USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 2.955 1.727 -3.001 1.00 61.12 N ATOM 18 CA LYS A 2 3.410 3.022 -3.494 1.00 24.42 C ATOM 19 C LYS A 2 2.282 3.760 -4.205 1.00 55.54 C ATOM 20 O LYS A 2 2.335 4.978 -4.377 1.00 35.41 O ATOM 21 CB LYS A 2 4.595 2.840 -4.445 1.00 41.44 C ATOM 22 CG LYS A 2 4.194 2.370 -5.833 1.00 23.42 C ATOM 23 CD LYS A 2 3.962 3.540 -6.773 1.00 52.23 C ATOM 24 CE LYS A 2 5.229 3.907 -7.530 1.00 50.42 C ATOM 25 NZ LYS A 2 5.081 3.694 -8.996 1.00 71.44 N ATOM 0 HA LYS A 2 3.727 3.618 -2.638 1.00 24.42 H new ATOM 0 HB2 LYS A 2 5.130 3.786 -4.531 1.00 41.44 H new ATOM 0 HB3 LYS A 2 5.290 2.120 -4.013 1.00 41.44 H new ATOM 0 HG2 LYS A 2 4.973 1.725 -6.239 1.00 23.42 H new ATOM 0 HG3 LYS A 2 3.286 1.770 -5.767 1.00 23.42 H new ATOM 0 HD2 LYS A 2 3.174 3.288 -7.482 1.00 52.23 H new ATOM 0 HD3 LYS A 2 3.615 4.402 -6.204 1.00 52.23 H new ATOM 0 HE2 LYS A 2 5.477 4.951 -7.338 1.00 50.42 H new ATOM 0 HE3 LYS A 2 6.060 3.308 -7.158 1.00 50.42 H new ATOM 0 HZ1 LYS A 2 5.966 3.956 -9.476 1.00 71.44 H new ATOM 0 HZ2 LYS A 2 4.869 2.693 -9.182 1.00 71.44 H new ATOM 0 HZ3 LYS A 2 4.304 4.285 -9.356 1.00 71.44 H new ATOM 39 N GLY A 3 1.260 3.016 -4.617 1.00 35.13 N ATOM 40 CA GLY A 3 0.132 3.618 -5.304 1.00 11.34 C ATOM 41 C GLY A 3 -0.664 4.546 -4.408 1.00 11.43 C ATOM 42 O GLY A 3 -1.169 5.574 -4.860 1.00 12.12 O ATOM 0 H GLY A 3 1.193 2.007 -4.487 1.00 35.13 H new ATOM 0 HA2 GLY A 3 0.492 4.174 -6.169 1.00 11.34 H new ATOM 0 HA3 GLY A 3 -0.522 2.832 -5.680 1.00 11.34 H new ATOM 46 N ARG A 4 -0.778 4.184 -3.134 1.00 70.53 N ATOM 47 CA ARG A 4 -1.521 4.990 -2.174 1.00 10.04 C ATOM 48 C ARG A 4 -0.821 6.323 -1.927 1.00 13.34 C ATOM 49 O ARG A 4 -1.470 7.364 -1.814 1.00 44.10 O ATOM 50 CB ARG A 4 -1.679 4.233 -0.854 1.00 20.41 C ATOM 51 CG ARG A 4 -2.177 2.807 -1.026 1.00 23.23 C ATOM 52 CD ARG A 4 -2.488 2.160 0.315 1.00 62.01 C ATOM 53 NE ARG A 4 -2.632 0.711 0.203 1.00 13.02 N ATOM 54 CZ ARG A 4 -2.796 -0.094 1.247 1.00 10.11 C ATOM 55 NH1 ARG A 4 -2.836 0.406 2.474 1.00 14.43 N ATOM 56 NH2 ARG A 4 -2.920 -1.402 1.065 1.00 74.35 N ATOM 0 H ARG A 4 -0.365 3.337 -2.743 1.00 70.53 H new ATOM 0 HA ARG A 4 -2.508 5.189 -2.591 1.00 10.04 H new ATOM 0 HB2 ARG A 4 -0.719 4.214 -0.339 1.00 20.41 H new ATOM 0 HB3 ARG A 4 -2.374 4.777 -0.214 1.00 20.41 H new ATOM 0 HG2 ARG A 4 -3.072 2.806 -1.648 1.00 23.23 H new ATOM 0 HG3 ARG A 4 -1.424 2.218 -1.549 1.00 23.23 H new ATOM 0 HD2 ARG A 4 -1.692 2.392 1.023 1.00 62.01 H new ATOM 0 HD3 ARG A 4 -3.407 2.586 0.718 1.00 62.01 H new ATOM 0 HE ARG A 4 -2.605 0.294 -0.728 1.00 13.02 H new ATOM 0 HH11 ARG A 4 -2.741 1.411 2.618 1.00 14.43 H new ATOM 0 HH12 ARG A 4 -2.962 -0.214 3.274 1.00 14.43 H new ATOM 0 HH21 ARG A 4 -2.889 -1.791 0.123 1.00 74.35 H new ATOM 0 HH22 ARG A 4 -3.046 -2.019 1.867 1.00 74.35 H new ATOM 70 N ILE A 5 0.504 6.283 -1.843 1.00 42.31 N ATOM 71 CA ILE A 5 1.291 7.488 -1.610 1.00 61.01 C ATOM 72 C ILE A 5 1.589 8.212 -2.919 1.00 23.51 C ATOM 73 O ILE A 5 1.911 9.400 -2.924 1.00 22.22 O ATOM 74 CB ILE A 5 2.620 7.164 -0.901 1.00 54.33 C ATOM 75 CG1 ILE A 5 3.399 8.450 -0.620 1.00 2.42 C ATOM 76 CG2 ILE A 5 3.451 6.209 -1.744 1.00 75.54 C ATOM 77 CD1 ILE A 5 4.461 8.292 0.446 1.00 40.31 C ATOM 0 H ILE A 5 1.055 5.430 -1.933 1.00 42.31 H new ATOM 0 HA ILE A 5 0.694 8.135 -0.967 1.00 61.01 H new ATOM 0 HB ILE A 5 2.399 6.680 0.050 1.00 54.33 H new ATOM 0 HG12 ILE A 5 3.870 8.789 -1.543 1.00 2.42 H new ATOM 0 HG13 ILE A 5 2.701 9.229 -0.313 1.00 2.42 H new ATOM 0 HG21 ILE A 5 4.387 5.990 -1.230 1.00 75.54 H new ATOM 0 HG22 ILE A 5 2.896 5.283 -1.899 1.00 75.54 H new ATOM 0 HG23 ILE A 5 3.666 6.668 -2.709 1.00 75.54 H new ATOM 0 HD11 ILE A 5 4.973 9.243 0.593 1.00 40.31 H new ATOM 0 HD12 ILE A 5 3.995 7.983 1.381 1.00 40.31 H new ATOM 0 HD13 ILE A 5 5.181 7.536 0.133 1.00 40.31 H new ATOM 89 N ASP A 6 1.478 7.488 -4.027 1.00 63.41 N ATOM 90 CA ASP A 6 1.733 8.061 -5.344 1.00 20.24 C ATOM 91 C ASP A 6 0.655 9.075 -5.712 1.00 42.53 C ATOM 92 O ASP A 6 0.936 10.090 -6.349 1.00 1.52 O ATOM 93 CB ASP A 6 1.795 6.957 -6.401 1.00 0.23 C ATOM 94 CG ASP A 6 1.718 7.503 -7.813 1.00 11.21 C ATOM 95 OD1 ASP A 6 2.511 8.409 -8.143 1.00 45.52 O ATOM 96 OD2 ASP A 6 0.865 7.024 -8.588 1.00 73.42 O ATOM 0 H ASP A 6 1.213 6.503 -4.040 1.00 63.41 H new ATOM 0 HA ASP A 6 2.694 8.575 -5.310 1.00 20.24 H new ATOM 0 HB2 ASP A 6 2.722 6.395 -6.282 1.00 0.23 H new ATOM 0 HB3 ASP A 6 0.975 6.257 -6.240 1.00 0.23 H new ATOM 101 N ALA A 7 -0.579 8.793 -5.309 1.00 31.13 N ATOM 102 CA ALA A 7 -1.699 9.681 -5.596 1.00 3.03 C ATOM 103 C ALA A 7 -1.466 11.067 -5.005 1.00 5.24 C ATOM 104 O ALA A 7 -1.490 12.079 -5.705 1.00 42.41 O ATOM 105 CB ALA A 7 -2.994 9.088 -5.060 1.00 64.24 C ATOM 0 H ALA A 7 -0.829 7.956 -4.782 1.00 31.13 H new ATOM 0 HA ALA A 7 -1.780 9.785 -6.678 1.00 3.03 H new ATOM 0 HB1 ALA A 7 -3.822 9.762 -5.281 1.00 64.24 H new ATOM 0 HB2 ALA A 7 -3.175 8.123 -5.533 1.00 64.24 H new ATOM 0 HB3 ALA A 7 -2.914 8.954 -3.981 1.00 64.24 H new ATOM 111 N PRO A 8 -1.235 11.117 -3.684 1.00 44.12 N ATOM 112 CA PRO A 8 -0.993 12.374 -2.970 1.00 2.12 C ATOM 113 C PRO A 8 0.353 12.995 -3.328 1.00 23.42 C ATOM 114 O PRO A 8 0.515 14.214 -3.289 1.00 4.45 O ATOM 115 CB PRO A 8 -1.014 11.955 -1.498 1.00 1.13 C ATOM 116 CG PRO A 8 -0.636 10.514 -1.509 1.00 12.15 C ATOM 117 CD PRO A 8 -1.191 9.950 -2.787 1.00 53.12 C ATOM 0 HA PRO A 8 -1.732 13.134 -3.222 1.00 2.12 H new ATOM 0 HB2 PRO A 8 -0.311 12.544 -0.909 1.00 1.13 H new ATOM 0 HB3 PRO A 8 -2.001 12.102 -1.058 1.00 1.13 H new ATOM 0 HG2 PRO A 8 0.447 10.394 -1.467 1.00 12.15 H new ATOM 0 HG3 PRO A 8 -1.048 9.996 -0.643 1.00 12.15 H new ATOM 0 HD2 PRO A 8 -0.556 9.160 -3.187 1.00 53.12 H new ATOM 0 HD3 PRO A 8 -2.181 9.519 -2.639 1.00 53.12 H new ATOM 125 N ASP A 9 1.316 12.148 -3.677 1.00 74.11 N ATOM 126 CA ASP A 9 2.648 12.614 -4.044 1.00 31.22 C ATOM 127 C ASP A 9 2.674 13.104 -5.488 1.00 72.33 C ATOM 128 O ASP A 9 3.591 13.815 -5.897 1.00 44.51 O ATOM 129 CB ASP A 9 3.673 11.495 -3.853 1.00 61.23 C ATOM 130 CG ASP A 9 3.962 11.217 -2.391 1.00 43.42 C ATOM 131 OD1 ASP A 9 3.085 11.501 -1.548 1.00 42.13 O ATOM 132 OD2 ASP A 9 5.065 10.716 -2.090 1.00 22.32 O ATOM 0 H ASP A 9 1.199 11.135 -3.713 1.00 74.11 H new ATOM 0 HA ASP A 9 2.907 13.448 -3.392 1.00 31.22 H new ATOM 0 HB2 ASP A 9 3.305 10.585 -4.327 1.00 61.23 H new ATOM 0 HB3 ASP A 9 4.600 11.765 -4.358 1.00 61.23 H new ATOM 137 N PHE A 10 1.661 12.717 -6.257 1.00 62.11 N ATOM 138 CA PHE A 10 1.569 13.115 -7.657 1.00 33.10 C ATOM 139 C PHE A 10 1.560 14.635 -7.791 1.00 30.12 C ATOM 140 O PHE A 10 2.367 15.225 -8.509 1.00 61.24 O ATOM 141 CB PHE A 10 0.307 12.528 -8.294 1.00 1.33 C ATOM 142 CG PHE A 10 0.575 11.754 -9.553 1.00 3.34 C ATOM 143 CD1 PHE A 10 0.901 12.410 -10.729 1.00 2.13 C ATOM 144 CD2 PHE A 10 0.501 10.371 -9.560 1.00 20.31 C ATOM 145 CE1 PHE A 10 1.149 11.701 -11.889 1.00 20.21 C ATOM 146 CE2 PHE A 10 0.748 9.656 -10.717 1.00 2.12 C ATOM 147 CZ PHE A 10 1.071 10.322 -11.883 1.00 23.00 C ATOM 0 H PHE A 10 0.893 12.129 -5.934 1.00 62.11 H new ATOM 0 HA PHE A 10 2.445 12.727 -8.177 1.00 33.10 H new ATOM 0 HB2 PHE A 10 -0.184 11.874 -7.573 1.00 1.33 H new ATOM 0 HB3 PHE A 10 -0.389 13.337 -8.516 1.00 1.33 H new ATOM 0 HD1 PHE A 10 0.962 13.488 -10.739 1.00 2.13 H new ATOM 0 HD2 PHE A 10 0.247 9.845 -8.651 1.00 20.31 H new ATOM 0 HE1 PHE A 10 1.403 12.224 -12.799 1.00 20.21 H new ATOM 0 HE2 PHE A 10 0.688 8.578 -10.709 1.00 2.12 H new ATOM 0 HZ PHE A 10 1.262 9.765 -12.789 1.00 23.00 H new ATOM 157 N PRO A 11 0.625 15.285 -7.083 1.00 12.33 N ATOM 158 CA PRO A 11 0.487 16.745 -7.105 1.00 63.41 C ATOM 159 C PRO A 11 1.646 17.447 -6.405 1.00 73.21 C ATOM 160 O PRO A 11 1.979 18.587 -6.728 1.00 62.10 O ATOM 161 CB PRO A 11 -0.821 16.989 -6.350 1.00 14.23 C ATOM 162 CG PRO A 11 -0.972 15.805 -5.459 1.00 25.23 C ATOM 163 CD PRO A 11 -0.370 14.646 -6.205 1.00 51.20 C ATOM 0 HA PRO A 11 0.488 17.140 -8.121 1.00 63.41 H new ATOM 0 HB2 PRO A 11 -0.779 17.914 -5.775 1.00 14.23 H new ATOM 0 HB3 PRO A 11 -1.663 17.078 -7.036 1.00 14.23 H new ATOM 0 HG2 PRO A 11 -0.463 15.964 -4.509 1.00 25.23 H new ATOM 0 HG3 PRO A 11 -2.022 15.620 -5.231 1.00 25.23 H new ATOM 0 HD2 PRO A 11 0.094 13.929 -5.527 1.00 51.20 H new ATOM 0 HD3 PRO A 11 -1.122 14.103 -6.778 1.00 51.20 H new ATOM 171 N SER A 12 2.256 16.759 -5.445 1.00 71.34 N ATOM 172 CA SER A 12 3.376 17.318 -4.697 1.00 55.33 C ATOM 173 C SER A 12 4.681 17.155 -5.470 1.00 51.10 C ATOM 174 O SER A 12 5.665 17.844 -5.201 1.00 12.21 O ATOM 175 CB SER A 12 3.491 16.642 -3.330 1.00 2.53 C ATOM 176 OG SER A 12 2.874 17.423 -2.321 1.00 54.22 O ATOM 0 H SER A 12 1.993 15.813 -5.167 1.00 71.34 H new ATOM 0 HA SER A 12 3.190 18.382 -4.553 1.00 55.33 H new ATOM 0 HB2 SER A 12 3.025 15.657 -3.368 1.00 2.53 H new ATOM 0 HB3 SER A 12 4.542 16.489 -3.084 1.00 2.53 H new ATOM 0 HG SER A 12 2.960 16.968 -1.457 1.00 54.22 H new ATOM 182 N SER A 13 4.681 16.238 -6.432 1.00 22.42 N ATOM 183 CA SER A 13 5.866 15.980 -7.242 1.00 31.20 C ATOM 184 C SER A 13 6.350 17.259 -7.918 1.00 64.32 C ATOM 185 O SER A 13 7.519 17.635 -7.827 1.00 41.11 O ATOM 186 CB SER A 13 5.566 14.914 -8.297 1.00 72.33 C ATOM 187 OG SER A 13 6.520 13.867 -8.251 1.00 30.04 O ATOM 0 H SER A 13 3.874 15.661 -6.670 1.00 22.42 H new ATOM 0 HA SER A 13 6.655 15.617 -6.583 1.00 31.20 H new ATOM 0 HB2 SER A 13 4.568 14.508 -8.134 1.00 72.33 H new ATOM 0 HB3 SER A 13 5.568 15.368 -9.288 1.00 72.33 H new ATOM 0 HG SER A 13 6.305 13.198 -8.934 1.00 30.04 H new ATOM 193 N PRO A 14 5.431 17.944 -8.614 1.00 10.01 N ATOM 194 CA PRO A 14 5.740 19.191 -9.319 1.00 53.52 C ATOM 195 C PRO A 14 6.017 20.345 -8.362 1.00 5.32 C ATOM 196 O PRO A 14 6.640 21.339 -8.736 1.00 70.41 O ATOM 197 CB PRO A 14 4.470 19.464 -10.131 1.00 25.45 C ATOM 198 CG PRO A 14 3.386 18.771 -9.380 1.00 54.33 C ATOM 199 CD PRO A 14 4.019 17.554 -8.765 1.00 41.12 C ATOM 0 HA PRO A 14 6.641 19.103 -9.926 1.00 53.52 H new ATOM 0 HB2 PRO A 14 4.274 20.533 -10.213 1.00 25.45 H new ATOM 0 HB3 PRO A 14 4.558 19.077 -11.146 1.00 25.45 H new ATOM 0 HG2 PRO A 14 2.966 19.422 -8.613 1.00 54.33 H new ATOM 0 HG3 PRO A 14 2.568 18.492 -10.044 1.00 54.33 H new ATOM 0 HD2 PRO A 14 3.565 17.307 -7.805 1.00 41.12 H new ATOM 0 HD3 PRO A 14 3.910 16.678 -9.404 1.00 41.12 H new ATOM 207 N ALA A 15 5.552 20.207 -7.125 1.00 22.34 N ATOM 208 CA ALA A 15 5.753 21.237 -6.113 1.00 61.30 C ATOM 209 C ALA A 15 7.136 21.122 -5.480 1.00 14.11 C ATOM 210 O ALA A 15 7.814 22.127 -5.261 1.00 75.53 O ATOM 211 CB ALA A 15 4.673 21.146 -5.046 1.00 15.13 C ATOM 0 H ALA A 15 5.033 19.391 -6.799 1.00 22.34 H new ATOM 0 HA ALA A 15 5.685 22.209 -6.601 1.00 61.30 H new ATOM 0 HB1 ALA A 15 4.835 21.921 -4.297 1.00 15.13 H new ATOM 0 HB2 ALA A 15 3.695 21.285 -5.506 1.00 15.13 H new ATOM 0 HB3 ALA A 15 4.714 20.166 -4.570 1.00 15.13 H new ATOM 217 N ILE A 16 7.547 19.893 -5.187 1.00 41.11 N ATOM 218 CA ILE A 16 8.849 19.648 -4.579 1.00 42.53 C ATOM 219 C ILE A 16 9.972 19.825 -5.596 1.00 2.34 C ATOM 220 O ILE A 16 11.056 20.307 -5.263 1.00 13.44 O ATOM 221 CB ILE A 16 8.933 18.233 -3.979 1.00 63.53 C ATOM 222 CG1 ILE A 16 8.779 17.179 -5.078 1.00 52.33 C ATOM 223 CG2 ILE A 16 7.870 18.047 -2.907 1.00 54.55 C ATOM 224 CD1 ILE A 16 8.786 15.759 -4.559 1.00 65.41 C ATOM 0 H ILE A 16 6.997 19.052 -5.361 1.00 41.11 H new ATOM 0 HA ILE A 16 8.967 20.380 -3.780 1.00 42.53 H new ATOM 0 HB ILE A 16 9.912 18.109 -3.517 1.00 63.53 H new ATOM 0 HG12 ILE A 16 7.846 17.357 -5.613 1.00 52.33 H new ATOM 0 HG13 ILE A 16 9.587 17.297 -5.799 1.00 52.33 H new ATOM 0 HG21 ILE A 16 7.943 17.041 -2.493 1.00 54.55 H new ATOM 0 HG22 ILE A 16 8.022 18.778 -2.113 1.00 54.55 H new ATOM 0 HG23 ILE A 16 6.882 18.188 -3.346 1.00 54.55 H new ATOM 0 HD11 ILE A 16 8.673 15.066 -5.393 1.00 65.41 H new ATOM 0 HD12 ILE A 16 9.729 15.562 -4.049 1.00 65.41 H new ATOM 0 HD13 ILE A 16 7.961 15.623 -3.860 1.00 65.41 H new ATOM 236 N LEU A 17 9.706 19.434 -6.837 1.00 22.11 N ATOM 237 CA LEU A 17 10.694 19.551 -7.904 1.00 72.22 C ATOM 238 C LEU A 17 10.846 21.002 -8.348 1.00 64.15 C ATOM 239 O LEU A 17 11.932 21.432 -8.737 1.00 15.22 O ATOM 240 CB LEU A 17 10.291 18.680 -9.096 1.00 3.22 C ATOM 241 CG LEU A 17 10.982 17.320 -9.197 1.00 34.54 C ATOM 242 CD1 LEU A 17 12.491 17.491 -9.275 1.00 34.02 C ATOM 243 CD2 LEU A 17 10.603 16.441 -8.013 1.00 65.21 C ATOM 0 H LEU A 17 8.815 19.033 -7.130 1.00 22.11 H new ATOM 0 HA LEU A 17 11.653 19.206 -7.518 1.00 72.22 H new ATOM 0 HB2 LEU A 17 9.214 18.516 -9.053 1.00 3.22 H new ATOM 0 HB3 LEU A 17 10.492 19.236 -10.011 1.00 3.22 H new ATOM 0 HG LEU A 17 10.646 16.830 -10.111 1.00 34.54 H new ATOM 0 HD11 LEU A 17 12.965 16.512 -9.346 1.00 34.02 H new ATOM 0 HD12 LEU A 17 12.745 18.082 -10.155 1.00 34.02 H new ATOM 0 HD13 LEU A 17 12.846 18.002 -8.380 1.00 34.02 H new ATOM 0 HD21 LEU A 17 11.104 15.477 -8.101 1.00 65.21 H new ATOM 0 HD22 LEU A 17 10.910 16.926 -7.087 1.00 65.21 H new ATOM 0 HD23 LEU A 17 9.524 16.290 -8.003 1.00 65.21 H new ATOM 255 N GLY A 18 9.751 21.753 -8.286 1.00 72.04 N ATOM 256 CA GLY A 18 9.785 23.148 -8.683 1.00 54.43 C ATOM 257 C GLY A 18 10.309 24.051 -7.584 1.00 52.33 C ATOM 258 O GLY A 18 10.888 25.103 -7.857 1.00 72.03 O ATOM 0 H GLY A 18 8.841 21.420 -7.968 1.00 72.04 H new ATOM 0 HA2 GLY A 18 10.413 23.256 -9.568 1.00 54.43 H new ATOM 0 HA3 GLY A 18 8.781 23.467 -8.964 1.00 54.43 H new ATOM 262 N LYS A 19 10.105 23.642 -6.337 1.00 33.12 N ATOM 263 CA LYS A 19 10.560 24.421 -5.191 1.00 62.43 C ATOM 264 C LYS A 19 12.047 24.196 -4.938 1.00 4.25 C ATOM 265 O LYS A 19 12.744 25.085 -4.450 1.00 45.52 O ATOM 266 CB LYS A 19 9.757 24.048 -3.943 1.00 70.42 C ATOM 267 CG LYS A 19 8.406 24.736 -3.861 1.00 52.41 C ATOM 268 CD LYS A 19 7.443 23.972 -2.968 1.00 23.40 C ATOM 269 CE LYS A 19 7.040 24.792 -1.752 1.00 23.51 C ATOM 270 NZ LYS A 19 5.638 24.512 -1.335 1.00 4.25 N ATOM 0 H LYS A 19 9.627 22.774 -6.093 1.00 33.12 H new ATOM 0 HA LYS A 19 10.402 25.476 -5.414 1.00 62.43 H new ATOM 0 HB2 LYS A 19 9.607 22.968 -3.927 1.00 70.42 H new ATOM 0 HB3 LYS A 19 10.339 24.302 -3.057 1.00 70.42 H new ATOM 0 HG2 LYS A 19 8.535 25.748 -3.476 1.00 52.41 H new ATOM 0 HG3 LYS A 19 7.982 24.827 -4.861 1.00 52.41 H new ATOM 0 HD2 LYS A 19 6.553 23.702 -3.537 1.00 23.40 H new ATOM 0 HD3 LYS A 19 7.908 23.041 -2.643 1.00 23.40 H new ATOM 0 HE2 LYS A 19 7.716 24.572 -0.925 1.00 23.51 H new ATOM 0 HE3 LYS A 19 7.147 25.853 -1.978 1.00 23.51 H new ATOM 0 HZ1 LYS A 19 5.401 25.090 -0.503 1.00 4.25 H new ATOM 0 HZ2 LYS A 19 4.991 24.746 -2.115 1.00 4.25 H new ATOM 0 HZ3 LYS A 19 5.542 23.505 -1.095 1.00 4.25 H new ATOM 284 N ALA A 20 12.527 23.003 -5.273 1.00 32.24 N ATOM 285 CA ALA A 20 13.932 22.664 -5.084 1.00 72.51 C ATOM 286 C ALA A 20 14.821 23.462 -6.031 1.00 2.21 C ATOM 287 O ALA A 20 15.942 23.832 -5.681 1.00 72.54 O ATOM 288 CB ALA A 20 14.146 21.171 -5.288 1.00 44.13 C ATOM 0 H ALA A 20 11.963 22.255 -5.677 1.00 32.24 H new ATOM 0 HA ALA A 20 14.209 22.924 -4.062 1.00 72.51 H new ATOM 0 HB1 ALA A 20 15.200 20.931 -5.144 1.00 44.13 H new ATOM 0 HB2 ALA A 20 13.546 20.616 -4.567 1.00 44.13 H new ATOM 0 HB3 ALA A 20 13.846 20.895 -6.299 1.00 44.13 H new ATOM 294 N ALA A 21 14.314 23.725 -7.231 1.00 64.21 N ATOM 295 CA ALA A 21 15.063 24.481 -8.228 1.00 33.24 C ATOM 296 C ALA A 21 15.160 25.953 -7.841 1.00 21.42 C ATOM 297 O ALA A 21 16.204 26.583 -8.013 1.00 11.34 O ATOM 298 CB ALA A 21 14.415 24.335 -9.597 1.00 23.53 C ATOM 0 H ALA A 21 13.388 23.426 -7.536 1.00 64.21 H new ATOM 0 HA ALA A 21 16.074 24.076 -8.272 1.00 33.24 H new ATOM 0 HB1 ALA A 21 14.984 24.904 -10.332 1.00 23.53 H new ATOM 0 HB2 ALA A 21 14.403 23.283 -9.883 1.00 23.53 H new ATOM 0 HB3 ALA A 21 13.393 24.713 -9.558 1.00 23.53 H new ATOM 304 N THR A 22 14.065 26.496 -7.318 1.00 2.20 N ATOM 305 CA THR A 22 14.027 27.894 -6.909 1.00 13.43 C ATOM 306 C THR A 22 14.663 28.083 -5.536 1.00 52.23 C ATOM 307 O THR A 22 15.102 29.180 -5.191 1.00 4.10 O ATOM 308 CB THR A 22 12.583 28.429 -6.871 1.00 14.04 C ATOM 309 OG1 THR A 22 12.585 29.824 -6.549 1.00 1.34 O ATOM 310 CG2 THR A 22 11.751 27.669 -5.849 1.00 31.05 C ATOM 0 H THR A 22 13.193 25.989 -7.168 1.00 2.20 H new ATOM 0 HA THR A 22 14.596 28.456 -7.650 1.00 13.43 H new ATOM 0 HB THR A 22 12.140 28.285 -7.856 1.00 14.04 H new ATOM 0 HG1 THR A 22 11.663 30.156 -6.528 1.00 1.34 H new ATOM 0 HG21 THR A 22 10.735 28.064 -5.840 1.00 31.05 H new ATOM 0 HG22 THR A 22 11.727 26.612 -6.113 1.00 31.05 H new ATOM 0 HG23 THR A 22 12.194 27.785 -4.860 1.00 31.05 H new ATOM 318 N ASP A 23 14.709 27.008 -4.758 1.00 21.31 N ATOM 319 CA ASP A 23 15.294 27.055 -3.423 1.00 34.23 C ATOM 320 C ASP A 23 16.817 27.083 -3.497 1.00 61.42 C ATOM 321 O ASP A 23 17.475 27.774 -2.719 1.00 34.30 O ATOM 322 CB ASP A 23 14.833 25.852 -2.598 1.00 72.23 C ATOM 323 CG ASP A 23 13.519 26.107 -1.887 1.00 33.15 C ATOM 324 OD1 ASP A 23 13.272 27.267 -1.494 1.00 34.31 O ATOM 325 OD2 ASP A 23 12.737 25.147 -1.723 1.00 1.22 O ATOM 0 H ASP A 23 14.348 26.093 -5.028 1.00 21.31 H new ATOM 0 HA ASP A 23 14.955 27.970 -2.937 1.00 34.23 H new ATOM 0 HB2 ASP A 23 14.727 24.986 -3.252 1.00 72.23 H new ATOM 0 HB3 ASP A 23 15.599 25.605 -1.863 1.00 72.23 H new ATOM 330 N VAL A 24 17.372 26.325 -4.438 1.00 45.41 N ATOM 331 CA VAL A 24 18.818 26.263 -4.614 1.00 44.14 C ATOM 332 C VAL A 24 19.368 27.592 -5.121 1.00 61.33 C ATOM 333 O VAL A 24 20.427 28.044 -4.687 1.00 4.01 O ATOM 334 CB VAL A 24 19.216 25.147 -5.598 1.00 63.41 C ATOM 335 CG1 VAL A 24 20.717 25.161 -5.843 1.00 64.42 C ATOM 336 CG2 VAL A 24 18.766 23.791 -5.075 1.00 73.03 C ATOM 0 H VAL A 24 16.842 25.746 -5.090 1.00 45.41 H new ATOM 0 HA VAL A 24 19.247 26.045 -3.636 1.00 44.14 H new ATOM 0 HB VAL A 24 18.715 25.329 -6.549 1.00 63.41 H new ATOM 0 HG11 VAL A 24 20.979 24.366 -6.541 1.00 64.42 H new ATOM 0 HG12 VAL A 24 21.008 26.123 -6.264 1.00 64.42 H new ATOM 0 HG13 VAL A 24 21.241 25.004 -4.900 1.00 64.42 H new ATOM 0 HG21 VAL A 24 19.055 23.014 -5.783 1.00 73.03 H new ATOM 0 HG22 VAL A 24 19.237 23.598 -4.111 1.00 73.03 H new ATOM 0 HG23 VAL A 24 17.683 23.788 -4.956 1.00 73.03 H new ATOM 346 N VAL A 25 18.640 28.214 -6.044 1.00 23.44 N ATOM 347 CA VAL A 25 19.054 29.492 -6.609 1.00 53.25 C ATOM 348 C VAL A 25 18.948 30.610 -5.578 1.00 32.31 C ATOM 349 O VAL A 25 19.754 31.540 -5.570 1.00 73.42 O ATOM 350 CB VAL A 25 18.204 29.862 -7.840 1.00 5.20 C ATOM 351 CG1 VAL A 25 16.730 29.925 -7.472 1.00 71.00 C ATOM 352 CG2 VAL A 25 18.672 31.184 -8.431 1.00 74.33 C ATOM 0 H VAL A 25 17.761 27.853 -6.416 1.00 23.44 H new ATOM 0 HA VAL A 25 20.095 29.381 -6.914 1.00 53.25 H new ATOM 0 HB VAL A 25 18.332 29.086 -8.595 1.00 5.20 H new ATOM 0 HG11 VAL A 25 16.146 30.188 -8.354 1.00 71.00 H new ATOM 0 HG12 VAL A 25 16.406 28.953 -7.098 1.00 71.00 H new ATOM 0 HG13 VAL A 25 16.580 30.679 -6.699 1.00 71.00 H new ATOM 0 HG21 VAL A 25 18.061 31.431 -9.300 1.00 74.33 H new ATOM 0 HG22 VAL A 25 18.575 31.971 -7.684 1.00 74.33 H new ATOM 0 HG23 VAL A 25 19.716 31.098 -8.734 1.00 74.33 H new ATOM 362 N ALA A 26 17.948 30.511 -4.708 1.00 2.34 N ATOM 363 CA ALA A 26 17.738 31.512 -3.669 1.00 50.53 C ATOM 364 C ALA A 26 18.677 31.285 -2.489 1.00 53.03 C ATOM 365 O ALA A 26 19.053 32.227 -1.793 1.00 43.20 O ATOM 366 CB ALA A 26 16.289 31.495 -3.205 1.00 22.12 C ATOM 0 H ALA A 26 17.271 29.748 -4.702 1.00 2.34 H new ATOM 0 HA ALA A 26 17.961 32.491 -4.092 1.00 50.53 H new ATOM 0 HB1 ALA A 26 16.147 32.247 -2.429 1.00 22.12 H new ATOM 0 HB2 ALA A 26 15.634 31.715 -4.048 1.00 22.12 H new ATOM 0 HB3 ALA A 26 16.047 30.511 -2.805 1.00 22.12 H new ATOM 372 N ALA A 27 19.050 30.029 -2.270 1.00 22.41 N ATOM 373 CA ALA A 27 19.946 29.678 -1.175 1.00 11.03 C ATOM 374 C ALA A 27 21.288 30.389 -1.314 1.00 15.54 C ATOM 375 O ALA A 27 22.032 30.525 -0.343 1.00 11.33 O ATOM 376 CB ALA A 27 20.149 28.171 -1.120 1.00 54.14 C ATOM 0 H ALA A 27 18.746 29.237 -2.836 1.00 22.41 H new ATOM 0 HA ALA A 27 19.485 30.006 -0.243 1.00 11.03 H new ATOM 0 HB1 ALA A 27 20.820 27.924 -0.298 1.00 54.14 H new ATOM 0 HB2 ALA A 27 19.188 27.680 -0.964 1.00 54.14 H new ATOM 0 HB3 ALA A 27 20.584 27.828 -2.059 1.00 54.14 H new