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 85:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 2.931 1.539 -3.127 1.00 34.40 N ATOM 18 CA LYS A 2 3.389 2.833 -3.618 1.00 75.34 C ATOM 19 C LYS A 2 2.258 3.580 -4.319 1.00 62.43 C ATOM 20 O LYS A 2 2.316 4.797 -4.487 1.00 71.01 O ATOM 21 CB LYS A 2 4.565 2.649 -4.579 1.00 44.12 C ATOM 22 CG LYS A 2 4.152 2.185 -5.965 1.00 44.34 C ATOM 23 CD LYS A 2 3.919 3.360 -6.900 1.00 12.41 C ATOM 24 CE LYS A 2 5.182 3.724 -7.665 1.00 2.14 C ATOM 25 NZ LYS A 2 5.179 3.158 -9.042 1.00 24.21 N ATOM 0 HA LYS A 2 3.716 3.424 -2.762 1.00 75.34 H new ATOM 0 HB2 LYS A 2 5.103 3.593 -4.666 1.00 44.12 H new ATOM 0 HB3 LYS A 2 5.260 1.924 -4.155 1.00 44.12 H new ATOM 0 HG2 LYS A 2 4.925 1.538 -6.378 1.00 44.34 H new ATOM 0 HG3 LYS A 2 3.242 1.589 -5.894 1.00 44.34 H new ATOM 0 HD2 LYS A 2 3.124 3.114 -7.604 1.00 12.41 H new ATOM 0 HD3 LYS A 2 3.580 4.222 -6.325 1.00 12.41 H new ATOM 0 HE2 LYS A 2 5.274 4.809 -7.718 1.00 2.14 H new ATOM 0 HE3 LYS A 2 6.053 3.356 -7.123 1.00 2.14 H new ATOM 0 HZ1 LYS A 2 6.056 3.429 -9.530 1.00 24.21 H new ATOM 0 HZ2 LYS A 2 5.117 2.121 -8.991 1.00 24.21 H new ATOM 0 HZ3 LYS A 2 4.362 3.528 -9.568 1.00 24.21 H new ATOM 39 N GLY A 3 1.230 2.841 -4.726 1.00 15.44 N ATOM 40 CA GLY A 3 0.100 3.452 -5.402 1.00 70.42 C ATOM 41 C GLY A 3 -0.686 4.380 -4.497 1.00 63.41 C ATOM 42 O GLY A 3 -1.190 5.411 -4.942 1.00 20.03 O ATOM 0 H GLY A 3 1.160 1.831 -4.600 1.00 15.44 H new ATOM 0 HA2 GLY A 3 0.457 4.010 -6.267 1.00 70.42 H new ATOM 0 HA3 GLY A 3 -0.561 2.670 -5.777 1.00 70.42 H new ATOM 46 N ARG A 4 -0.792 4.013 -3.224 1.00 64.52 N ATOM 47 CA ARG A 4 -1.524 4.818 -2.255 1.00 53.41 C ATOM 48 C ARG A 4 -0.817 6.147 -2.007 1.00 43.55 C ATOM 49 O ARG A 4 -1.459 7.191 -1.886 1.00 35.35 O ATOM 50 CB ARG A 4 -1.677 4.056 -0.937 1.00 43.34 C ATOM 51 CG ARG A 4 -3.027 3.376 -0.780 1.00 2.22 C ATOM 52 CD ARG A 4 -2.988 2.303 0.297 1.00 2.53 C ATOM 53 NE ARG A 4 -3.724 1.105 -0.097 1.00 0.33 N ATOM 54 CZ ARG A 4 -3.652 -0.049 0.556 1.00 34.24 C ATOM 55 NH1 ARG A 4 -2.882 -0.161 1.630 1.00 51.22 N ATOM 56 NH2 ARG A 4 -4.353 -1.095 0.136 1.00 24.13 N ATOM 0 H ARG A 4 -0.380 3.163 -2.840 1.00 64.52 H new ATOM 0 HA ARG A 4 -2.513 5.023 -2.665 1.00 53.41 H new ATOM 0 HB2 ARG A 4 -0.891 3.304 -0.868 1.00 43.34 H new ATOM 0 HB3 ARG A 4 -1.530 4.748 -0.108 1.00 43.34 H new ATOM 0 HG2 ARG A 4 -3.783 4.119 -0.527 1.00 2.22 H new ATOM 0 HG3 ARG A 4 -3.324 2.930 -1.729 1.00 2.22 H new ATOM 0 HD2 ARG A 4 -1.952 2.039 0.508 1.00 2.53 H new ATOM 0 HD3 ARG A 4 -3.410 2.700 1.220 1.00 2.53 H new ATOM 0 HE ARG A 4 -4.326 1.157 -0.919 1.00 0.33 H new ATOM 0 HH11 ARG A 4 -2.343 0.641 1.957 1.00 51.22 H new ATOM 0 HH12 ARG A 4 -2.829 -1.049 2.129 1.00 51.22 H new ATOM 0 HH21 ARG A 4 -4.947 -1.013 -0.689 1.00 24.13 H new ATOM 0 HH22 ARG A 4 -4.297 -1.981 0.638 1.00 24.13 H new ATOM 70 N ILE A 5 0.509 6.101 -1.934 1.00 2.21 N ATOM 71 CA ILE A 5 1.303 7.301 -1.702 1.00 2.25 C ATOM 72 C ILE A 5 1.595 8.029 -3.009 1.00 41.03 C ATOM 73 O ILE A 5 1.921 9.216 -3.012 1.00 2.24 O ATOM 74 CB ILE A 5 2.635 6.968 -1.004 1.00 3.42 C ATOM 75 CG1 ILE A 5 3.330 8.252 -0.544 1.00 34.14 C ATOM 76 CG2 ILE A 5 3.539 6.177 -1.937 1.00 73.53 C ATOM 77 CD1 ILE A 5 2.525 9.047 0.460 1.00 1.44 C ATOM 0 H ILE A 5 1.056 5.246 -2.032 1.00 2.21 H new ATOM 0 HA ILE A 5 0.714 7.948 -1.053 1.00 2.25 H new ATOM 0 HB ILE A 5 2.425 6.356 -0.127 1.00 3.42 H new ATOM 0 HG12 ILE A 5 4.294 7.996 -0.104 1.00 34.14 H new ATOM 0 HG13 ILE A 5 3.532 8.878 -1.413 1.00 34.14 H new ATOM 0 HG21 ILE A 5 4.476 5.949 -1.429 1.00 73.53 H new ATOM 0 HG22 ILE A 5 3.045 5.248 -2.221 1.00 73.53 H new ATOM 0 HG23 ILE A 5 3.744 6.766 -2.831 1.00 73.53 H new ATOM 0 HD11 ILE A 5 3.078 9.943 0.742 1.00 1.44 H new ATOM 0 HD12 ILE A 5 1.571 9.333 0.017 1.00 1.44 H new ATOM 0 HD13 ILE A 5 2.345 8.438 1.346 1.00 1.44 H new ATOM 89 N ASP A 6 1.474 7.310 -4.120 1.00 2.02 N ATOM 90 CA ASP A 6 1.722 7.888 -5.436 1.00 21.24 C ATOM 91 C ASP A 6 0.648 8.911 -5.791 1.00 74.42 C ATOM 92 O ASP A 6 0.931 9.929 -6.421 1.00 54.04 O ATOM 93 CB ASP A 6 1.769 6.789 -6.498 1.00 61.31 C ATOM 94 CG ASP A 6 1.794 7.347 -7.908 1.00 31.45 C ATOM 95 OD1 ASP A 6 2.901 7.613 -8.420 1.00 53.32 O ATOM 96 OD2 ASP A 6 0.706 7.517 -8.498 1.00 3.44 O ATOM 0 H ASP A 6 1.206 6.326 -4.135 1.00 2.02 H new ATOM 0 HA ASP A 6 2.686 8.396 -5.407 1.00 21.24 H new ATOM 0 HB2 ASP A 6 2.653 6.172 -6.339 1.00 61.31 H new ATOM 0 HB3 ASP A 6 0.902 6.139 -6.383 1.00 61.31 H new ATOM 101 N ALA A 7 -0.586 8.631 -5.384 1.00 11.34 N ATOM 102 CA ALA A 7 -1.703 9.527 -5.658 1.00 44.23 C ATOM 103 C ALA A 7 -1.458 10.908 -5.060 1.00 51.52 C ATOM 104 O ALA A 7 -1.479 11.925 -5.755 1.00 35.22 O ATOM 105 CB ALA A 7 -2.997 8.938 -5.118 1.00 73.25 C ATOM 0 H ALA A 7 -0.837 7.791 -4.863 1.00 11.34 H new ATOM 0 HA ALA A 7 -1.791 9.638 -6.739 1.00 44.23 H new ATOM 0 HB1 ALA A 7 -3.822 9.618 -5.330 1.00 73.25 H new ATOM 0 HB2 ALA A 7 -3.187 7.977 -5.596 1.00 73.25 H new ATOM 0 HB3 ALA A 7 -2.911 8.797 -4.041 1.00 73.25 H new ATOM 111 N PRO A 8 -1.221 10.949 -3.741 1.00 3.33 N ATOM 112 CA PRO A 8 -0.968 12.201 -3.020 1.00 62.43 C ATOM 113 C PRO A 8 0.380 12.815 -3.381 1.00 64.01 C ATOM 114 O PRO A 8 0.551 14.033 -3.334 1.00 14.41 O ATOM 115 CB PRO A 8 -0.984 11.773 -1.551 1.00 15.35 C ATOM 116 CG PRO A 8 -0.616 10.330 -1.571 1.00 43.14 C ATOM 117 CD PRO A 8 -1.180 9.777 -2.851 1.00 33.14 C ATOM 0 HA PRO A 8 -1.704 12.968 -3.263 1.00 62.43 H new ATOM 0 HB2 PRO A 8 -0.274 12.354 -0.962 1.00 15.35 H new ATOM 0 HB3 PRO A 8 -1.967 11.924 -1.106 1.00 15.35 H new ATOM 0 HG2 PRO A 8 0.466 10.203 -1.534 1.00 43.14 H new ATOM 0 HG3 PRO A 8 -1.028 9.810 -0.706 1.00 43.14 H new ATOM 0 HD2 PRO A 8 -0.551 8.985 -3.258 1.00 33.14 H new ATOM 0 HD3 PRO A 8 -2.172 9.351 -2.702 1.00 33.14 H new ATOM 125 N ASP A 9 1.335 11.965 -3.742 1.00 22.34 N ATOM 126 CA ASP A 9 2.669 12.425 -4.112 1.00 74.52 C ATOM 127 C ASP A 9 2.689 12.927 -5.553 1.00 24.35 C ATOM 128 O ASP A 9 3.609 13.637 -5.960 1.00 54.30 O ATOM 129 CB ASP A 9 3.687 11.297 -3.937 1.00 61.13 C ATOM 130 CG ASP A 9 5.100 11.737 -4.266 1.00 1.00 C ATOM 131 OD1 ASP A 9 5.760 12.321 -3.381 1.00 61.13 O ATOM 132 OD2 ASP A 9 5.546 11.498 -5.408 1.00 52.41 O ATOM 0 H ASP A 9 1.210 10.954 -3.786 1.00 22.34 H new ATOM 0 HA ASP A 9 2.938 13.251 -3.454 1.00 74.52 H new ATOM 0 HB2 ASP A 9 3.652 10.936 -2.909 1.00 61.13 H new ATOM 0 HB3 ASP A 9 3.411 10.460 -4.578 1.00 61.13 H new ATOM 137 N PHE A 10 1.671 12.552 -6.319 1.00 72.33 N ATOM 138 CA PHE A 10 1.573 12.962 -7.715 1.00 40.21 C ATOM 139 C PHE A 10 1.573 14.483 -7.836 1.00 13.30 C ATOM 140 O PHE A 10 2.381 15.075 -8.552 1.00 23.32 O ATOM 141 CB PHE A 10 0.304 12.389 -8.350 1.00 24.42 C ATOM 142 CG PHE A 10 0.553 11.679 -9.650 1.00 31.42 C ATOM 143 CD1 PHE A 10 1.389 10.575 -9.703 1.00 32.22 C ATOM 144 CD2 PHE A 10 -0.050 12.114 -10.819 1.00 1.52 C ATOM 145 CE1 PHE A 10 1.620 9.920 -10.898 1.00 14.21 C ATOM 146 CE2 PHE A 10 0.177 11.464 -12.017 1.00 31.41 C ATOM 147 CZ PHE A 10 1.012 10.364 -12.056 1.00 50.31 C ATOM 0 H PHE A 10 0.902 11.965 -5.997 1.00 72.33 H new ATOM 0 HA PHE A 10 2.443 12.572 -8.244 1.00 40.21 H new ATOM 0 HB2 PHE A 10 -0.162 11.696 -7.650 1.00 24.42 H new ATOM 0 HB3 PHE A 10 -0.406 13.199 -8.517 1.00 24.42 H new ATOM 0 HD1 PHE A 10 1.865 10.222 -8.800 1.00 32.22 H new ATOM 0 HD2 PHE A 10 -0.706 12.972 -10.794 1.00 1.52 H new ATOM 0 HE1 PHE A 10 2.275 9.062 -10.926 1.00 14.21 H new ATOM 0 HE2 PHE A 10 -0.298 11.815 -12.921 1.00 31.41 H new ATOM 0 HZ PHE A 10 1.189 9.852 -12.990 1.00 50.31 H new ATOM 157 N PRO A 11 0.643 15.133 -7.120 1.00 2.03 N ATOM 158 CA PRO A 11 0.514 16.593 -7.129 1.00 41.24 C ATOM 159 C PRO A 11 1.678 17.283 -6.427 1.00 25.24 C ATOM 160 O PRO A 11 2.022 18.421 -6.746 1.00 23.14 O ATOM 161 CB PRO A 11 -0.791 16.839 -6.368 1.00 71.13 C ATOM 162 CG PRO A 11 -0.946 15.648 -5.487 1.00 24.20 C ATOM 163 CD PRO A 11 -0.353 14.492 -6.245 1.00 1.22 C ATOM 0 HA PRO A 11 0.515 16.995 -8.142 1.00 41.24 H new ATOM 0 HB2 PRO A 11 -0.742 17.759 -5.785 1.00 71.13 H new ATOM 0 HB3 PRO A 11 -1.635 16.939 -7.051 1.00 71.13 H new ATOM 0 HG2 PRO A 11 -0.433 15.796 -4.537 1.00 24.20 H new ATOM 0 HG3 PRO A 11 -1.996 15.467 -5.257 1.00 24.20 H new ATOM 0 HD2 PRO A 11 0.108 13.766 -5.575 1.00 1.22 H new ATOM 0 HD3 PRO A 11 -1.109 13.958 -6.821 1.00 1.22 H new ATOM 171 N SER A 12 2.282 16.586 -5.469 1.00 1.10 N ATOM 172 CA SER A 12 3.406 17.133 -4.719 1.00 4.24 C ATOM 173 C SER A 12 4.709 16.968 -5.495 1.00 4.40 C ATOM 174 O SER A 12 5.702 17.640 -5.214 1.00 14.52 O ATOM 175 CB SER A 12 3.521 16.446 -3.357 1.00 34.14 C ATOM 176 OG SER A 12 2.783 17.145 -2.369 1.00 71.01 O ATOM 0 H SER A 12 2.011 15.642 -5.194 1.00 1.10 H new ATOM 0 HA SER A 12 3.225 18.197 -4.567 1.00 4.24 H new ATOM 0 HB2 SER A 12 3.156 15.422 -3.431 1.00 34.14 H new ATOM 0 HB3 SER A 12 4.569 16.391 -3.061 1.00 34.14 H new ATOM 0 HG SER A 12 2.871 16.685 -1.508 1.00 71.01 H new ATOM 182 N SER A 13 4.698 16.069 -6.474 1.00 20.14 N ATOM 183 CA SER A 13 5.879 15.812 -7.289 1.00 62.21 C ATOM 184 C SER A 13 6.363 17.092 -7.964 1.00 33.12 C ATOM 185 O SER A 13 7.530 17.471 -7.869 1.00 0.54 O ATOM 186 CB SER A 13 5.574 14.749 -8.346 1.00 75.21 C ATOM 187 OG SER A 13 6.494 13.674 -8.270 1.00 0.13 O ATOM 0 H SER A 13 3.884 15.506 -6.722 1.00 20.14 H new ATOM 0 HA SER A 13 6.669 15.446 -6.633 1.00 62.21 H new ATOM 0 HB2 SER A 13 4.560 14.374 -8.207 1.00 75.21 H new ATOM 0 HB3 SER A 13 5.615 15.197 -9.339 1.00 75.21 H new ATOM 0 HG SER A 13 6.276 13.008 -8.955 1.00 0.13 H new ATOM 193 N PRO A 14 5.444 17.774 -8.663 1.00 51.51 N ATOM 194 CA PRO A 14 5.752 19.023 -9.368 1.00 33.44 C ATOM 195 C PRO A 14 6.023 20.177 -8.409 1.00 51.44 C ATOM 196 O PRO A 14 6.694 21.146 -8.764 1.00 53.22 O ATOM 197 CB PRO A 14 4.485 19.291 -10.184 1.00 12.14 C ATOM 198 CG PRO A 14 3.399 18.596 -9.437 1.00 60.11 C ATOM 199 CD PRO A 14 4.034 17.381 -8.819 1.00 74.34 C ATOM 0 HA PRO A 14 6.655 18.939 -9.973 1.00 33.44 H new ATOM 0 HB2 PRO A 14 4.287 20.360 -10.268 1.00 12.14 H new ATOM 0 HB3 PRO A 14 4.578 18.904 -11.199 1.00 12.14 H new ATOM 0 HG2 PRO A 14 2.974 19.246 -8.672 1.00 60.11 H new ATOM 0 HG3 PRO A 14 2.585 18.314 -10.105 1.00 60.11 H new ATOM 0 HD2 PRO A 14 3.578 17.133 -7.861 1.00 74.34 H new ATOM 0 HD3 PRO A 14 3.930 16.504 -9.458 1.00 74.34 H new ATOM 207 N ALA A 15 5.498 20.067 -7.194 1.00 15.34 N ATOM 208 CA ALA A 15 5.685 21.101 -6.184 1.00 4.43 C ATOM 209 C ALA A 15 7.047 20.970 -5.510 1.00 61.20 C ATOM 210 O ALA A 15 7.727 21.967 -5.264 1.00 63.55 O ATOM 211 CB ALA A 15 4.573 21.035 -5.148 1.00 2.55 C ATOM 0 H ALA A 15 4.939 19.272 -6.885 1.00 15.34 H new ATOM 0 HA ALA A 15 5.646 22.070 -6.681 1.00 4.43 H new ATOM 0 HB1 ALA A 15 4.726 21.813 -4.400 1.00 2.55 H new ATOM 0 HB2 ALA A 15 3.611 21.186 -5.637 1.00 2.55 H new ATOM 0 HB3 ALA A 15 4.585 20.059 -4.663 1.00 2.55 H new ATOM 217 N ILE A 16 7.438 19.735 -5.213 1.00 43.22 N ATOM 218 CA ILE A 16 8.719 19.475 -4.568 1.00 62.41 C ATOM 219 C ILE A 16 9.877 19.693 -5.536 1.00 51.52 C ATOM 220 O ILE A 16 10.917 20.239 -5.165 1.00 13.24 O ATOM 221 CB ILE A 16 8.790 18.038 -4.017 1.00 41.12 C ATOM 222 CG1 ILE A 16 7.761 17.845 -2.902 1.00 13.03 C ATOM 223 CG2 ILE A 16 10.192 17.734 -3.510 1.00 71.13 C ATOM 224 CD1 ILE A 16 8.044 18.673 -1.668 1.00 41.31 C ATOM 0 H ILE A 16 6.886 18.900 -5.409 1.00 43.22 H new ATOM 0 HA ILE A 16 8.803 20.179 -3.740 1.00 62.41 H new ATOM 0 HB ILE A 16 8.558 17.343 -4.824 1.00 41.12 H new ATOM 0 HG12 ILE A 16 6.772 18.101 -3.283 1.00 13.03 H new ATOM 0 HG13 ILE A 16 7.732 16.791 -2.624 1.00 13.03 H new ATOM 0 HG21 ILE A 16 10.226 16.715 -3.124 1.00 71.13 H new ATOM 0 HG22 ILE A 16 10.905 17.836 -4.328 1.00 71.13 H new ATOM 0 HG23 ILE A 16 10.451 18.433 -2.714 1.00 71.13 H new ATOM 0 HD11 ILE A 16 7.274 18.485 -0.920 1.00 41.31 H new ATOM 0 HD12 ILE A 16 9.018 18.400 -1.262 1.00 41.31 H new ATOM 0 HD13 ILE A 16 8.044 19.731 -1.932 1.00 41.31 H new ATOM 236 N LEU A 17 9.689 19.266 -6.780 1.00 4.10 N ATOM 237 CA LEU A 17 10.718 19.417 -7.804 1.00 34.11 C ATOM 238 C LEU A 17 10.856 20.876 -8.226 1.00 10.11 C ATOM 239 O LEU A 17 11.943 21.330 -8.581 1.00 30.03 O ATOM 240 CB LEU A 17 10.384 18.552 -9.021 1.00 24.45 C ATOM 241 CG LEU A 17 11.098 17.202 -9.100 1.00 21.32 C ATOM 242 CD1 LEU A 17 12.598 17.399 -9.251 1.00 44.10 C ATOM 243 CD2 LEU A 17 10.790 16.362 -7.868 1.00 42.53 C ATOM 0 H LEU A 17 8.835 18.813 -7.104 1.00 4.10 H new ATOM 0 HA LEU A 17 11.668 19.089 -7.381 1.00 34.11 H new ATOM 0 HB2 LEU A 17 9.309 18.373 -9.031 1.00 24.45 H new ATOM 0 HB3 LEU A 17 10.621 19.119 -9.921 1.00 24.45 H new ATOM 0 HG LEU A 17 10.732 16.671 -9.978 1.00 21.32 H new ATOM 0 HD11 LEU A 17 13.089 16.427 -9.306 1.00 44.10 H new ATOM 0 HD12 LEU A 17 12.801 17.960 -10.163 1.00 44.10 H new ATOM 0 HD13 LEU A 17 12.981 17.951 -8.393 1.00 44.10 H new ATOM 0 HD21 LEU A 17 11.307 15.405 -7.942 1.00 42.53 H new ATOM 0 HD22 LEU A 17 11.127 16.888 -6.975 1.00 42.53 H new ATOM 0 HD23 LEU A 17 9.716 16.190 -7.804 1.00 42.53 H new ATOM 255 N GLY A 18 9.746 21.607 -8.183 1.00 2.32 N ATOM 256 CA GLY A 18 9.766 23.008 -8.561 1.00 54.22 C ATOM 257 C GLY A 18 10.255 23.905 -7.441 1.00 34.40 C ATOM 258 O GLY A 18 10.827 24.966 -7.689 1.00 54.25 O ATOM 0 H GLY A 18 8.834 21.254 -7.893 1.00 2.32 H new ATOM 0 HA2 GLY A 18 10.409 23.137 -9.432 1.00 54.22 H new ATOM 0 HA3 GLY A 18 8.763 23.315 -8.857 1.00 54.22 H new ATOM 262 N LYS A 19 10.028 23.479 -6.203 1.00 22.31 N ATOM 263 CA LYS A 19 10.449 24.250 -5.039 1.00 70.31 C ATOM 264 C LYS A 19 11.934 24.042 -4.757 1.00 15.33 C ATOM 265 O LYS A 19 12.615 24.946 -4.274 1.00 21.23 O ATOM 266 CB LYS A 19 9.625 23.851 -3.813 1.00 1.04 C ATOM 267 CG LYS A 19 8.256 24.507 -3.760 1.00 2.01 C ATOM 268 CD LYS A 19 7.320 23.768 -2.818 1.00 53.45 C ATOM 269 CE LYS A 19 7.782 23.878 -1.373 1.00 72.25 C ATOM 270 NZ LYS A 19 6.923 24.805 -0.585 1.00 44.14 N ATOM 0 H LYS A 19 9.555 22.604 -5.980 1.00 22.31 H new ATOM 0 HA LYS A 19 10.282 25.306 -5.253 1.00 70.31 H new ATOM 0 HB2 LYS A 19 9.500 22.768 -3.806 1.00 1.04 H new ATOM 0 HB3 LYS A 19 10.179 24.113 -2.912 1.00 1.04 H new ATOM 0 HG2 LYS A 19 8.360 25.542 -3.434 1.00 2.01 H new ATOM 0 HG3 LYS A 19 7.824 24.530 -4.760 1.00 2.01 H new ATOM 0 HD2 LYS A 19 6.313 24.175 -2.911 1.00 53.45 H new ATOM 0 HD3 LYS A 19 7.268 22.718 -3.105 1.00 53.45 H new ATOM 0 HE2 LYS A 19 7.769 22.891 -0.912 1.00 72.25 H new ATOM 0 HE3 LYS A 19 8.814 24.229 -1.347 1.00 72.25 H new ATOM 0 HZ1 LYS A 19 7.271 24.853 0.394 1.00 44.14 H new ATOM 0 HZ2 LYS A 19 6.955 25.754 -1.010 1.00 44.14 H new ATOM 0 HZ3 LYS A 19 5.943 24.457 -0.588 1.00 44.14 H new ATOM 284 N ALA A 20 12.428 22.847 -5.063 1.00 1.34 N ATOM 285 CA ALA A 20 13.832 22.523 -4.845 1.00 4.21 C ATOM 286 C ALA A 20 14.734 23.341 -5.763 1.00 55.55 C ATOM 287 O ALA A 20 15.825 23.754 -5.372 1.00 31.52 O ATOM 288 CB ALA A 20 14.070 21.035 -5.058 1.00 11.51 C ATOM 0 H ALA A 20 11.877 22.087 -5.463 1.00 1.34 H new ATOM 0 HA ALA A 20 14.081 22.776 -3.814 1.00 4.21 H new ATOM 0 HB1 ALA A 20 15.123 20.808 -4.892 1.00 11.51 H new ATOM 0 HB2 ALA A 20 13.461 20.465 -4.357 1.00 11.51 H new ATOM 0 HB3 ALA A 20 13.797 20.765 -6.078 1.00 11.51 H new ATOM 294 N ALA A 21 14.270 23.572 -6.987 1.00 53.53 N ATOM 295 CA ALA A 21 15.033 24.343 -7.961 1.00 25.30 C ATOM 296 C ALA A 21 15.086 25.817 -7.575 1.00 41.13 C ATOM 297 O ALA A 21 16.114 26.476 -7.736 1.00 22.24 O ATOM 298 CB ALA A 21 14.434 24.180 -9.350 1.00 64.40 C ATOM 0 H ALA A 21 13.369 23.236 -7.328 1.00 53.53 H new ATOM 0 HA ALA A 21 16.054 23.960 -7.971 1.00 25.30 H new ATOM 0 HB1 ALA A 21 15.014 24.761 -10.067 1.00 64.40 H new ATOM 0 HB2 ALA A 21 14.455 23.128 -9.634 1.00 64.40 H new ATOM 0 HB3 ALA A 21 13.403 24.534 -9.345 1.00 64.40 H new ATOM 304 N THR A 22 13.971 26.331 -7.066 1.00 54.12 N ATOM 305 CA THR A 22 13.889 27.728 -6.659 1.00 42.24 C ATOM 306 C THR A 22 14.512 27.938 -5.284 1.00 65.32 C ATOM 307 O THR A 22 14.944 29.041 -4.949 1.00 53.21 O ATOM 308 CB THR A 22 12.430 28.220 -6.629 1.00 51.55 C ATOM 309 OG1 THR A 22 11.811 27.995 -7.901 1.00 12.51 O ATOM 310 CG2 THR A 22 12.365 29.700 -6.283 1.00 11.31 C ATOM 0 H THR A 22 13.111 25.800 -6.926 1.00 54.12 H new ATOM 0 HA THR A 22 14.444 28.305 -7.398 1.00 42.24 H new ATOM 0 HB THR A 22 11.897 27.660 -5.861 1.00 51.55 H new ATOM 0 HG1 THR A 22 11.470 27.077 -7.941 1.00 12.51 H new ATOM 0 HG21 THR A 22 11.325 30.025 -6.268 1.00 11.31 H new ATOM 0 HG22 THR A 22 12.811 29.864 -5.302 1.00 11.31 H new ATOM 0 HG23 THR A 22 12.913 30.273 -7.031 1.00 11.31 H new ATOM 318 N ASP A 23 14.558 26.872 -4.492 1.00 15.52 N ATOM 319 CA ASP A 23 15.130 26.939 -3.152 1.00 44.54 C ATOM 320 C ASP A 23 16.654 26.986 -3.215 1.00 31.53 C ATOM 321 O ASP A 23 17.296 27.697 -2.442 1.00 41.44 O ATOM 322 CB ASP A 23 14.678 25.739 -2.320 1.00 74.33 C ATOM 323 CG ASP A 23 13.303 25.940 -1.713 1.00 3.41 C ATOM 324 OD1 ASP A 23 12.947 27.102 -1.422 1.00 24.21 O ATOM 325 OD2 ASP A 23 12.583 24.937 -1.529 1.00 42.03 O ATOM 0 H ASP A 23 14.206 25.951 -4.755 1.00 15.52 H new ATOM 0 HA ASP A 23 14.775 27.853 -2.677 1.00 44.54 H new ATOM 0 HB2 ASP A 23 14.668 24.848 -2.948 1.00 74.33 H new ATOM 0 HB3 ASP A 23 15.401 25.560 -1.524 1.00 74.33 H new ATOM 330 N VAL A 24 17.227 26.220 -4.139 1.00 12.54 N ATOM 331 CA VAL A 24 18.675 26.174 -4.302 1.00 31.21 C ATOM 332 C VAL A 24 19.205 27.479 -4.884 1.00 54.25 C ATOM 333 O VAL A 24 20.299 27.926 -4.541 1.00 64.24 O ATOM 334 CB VAL A 24 19.100 25.008 -5.214 1.00 75.41 C ATOM 335 CG1 VAL A 24 20.608 25.005 -5.411 1.00 12.13 C ATOM 336 CG2 VAL A 24 18.626 23.682 -4.638 1.00 64.40 C ATOM 0 H VAL A 24 16.710 25.623 -4.785 1.00 12.54 H new ATOM 0 HA VAL A 24 19.100 26.024 -3.310 1.00 31.21 H new ATOM 0 HB VAL A 24 18.632 25.143 -6.189 1.00 75.41 H new ATOM 0 HG11 VAL A 24 20.889 24.174 -6.058 1.00 12.13 H new ATOM 0 HG12 VAL A 24 20.917 25.944 -5.871 1.00 12.13 H new ATOM 0 HG13 VAL A 24 21.101 24.895 -4.445 1.00 12.13 H new ATOM 0 HG21 VAL A 24 18.935 22.869 -5.295 1.00 64.40 H new ATOM 0 HG22 VAL A 24 19.064 23.537 -3.650 1.00 64.40 H new ATOM 0 HG23 VAL A 24 17.539 23.689 -4.555 1.00 64.40 H new ATOM 346 N VAL A 25 18.420 28.088 -5.768 1.00 40.00 N ATOM 347 CA VAL A 25 18.809 29.344 -6.398 1.00 11.10 C ATOM 348 C VAL A 25 18.786 30.492 -5.395 1.00 52.11 C ATOM 349 O VAL A 25 19.627 31.389 -5.443 1.00 63.31 O ATOM 350 CB VAL A 25 17.883 29.690 -7.579 1.00 54.00 C ATOM 351 CG1 VAL A 25 18.283 31.019 -8.201 1.00 4.24 C ATOM 352 CG2 VAL A 25 17.906 28.578 -8.617 1.00 14.20 C ATOM 0 H VAL A 25 17.511 27.732 -6.064 1.00 40.00 H new ATOM 0 HA VAL A 25 19.825 29.210 -6.770 1.00 11.10 H new ATOM 0 HB VAL A 25 16.864 29.785 -7.203 1.00 54.00 H new ATOM 0 HG11 VAL A 25 17.617 31.246 -9.034 1.00 4.24 H new ATOM 0 HG12 VAL A 25 18.210 31.808 -7.452 1.00 4.24 H new ATOM 0 HG13 VAL A 25 19.309 30.957 -8.564 1.00 4.24 H new ATOM 0 HG21 VAL A 25 17.246 28.839 -9.444 1.00 14.20 H new ATOM 0 HG22 VAL A 25 18.922 28.449 -8.990 1.00 14.20 H new ATOM 0 HG23 VAL A 25 17.566 27.648 -8.161 1.00 14.20 H new ATOM 362 N ALA A 26 17.816 30.457 -4.487 1.00 5.45 N ATOM 363 CA ALA A 26 17.685 31.494 -3.470 1.00 30.41 C ATOM 364 C ALA A 26 18.659 31.261 -2.320 1.00 44.41 C ATOM 365 O ALA A 26 19.152 32.210 -1.710 1.00 52.13 O ATOM 366 CB ALA A 26 16.256 31.545 -2.951 1.00 13.33 C ATOM 0 H ALA A 26 17.110 29.723 -4.435 1.00 5.45 H new ATOM 0 HA ALA A 26 17.928 32.452 -3.929 1.00 30.41 H new ATOM 0 HB1 ALA A 26 16.172 32.323 -2.192 1.00 13.33 H new ATOM 0 HB2 ALA A 26 15.577 31.766 -3.775 1.00 13.33 H new ATOM 0 HB3 ALA A 26 15.993 30.582 -2.513 1.00 13.33 H new ATOM 372 N ALA A 27 18.933 29.994 -2.029 1.00 34.20 N ATOM 373 CA ALA A 27 19.849 29.638 -0.953 1.00 62.41 C ATOM 374 C ALA A 27 21.239 30.214 -1.202 1.00 72.24 C ATOM 375 O ALA A 27 22.041 30.346 -0.278 1.00 50.21 O ATOM 376 CB ALA A 27 19.922 28.125 -0.801 1.00 2.50 C ATOM 0 H ALA A 27 18.533 29.197 -2.524 1.00 34.20 H new ATOM 0 HA ALA A 27 19.467 30.068 -0.027 1.00 62.41 H new ATOM 0 HB1 ALA A 27 20.610 27.873 0.006 1.00 2.50 H new ATOM 0 HB2 ALA A 27 18.931 27.734 -0.569 1.00 2.50 H new ATOM 0 HB3 ALA A 27 20.277 27.683 -1.732 1.00 2.50 H new