USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=11 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+ -170:sc= -0.0796 (180deg=-0.221) USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0381) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -1.73! USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= -0.0227 (180deg=-0.514) 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 100:sc= 0.0201 USER MOD Single : A 28 SER OG : rot 95:sc= 1.2 USER MOD Single : A 29 SER OG : rot -44:sc= 0.843 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.078 0.810 -0.993 1.00 52.21 N ATOM 2 CA GLY A 1 2.053 -0.250 -0.815 1.00 11.44 C ATOM 3 C GLY A 1 1.619 -1.551 -1.459 1.00 61.21 C ATOM 4 O GLY A 1 2.449 -2.406 -1.770 1.00 5.52 O ATOM 0 H1 GLY A 1 1.489 1.715 -0.687 1.00 52.21 H new ATOM 0 H2 GLY A 1 0.812 0.872 -1.996 1.00 52.21 H new ATOM 0 H3 GLY A 1 0.233 0.604 -0.423 1.00 52.21 H new ATOM 0 HA2 GLY A 1 3.006 0.062 -1.241 1.00 11.44 H new ATOM 0 HA3 GLY A 1 2.218 -0.413 0.250 1.00 11.44 H new ATOM 8 N PHE A 2 0.314 -1.704 -1.659 1.00 64.53 N ATOM 9 CA PHE A 2 -0.229 -2.913 -2.268 1.00 41.15 C ATOM 10 C PHE A 2 0.296 -3.088 -3.691 1.00 14.03 C ATOM 11 O PHE A 2 0.199 -4.169 -4.271 1.00 63.52 O ATOM 12 CB PHE A 2 -1.758 -2.861 -2.280 1.00 10.24 C ATOM 13 CG PHE A 2 -2.383 -3.339 -1.001 1.00 34.44 C ATOM 14 CD1 PHE A 2 -2.648 -4.685 -0.804 1.00 63.22 C ATOM 15 CD2 PHE A 2 -2.707 -2.443 0.005 1.00 35.13 C ATOM 16 CE1 PHE A 2 -3.223 -5.129 0.372 1.00 43.03 C ATOM 17 CE2 PHE A 2 -3.282 -2.881 1.183 1.00 32.14 C ATOM 18 CZ PHE A 2 -3.541 -4.225 1.366 1.00 33.44 C ATOM 0 H PHE A 2 -0.387 -1.006 -1.408 1.00 64.53 H new ATOM 0 HA PHE A 2 0.094 -3.767 -1.672 1.00 41.15 H new ATOM 0 HB2 PHE A 2 -2.077 -1.836 -2.471 1.00 10.24 H new ATOM 0 HB3 PHE A 2 -2.128 -3.469 -3.106 1.00 10.24 H new ATOM 0 HD1 PHE A 2 -2.402 -5.396 -1.579 1.00 63.22 H new ATOM 0 HD2 PHE A 2 -2.508 -1.390 -0.133 1.00 35.13 H new ATOM 0 HE1 PHE A 2 -3.423 -6.181 0.513 1.00 43.03 H new ATOM 0 HE2 PHE A 2 -3.529 -2.173 1.960 1.00 32.14 H new ATOM 0 HZ PHE A 2 -3.992 -4.569 2.285 1.00 33.44 H new ATOM 28 N PHE A 3 0.850 -2.016 -4.246 1.00 44.15 N ATOM 29 CA PHE A 3 1.389 -2.049 -5.601 1.00 61.42 C ATOM 30 C PHE A 3 2.915 -2.019 -5.581 1.00 15.02 C ATOM 31 O PHE A 3 3.565 -2.289 -6.590 1.00 52.42 O ATOM 32 CB PHE A 3 0.855 -0.868 -6.414 1.00 60.44 C ATOM 33 CG PHE A 3 -0.635 -0.894 -6.601 1.00 12.13 C ATOM 34 CD1 PHE A 3 -1.201 -1.555 -7.679 1.00 23.21 C ATOM 35 CD2 PHE A 3 -1.470 -0.256 -5.698 1.00 14.03 C ATOM 36 CE1 PHE A 3 -2.572 -1.581 -7.853 1.00 44.11 C ATOM 37 CE2 PHE A 3 -2.842 -0.279 -5.867 1.00 0.45 C ATOM 38 CZ PHE A 3 -3.393 -0.941 -6.946 1.00 52.21 C ATOM 0 H PHE A 3 0.938 -1.113 -3.779 1.00 44.15 H new ATOM 0 HA PHE A 3 1.068 -2.979 -6.070 1.00 61.42 H new ATOM 0 HB2 PHE A 3 1.135 0.061 -5.917 1.00 60.44 H new ATOM 0 HB3 PHE A 3 1.336 -0.863 -7.392 1.00 60.44 H new ATOM 0 HD1 PHE A 3 -0.563 -2.056 -8.392 1.00 23.21 H new ATOM 0 HD2 PHE A 3 -1.045 0.265 -4.853 1.00 14.03 H new ATOM 0 HE1 PHE A 3 -3.000 -2.101 -8.697 1.00 44.11 H new ATOM 0 HE2 PHE A 3 -3.482 0.221 -5.155 1.00 0.45 H new ATOM 0 HZ PHE A 3 -4.464 -0.958 -7.080 1.00 52.21 H new ATOM 48 N ALA A 4 3.478 -1.688 -4.424 1.00 23.02 N ATOM 49 CA ALA A 4 4.926 -1.623 -4.270 1.00 64.55 C ATOM 50 C ALA A 4 5.409 -2.593 -3.197 1.00 34.11 C ATOM 51 O ALA A 4 6.501 -2.436 -2.650 1.00 31.45 O ATOM 52 CB ALA A 4 5.359 -0.204 -3.935 1.00 12.22 C ATOM 0 H ALA A 4 2.953 -1.461 -3.579 1.00 23.02 H new ATOM 0 HA ALA A 4 5.380 -1.915 -5.217 1.00 64.55 H new ATOM 0 HB1 ALA A 4 6.443 -0.171 -3.823 1.00 12.22 H new ATOM 0 HB2 ALA A 4 5.057 0.468 -4.738 1.00 12.22 H new ATOM 0 HB3 ALA A 4 4.888 0.110 -3.003 1.00 12.22 H new ATOM 58 N LEU A 5 4.588 -3.595 -2.899 1.00 41.53 N ATOM 59 CA LEU A 5 4.931 -4.590 -1.890 1.00 32.33 C ATOM 60 C LEU A 5 5.852 -5.659 -2.470 1.00 35.23 C ATOM 61 O LEU A 5 6.445 -6.448 -1.733 1.00 14.41 O ATOM 62 CB LEU A 5 3.662 -5.240 -1.335 1.00 21.22 C ATOM 63 CG LEU A 5 3.858 -6.202 -0.162 1.00 44.31 C ATOM 64 CD1 LEU A 5 4.183 -7.599 -0.666 1.00 62.23 C ATOM 65 CD2 LEU A 5 4.957 -5.698 0.763 1.00 53.33 C ATOM 0 H LEU A 5 3.681 -3.739 -3.342 1.00 41.53 H new ATOM 0 HA LEU A 5 5.457 -4.084 -1.080 1.00 32.33 H new ATOM 0 HB2 LEU A 5 2.981 -4.449 -1.021 1.00 21.22 H new ATOM 0 HB3 LEU A 5 3.171 -5.781 -2.144 1.00 21.22 H new ATOM 0 HG LEU A 5 2.927 -6.249 0.404 1.00 44.31 H new ATOM 0 HD11 LEU A 5 4.319 -8.269 0.183 1.00 62.23 H new ATOM 0 HD12 LEU A 5 3.364 -7.961 -1.287 1.00 62.23 H new ATOM 0 HD13 LEU A 5 5.099 -7.569 -1.255 1.00 62.23 H new ATOM 0 HD21 LEU A 5 5.083 -6.395 1.592 1.00 53.33 H new ATOM 0 HD22 LEU A 5 5.892 -5.621 0.209 1.00 53.33 H new ATOM 0 HD23 LEU A 5 4.684 -4.717 1.152 1.00 53.33 H new ATOM 77 N ILE A 6 5.967 -5.678 -3.793 1.00 65.12 N ATOM 78 CA ILE A 6 6.819 -6.648 -4.471 1.00 53.22 C ATOM 79 C ILE A 6 8.270 -6.515 -4.021 1.00 74.12 C ATOM 80 O ILE A 6 8.912 -7.485 -3.620 1.00 24.41 O ATOM 81 CB ILE A 6 6.750 -6.484 -6.001 1.00 65.21 C ATOM 82 CG1 ILE A 6 5.593 -7.305 -6.573 1.00 31.55 C ATOM 83 CG2 ILE A 6 8.068 -6.901 -6.638 1.00 32.34 C ATOM 84 CD1 ILE A 6 4.331 -7.230 -5.742 1.00 53.02 C ATOM 0 H ILE A 6 5.482 -5.033 -4.417 1.00 65.12 H new ATOM 0 HA ILE A 6 6.448 -7.637 -4.202 1.00 53.22 H new ATOM 0 HB ILE A 6 6.573 -5.433 -6.231 1.00 65.21 H new ATOM 0 HG12 ILE A 6 5.375 -6.957 -7.583 1.00 31.55 H new ATOM 0 HG13 ILE A 6 5.903 -8.347 -6.655 1.00 31.55 H new ATOM 0 HG21 ILE A 6 8.004 -6.780 -7.719 1.00 32.34 H new ATOM 0 HG22 ILE A 6 8.873 -6.277 -6.250 1.00 32.34 H new ATOM 0 HG23 ILE A 6 8.272 -7.945 -6.402 1.00 32.34 H new ATOM 0 HD11 ILE A 6 3.553 -7.835 -6.207 1.00 53.02 H new ATOM 0 HD12 ILE A 6 4.533 -7.606 -4.739 1.00 53.02 H new ATOM 0 HD13 ILE A 6 3.997 -6.194 -5.681 1.00 53.02 H new ATOM 96 N PRO A 7 8.799 -5.285 -4.087 1.00 3.50 N ATOM 97 CA PRO A 7 10.180 -4.995 -3.688 1.00 52.41 C ATOM 98 C PRO A 7 10.384 -5.108 -2.181 1.00 72.22 C ATOM 99 O PRO A 7 11.485 -5.397 -1.713 1.00 45.42 O ATOM 100 CB PRO A 7 10.386 -3.549 -4.148 1.00 72.21 C ATOM 101 CG PRO A 7 9.017 -2.961 -4.172 1.00 4.41 C ATOM 102 CD PRO A 7 8.091 -4.081 -4.555 1.00 62.43 C ATOM 0 HA PRO A 7 10.887 -5.701 -4.124 1.00 52.41 H new ATOM 0 HB2 PRO A 7 11.039 -3.005 -3.465 1.00 72.21 H new ATOM 0 HB3 PRO A 7 10.851 -3.509 -5.133 1.00 72.21 H new ATOM 0 HG2 PRO A 7 8.751 -2.551 -3.197 1.00 4.41 H new ATOM 0 HG3 PRO A 7 8.957 -2.142 -4.889 1.00 4.41 H new ATOM 0 HD2 PRO A 7 7.116 -3.977 -4.078 1.00 62.43 H new ATOM 0 HD3 PRO A 7 7.918 -4.109 -5.631 1.00 62.43 H new ATOM 110 N LYS A 8 9.315 -4.880 -1.425 1.00 61.33 N ATOM 111 CA LYS A 8 9.375 -4.959 0.029 1.00 5.44 C ATOM 112 C LYS A 8 9.203 -6.398 0.504 1.00 11.24 C ATOM 113 O LYS A 8 9.612 -6.749 1.612 1.00 51.15 O ATOM 114 CB LYS A 8 8.296 -4.071 0.654 1.00 61.43 C ATOM 115 CG LYS A 8 8.095 -2.754 -0.075 1.00 3.12 C ATOM 116 CD LYS A 8 6.864 -2.020 0.430 1.00 44.43 C ATOM 117 CE LYS A 8 6.916 -0.540 0.081 1.00 71.01 C ATOM 118 NZ LYS A 8 5.565 0.086 0.119 1.00 4.22 N ATOM 0 H LYS A 8 8.396 -4.639 -1.796 1.00 61.33 H new ATOM 0 HA LYS A 8 10.356 -4.606 0.347 1.00 5.44 H new ATOM 0 HB2 LYS A 8 7.352 -4.616 0.669 1.00 61.43 H new ATOM 0 HB3 LYS A 8 8.562 -3.866 1.691 1.00 61.43 H new ATOM 0 HG2 LYS A 8 8.975 -2.125 0.059 1.00 3.12 H new ATOM 0 HG3 LYS A 8 7.996 -2.940 -1.144 1.00 3.12 H new ATOM 0 HD2 LYS A 8 5.969 -2.466 -0.004 1.00 44.43 H new ATOM 0 HD3 LYS A 8 6.787 -2.138 1.511 1.00 44.43 H new ATOM 0 HE2 LYS A 8 7.575 -0.025 0.780 1.00 71.01 H new ATOM 0 HE3 LYS A 8 7.346 -0.416 -0.913 1.00 71.01 H new ATOM 0 HZ1 LYS A 8 5.600 1.016 -0.346 1.00 4.22 H new ATOM 0 HZ2 LYS A 8 4.885 -0.525 -0.378 1.00 4.22 H new ATOM 0 HZ3 LYS A 8 5.265 0.205 1.108 1.00 4.22 H new ATOM 132 N ILE A 9 8.597 -7.226 -0.340 1.00 12.14 N ATOM 133 CA ILE A 9 8.373 -8.627 -0.006 1.00 63.11 C ATOM 134 C ILE A 9 9.693 -9.352 0.234 1.00 21.24 C ATOM 135 O ILE A 9 9.770 -10.265 1.057 1.00 3.03 O ATOM 136 CB ILE A 9 7.597 -9.354 -1.120 1.00 13.01 C ATOM 137 CG1 ILE A 9 6.525 -10.263 -0.515 1.00 22.23 C ATOM 138 CG2 ILE A 9 8.550 -10.157 -1.992 1.00 74.34 C ATOM 139 CD1 ILE A 9 7.092 -11.424 0.272 1.00 72.30 C ATOM 0 H ILE A 9 8.252 -6.951 -1.260 1.00 12.14 H new ATOM 0 HA ILE A 9 7.780 -8.643 0.909 1.00 63.11 H new ATOM 0 HB ILE A 9 7.104 -8.609 -1.745 1.00 13.01 H new ATOM 0 HG12 ILE A 9 5.884 -9.671 0.138 1.00 22.23 H new ATOM 0 HG13 ILE A 9 5.894 -10.650 -1.315 1.00 22.23 H new ATOM 0 HG21 ILE A 9 7.987 -10.665 -2.775 1.00 74.34 H new ATOM 0 HG22 ILE A 9 9.279 -9.487 -2.447 1.00 74.34 H new ATOM 0 HG23 ILE A 9 9.068 -10.896 -1.380 1.00 74.34 H new ATOM 0 HD11 ILE A 9 6.276 -12.026 0.672 1.00 72.30 H new ATOM 0 HD12 ILE A 9 7.710 -12.039 -0.382 1.00 72.30 H new ATOM 0 HD13 ILE A 9 7.699 -11.044 1.094 1.00 72.30 H new ATOM 151 N ILE A 10 10.729 -8.939 -0.488 1.00 0.24 N ATOM 152 CA ILE A 10 12.047 -9.547 -0.350 1.00 75.04 C ATOM 153 C ILE A 10 12.931 -8.736 0.591 1.00 70.33 C ATOM 154 O ILE A 10 13.887 -9.258 1.164 1.00 63.02 O ATOM 155 CB ILE A 10 12.751 -9.678 -1.714 1.00 0.43 C ATOM 156 CG1 ILE A 10 12.111 -10.796 -2.538 1.00 73.22 C ATOM 157 CG2 ILE A 10 14.237 -9.940 -1.519 1.00 50.30 C ATOM 158 CD1 ILE A 10 11.970 -12.099 -1.783 1.00 31.05 C ATOM 0 H ILE A 10 10.681 -8.186 -1.174 1.00 0.24 H new ATOM 0 HA ILE A 10 11.894 -10.542 0.068 1.00 75.04 H new ATOM 0 HB ILE A 10 12.635 -8.741 -2.258 1.00 0.43 H new ATOM 0 HG12 ILE A 10 11.126 -10.471 -2.873 1.00 73.22 H new ATOM 0 HG13 ILE A 10 12.711 -10.967 -3.432 1.00 73.22 H new ATOM 0 HG21 ILE A 10 14.721 -10.030 -2.491 1.00 50.30 H new ATOM 0 HG22 ILE A 10 14.683 -9.113 -0.967 1.00 50.30 H new ATOM 0 HG23 ILE A 10 14.373 -10.865 -0.959 1.00 50.30 H new ATOM 0 HD11 ILE A 10 11.509 -12.846 -2.429 1.00 31.05 H new ATOM 0 HD12 ILE A 10 12.955 -12.447 -1.471 1.00 31.05 H new ATOM 0 HD13 ILE A 10 11.345 -11.944 -0.904 1.00 31.05 H new ATOM 170 N SER A 11 12.604 -7.457 0.747 1.00 73.53 N ATOM 171 CA SER A 11 13.369 -6.573 1.617 1.00 25.12 C ATOM 172 C SER A 11 13.498 -7.167 3.017 1.00 43.32 C ATOM 173 O SER A 11 14.529 -7.018 3.673 1.00 31.54 O ATOM 174 CB SER A 11 12.705 -5.197 1.694 1.00 70.24 C ATOM 175 OG SER A 11 13.344 -4.375 2.655 1.00 34.11 O ATOM 0 H SER A 11 11.814 -7.010 0.282 1.00 73.53 H new ATOM 0 HA SER A 11 14.367 -6.463 1.194 1.00 25.12 H new ATOM 0 HB2 SER A 11 12.743 -4.716 0.717 1.00 70.24 H new ATOM 0 HB3 SER A 11 11.652 -5.312 1.952 1.00 70.24 H new ATOM 0 HG SER A 11 12.902 -3.501 2.684 1.00 34.11 H new ATOM 181 N SER A 12 12.444 -7.839 3.467 1.00 71.42 N ATOM 182 CA SER A 12 12.436 -8.453 4.790 1.00 42.33 C ATOM 183 C SER A 12 12.998 -9.870 4.735 1.00 62.03 C ATOM 184 O SER A 12 14.096 -10.149 5.218 1.00 74.41 O ATOM 185 CB SER A 12 11.015 -8.477 5.356 1.00 60.05 C ATOM 186 OG SER A 12 10.065 -8.131 4.363 1.00 51.22 O ATOM 0 H SER A 12 11.584 -7.972 2.935 1.00 71.42 H new ATOM 0 HA SER A 12 13.070 -7.855 5.445 1.00 42.33 H new ATOM 0 HB2 SER A 12 10.792 -9.470 5.747 1.00 60.05 H new ATOM 0 HB3 SER A 12 10.941 -7.782 6.192 1.00 60.05 H new ATOM 0 HG SER A 12 9.165 -8.155 4.749 1.00 51.22 H new ATOM 192 N PRO A 13 12.228 -10.788 4.131 1.00 3.24 N ATOM 193 CA PRO A 13 12.628 -12.192 3.998 1.00 52.14 C ATOM 194 C PRO A 13 13.783 -12.375 3.019 1.00 20.23 C ATOM 195 O PRO A 13 14.350 -11.401 2.522 1.00 11.05 O ATOM 196 CB PRO A 13 11.364 -12.871 3.466 1.00 74.35 C ATOM 197 CG PRO A 13 10.615 -11.787 2.769 1.00 24.34 C ATOM 198 CD PRO A 13 10.909 -10.525 3.533 1.00 73.51 C ATOM 0 HA PRO A 13 12.986 -12.605 4.941 1.00 52.14 H new ATOM 0 HB2 PRO A 13 11.609 -13.685 2.783 1.00 74.35 H new ATOM 0 HB3 PRO A 13 10.775 -13.301 4.276 1.00 74.35 H new ATOM 0 HG2 PRO A 13 10.933 -11.698 1.730 1.00 24.34 H new ATOM 0 HG3 PRO A 13 9.545 -11.996 2.758 1.00 24.34 H new ATOM 0 HD2 PRO A 13 10.931 -9.654 2.878 1.00 73.51 H new ATOM 0 HD3 PRO A 13 10.154 -10.331 4.295 1.00 73.51 H new ATOM 206 N LEU A 14 14.127 -13.629 2.746 1.00 3.20 N ATOM 207 CA LEU A 14 15.216 -13.940 1.826 1.00 74.03 C ATOM 208 C LEU A 14 14.784 -14.991 0.808 1.00 24.42 C ATOM 209 O LEU A 14 15.603 -15.770 0.320 1.00 62.33 O ATOM 210 CB LEU A 14 16.439 -14.434 2.600 1.00 72.52 C ATOM 211 CG LEU A 14 16.211 -15.633 3.521 1.00 34.30 C ATOM 212 CD1 LEU A 14 16.172 -16.924 2.718 1.00 71.13 C ATOM 213 CD2 LEU A 14 17.293 -15.699 4.588 1.00 22.54 C ATOM 0 H LEU A 14 13.668 -14.446 3.148 1.00 3.20 H new ATOM 0 HA LEU A 14 15.478 -13.028 1.290 1.00 74.03 H new ATOM 0 HB2 LEU A 14 17.217 -14.695 1.883 1.00 72.52 H new ATOM 0 HB3 LEU A 14 16.822 -13.608 3.200 1.00 72.52 H new ATOM 0 HG LEU A 14 15.248 -15.508 4.016 1.00 34.30 H new ATOM 0 HD11 LEU A 14 16.009 -17.766 3.391 1.00 71.13 H new ATOM 0 HD12 LEU A 14 15.360 -16.877 1.992 1.00 71.13 H new ATOM 0 HD13 LEU A 14 17.119 -17.056 2.195 1.00 71.13 H new ATOM 0 HD21 LEU A 14 17.115 -16.558 5.234 1.00 22.54 H new ATOM 0 HD22 LEU A 14 18.268 -15.799 4.112 1.00 22.54 H new ATOM 0 HD23 LEU A 14 17.273 -14.786 5.184 1.00 22.54 H new ATOM 225 N PHE A 15 13.494 -15.006 0.491 1.00 31.44 N ATOM 226 CA PHE A 15 12.954 -15.961 -0.469 1.00 74.23 C ATOM 227 C PHE A 15 13.125 -15.452 -1.897 1.00 52.24 C ATOM 228 O PHE A 15 12.543 -15.994 -2.837 1.00 35.42 O ATOM 229 CB PHE A 15 11.473 -16.223 -0.183 1.00 45.11 C ATOM 230 CG PHE A 15 10.558 -15.742 -1.272 1.00 41.44 C ATOM 231 CD1 PHE A 15 10.103 -14.433 -1.285 1.00 43.14 C ATOM 232 CD2 PHE A 15 10.152 -16.598 -2.283 1.00 21.20 C ATOM 233 CE1 PHE A 15 9.261 -13.987 -2.287 1.00 1.35 C ATOM 234 CE2 PHE A 15 9.311 -16.158 -3.287 1.00 15.52 C ATOM 235 CZ PHE A 15 8.863 -14.851 -3.288 1.00 5.41 C ATOM 0 H PHE A 15 12.803 -14.368 0.885 1.00 31.44 H new ATOM 0 HA PHE A 15 13.507 -16.894 -0.365 1.00 74.23 H new ATOM 0 HB2 PHE A 15 11.323 -17.293 -0.039 1.00 45.11 H new ATOM 0 HB3 PHE A 15 11.200 -15.734 0.752 1.00 45.11 H new ATOM 0 HD1 PHE A 15 10.410 -13.753 -0.504 1.00 43.14 H new ATOM 0 HD2 PHE A 15 10.497 -17.621 -2.286 1.00 21.20 H new ATOM 0 HE1 PHE A 15 8.915 -12.964 -2.287 1.00 1.35 H new ATOM 0 HE2 PHE A 15 9.004 -16.835 -4.070 1.00 15.52 H new ATOM 0 HZ PHE A 15 8.203 -14.506 -4.070 1.00 5.41 H new ATOM 245 N LYS A 16 13.928 -14.405 -2.053 1.00 54.43 N ATOM 246 CA LYS A 16 14.178 -13.820 -3.366 1.00 33.25 C ATOM 247 C LYS A 16 14.444 -14.906 -4.403 1.00 22.31 C ATOM 248 O LYS A 16 14.115 -14.750 -5.579 1.00 64.35 O ATOM 249 CB LYS A 16 15.367 -12.859 -3.300 1.00 60.44 C ATOM 250 CG LYS A 16 16.713 -13.547 -3.445 1.00 64.35 C ATOM 251 CD LYS A 16 17.027 -14.419 -2.241 1.00 73.32 C ATOM 252 CE LYS A 16 18.383 -14.077 -1.643 1.00 72.52 C ATOM 253 NZ LYS A 16 18.254 -13.241 -0.418 1.00 52.42 N ATOM 0 H LYS A 16 14.417 -13.944 -1.286 1.00 54.43 H new ATOM 0 HA LYS A 16 13.288 -13.267 -3.666 1.00 33.25 H new ATOM 0 HB2 LYS A 16 15.264 -12.112 -4.087 1.00 60.44 H new ATOM 0 HB3 LYS A 16 15.341 -12.327 -2.349 1.00 60.44 H new ATOM 0 HG2 LYS A 16 16.715 -14.158 -4.348 1.00 64.35 H new ATOM 0 HG3 LYS A 16 17.495 -12.797 -3.566 1.00 64.35 H new ATOM 0 HD2 LYS A 16 16.252 -14.290 -1.485 1.00 73.32 H new ATOM 0 HD3 LYS A 16 17.013 -15.468 -2.537 1.00 73.32 H new ATOM 0 HE2 LYS A 16 18.915 -14.997 -1.401 1.00 72.52 H new ATOM 0 HE3 LYS A 16 18.983 -13.547 -2.383 1.00 72.52 H new ATOM 0 HZ1 LYS A 16 19.076 -13.400 0.199 1.00 52.42 H new ATOM 0 HZ2 LYS A 16 18.210 -12.237 -0.686 1.00 52.42 H new ATOM 0 HZ3 LYS A 16 17.385 -13.502 0.090 1.00 52.42 H new ATOM 267 N THR A 17 15.041 -16.008 -3.960 1.00 21.45 N ATOM 268 CA THR A 17 15.351 -17.120 -4.849 1.00 62.31 C ATOM 269 C THR A 17 14.095 -17.637 -5.541 1.00 63.53 C ATOM 270 O THR A 17 14.106 -17.919 -6.740 1.00 62.34 O ATOM 271 CB THR A 17 16.018 -18.281 -4.087 1.00 1.34 C ATOM 272 OG1 THR A 17 16.691 -19.149 -5.006 1.00 15.41 O ATOM 273 CG2 THR A 17 14.987 -19.072 -3.296 1.00 2.01 C ATOM 0 H THR A 17 15.320 -16.154 -2.990 1.00 21.45 H new ATOM 0 HA THR A 17 16.046 -16.741 -5.598 1.00 62.31 H new ATOM 0 HB THR A 17 16.743 -17.860 -3.390 1.00 1.34 H new ATOM 0 HG1 THR A 17 17.113 -19.883 -4.513 1.00 15.41 H new ATOM 0 HG21 THR A 17 15.481 -19.886 -2.766 1.00 2.01 H new ATOM 0 HG22 THR A 17 14.498 -18.415 -2.577 1.00 2.01 H new ATOM 0 HG23 THR A 17 14.242 -19.482 -3.978 1.00 2.01 H new ATOM 281 N LEU A 18 13.014 -17.760 -4.780 1.00 14.41 N ATOM 282 CA LEU A 18 11.748 -18.243 -5.321 1.00 12.52 C ATOM 283 C LEU A 18 10.901 -17.085 -5.841 1.00 62.43 C ATOM 284 O LEU A 18 9.923 -17.292 -6.561 1.00 20.22 O ATOM 285 CB LEU A 18 10.974 -19.014 -4.250 1.00 63.11 C ATOM 286 CG LEU A 18 10.705 -20.489 -4.549 1.00 22.42 C ATOM 287 CD1 LEU A 18 10.386 -21.244 -3.267 1.00 44.14 C ATOM 288 CD2 LEU A 18 9.569 -20.632 -5.551 1.00 32.13 C ATOM 0 H LEU A 18 12.988 -17.532 -3.786 1.00 14.41 H new ATOM 0 HA LEU A 18 11.968 -18.911 -6.154 1.00 12.52 H new ATOM 0 HB2 LEU A 18 11.527 -18.949 -3.313 1.00 63.11 H new ATOM 0 HB3 LEU A 18 10.018 -18.516 -4.092 1.00 63.11 H new ATOM 0 HG LEU A 18 11.605 -20.921 -4.987 1.00 22.42 H new ATOM 0 HD11 LEU A 18 10.197 -22.292 -3.499 1.00 44.14 H new ATOM 0 HD12 LEU A 18 11.230 -21.171 -2.582 1.00 44.14 H new ATOM 0 HD13 LEU A 18 9.501 -20.811 -2.800 1.00 44.14 H new ATOM 0 HD21 LEU A 18 9.392 -21.689 -5.752 1.00 32.13 H new ATOM 0 HD22 LEU A 18 8.664 -20.184 -5.141 1.00 32.13 H new ATOM 0 HD23 LEU A 18 9.836 -20.126 -6.479 1.00 32.13 H new ATOM 300 N LEU A 19 11.284 -15.867 -5.475 1.00 24.40 N ATOM 301 CA LEU A 19 10.562 -14.676 -5.907 1.00 11.23 C ATOM 302 C LEU A 19 10.453 -14.626 -7.427 1.00 44.14 C ATOM 303 O LEU A 19 9.408 -14.274 -7.974 1.00 1.12 O ATOM 304 CB LEU A 19 11.262 -13.417 -5.392 1.00 51.34 C ATOM 305 CG LEU A 19 10.516 -12.099 -5.607 1.00 64.03 C ATOM 306 CD1 LEU A 19 9.494 -11.878 -4.504 1.00 34.23 C ATOM 307 CD2 LEU A 19 11.496 -10.936 -5.670 1.00 31.13 C ATOM 0 H LEU A 19 12.091 -15.678 -4.880 1.00 24.40 H new ATOM 0 HA LEU A 19 9.555 -14.721 -5.491 1.00 11.23 H new ATOM 0 HB2 LEU A 19 11.445 -13.538 -4.324 1.00 51.34 H new ATOM 0 HB3 LEU A 19 12.236 -13.343 -5.876 1.00 51.34 H new ATOM 0 HG LEU A 19 9.987 -12.154 -6.558 1.00 64.03 H new ATOM 0 HD11 LEU A 19 8.973 -10.936 -4.674 1.00 34.23 H new ATOM 0 HD12 LEU A 19 8.774 -12.696 -4.506 1.00 34.23 H new ATOM 0 HD13 LEU A 19 10.001 -11.844 -3.540 1.00 34.23 H new ATOM 0 HD21 LEU A 19 10.948 -10.006 -5.823 1.00 31.13 H new ATOM 0 HD22 LEU A 19 12.053 -10.879 -4.735 1.00 31.13 H new ATOM 0 HD23 LEU A 19 12.190 -11.089 -6.497 1.00 31.13 H new ATOM 319 N SER A 20 11.540 -14.983 -8.105 1.00 52.41 N ATOM 320 CA SER A 20 11.567 -14.977 -9.563 1.00 24.10 C ATOM 321 C SER A 20 10.613 -16.025 -10.128 1.00 42.24 C ATOM 322 O SER A 20 10.168 -15.922 -11.271 1.00 30.30 O ATOM 323 CB SER A 20 12.988 -15.239 -10.068 1.00 55.33 C ATOM 324 OG SER A 20 13.520 -14.093 -10.710 1.00 55.14 O ATOM 0 H SER A 20 12.413 -15.280 -7.668 1.00 52.41 H new ATOM 0 HA SER A 20 11.243 -13.994 -9.905 1.00 24.10 H new ATOM 0 HB2 SER A 20 13.628 -15.522 -9.232 1.00 55.33 H new ATOM 0 HB3 SER A 20 12.981 -16.079 -10.763 1.00 55.33 H new ATOM 0 HG SER A 20 14.429 -14.285 -11.022 1.00 55.14 H new ATOM 330 N ALA A 21 10.304 -17.032 -9.319 1.00 30.41 N ATOM 331 CA ALA A 21 9.402 -18.098 -9.736 1.00 74.33 C ATOM 332 C ALA A 21 7.950 -17.737 -9.439 1.00 42.44 C ATOM 333 O ALA A 21 7.062 -17.967 -10.260 1.00 30.41 O ATOM 334 CB ALA A 21 9.773 -19.404 -9.049 1.00 43.11 C ATOM 0 H ALA A 21 10.665 -17.132 -8.370 1.00 30.41 H new ATOM 0 HA ALA A 21 9.505 -18.225 -10.814 1.00 74.33 H new ATOM 0 HB1 ALA A 21 9.091 -20.191 -9.370 1.00 43.11 H new ATOM 0 HB2 ALA A 21 10.794 -19.678 -9.315 1.00 43.11 H new ATOM 0 HB3 ALA A 21 9.701 -19.280 -7.968 1.00 43.11 H new ATOM 340 N VAL A 22 7.716 -17.169 -8.261 1.00 11.44 N ATOM 341 CA VAL A 22 6.372 -16.775 -7.856 1.00 11.45 C ATOM 342 C VAL A 22 5.972 -15.449 -8.494 1.00 31.21 C ATOM 343 O VAL A 22 4.790 -15.184 -8.710 1.00 2.31 O ATOM 344 CB VAL A 22 6.262 -16.648 -6.324 1.00 75.34 C ATOM 345 CG1 VAL A 22 4.863 -16.203 -5.925 1.00 21.24 C ATOM 346 CG2 VAL A 22 6.623 -17.965 -5.654 1.00 72.33 C ATOM 0 H VAL A 22 8.440 -16.971 -7.570 1.00 11.44 H new ATOM 0 HA VAL A 22 5.696 -17.559 -8.198 1.00 11.45 H new ATOM 0 HB VAL A 22 6.969 -15.890 -5.987 1.00 75.34 H new ATOM 0 HG11 VAL A 22 4.804 -16.119 -4.840 1.00 21.24 H new ATOM 0 HG12 VAL A 22 4.646 -15.235 -6.377 1.00 21.24 H new ATOM 0 HG13 VAL A 22 4.135 -16.936 -6.272 1.00 21.24 H new ATOM 0 HG21 VAL A 22 6.540 -17.858 -4.572 1.00 72.33 H new ATOM 0 HG22 VAL A 22 5.942 -18.745 -5.995 1.00 72.33 H new ATOM 0 HG23 VAL A 22 7.646 -18.237 -5.914 1.00 72.33 H new ATOM 356 N GLY A 23 6.966 -14.619 -8.795 1.00 24.34 N ATOM 357 CA GLY A 23 6.698 -13.331 -9.406 1.00 40.21 C ATOM 358 C GLY A 23 6.299 -13.452 -10.863 1.00 73.53 C ATOM 359 O GLY A 23 5.596 -12.593 -11.395 1.00 74.31 O ATOM 0 H GLY A 23 7.952 -14.816 -8.626 1.00 24.34 H new ATOM 0 HA2 GLY A 23 5.902 -12.830 -8.855 1.00 40.21 H new ATOM 0 HA3 GLY A 23 7.585 -12.703 -9.327 1.00 40.21 H new ATOM 363 N SER A 24 6.749 -14.522 -11.511 1.00 43.15 N ATOM 364 CA SER A 24 6.439 -14.750 -12.918 1.00 22.11 C ATOM 365 C SER A 24 5.045 -15.349 -13.077 1.00 0.04 C ATOM 366 O SER A 24 4.363 -15.106 -14.071 1.00 53.34 O ATOM 367 CB SER A 24 7.480 -15.678 -13.547 1.00 70.14 C ATOM 368 OG SER A 24 8.033 -15.104 -14.719 1.00 74.33 O ATOM 0 H SER A 24 7.329 -15.244 -11.084 1.00 43.15 H new ATOM 0 HA SER A 24 6.463 -13.788 -13.431 1.00 22.11 H new ATOM 0 HB2 SER A 24 8.274 -15.880 -12.828 1.00 70.14 H new ATOM 0 HB3 SER A 24 7.019 -16.635 -13.790 1.00 70.14 H new ATOM 0 HG SER A 24 8.697 -15.716 -15.101 1.00 74.33 H new ATOM 374 N ALA A 25 4.629 -16.134 -12.088 1.00 40.30 N ATOM 375 CA ALA A 25 3.316 -16.766 -12.116 1.00 22.43 C ATOM 376 C ALA A 25 2.238 -15.817 -11.604 1.00 3.04 C ATOM 377 O ALA A 25 1.083 -15.888 -12.024 1.00 72.31 O ATOM 378 CB ALA A 25 3.329 -18.046 -11.293 1.00 24.02 C ATOM 0 H ALA A 25 5.182 -16.347 -11.258 1.00 40.30 H new ATOM 0 HA ALA A 25 3.082 -17.014 -13.151 1.00 22.43 H new ATOM 0 HB1 ALA A 25 2.342 -18.508 -11.323 1.00 24.02 H new ATOM 0 HB2 ALA A 25 4.065 -18.736 -11.705 1.00 24.02 H new ATOM 0 HB3 ALA A 25 3.589 -17.812 -10.261 1.00 24.02 H new ATOM 384 N LEU A 26 2.623 -14.929 -10.693 1.00 52.05 N ATOM 385 CA LEU A 26 1.688 -13.965 -10.123 1.00 4.21 C ATOM 386 C LEU A 26 1.476 -12.787 -11.069 1.00 33.32 C ATOM 387 O LEU A 26 0.487 -12.062 -10.960 1.00 42.33 O ATOM 388 CB LEU A 26 2.204 -13.463 -8.773 1.00 41.41 C ATOM 389 CG LEU A 26 1.323 -12.438 -8.057 1.00 63.11 C ATOM 390 CD1 LEU A 26 1.076 -12.860 -6.617 1.00 62.01 C ATOM 391 CD2 LEU A 26 1.962 -11.058 -8.108 1.00 54.43 C ATOM 0 H LEU A 26 3.575 -14.857 -10.334 1.00 52.05 H new ATOM 0 HA LEU A 26 0.731 -14.466 -9.977 1.00 4.21 H new ATOM 0 HB2 LEU A 26 2.336 -14.322 -8.115 1.00 41.41 H new ATOM 0 HB3 LEU A 26 3.190 -13.023 -8.924 1.00 41.41 H new ATOM 0 HG LEU A 26 0.362 -12.391 -8.570 1.00 63.11 H new ATOM 0 HD11 LEU A 26 0.447 -12.119 -6.123 1.00 62.01 H new ATOM 0 HD12 LEU A 26 0.575 -13.828 -6.602 1.00 62.01 H new ATOM 0 HD13 LEU A 26 2.028 -12.936 -6.092 1.00 62.01 H new ATOM 0 HD21 LEU A 26 1.322 -10.341 -7.594 1.00 54.43 H new ATOM 0 HD22 LEU A 26 2.936 -11.090 -7.620 1.00 54.43 H new ATOM 0 HD23 LEU A 26 2.087 -10.753 -9.147 1.00 54.43 H new ATOM 403 N SER A 27 2.409 -12.605 -11.998 1.00 13.13 N ATOM 404 CA SER A 27 2.324 -11.515 -12.962 1.00 43.43 C ATOM 405 C SER A 27 1.978 -12.043 -14.351 1.00 32.32 C ATOM 406 O SER A 27 1.812 -11.273 -15.297 1.00 30.32 O ATOM 407 CB SER A 27 3.646 -10.746 -13.012 1.00 62.00 C ATOM 408 OG SER A 27 3.874 -10.045 -11.802 1.00 1.40 O ATOM 0 H SER A 27 3.232 -13.198 -12.103 1.00 13.13 H new ATOM 0 HA SER A 27 1.531 -10.840 -12.641 1.00 43.43 H new ATOM 0 HB2 SER A 27 4.467 -11.439 -13.195 1.00 62.00 H new ATOM 0 HB3 SER A 27 3.631 -10.044 -13.845 1.00 62.00 H new ATOM 0 HG SER A 27 4.493 -10.556 -11.240 1.00 1.40 H new ATOM 414 N SER A 28 1.870 -13.363 -14.465 1.00 23.33 N ATOM 415 CA SER A 28 1.547 -13.997 -15.738 1.00 4.12 C ATOM 416 C SER A 28 0.047 -13.940 -16.008 1.00 11.02 C ATOM 417 O SER A 28 -0.426 -14.398 -17.048 1.00 44.12 O ATOM 418 CB SER A 28 2.023 -15.451 -15.743 1.00 43.11 C ATOM 419 OG SER A 28 3.280 -15.574 -16.385 1.00 45.33 O ATOM 0 H SER A 28 2.001 -14.014 -13.691 1.00 23.33 H new ATOM 0 HA SER A 28 2.062 -13.451 -16.529 1.00 4.12 H new ATOM 0 HB2 SER A 28 2.097 -15.816 -14.719 1.00 43.11 H new ATOM 0 HB3 SER A 28 1.289 -16.076 -16.252 1.00 43.11 H new ATOM 0 HG SER A 28 3.994 -15.550 -15.714 1.00 45.33 H new ATOM 425 N SER A 29 -0.697 -13.374 -15.063 1.00 30.44 N ATOM 426 CA SER A 29 -2.145 -13.260 -15.195 1.00 63.24 C ATOM 427 C SER A 29 -2.579 -11.798 -15.168 1.00 51.14 C ATOM 428 O SER A 29 -3.699 -11.479 -14.772 1.00 51.42 O ATOM 429 CB SER A 29 -2.843 -14.032 -14.074 1.00 73.35 C ATOM 430 OG SER A 29 -4.248 -14.037 -14.258 1.00 35.34 O ATOM 0 H SER A 29 -0.321 -12.987 -14.197 1.00 30.44 H new ATOM 0 HA SER A 29 -2.433 -13.689 -16.155 1.00 63.24 H new ATOM 0 HB2 SER A 29 -2.473 -15.057 -14.048 1.00 73.35 H new ATOM 0 HB3 SER A 29 -2.600 -13.581 -13.112 1.00 73.35 H new ATOM 0 HG SER A 29 -4.547 -13.141 -14.518 1.00 35.34 H new ATOM 436 N GLY A 30 -1.683 -10.913 -15.593 1.00 45.35 N ATOM 437 CA GLY A 30 -1.990 -9.495 -15.610 1.00 55.42 C ATOM 438 C GLY A 30 -2.451 -9.017 -16.973 1.00 60.42 C ATOM 439 O GLY A 30 -2.400 -7.825 -17.271 1.00 44.12 O ATOM 0 H GLY A 30 -0.749 -11.153 -15.926 1.00 45.35 H new ATOM 0 HA2 GLY A 30 -2.766 -9.286 -14.874 1.00 55.42 H new ATOM 0 HA3 GLY A 30 -1.106 -8.932 -15.311 1.00 55.42 H new ATOM 443 N GLY A 31 -2.901 -9.952 -17.805 1.00 34.00 N ATOM 444 CA GLY A 31 -3.364 -9.601 -19.135 1.00 14.12 C ATOM 445 C GLY A 31 -4.814 -9.158 -19.146 1.00 31.41 C ATOM 446 O GLY A 31 -5.232 -8.403 -20.023 1.00 63.11 O ATOM 0 H GLY A 31 -2.953 -10.946 -17.582 1.00 34.00 H new ATOM 0 HA2 GLY A 31 -2.740 -8.801 -19.534 1.00 14.12 H new ATOM 0 HA3 GLY A 31 -3.244 -10.459 -19.796 1.00 14.12 H new ATOM 450 N GLN A 32 -5.583 -9.631 -18.170 1.00 41.11 N ATOM 451 CA GLN A 32 -6.995 -9.281 -18.073 1.00 50.32 C ATOM 452 C GLN A 32 -7.194 -8.063 -17.177 1.00 45.31 C ATOM 453 O GLN A 32 -8.318 -7.606 -16.976 1.00 52.31 O ATOM 454 CB GLN A 32 -7.800 -10.464 -17.532 1.00 4.42 C ATOM 455 CG GLN A 32 -7.912 -11.622 -18.510 1.00 51.42 C ATOM 456 CD GLN A 32 -9.202 -12.400 -18.347 1.00 34.42 C ATOM 457 OE1 GLN A 32 -9.468 -12.969 -17.287 1.00 61.14 O ATOM 458 NE2 GLN A 32 -10.013 -12.430 -19.398 1.00 33.30 N ATOM 0 H GLN A 32 -5.252 -10.257 -17.436 1.00 41.11 H new ATOM 0 HA GLN A 32 -7.352 -9.035 -19.073 1.00 50.32 H new ATOM 0 HB2 GLN A 32 -7.334 -10.819 -16.613 1.00 4.42 H new ATOM 0 HB3 GLN A 32 -8.801 -10.122 -17.271 1.00 4.42 H new ATOM 0 HG2 GLN A 32 -7.849 -11.240 -19.529 1.00 51.42 H new ATOM 0 HG3 GLN A 32 -7.066 -12.295 -18.369 1.00 51.42 H new ATOM 0 HE21 GLN A 32 -9.753 -11.945 -20.257 1.00 33.30 H new ATOM 0 HE22 GLN A 32 -10.896 -12.938 -19.347 1.00 33.30 H new ATOM 467 N GLU A 33 -6.094 -7.543 -16.641 1.00 44.43 N ATOM 468 CA GLU A 33 -6.148 -6.378 -15.765 1.00 74.14 C ATOM 469 C GLU A 33 -6.872 -5.219 -16.446 1.00 23.34 C ATOM 470 O GLU A 33 -6.628 -4.924 -17.615 1.00 54.00 O ATOM 471 CB GLU A 33 -4.736 -5.947 -15.364 1.00 72.12 C ATOM 472 CG GLU A 33 -3.971 -5.255 -16.480 1.00 30.04 C ATOM 473 CD GLU A 33 -2.577 -4.834 -16.057 1.00 0.02 C ATOM 474 OE1 GLU A 33 -2.039 -5.437 -15.105 1.00 20.23 O ATOM 475 OE2 GLU A 33 -2.024 -3.902 -16.677 1.00 54.12 O ATOM 0 H GLU A 33 -5.155 -7.910 -16.798 1.00 44.43 H new ATOM 0 HA GLU A 33 -6.703 -6.655 -14.869 1.00 74.14 H new ATOM 0 HB2 GLU A 33 -4.800 -5.275 -14.508 1.00 72.12 H new ATOM 0 HB3 GLU A 33 -4.176 -6.824 -15.040 1.00 72.12 H new ATOM 0 HG2 GLU A 33 -3.900 -5.925 -17.337 1.00 30.04 H new ATOM 0 HG3 GLU A 33 -4.528 -4.377 -16.807 1.00 30.04 H new TER 482 GLU A 33