00 31.14 H new ATOM 0 HB2 PRO A 7 11.401 -2.515 -2.622 1.00 61.45 H new ATOM 0 HB3 PRO A 7 11.208 -2.888 -4.323 1.00 61.45 H new ATOM 0 HG2 PRO A 7 9.128 -2.007 -2.331 1.00 75.43 H new ATOM 0 HG3 PRO A 7 9.358 -1.481 -3.987 1.00 75.43 H new ATOM 0 HD2 PRO A 7 7.453 -3.311 -3.322 1.00 21.44 H new ATOM 0 HD3 PRO A 7 8.261 -3.355 -4.877 1.00 21.44 H new ATOM 110 N LYS A 8 9.603 -4.485 -0.734 1.00 0.42 N ATOM 111 CA LYS A 8 9.651 -4.672 0.711 1.00 25.13 C ATOM 112 C LYS A 8 9.434 -6.137 1.078 1.00 54.35 C ATOM 113 O LYS A 8 9.832 -6.583 2.154 1.00 43.22 O ATOM 114 CB LYS A 8 8.595 -3.802 1.395 1.00 55.21 C ATOM 115 CG LYS A 8 8.449 -2.423 0.775 1.00 15.22 C ATOM 116 CD LYS A 8 9.595 -1.509 1.172 1.00 4.34 C ATOM 117 CE LYS A 8 9.301 -0.059 0.820 1.00 55.25 C ATOM 118 NZ LYS A 8 10.290 0.488 -0.150 1.00 14.30 N ATOM 0 H LYS A 8 8.693 -4.195 -1.091 1.00 0.42 H new ATOM 0 HA LYS A 8 10.640 -4.371 1.058 1.00 25.13 H new ATOM 0 HB2 LYS A 8 7.633 -4.313 1.354 1.00 55.21 H new ATOM 0 HB3 LYS A 8 8.853 -3.692 2.448 1.00 55.21 H new ATOM 0 HG2 LYS A 8 8.414 -2.513 -0.311 1.00 15.22 H new ATOM 0 HG3 LYS A 8 7.504 -1.980 1.089 1.00 15.22 H new ATOM 0 HD2 LYS A 8 9.775 -1.595 2.244 1.00 4.34 H new ATOM 0 HD3 LYS A 8 10.507 -1.829 0.669 1.00 4.34 H new ATOM 0 HE2 LYS A 8 8.299 0.016 0.398 1.00 55.25 H new ATOM 0 HE3 LYS A 8 9.311 0.544 1.728 1.00 55.25 H new ATOM 0 HZ1 LYS A 8 10.055 1.478 -0.364 1.00 14.30 H new ATOM 0 HZ2 LYS A 8 11.244 0.440 0.262 1.00 14.30 H new ATOM 0 HZ3 LYS A 8 10.263 -0.072 -1.026 1.00 14.30 H new ATOM 132 N ILE A 9 8.801 -6.879 0.176 1.00 74.52 N ATOM 133 CA ILE A 9 8.533 -8.294 0.404 1.00 51.00 C ATOM 134 C ILE A 9 9.828 -9.072 0.614 1.00 52.34 C ATOM 135 O ILE A 9 9.883 -9.998 1.423 1.00 71.33 O ATOM 136 CB ILE A 9 7.758 -8.917 -0.772 1.00 33.11 C ATOM 137 CG1 ILE A 9 6.630 -9.811 -0.251 1.00 43.04 C ATOM 138 CG2 ILE A 9 8.699 -9.710 -1.666 1.00 43.54 C ATOM 139 CD1 ILE A 9 7.120 -11.097 0.377 1.00 50.11 C ATOM 0 H ILE A 9 8.464 -6.524 -0.719 1.00 74.52 H new ATOM 0 HA ILE A 9 7.923 -8.358 1.305 1.00 51.00 H new ATOM 0 HB ILE A 9 7.317 -8.114 -1.363 1.00 33.11 H new ATOM 0 HG12 ILE A 9 6.047 -9.256 0.484 1.00 43.04 H new ATOM 0 HG13 ILE A 9 5.958 -10.051 -1.075 1.00 43.04 H new ATOM 0 HG21 ILE A 9 8.136 -10.144 -2.492 1.00 43.54 H new ATOM 0 HG22 ILE A 9 9.470 -9.048 -2.060 1.00 43.54 H new ATOM 0 HG23 ILE A 9 9.166 -10.507 -1.087 1.00 43.54 H new ATOM 0 HD11 ILE A 9 6.267 -11.681 0.724 1.00 50.11 H new ATOM 0 HD12 ILE A 9 7.678 -11.673 -0.361 1.00 50.11 H new ATOM 0 HD13 ILE A 9 7.769 -10.865 1.222 1.00 50.11 H new ATOM 151 N ILE A 10 10.867 -8.687 -0.119 1.00 25.30 N ATOM 152 CA ILE A 10 12.163 -9.347 -0.011 1.00 11.30 C ATOM 153 C ILE A 10 13.078 -8.605 0.958 1.00 60.42 C ATOM 154 O ILE A 10 14.031 -9.176 1.488 1.00 62.45 O ATOM 155 CB ILE A 10 12.859 -9.448 -1.381 1.00 71.21 C ATOM 156 CG1 ILE A 10 12.186 -10.520 -2.241 1.00 53.43 C ATOM 157 CG2 ILE A 10 14.338 -9.757 -1.202 1.00 51.03 C ATOM 158 CD1 ILE A 10 11.971 -11.830 -1.516 1.00 41.24 C ATOM 0 H ILE A 10 10.837 -7.922 -0.793 1.00 25.30 H new ATOM 0 HA ILE A 10 11.975 -10.352 0.367 1.00 11.30 H new ATOM 0 HB ILE A 10 12.767 -8.489 -1.891 1.00 71.21 H new ATOM 0 HG12 ILE A 10 11.224 -10.144 -2.588 1.00 53.43 H new ATOM 0 HG13 ILE A 10 12.796 -10.700 -3.126 1.00 53.43 H new ATOM 0 HG21 ILE A 10 14.816 -9.825 -2.179 1.00 51.03 H new ATOM 0 HG22 ILE A 10 14.808 -8.962 -0.623 1.00 51.03 H new ATOM 0 HG23 ILE A 10 14.451 -10.705 -0.676 1.00 51.03 H new ATOM 0 HD11 ILE A 10 11.490 -12.542 -2.186 1.00 41.24 H new ATOM 0 HD12 ILE A 10 12.932 -12.229 -1.192 1.00 41.24 H new ATOM 0 HD13 ILE A 10 11.335 -11.664 -0.646 1.00 41.24 H new ATOM 170 N SER A 11 12.780 -7.330 1.186 1.00 24.21 N ATOM 171 CA SER A 11 13.577 -6.509 2.090 1.00 23.32 C ATOM 172 C SER A 11 13.748 -7.197 3.441 1.00 33.41 C ATOM 173 O SER A 11 14.800 -7.098 4.073 1.00 53.14 O ATOM 174 CB SER A 11 12.922 -5.140 2.281 1.00 32.35 C ATOM 175 OG SER A 11 13.802 -4.240 2.931 1.00 1.32 O ATOM 0 H SER A 11 11.993 -6.843 0.757 1.00 24.21 H new ATOM 0 HA SER A 11 14.562 -6.373 1.644 1.00 23.32 H new ATOM 0 HB2 SER A 11 12.632 -4.734 1.312 1.00 32.35 H new ATOM 0 HB3 SER A 11 12.010 -5.249 2.867 1.00 32.35 H new ATOM 0 HG SER A 11 13.360 -3.372 3.040 1.00 1.32 H new ATOM 181 N SER A 12 12.705 -7.896 3.878 1.00 14.22 N ATOM 182 CA SER A 12 12.736 -8.598 5.156 1.00 50.02 C ATOM 183 C SER A 12 13.238 -10.028 4.978 1.00 41.42 C ATOM 184 O SER A 12 14.359 -10.371 5.355 1.00 14.35 O ATOM 185 CB SER A 12 11.344 -8.610 5.790 1.00 54.34 C ATOM 186 OG SER A 12 11.225 -7.603 6.780 1.00 45.33 O ATOM 0 H SER A 12 11.828 -7.991 3.366 1.00 14.22 H new ATOM 0 HA SER A 12 13.423 -8.069 5.816 1.00 50.02 H new ATOM 0 HB2 SER A 12 10.589 -8.457 5.019 1.00 54.34 H new ATOM 0 HB3 SER A 12 11.152 -9.586 6.235 1.00 54.34 H new ATOM 0 HG SER A 12 10.326 -7.631 7.168 1.00 45.33 H new ATOM 192 N PRO A 13 12.390 -10.883 4.388 1.00 15.22 N ATOM 193 CA PRO A 13 12.724 -12.289 4.146 1.00 62.24 C ATOM 194 C PRO A 13 13.792 -12.454 3.069 1.00 11.43 C ATOM 195 O PRO A 13 14.345 -11.471 2.573 1.00 14.14 O ATOM 196 CB PRO A 13 11.398 -12.894 3.680 1.00 74.24 C ATOM 197 CG PRO A 13 10.639 -11.747 3.107 1.00 72.45 C ATOM 198 CD PRO A 13 11.038 -10.542 3.913 1.00 61.44 C ATOM 0 HA PRO A 13 13.138 -12.768 5.033 1.00 62.24 H new ATOM 0 HB2 PRO A 13 11.559 -13.674 2.936 1.00 74.24 H new ATOM 0 HB3 PRO A 13 10.858 -13.351 4.509 1.00 74.24 H new ATOM 0 HG2 PRO A 13 10.879 -11.608 2.053 1.00 72.45 H new ATOM 0 HG3 PRO A 13 9.565 -11.920 3.169 1.00 72.45 H new ATOM 0 HD2 PRO A 13 11.041 -9.636 3.307 1.00 61.44 H new ATOM 0 HD3 PRO A 13 10.352 -10.368 4.742 1.00 61.44 H new ATOM 206 N LEU A 14 14.077 -13.701 2.712 1.00 45.33 N ATOM 207 CA LEU A 14 15.079 -13.994 1.693 1.00 44.02 C ATOM 208 C LEU A 14 14.545 -14.998 0.676 1.00 12.14 C ATOM 209 O LEU A 14 15.289 -15.834 0.163 1.00 0.40 O ATOM 210 CB LEU A 14 16.353 -14.538 2.343 1.00 34.21 C ATOM 211 CG LEU A 14 16.165 -15.710 3.308 1.00 45.32 C ATOM 212 CD1 LEU A 14 15.944 -17.003 2.540 1.00 72.52 C ATOM 213 CD2 LEU A 14 17.367 -15.836 4.233 1.00 0.31 C ATOM 0 H LEU A 14 13.629 -14.525 3.113 1.00 45.33 H new ATOM 0 HA LEU A 14 15.312 -13.066 1.171 1.00 44.02 H new ATOM 0 HB2 LEU A 14 17.036 -14.850 1.553 1.00 34.21 H new ATOM 0 HB3 LEU A 14 16.839 -13.724 2.881 1.00 34.21 H new ATOM 0 HG LEU A 14 15.281 -15.517 3.916 1.00 45.32 H new ATOM 0 HD11 LEU A 14 15.812 -17.826 3.243 1.00 72.52 H new ATOM 0 HD12 LEU A 14 15.053 -16.910 1.919 1.00 72.52 H new ATOM 0 HD13 LEU A 14 16.808 -17.202 1.906 1.00 72.52 H new ATOM 0 HD21 LEU A 14 17.217 -16.675 4.913 1.00 0.31 H new ATOM 0 HD22 LEU A 14 18.266 -16.006 3.640 1.00 0.31 H new ATOM 0 HD23 LEU A 14 17.481 -14.918 4.809 1.00 0.31 H new ATOM 225 N PHE A 15 13.250 -14.909 0.389 1.00 45.42 N ATOM 226 CA PHE A 15 12.616 -15.808 -0.568 1.00 20.24 C ATOM 227 C PHE A 15 12.779 -15.290 -1.993 1.00 45.43 C ATOM 228 O PHE A 15 12.192 -15.826 -2.933 1.00 14.22 O ATOM 229 CB PHE A 15 11.130 -15.971 -0.239 1.00 44.41 C ATOM 230 CG PHE A 15 10.219 -15.447 -1.312 1.00 34.13 C ATOM 231 CD1 PHE A 15 9.836 -14.115 -1.325 1.00 62.54 C ATOM 232 CD2 PHE A 15 9.743 -16.287 -2.306 1.00 45.11 C ATOM 233 CE1 PHE A 15 8.998 -13.630 -2.311 1.00 74.42 C ATOM 234 CE2 PHE A 15 8.905 -15.807 -3.295 1.00 20.53 C ATOM 235 CZ PHE A 15 8.531 -14.478 -3.297 1.00 14.14 C ATOM 0 H PHE A 15 12.620 -14.224 0.805 1.00 45.42 H new ATOM 0 HA PHE A 15 13.106 -16.779 -0.496 1.00 20.24 H new ATOM 0 HB2 PHE A 15 10.916 -17.027 -0.075 1.00 44.41 H new ATOM 0 HB3 PHE A 15 10.914 -15.453 0.695 1.00 44.41 H new ATOM 0 HD1 PHE A 15 10.197 -13.448 -0.556 1.00 62.54 H new ATOM 0 HD2 PHE A 15 10.030 -17.328 -2.308 1.00 45.11 H new ATOM 0 HE1 PHE A 15 8.708 -12.590 -2.311 1.00 74.42 H new ATOM 0 HE2 PHE A 15 8.543 -16.471 -4.066 1.00 20.53 H new ATOM 0 HZ PHE A 15 7.875 -14.102 -4.068 1.00 14.14 H new ATOM 245 N LYS A 16 13.582 -14.242 -2.147 1.00 1.11 N ATOM 246 CA LYS A 16 13.825 -13.649 -3.457 1.00 21.23 C ATOM 247 C LYS A 16 14.063 -14.729 -4.507 1.00 70.40 C ATOM 248 O LYS A 16 13.744 -14.549 -5.683 1.00 13.54 O ATOM 249 CB LYS A 16 15.029 -12.707 -3.397 1.00 44.32 C ATOM 250 CG LYS A 16 16.361 -13.407 -3.607 1.00 72.02 C ATOM 251 CD LYS A 16 16.687 -14.341 -2.454 1.00 64.22 C ATOM 252 CE LYS A 16 18.064 -14.053 -1.876 1.00 45.12 C ATOM 253 NZ LYS A 16 19.146 -14.691 -2.676 1.00 44.23 N ATOM 0 H LYS A 16 14.076 -13.786 -1.380 1.00 1.11 H new ATOM 0 HA LYS A 16 12.940 -13.080 -3.741 1.00 21.23 H new ATOM 0 HB2 LYS A 16 14.912 -11.933 -4.155 1.00 44.32 H new ATOM 0 HB3 LYS A 16 15.040 -12.206 -2.429 1.00 44.32 H new ATOM 0 HG2 LYS A 16 16.333 -13.973 -4.538 1.00 72.02 H new ATOM 0 HG3 LYS A 16 17.152 -12.664 -3.709 1.00 72.02 H new ATOM 0 HD2 LYS A 16 15.934 -14.234 -1.673 1.00 64.22 H new ATOM 0 HD3 LYS A 16 16.645 -15.374 -2.798 1.00 64.22 H new ATOM 0 HE2 LYS A 16 18.225 -12.976 -1.841 1.00 45.12 H new ATOM 0 HE3 LYS A 16 18.110 -14.415 -0.849 1.00 45.12 H new ATOM 0 HZ1 LYS A 16 20.069 -14.471 -2.250 1.00 44.23 H new ATOM 0 HZ2 LYS A 16 19.007 -15.722 -2.688 1.00 44.23 H new ATOM 0 HZ3 LYS A 16 19.119 -14.326 -3.650 1.00 44.23 H new ATOM 267 N THR A 17 14.625 -15.855 -4.076 1.00 14.43 N ATOM 268 CA THR A 17 14.905 -16.964 -4.979 1.00 13.15 C ATOM 269 C THR A 17 13.625 -17.487 -5.621 1.00 12.23 C ATOM 270 O THR A 17 13.593 -17.779 -6.817 1.00 14.41 O ATOM 271 CB THR A 17 15.608 -18.122 -4.245 1.00 15.32 C ATOM 272 OG1 THR A 17 16.259 -18.977 -5.190 1.00 62.14 O ATOM 273 CG2 THR A 17 14.611 -18.928 -3.427 1.00 34.35 C ATOM 0 H THR A 17 14.895 -16.022 -3.107 1.00 14.43 H new ATOM 0 HA THR A 17 15.567 -16.580 -5.755 1.00 13.15 H new ATOM 0 HB THR A 17 16.350 -17.697 -3.569 1.00 15.32 H new ATOM 0 HG1 THR A 17 16.705 -19.710 -4.716 1.00 62.14 H new ATOM 0 HG21 THR A 17 15.130 -19.740 -2.918 1.00 34.35 H new ATOM 0 HG22 THR A 17 14.138 -18.280 -2.689 1.00 34.35 H new ATOM 0 HG23 THR A 17 13.849 -19.342 -4.087 1.00 34.35 H new ATOM 281 N LEU A 18 12.571 -17.603 -4.820 1.00 3.52 N ATOM 282 CA LEU A 18 11.287 -18.090 -5.311 1.00 30.03 C ATOM 283 C LEU A 18 10.454 -16.948 -5.883 1.00 52.22 C ATOM 284 O LEU A 18 9.496 -17.174 -6.624 1.00 65.35 O ATOM 285 CB LEU A 18 10.518 -18.783 -4.184 1.00 51.34 C ATOM 286 CG LEU A 18 10.218 -20.268 -4.391 1.00 54.32 C ATOM 287 CD1 LEU A 18 10.268 -21.012 -3.066 1.00 64.20 C ATOM 288 CD2 LEU A 18 8.861 -20.450 -5.056 1.00 31.02 C ATOM 0 H LEU A 18 12.581 -17.366 -3.828 1.00 3.52 H new ATOM 0 HA LEU A 18 11.479 -18.809 -6.108 1.00 30.03 H new ATOM 0 HB2 LEU A 18 11.088 -18.673 -3.261 1.00 51.34 H new ATOM 0 HB3 LEU A 18 9.573 -18.259 -4.040 1.00 51.34 H new ATOM 0 HG LEU A 18 10.981 -20.685 -5.048 1.00 54.32 H new ATOM 0 HD11 LEU A 18 10.052 -22.067 -3.233 1.00 64.20 H new ATOM 0 HD12 LEU A 18 11.261 -20.910 -2.628 1.00 64.20 H new ATOM 0 HD13 LEU A 18 9.527 -20.593 -2.385 1.00 64.20 H new ATOM 0 HD21 LEU A 18 8.664 -21.513 -5.196 1.00 31.02 H new ATOM 0 HD22 LEU A 18 8.085 -20.017 -4.424 1.00 31.02 H new ATOM 0 HD23 LEU A 18 8.861 -19.951 -6.025 1.00 31.02 H new ATOM 300 N LEU A 19 10.825 -15.720 -5.536 1.00 70.35 N ATOM 301 CA LEU A 19 10.113 -14.541 -6.018 1.00 24.23 C ATOM 302 C LEU A 19 10.046 -14.530 -7.541 1.00 74.35 C ATOM 303 O LEU A 19 8.990 -14.282 -8.124 1.00 61.01 O ATOM 304 CB LEU A 19 10.798 -13.268 -5.517 1.00 62.31 C ATOM 305 CG LEU A 19 9.976 -11.982 -5.611 1.00 21.51 C ATOM 306 CD1 LEU A 19 8.603 -12.269 -6.199 1.00 10.52 C ATOM 307 CD2 LEU A 19 9.847 -11.331 -4.242 1.00 32.02 C ATOM 0 H LEU A 19 11.614 -15.515 -4.923 1.00 70.35 H new ATOM 0 HA LEU A 19 9.096 -14.577 -5.629 1.00 24.23 H new ATOM 0 HB2 LEU A 19 11.083 -13.418 -4.476 1.00 62.31 H new ATOM 0 HB3 LEU A 19 11.719 -13.129 -6.082 1.00 62.31 H new ATOM 0 HG LEU A 19 10.494 -11.289 -6.273 1.00 21.51 H new ATOM 0 HD11 LEU A 19 8.032 -11.343 -6.258 1.00 10.52 H new ATOM 0 HD12 LEU A 19 8.716 -12.691 -7.198 1.00 10.52 H new ATOM 0 HD13 LEU A 19 8.076 -12.980 -5.563 1.00 10.52 H new ATOM 0 HD21 LEU A 19 9.259 -10.417 -4.328 1.00 32.02 H new ATOM 0 HD22 LEU A 19 9.351 -12.019 -3.557 1.00 32.02 H new ATOM 0 HD23 LEU A 19 10.839 -11.090 -3.859 1.00 32.02 H new ATOM 319 N SER A 20 11.178 -14.803 -8.181 1.00 65.11 N ATOM 320 CA SER A 20 11.248 -14.823 -9.637 1.00 63.15 C ATOM 321 C SER A 20 10.387 -15.946 -10.207 1.00 54.22 C ATOM 322 O SER A 20 10.008 -15.919 -11.378 1.00 32.32 O ATOM 323 CB SER A 20 12.697 -14.994 -10.097 1.00 44.54 C ATOM 324 OG SER A 20 13.288 -13.741 -10.396 1.00 44.30 O ATOM 0 H SER A 20 12.060 -15.014 -7.714 1.00 65.11 H new ATOM 0 HA SER A 20 10.866 -13.872 -10.007 1.00 63.15 H new ATOM 0 HB2 SER A 20 13.272 -15.495 -9.318 1.00 44.54 H new ATOM 0 HB3 SER A 20 12.729 -15.634 -10.978 1.00 44.54 H new ATOM 0 HG SER A 20 14.214 -13.877 -10.686 1.00 44.30 H new ATOM 330 N ALA A 21 10.081 -16.932 -9.370 1.00 51.40 N ATOM 331 CA ALA A 21 9.263 -18.063 -9.788 1.00 73.03 C ATOM 332 C ALA A 21 7.778 -17.763 -9.609 1.00 24.35 C ATOM 333 O ALA A 21 6.968 -18.037 -10.494 1.00 12.51 O ATOM 334 CB ALA A 21 9.649 -19.311 -9.008 1.00 43.14 C ATOM 0 H ALA A 21 10.388 -16.970 -8.398 1.00 51.40 H new ATOM 0 HA ALA A 21 9.446 -18.239 -10.848 1.00 73.03 H new ATOM 0 HB1 ALA A 21 9.030 -20.148 -9.331 1.00 43.14 H new ATOM 0 HB2 ALA A 21 10.698 -19.544 -9.191 1.00 43.14 H new ATOM 0 HB3 ALA A 21 9.496 -19.136 -7.943 1.00 43.14 H new ATOM 340 N VAL A 22 7.428 -17.200 -8.456 1.00 63.33 N ATOM 341 CA VAL A 22 6.041 -16.863 -8.161 1.00 20.14 C ATOM 342 C VAL A 22 5.627 -15.575 -8.864 1.00 34.44 C ATOM 343 O VAL A 22 4.453 -15.374 -9.171 1.00 53.15 O ATOM 344 CB VAL A 22 5.813 -16.704 -6.646 1.00 33.34 C ATOM 345 CG1 VAL A 22 4.370 -16.315 -6.361 1.00 2.22 C ATOM 346 CG2 VAL A 22 6.182 -17.986 -5.914 1.00 71.14 C ATOM 0 H VAL A 22 8.086 -16.968 -7.712 1.00 63.33 H new ATOM 0 HA VAL A 22 5.429 -17.687 -8.529 1.00 20.14 H new ATOM 0 HB VAL A 22 6.459 -15.905 -6.281 1.00 33.34 H new ATOM 0 HG11 VAL A 22 4.228 -16.207 -5.286 1.00 2.22 H new ATOM 0 HG12 VAL A 22 4.144 -15.369 -6.854 1.00 2.22 H new ATOM 0 HG13 VAL A 22 3.703 -17.090 -6.739 1.00 2.22 H new ATOM 0 HG21 VAL A 22 6.015 -17.856 -4.845 1.00 71.14 H new ATOM 0 HG22 VAL A 22 5.564 -18.805 -6.281 1.00 71.14 H new ATOM 0 HG23 VAL A 22 7.232 -18.217 -6.091 1.00 71.14 H new ATOM 356 N GLY A 23 6.600 -14.705 -9.116 1.00 20.33 N ATOM 357 CA GLY A 23 6.317 -13.447 -9.781 1.00 74.33 C ATOM 358 C GLY A 23 6.017 -13.627 -11.256 1.00 40.54 C ATOM 359 O GLY A 23 5.316 -12.813 -11.858 1.00 3.42 O ATOM 0 H GLY A 23 7.580 -14.849 -8.871 1.00 20.33 H new ATOM 0 HA2 GLY A 23 5.467 -12.966 -9.296 1.00 74.33 H new ATOM 0 HA3 GLY A 23 7.170 -12.778 -9.666 1.00 74.33 H new ATOM 363 N SER A 24 6.550 -14.694 -11.842 1.00 23.25 N ATOM 364 CA SER A 24 6.341 -14.975 -13.257 1.00 53.21 C ATOM 365 C SER A 24 4.984 -15.634 -13.485 1.00 53.53 C ATOM 366 O SER A 24 4.354 -15.439 -14.525 1.00 30.15 O ATOM 367 CB SER A 24 7.455 -15.878 -13.790 1.00 53.21 C ATOM 368 OG SER A 24 6.954 -16.793 -14.749 1.00 63.03 O ATOM 0 H SER A 24 7.131 -15.379 -11.358 1.00 23.25 H new ATOM 0 HA SER A 24 6.361 -14.028 -13.797 1.00 53.21 H new ATOM 0 HB2 SER A 24 8.238 -15.268 -14.239 1.00 53.21 H new ATOM 0 HB3 SER A 24 7.911 -16.425 -12.964 1.00 53.21 H new ATOM 0 HG SER A 24 7.685 -17.358 -15.076 1.00 63.03 H new ATOM 374 N ALA A 25 4.540 -16.414 -12.505 1.00 73.05 N ATOM 375 CA ALA A 25 3.257 -17.100 -12.597 1.00 61.43 C ATOM 376 C ALA A 25 2.113 -16.184 -12.177 1.00 32.32 C ATOM 377 O ALA A 25 0.988 -16.316 -12.662 1.00 43.31 O ATOM 378 CB ALA A 25 3.270 -18.359 -11.742 1.00 54.13 C ATOM 0 H ALA A 25 5.050 -16.587 -11.638 1.00 73.05 H new ATOM 0 HA ALA A 25 3.097 -17.382 -13.638 1.00 61.43 H new ATOM 0 HB1 ALA A 25 2.306 -18.862 -11.820 1.00 54.13 H new ATOM 0 HB2 ALA A 25 4.057 -19.028 -12.091 1.00 54.13 H new ATOM 0 HB3 ALA A 25 3.456 -18.091 -10.702 1.00 54.13 H new ATOM 384 N LEU A 26 2.406 -15.257 -11.272 1.00 33.02 N ATOM 385 CA LEU A 26 1.401 -14.318 -10.785 1.00 75.51 C ATOM 386 C LEU A 26 1.198 -13.176 -11.775 1.00 13.10 C ATOM 387 O LEU A 26 0.176 -12.490 -11.746 1.00 2.35 O ATOM 388 CB LEU A 26 1.813 -13.760 -9.422 1.00 21.30 C ATOM 389 CG LEU A 26 0.856 -12.747 -8.794 1.00 53.20 C ATOM 390 CD1 LEU A 26 0.373 -13.238 -7.438 1.00 53.21 C ATOM 391 CD2 LEU A 26 1.528 -11.388 -8.663 1.00 24.24 C ATOM 0 H LEU A 26 3.331 -15.135 -10.860 1.00 33.02 H new ATOM 0 HA LEU A 26 0.458 -14.855 -10.680 1.00 75.51 H new ATOM 0 HB2 LEU A 26 1.931 -14.595 -8.731 1.00 21.30 H new ATOM 0 HB3 LEU A 26 2.791 -13.290 -9.525 1.00 21.30 H new ATOM 0 HG LEU A 26 -0.009 -12.640 -9.448 1.00 53.20 H new ATOM 0 HD11 LEU A 26 -0.307 -12.504 -7.006 1.00 53.21 H new ATOM 0 HD12 LEU A 26 -0.148 -14.188 -7.559 1.00 53.21 H new ATOM 0 HD13 LEU A 26 1.227 -13.375 -6.775 1.00 53.21 H new ATOM 0 HD21 LEU A 26 0.832 -10.680 -8.214 1.00 24.24 H new ATOM 0 HD22 LEU A 26 2.412 -11.478 -8.031 1.00 24.24 H new ATOM 0 HD23 LEU A 26 1.823 -11.031 -9.650 1.00 24.24 H new ATOM 403 N SER A 27 2.177 -12.979 -12.652 1.00 52.21 N ATOM 404 CA SER A 27 2.107 -11.918 -13.651 1.00 33.45 C ATOM 405 C SER A 27 1.871 -12.497 -15.042 1.00 61.33 C ATOM 406 O SER A 27 1.734 -11.760 -16.018 1.00 41.14 O ATOM 407 CB SER A 27 3.395 -11.093 -13.640 1.00 60.44 C ATOM 408 OG SER A 27 3.201 -9.837 -14.267 1.00 21.12 O ATOM 0 H SER A 27 3.028 -13.540 -12.691 1.00 52.21 H new ATOM 0 HA SER A 27 1.267 -11.270 -13.400 1.00 33.45 H new ATOM 0 HB2 SER A 27 3.726 -10.943 -12.612 1.00 60.44 H new ATOM 0 HB3 SER A 27 4.186 -11.641 -14.153 1.00 60.44 H new ATOM 0 HG SER A 27 2.726 -9.964 -15.115 1.00 21.12 H new ATOM 414 N SER A 28 1.825 -13.823 -15.125 1.00 23.22 N ATOM 415 CA SER A 28 1.610 -14.503 -16.397 1.00 2.11 C ATOM 416 C SER A 28 0.129 -14.518 -16.761 1.00 53.32 C ATOM 417 O SER A 28 -0.258 -15.023 -17.815 1.00 44.21 O ATOM 418 CB SER A 28 2.145 -15.935 -16.331 1.00 1.30 C ATOM 419 OG SER A 28 3.446 -16.019 -16.887 1.00 73.33 O ATOM 0 H SER A 28 1.934 -14.448 -14.326 1.00 23.22 H new ATOM 0 HA SER A 28 2.151 -13.956 -17.169 1.00 2.11 H new ATOM 0 HB2 SER A 28 2.167 -16.271 -15.294 1.00 1.30 H new ATOM 0 HB3 SER A 28 1.472 -16.603 -16.869 1.00 1.30 H new ATOM 0 HG SER A 28 4.108 -15.771 -16.209 1.00 73.33 H new ATOM 425 N SER A 29 -0.696 -13.960 -15.881 1.00 13.21 N ATOM 426 CA SER A 29 -2.136 -13.912 -16.107 1.00 11.53 C ATOM 427 C SER A 29 -2.624 -12.469 -16.193 1.00 15.34 C ATOM 428 O SER A 29 -3.776 -12.172 -15.879 1.00 12.44 O ATOM 429 CB SER A 29 -2.874 -14.646 -14.986 1.00 13.11 C ATOM 430 OG SER A 29 -2.000 -15.507 -14.278 1.00 64.41 O ATOM 0 H SER A 29 -0.392 -13.535 -15.005 1.00 13.21 H new ATOM 0 HA SER A 29 -2.347 -14.406 -17.055 1.00 11.53 H new ATOM 0 HB2 SER A 29 -3.311 -13.921 -14.299 1.00 13.11 H new ATOM 0 HB3 SER A 29 -3.697 -15.224 -15.406 1.00 13.11 H new ATOM 0 HG SER A 29 -2.496 -15.963 -13.566 1.00 64.41 H new ATOM 436 N GLY A 30 -1.738 -11.575 -16.621 1.00 11.22 N ATOM 437 CA GLY A 30 -2.096 -10.174 -16.741 1.00 12.44 C ATOM 438 C GLY A 30 -2.687 -9.840 -18.096 1.00 62.02 C ATOM 439 O GLY A 30 -3.392 -8.843 -18.246 1.00 31.25 O ATOM 0 H GLY A 30 -0.778 -11.796 -16.887 1.00 11.22 H new ATOM 0 HA2 GLY A 30 -2.814 -9.918 -15.962 1.00 12.44 H new ATOM 0 HA3 GLY A 30 -1.211 -9.560 -16.573 1.00 12.44 H new ATOM 443 N GLY A 31 -2.397 -10.676 -19.089 1.00 22.14 N ATOM 444 CA GLY A 31 -2.911 -10.446 -20.426 1.00 62.42 C ATOM 445 C GLY A 31 -4.426 -10.457 -20.475 1.00 22.30 C ATOM 446 O GLY A 31 -5.026 -9.915 -21.402 1.00 75.22 O ATOM 0 H GLY A 31 -1.815 -11.508 -18.991 1.00 22.14 H new ATOM 0 HA2 GLY A 31 -2.546 -9.487 -20.792 1.00 62.42 H new ATOM 0 HA3 GLY A 31 -2.523 -11.212 -21.098 1.00 62.42 H new ATOM 450 N GLN A 32 -5.044 -11.077 -19.475 1.00 70.41 N ATOM 451 CA GLN A 32 -6.498 -11.158 -19.410 1.00 34.31 C ATOM 452 C GLN A 32 -7.091 -9.870 -18.848 1.00 23.21 C ATOM 453 O GLN A 32 -8.308 -9.737 -18.727 1.00 70.15 O ATOM 454 CB GLN A 32 -6.926 -12.348 -18.549 1.00 60.30 C ATOM 455 CG GLN A 32 -8.123 -13.103 -19.105 1.00 40.50 C ATOM 456 CD GLN A 32 -9.310 -13.089 -18.163 1.00 15.22 C ATOM 457 OE1 GLN A 32 -10.399 -12.642 -18.524 1.00 54.24 O ATOM 458 NE2 GLN A 32 -9.107 -13.580 -16.946 1.00 2.10 N ATOM 0 H GLN A 32 -4.561 -11.530 -18.699 1.00 70.41 H new ATOM 0 HA GLN A 32 -6.874 -11.298 -20.424 1.00 34.31 H new ATOM 0 HB2 GLN A 32 -6.086 -13.036 -18.452 1.00 60.30 H new ATOM 0 HB3 GLN A 32 -7.165 -11.993 -17.546 1.00 60.30 H new ATOM 0 HG2 GLN A 32 -8.415 -12.662 -20.058 1.00 40.50 H new ATOM 0 HG3 GLN A 32 -7.836 -14.135 -19.306 1.00 40.50 H new ATOM 0 HE21 GLN A 32 -8.188 -13.941 -16.688 1.00 2.10 H new ATOM 0 HE22 GLN A 32 -9.870 -13.597 -16.269 1.00 2.10 H new ATOM 467 N GLU A 33 -6.221 -8.925 -18.505 1.00 51.25 N ATOM 468 CA GLU A 33 -6.659 -7.648 -17.955 1.00 15.31 C ATOM 469 C GLU A 33 -7.027 -6.672 -19.069 1.00 61.24 C ATOM 470 O GLU A 33 -8.203 -6.389 -19.297 1.00 5.45 O ATOM 471 CB GLU A 33 -5.564 -7.044 -17.074 1.00 42.42 C ATOM 472 CG GLU A 33 -6.087 -6.064 -16.037 1.00 53.04 C ATOM 473 CD GLU A 33 -5.389 -4.719 -16.100 1.00 70.43 C ATOM 474 OE1 GLU A 33 -4.191 -4.690 -16.453 1.00 12.33 O ATOM 475 OE2 GLU A 33 -6.039 -3.698 -15.797 1.00 55.31 O ATOM 0 H GLU A 33 -5.210 -9.020 -18.598 1.00 51.25 H new ATOM 0 HA GLU A 33 -7.546 -7.829 -17.347 1.00 15.31 H new ATOM 0 HB2 GLU A 33 -5.034 -7.849 -16.565 1.00 42.42 H new ATOM 0 HB3 GLU A 33 -4.838 -6.535 -17.709 1.00 42.42 H new ATOM 0 HG2 GLU A 33 -7.157 -5.921 -16.185 1.00 53.04 H new ATOM 0 HG3 GLU A 33 -5.957 -6.490 -15.042 1.00 53.04 H new TER 482 GLU A 33