USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -134:sc=-0.00628 (180deg=-0.655) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.276 X(o=-0.28,f=-0.064) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.867 -2.088 -1.000 1.00 0.00 N ATOM 8 CA GLU A 1 -14.150 -0.643 -1.212 1.00 0.00 C ATOM 9 C GLU A 1 -12.916 0.280 -0.911 1.00 0.00 C ATOM 10 O GLU A 1 -11.756 -0.122 -1.056 1.00 0.00 O ATOM 11 CB GLU A 1 -15.442 -0.334 -0.377 1.00 0.00 C ATOM 12 CG GLU A 1 -16.791 -0.902 -0.872 1.00 0.00 C ATOM 13 CD GLU A 1 -17.048 -2.385 -0.582 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.968 -3.266 -1.438 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.374 -2.609 0.731 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.232 -2.635 -1.806 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.840 -2.233 -0.920 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.331 -2.408 -0.126 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.335 -0.417 -2.262 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.279 -0.702 0.636 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.543 0.749 -0.310 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.594 -0.320 -0.420 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.853 -0.748 -1.949 1.00 0.00 H new ATOM 23 N SER A 2 -13.183 1.538 -0.505 1.00 0.00 N ATOM 24 CA SER A 2 -12.157 2.553 -0.130 1.00 0.00 C ATOM 25 C SER A 2 -11.117 2.070 0.900 1.00 0.00 C ATOM 26 O SER A 2 -9.923 2.313 0.729 1.00 0.00 O ATOM 27 CB SER A 2 -12.871 3.821 0.351 1.00 0.00 C ATOM 28 OG SER A 2 -11.997 4.945 0.355 1.00 0.00 O ATOM 0 H SER A 2 -14.136 1.892 -0.424 1.00 0.00 H new ATOM 0 HA SER A 2 -11.570 2.757 -1.025 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.725 4.026 -0.295 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.262 3.660 1.356 1.00 0.00 H new ATOM 0 HG SER A 2 -12.484 5.737 0.665 1.00 0.00 H new ATOM 34 N ALA A 3 -11.602 1.402 1.962 1.00 0.00 N ATOM 35 CA ALA A 3 -10.718 0.816 3.010 1.00 0.00 C ATOM 36 C ALA A 3 -9.989 -0.539 2.703 1.00 0.00 C ATOM 37 O ALA A 3 -9.447 -1.231 3.569 1.00 0.00 O ATOM 38 CB ALA A 3 -11.510 0.748 4.313 1.00 0.00 C ATOM 0 H ALA A 3 -12.597 1.250 2.125 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.866 1.494 3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.884 0.322 5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.821 1.752 4.602 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.391 0.122 4.171 1.00 0.00 H new ATOM 44 N LYS A 4 -10.011 -0.849 1.416 1.00 0.00 N ATOM 45 CA LYS A 4 -9.385 -1.995 0.725 1.00 0.00 C ATOM 46 C LYS A 4 -8.894 -1.616 -0.736 1.00 0.00 C ATOM 47 O LYS A 4 -8.720 -2.458 -1.620 1.00 0.00 O ATOM 48 CB LYS A 4 -10.322 -3.223 0.794 1.00 0.00 C ATOM 49 CG LYS A 4 -9.696 -4.615 0.540 1.00 0.00 C ATOM 50 CD LYS A 4 -8.549 -5.049 1.482 1.00 0.00 C ATOM 51 CE LYS A 4 -8.948 -5.188 2.964 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.819 -5.659 3.785 1.00 0.00 N ATOM 0 H LYS A 4 -10.512 -0.256 0.755 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.469 -2.275 1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.785 -3.238 1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.122 -3.077 0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.489 -5.360 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.321 -4.637 -0.483 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.155 -6.004 1.135 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.740 -4.323 1.405 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.296 -4.226 3.340 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.781 -5.886 3.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.122 -5.742 4.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.503 -6.588 3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.034 -4.980 3.718 1.00 0.00 H new ATOM 65 N HIS A 5 -8.684 -0.307 -0.931 1.00 0.00 N ATOM 66 CA HIS A 5 -8.171 0.383 -2.134 1.00 0.00 C ATOM 67 C HIS A 5 -7.046 1.321 -1.607 1.00 0.00 C ATOM 68 O HIS A 5 -5.958 1.323 -2.184 1.00 0.00 O ATOM 69 CB HIS A 5 -9.231 1.127 -2.983 1.00 0.00 C ATOM 70 CG HIS A 5 -10.136 0.251 -3.846 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.424 0.628 -4.217 1.00 0.00 N ATOM 72 CD2 HIS A 5 -9.756 -0.932 -4.510 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.712 -0.402 -5.078 1.00 0.00 C ATOM 74 NE2 HIS A 5 -10.784 -1.379 -5.317 1.00 0.00 N ATOM 0 H HIS A 5 -8.885 0.361 -0.187 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.804 -0.350 -2.852 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.859 1.712 -2.312 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.715 1.833 -3.634 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.798 -1.419 -4.403 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.674 -0.441 -5.568 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.836 -2.201 -5.918 1.00 0.00 H new ATOM 82 N MET A 6 -7.299 2.142 -0.553 1.00 0.00 N ATOM 83 CA MET A 6 -6.301 3.022 0.087 1.00 0.00 C ATOM 84 C MET A 6 -5.385 2.070 0.890 1.00 0.00 C ATOM 85 O MET A 6 -4.183 2.135 0.678 1.00 0.00 O ATOM 86 CB MET A 6 -6.922 4.164 0.937 1.00 0.00 C ATOM 87 CG MET A 6 -8.082 4.922 0.265 1.00 0.00 C ATOM 88 SD MET A 6 -8.058 6.684 0.692 1.00 0.00 S ATOM 89 CE MET A 6 -8.840 6.673 2.320 1.00 0.00 C ATOM 0 H MET A 6 -8.221 2.207 -0.121 1.00 0.00 H new ATOM 0 HA MET A 6 -5.733 3.582 -0.657 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.280 3.743 1.877 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.137 4.879 1.186 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.015 4.808 -0.817 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.031 4.484 0.573 1.00 0.00 H new ATOM 0 HE1 MET A 6 -8.893 7.691 2.705 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.847 6.264 2.237 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.253 6.057 3.001 1.00 0.00 H new ATOM 99 N PHE A 7 -5.926 1.186 1.759 1.00 0.00 N ATOM 100 CA PHE A 7 -5.145 0.181 2.519 1.00 0.00 C ATOM 101 C PHE A 7 -4.409 -0.820 1.575 1.00 0.00 C ATOM 102 O PHE A 7 -3.315 -1.267 1.922 1.00 0.00 O ATOM 103 CB PHE A 7 -6.101 -0.554 3.484 1.00 0.00 C ATOM 104 CG PHE A 7 -6.297 0.144 4.832 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.315 1.088 4.992 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.440 -0.135 5.900 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.475 1.747 6.206 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.600 0.525 7.113 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.617 1.466 7.269 1.00 0.00 C ATOM 0 H PHE A 7 -6.926 1.149 1.955 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.366 0.689 3.088 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.072 -0.664 3.001 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.717 -1.559 3.661 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.980 1.307 4.170 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.652 -0.864 5.783 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.263 2.476 6.326 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.935 0.308 7.936 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.740 1.977 8.212 1.00 0.00 H new ATOM 119 N ASP A 8 -5.009 -1.170 0.409 1.00 0.00 N ATOM 120 CA ASP A 8 -4.366 -2.068 -0.601 1.00 0.00 C ATOM 121 C ASP A 8 -3.099 -1.360 -1.181 1.00 0.00 C ATOM 122 O ASP A 8 -2.026 -1.967 -1.231 1.00 0.00 O ATOM 123 CB ASP A 8 -5.387 -2.398 -1.714 1.00 0.00 C ATOM 124 CG ASP A 8 -4.992 -3.555 -2.641 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.247 -4.734 -2.399 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.325 -3.121 -3.759 1.00 0.00 O ATOM 0 H ASP A 8 -5.938 -0.847 0.139 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.055 -3.004 -0.137 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.343 -2.637 -1.248 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.542 -1.505 -2.320 1.00 0.00 H new ATOM 132 N ARG A 9 -3.259 -0.076 -1.598 1.00 0.00 N ATOM 133 CA ARG A 9 -2.157 0.771 -2.118 1.00 0.00 C ATOM 134 C ARG A 9 -1.107 1.008 -1.013 1.00 0.00 C ATOM 135 O ARG A 9 0.043 0.610 -1.192 1.00 0.00 O ATOM 136 CB ARG A 9 -2.664 2.106 -2.707 1.00 0.00 C ATOM 137 CG ARG A 9 -3.379 1.974 -4.071 1.00 0.00 C ATOM 138 CD ARG A 9 -4.026 3.291 -4.539 1.00 0.00 C ATOM 139 NE ARG A 9 -4.700 3.117 -5.848 1.00 0.00 N ATOM 140 CZ ARG A 9 -5.363 4.090 -6.503 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.493 5.336 -6.050 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.917 3.791 -7.664 1.00 0.00 N ATOM 0 H ARG A 9 -4.161 0.401 -1.582 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.688 0.233 -2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.349 2.566 -1.995 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.818 2.784 -2.819 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.661 1.641 -4.821 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.146 1.203 -4.000 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.748 3.629 -3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.264 4.066 -4.619 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.659 2.196 -6.283 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.077 5.600 -5.157 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.009 6.026 -6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.836 2.846 -8.040 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.426 4.505 -8.185 1.00 0.00 H new ATOM 155 N ILE A 10 -1.503 1.589 0.136 1.00 0.00 N ATOM 156 CA ILE A 10 -0.619 1.827 1.324 1.00 0.00 C ATOM 157 C ILE A 10 0.238 0.573 1.710 1.00 0.00 C ATOM 158 O ILE A 10 1.433 0.695 1.992 1.00 0.00 O ATOM 159 CB ILE A 10 -1.557 2.383 2.439 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.988 3.840 2.116 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.060 2.250 3.889 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.226 4.326 2.863 1.00 0.00 C ATOM 0 H ILE A 10 -2.458 1.916 0.280 1.00 0.00 H new ATOM 0 HA ILE A 10 0.163 2.558 1.119 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.422 1.721 2.413 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.158 4.508 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.174 3.919 1.045 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.801 2.673 4.568 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.909 1.197 4.127 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.117 2.786 4.001 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.447 5.353 2.571 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.074 3.688 2.616 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.042 4.286 3.937 1.00 0.00 H new ATOM 174 N GLY A 11 -0.414 -0.607 1.698 1.00 0.00 N ATOM 175 CA GLY A 11 0.226 -1.912 1.965 1.00 0.00 C ATOM 176 C GLY A 11 1.393 -2.321 1.028 1.00 0.00 C ATOM 177 O GLY A 11 2.177 -3.198 1.394 1.00 0.00 O ATOM 0 H GLY A 11 -1.412 -0.682 1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.599 -1.905 2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.541 -2.685 1.910 1.00 0.00 H new ATOM 181 N LYS A 12 1.423 -1.762 -0.196 1.00 0.00 N ATOM 182 CA LYS A 12 2.489 -1.969 -1.204 1.00 0.00 C ATOM 183 C LYS A 12 2.808 -0.642 -1.989 1.00 0.00 C ATOM 184 O LYS A 12 2.937 -0.615 -3.216 1.00 0.00 O ATOM 185 CB LYS A 12 2.214 -3.235 -2.066 1.00 0.00 C ATOM 186 CG LYS A 12 3.448 -3.770 -2.824 1.00 0.00 C ATOM 187 CD LYS A 12 3.191 -5.097 -3.568 1.00 0.00 C ATOM 188 CE LYS A 12 4.398 -5.625 -4.370 1.00 0.00 C ATOM 189 NZ LYS A 12 5.505 -6.103 -3.517 1.00 0.00 N ATOM 0 H LYS A 12 0.688 -1.136 -0.524 1.00 0.00 H new ATOM 0 HA LYS A 12 3.428 -2.198 -0.700 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.830 -4.024 -1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.431 -3.005 -2.788 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.776 -3.019 -3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.265 -3.913 -2.116 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.894 -5.854 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.350 -4.960 -4.248 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.068 -6.440 -5.015 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.767 -4.833 -5.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.283 -6.444 -4.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.845 -5.323 -2.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.168 -6.880 -2.913 1.00 0.00 H new ATOM 202 N ASP A 13 2.969 0.458 -1.224 1.00 0.00 N ATOM 203 CA ASP A 13 3.328 1.815 -1.699 1.00 0.00 C ATOM 204 C ASP A 13 4.364 2.251 -0.678 1.00 0.00 C ATOM 205 O ASP A 13 5.496 2.512 -1.089 1.00 0.00 O ATOM 206 CB ASP A 13 2.144 2.766 -1.877 1.00 0.00 C ATOM 207 CG ASP A 13 2.414 3.993 -2.753 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.196 4.021 -3.963 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.925 5.043 -2.033 1.00 0.00 O ATOM 0 H ASP A 13 2.847 0.425 -0.212 1.00 0.00 H new ATOM 0 HA ASP A 13 3.716 1.823 -2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.313 2.208 -2.309 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.822 3.107 -0.893 1.00 0.00 H new ATOM 215 N VAL A 14 3.976 2.436 0.603 1.00 0.00 N ATOM 216 CA VAL A 14 4.975 2.773 1.659 1.00 0.00 C ATOM 217 C VAL A 14 5.319 1.514 2.540 1.00 0.00 C ATOM 218 O VAL A 14 5.430 1.481 3.767 1.00 0.00 O ATOM 219 CB VAL A 14 4.685 4.082 2.404 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.639 5.248 1.405 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.415 4.013 3.270 1.00 0.00 C ATOM 0 H VAL A 14 3.013 2.363 0.931 1.00 0.00 H new ATOM 0 HA VAL A 14 5.913 3.025 1.164 1.00 0.00 H new ATOM 0 HB VAL A 14 5.501 4.253 3.106 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.433 6.176 1.938 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.599 5.328 0.895 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.853 5.068 0.672 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.264 4.969 3.771 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.555 3.795 2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.525 3.226 4.016 1.00 0.00 H new ATOM 231 N TYR A 15 5.547 0.510 1.712 1.00 0.00 N ATOM 232 CA TYR A 15 5.960 -0.867 1.974 1.00 0.00 C ATOM 233 C TYR A 15 6.890 -1.158 0.761 1.00 0.00 C ATOM 234 O TYR A 15 7.970 -1.707 0.984 1.00 0.00 O ATOM 235 CB TYR A 15 4.817 -1.870 2.210 1.00 0.00 C ATOM 236 CG TYR A 15 5.311 -3.315 2.397 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.873 -3.711 3.615 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.337 -4.197 1.310 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.454 -4.969 3.745 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.922 -5.454 1.441 1.00 0.00 C ATOM 241 CZ TYR A 15 6.479 -5.842 2.658 1.00 0.00 C ATOM 242 OH TYR A 15 7.077 -7.071 2.778 1.00 0.00 O ATOM 0 H TYR A 15 5.433 0.656 0.709 1.00 0.00 H new ATOM 0 HA TYR A 15 6.468 -0.990 2.931 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.253 -1.568 3.093 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.130 -1.834 1.365 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.856 -3.037 4.459 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.902 -3.902 0.367 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.886 -5.269 4.688 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.944 -6.129 0.598 1.00 0.00 H new ATOM 0 HH TYR A 15 7.005 -7.554 1.928 1.00 0.00 H new ATOM 252 N ASP A 16 6.475 -0.881 -0.506 1.00 0.00 N ATOM 253 CA ASP A 16 7.359 -1.073 -1.675 1.00 0.00 C ATOM 254 C ASP A 16 8.431 0.051 -1.721 1.00 0.00 C ATOM 255 O ASP A 16 9.567 -0.262 -2.083 1.00 0.00 O ATOM 256 CB ASP A 16 6.559 -1.309 -2.962 1.00 0.00 C ATOM 257 CG ASP A 16 7.361 -1.888 -4.133 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.891 -1.194 -4.999 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.418 -3.258 -4.096 1.00 0.00 O ATOM 0 H ASP A 16 5.546 -0.529 -0.735 1.00 0.00 H new ATOM 0 HA ASP A 16 7.927 -1.997 -1.572 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.733 -1.985 -2.739 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.120 -0.362 -3.276 1.00 0.00 H new ATOM 265 N LYS A 17 8.113 1.324 -1.372 1.00 0.00 N ATOM 266 CA LYS A 17 9.122 2.408 -1.329 1.00 0.00 C ATOM 267 C LYS A 17 10.144 2.166 -0.153 1.00 0.00 C ATOM 268 O LYS A 17 11.289 2.613 -0.270 1.00 0.00 O ATOM 269 CB LYS A 17 8.397 3.782 -1.274 1.00 0.00 C ATOM 270 CG LYS A 17 9.277 5.046 -1.424 1.00 0.00 C ATOM 271 CD LYS A 17 9.768 5.656 -0.090 1.00 0.00 C ATOM 272 CE LYS A 17 10.647 6.914 -0.240 1.00 0.00 C ATOM 273 NZ LYS A 17 11.990 6.623 -0.779 1.00 0.00 N ATOM 0 H LYS A 17 7.171 1.621 -1.118 1.00 0.00 H new ATOM 0 HA LYS A 17 9.725 2.410 -2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.643 3.799 -2.061 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.868 3.848 -0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.145 4.797 -2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.711 5.803 -1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.900 5.907 0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.332 4.898 0.454 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.145 7.624 -0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.749 7.396 0.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.532 7.507 -0.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.486 5.968 -0.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.900 6.189 -1.720 1.00 0.00 H new ATOM 286 N VAL A 18 9.754 1.455 0.944 1.00 0.00 N ATOM 287 CA VAL A 18 10.638 1.126 2.083 1.00 0.00 C ATOM 288 C VAL A 18 11.567 -0.071 1.765 1.00 0.00 C ATOM 289 O VAL A 18 12.788 0.029 1.921 1.00 0.00 O ATOM 290 CB VAL A 18 9.888 1.023 3.450 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.829 2.120 3.706 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.307 -0.339 3.873 1.00 0.00 C ATOM 0 H VAL A 18 8.806 1.094 1.056 1.00 0.00 H new ATOM 0 HA VAL A 18 11.300 1.981 2.223 1.00 0.00 H new ATOM 0 HB VAL A 18 10.752 1.185 4.095 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.367 1.959 4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.308 3.099 3.689 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.065 2.076 2.930 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.820 -0.241 4.843 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.579 -0.670 3.133 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.111 -1.072 3.943 1.00 0.00 H new ATOM 302 N LYS A 19 10.962 -1.188 1.321 1.00 0.00 N ATOM 303 CA LYS A 19 11.692 -2.416 0.908 1.00 0.00 C ATOM 304 C LYS A 19 12.672 -2.197 -0.311 1.00 0.00 C ATOM 305 O LYS A 19 13.547 -3.034 -0.548 1.00 0.00 O ATOM 306 CB LYS A 19 10.621 -3.512 0.647 1.00 0.00 C ATOM 307 CG LYS A 19 11.144 -4.960 0.530 1.00 0.00 C ATOM 308 CD LYS A 19 9.999 -5.987 0.413 1.00 0.00 C ATOM 309 CE LYS A 19 10.503 -7.438 0.315 1.00 0.00 C ATOM 310 NZ LYS A 19 9.381 -8.390 0.219 1.00 0.00 N ATOM 0 H LYS A 19 9.949 -1.272 1.236 1.00 0.00 H new ATOM 0 HA LYS A 19 12.366 -2.729 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.890 -3.476 1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.093 -3.263 -0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.792 -5.041 -0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.753 -5.196 1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.344 -5.893 1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.399 -5.756 -0.467 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.147 -7.543 -0.558 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.109 -7.674 1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.753 -9.359 0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.780 -8.305 1.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.817 -8.178 -0.629 1.00 0.00 H new