USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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+ -110:sc= 0.102 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 74:sc= 0.905 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.616 -8.123 -2.855 1.00 0.00 N ATOM 2 CA GLY A 1 -15.011 -8.785 -1.713 1.00 0.00 C ATOM 3 C GLY A 1 -14.735 -7.790 -0.584 1.00 0.00 C ATOM 4 O GLY A 1 -14.819 -6.580 -0.785 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.609 -8.421 -2.943 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.574 -7.092 -2.721 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.099 -8.381 -3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.672 -9.574 -1.354 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.080 -9.263 -2.017 1.00 0.00 H new ATOM 8 N LEU A 2 -14.413 -8.338 0.579 1.00 0.00 N ATOM 9 CA LEU A 2 -14.133 -7.515 1.742 1.00 0.00 C ATOM 10 C LEU A 2 -12.832 -6.743 1.514 1.00 0.00 C ATOM 11 O LEU A 2 -12.675 -5.625 2.005 1.00 0.00 O ATOM 12 CB LEU A 2 -14.130 -8.366 3.013 1.00 0.00 C ATOM 13 CG LEU A 2 -13.834 -7.623 4.318 1.00 0.00 C ATOM 14 CD1 LEU A 2 -14.937 -6.609 4.633 1.00 0.00 C ATOM 15 CD2 LEU A 2 -13.611 -8.604 5.470 1.00 0.00 C ATOM 0 H LEU A 2 -14.340 -9.343 0.740 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.921 -6.776 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.103 -8.848 3.106 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.391 -9.159 2.894 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.908 -7.063 4.190 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.703 -6.095 5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.004 -5.882 3.824 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.890 -7.128 4.735 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.403 -8.049 6.385 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.506 -9.211 5.609 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.766 -9.252 5.238 1.00 0.00 H new ATOM 27 N PHE A 3 -11.932 -7.369 0.771 1.00 0.00 N ATOM 28 CA PHE A 3 -10.661 -6.744 0.447 1.00 0.00 C ATOM 29 C PHE A 3 -10.875 -5.384 -0.223 1.00 0.00 C ATOM 30 O PHE A 3 -10.135 -4.437 0.038 1.00 0.00 O ATOM 31 CB PHE A 3 -9.941 -7.674 -0.531 1.00 0.00 C ATOM 32 CG PHE A 3 -8.591 -7.142 -1.014 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.552 -7.031 -0.143 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.428 -6.781 -2.316 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.298 -6.537 -0.593 1.00 0.00 C ATOM 36 CE2 PHE A 3 -7.175 -6.288 -2.764 1.00 0.00 C ATOM 37 CZ PHE A 3 -6.136 -6.176 -1.893 1.00 0.00 C ATOM 0 H PHE A 3 -12.058 -8.304 0.383 1.00 0.00 H new ATOM 0 HA PHE A 3 -10.082 -6.584 1.356 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.789 -8.641 -0.052 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.583 -7.844 -1.395 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.680 -7.318 0.890 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.252 -6.870 -3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.473 -6.448 0.099 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.046 -6.001 -3.797 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.183 -5.800 -2.235 1.00 0.00 H new ATOM 47 N GLY A 4 -11.889 -5.332 -1.073 1.00 0.00 N ATOM 48 CA GLY A 4 -12.194 -4.113 -1.801 1.00 0.00 C ATOM 49 C GLY A 4 -12.553 -2.977 -0.839 1.00 0.00 C ATOM 50 O GLY A 4 -12.175 -1.828 -1.061 1.00 0.00 O ATOM 0 H GLY A 4 -12.511 -6.115 -1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.336 -3.823 -2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.024 -4.291 -2.485 1.00 0.00 H new ATOM 54 N LYS A 5 -13.279 -3.339 0.208 1.00 0.00 N ATOM 55 CA LYS A 5 -13.721 -2.359 1.186 1.00 0.00 C ATOM 56 C LYS A 5 -12.527 -1.918 2.036 1.00 0.00 C ATOM 57 O LYS A 5 -12.265 -0.725 2.171 1.00 0.00 O ATOM 58 CB LYS A 5 -14.888 -2.911 2.007 1.00 0.00 C ATOM 59 CG LYS A 5 -16.131 -3.101 1.135 1.00 0.00 C ATOM 60 CD LYS A 5 -17.250 -3.790 1.917 1.00 0.00 C ATOM 61 CE LYS A 5 -18.526 -3.888 1.079 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.598 -4.565 1.842 1.00 0.00 N ATOM 0 H LYS A 5 -13.572 -4.297 0.401 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.104 -1.469 0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.604 -3.864 2.454 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.115 -2.229 2.827 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.478 -2.133 0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -15.876 -3.696 0.258 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.929 -4.788 2.215 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.454 -3.235 2.832 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.854 -2.890 0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.323 -4.438 0.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.457 -4.623 1.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.289 -5.524 2.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.803 -4.025 2.707 1.00 0.00 H new ATOM 76 N LEU A 6 -11.835 -2.906 2.584 1.00 0.00 N ATOM 77 CA LEU A 6 -10.621 -2.641 3.338 1.00 0.00 C ATOM 78 C LEU A 6 -9.753 -1.646 2.565 1.00 0.00 C ATOM 79 O LEU A 6 -9.266 -0.669 3.133 1.00 0.00 O ATOM 80 CB LEU A 6 -9.904 -3.948 3.677 1.00 0.00 C ATOM 81 CG LEU A 6 -10.581 -4.831 4.728 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.036 -6.261 4.676 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.451 -4.219 6.124 1.00 0.00 C ATOM 0 H LEU A 6 -12.092 -3.891 2.521 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.861 -2.179 4.296 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.794 -4.528 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.899 -3.709 4.025 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.645 -4.883 4.497 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.533 -6.868 5.433 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.223 -6.686 3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.963 -6.249 4.868 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.940 -4.866 6.852 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.396 -4.117 6.380 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.924 -3.237 6.136 1.00 0.00 H new ATOM 95 N ILE A 7 -9.584 -1.929 1.281 1.00 0.00 N ATOM 96 CA ILE A 7 -8.678 -1.148 0.457 1.00 0.00 C ATOM 97 C ILE A 7 -9.232 0.270 0.300 1.00 0.00 C ATOM 98 O ILE A 7 -8.503 1.246 0.468 1.00 0.00 O ATOM 99 CB ILE A 7 -8.420 -1.857 -0.875 1.00 0.00 C ATOM 100 CG1 ILE A 7 -7.477 -3.047 -0.688 1.00 0.00 C ATOM 101 CG2 ILE A 7 -7.903 -0.876 -1.928 1.00 0.00 C ATOM 102 CD1 ILE A 7 -6.018 -2.588 -0.638 1.00 0.00 C ATOM 0 H ILE A 7 -10.059 -2.688 0.792 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.705 -1.059 0.940 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.368 -2.251 -1.241 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.728 -3.573 0.233 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.612 -3.754 -1.506 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.728 -1.406 -2.864 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.642 -0.091 -2.088 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.970 -0.431 -1.583 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.369 -3.453 -0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.763 -2.084 -1.570 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.881 -1.900 0.196 1.00 0.00 H new ATOM 114 N LYS A 8 -10.515 0.338 -0.020 1.00 0.00 N ATOM 115 CA LYS A 8 -11.206 1.615 -0.077 1.00 0.00 C ATOM 116 C LYS A 8 -10.844 2.440 1.160 1.00 0.00 C ATOM 117 O LYS A 8 -10.509 3.618 1.047 1.00 0.00 O ATOM 118 CB LYS A 8 -12.711 1.403 -0.255 1.00 0.00 C ATOM 119 CG LYS A 8 -13.423 2.729 -0.526 1.00 0.00 C ATOM 120 CD LYS A 8 -14.736 2.502 -1.279 1.00 0.00 C ATOM 121 CE LYS A 8 -15.509 3.813 -1.439 1.00 0.00 C ATOM 122 NZ LYS A 8 -16.760 3.588 -2.198 1.00 0.00 N ATOM 0 H LYS A 8 -11.095 -0.471 -0.243 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.883 2.185 -0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.890 0.715 -1.081 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.125 0.940 0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.624 3.238 0.417 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.774 3.382 -1.109 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.528 2.076 -2.261 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.348 1.778 -0.741 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.741 4.227 -0.458 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.890 4.546 -1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -17.272 4.488 -2.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -16.531 3.214 -3.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -17.356 2.904 -1.689 1.00 0.00 H new ATOM 136 N LYS A 9 -10.924 1.790 2.311 1.00 0.00 N ATOM 137 CA LYS A 9 -10.799 2.491 3.577 1.00 0.00 C ATOM 138 C LYS A 9 -9.383 3.055 3.706 1.00 0.00 C ATOM 139 O LYS A 9 -9.196 4.167 4.198 1.00 0.00 O ATOM 140 CB LYS A 9 -11.204 1.579 4.737 1.00 0.00 C ATOM 141 CG LYS A 9 -12.708 1.299 4.715 1.00 0.00 C ATOM 142 CD LYS A 9 -13.485 2.421 5.408 1.00 0.00 C ATOM 143 CE LYS A 9 -14.979 2.100 5.465 1.00 0.00 C ATOM 144 NZ LYS A 9 -15.267 1.163 6.573 1.00 0.00 N ATOM 0 H LYS A 9 -11.074 0.784 2.393 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.485 3.338 3.612 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.655 0.640 4.675 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.931 2.046 5.684 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.048 1.199 3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.912 0.350 5.211 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.101 2.563 6.418 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.331 3.358 4.874 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.549 3.019 5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.299 1.663 4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.286 0.956 6.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.738 0.280 6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.980 1.594 7.475 1.00 0.00 H new ATOM 158 N PHE A 10 -8.421 2.263 3.254 1.00 0.00 N ATOM 159 CA PHE A 10 -7.027 2.667 3.317 1.00 0.00 C ATOM 160 C PHE A 10 -6.716 3.734 2.267 1.00 0.00 C ATOM 161 O PHE A 10 -5.863 4.594 2.482 1.00 0.00 O ATOM 162 CB PHE A 10 -6.186 1.422 3.026 1.00 0.00 C ATOM 163 CG PHE A 10 -6.505 0.230 3.933 1.00 0.00 C ATOM 164 CD1 PHE A 10 -6.997 0.440 5.183 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.295 -1.037 3.488 1.00 0.00 C ATOM 166 CE1 PHE A 10 -7.292 -0.666 6.024 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.590 -2.142 4.328 1.00 0.00 C ATOM 168 CZ PHE A 10 -7.082 -1.934 5.579 1.00 0.00 C ATOM 0 H PHE A 10 -8.580 1.343 2.843 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.807 3.087 4.298 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.339 1.127 1.988 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.131 1.675 3.133 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.163 1.447 5.536 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.904 -1.203 2.495 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.683 -0.500 7.017 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.424 -3.149 3.974 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.306 -2.775 6.218 1.00 0.00 H new ATOM 178 N GLY A 11 -7.426 3.645 1.151 1.00 0.00 N ATOM 179 CA GLY A 11 -7.129 4.489 0.006 1.00 0.00 C ATOM 180 C GLY A 11 -5.915 3.964 -0.762 1.00 0.00 C ATOM 181 O GLY A 11 -5.091 4.745 -1.236 1.00 0.00 O ATOM 0 H GLY A 11 -8.206 3.001 1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.994 4.527 -0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.939 5.509 0.341 1.00 0.00 H new ATOM 185 N ARG A 12 -5.842 2.645 -0.860 1.00 0.00 N ATOM 186 CA ARG A 12 -4.752 2.007 -1.579 1.00 0.00 C ATOM 187 C ARG A 12 -3.409 2.395 -0.959 1.00 0.00 C ATOM 188 O ARG A 12 -2.395 2.458 -1.654 1.00 0.00 O ATOM 189 CB ARG A 12 -4.758 2.406 -3.056 1.00 0.00 C ATOM 190 CG ARG A 12 -6.118 2.120 -3.696 1.00 0.00 C ATOM 191 CD ARG A 12 -6.080 2.377 -5.204 1.00 0.00 C ATOM 192 NE ARG A 12 -5.911 3.823 -5.467 1.00 0.00 N ATOM 193 CZ ARG A 12 -5.629 4.340 -6.670 1.00 0.00 C ATOM 194 NH1 ARG A 12 -5.605 3.547 -7.751 1.00 0.00 N ATOM 195 NH2 ARG A 12 -5.371 5.649 -6.795 1.00 0.00 N ATOM 0 H ARG A 12 -6.520 2.000 -0.454 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.893 0.929 -1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.523 3.466 -3.151 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.980 1.858 -3.587 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.402 1.085 -3.507 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.880 2.749 -3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.260 1.819 -5.656 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.001 2.020 -5.665 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.016 4.467 -4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.801 2.551 -7.657 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.390 3.940 -8.667 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.389 6.253 -5.973 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.156 6.041 -7.712 1.00 0.00 H new ATOM 209 N LYS A 13 -3.444 2.646 0.342 1.00 0.00 N ATOM 210 CA LYS A 13 -2.223 2.893 1.089 1.00 0.00 C ATOM 211 C LYS A 13 -1.484 1.570 1.305 1.00 0.00 C ATOM 212 O LYS A 13 -0.257 1.546 1.386 1.00 0.00 O ATOM 213 CB LYS A 13 -2.531 3.643 2.387 1.00 0.00 C ATOM 214 CG LYS A 13 -2.859 5.111 2.107 1.00 0.00 C ATOM 215 CD LYS A 13 -1.583 5.947 1.997 1.00 0.00 C ATOM 216 CE LYS A 13 -1.912 7.424 1.775 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.670 8.221 1.665 1.00 0.00 N ATOM 0 H LYS A 13 -4.299 2.683 0.897 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.556 3.542 0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.371 3.169 2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.676 3.580 3.060 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.430 5.190 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.488 5.505 2.905 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.991 5.835 2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.973 5.579 1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.506 7.538 0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.518 7.796 2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.912 9.221 1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.118 8.126 2.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.106 7.876 0.862 1.00 0.00 H new ATOM 231 N ALA A 14 -2.263 0.502 1.390 1.00 0.00 N ATOM 232 CA ALA A 14 -1.695 -0.829 1.521 1.00 0.00 C ATOM 233 C ALA A 14 -0.898 -1.165 0.259 1.00 0.00 C ATOM 234 O ALA A 14 0.197 -1.719 0.342 1.00 0.00 O ATOM 235 CB ALA A 14 -2.814 -1.837 1.789 1.00 0.00 C ATOM 0 H ALA A 14 -3.282 0.531 1.371 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.008 -0.872 2.366 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.388 -2.836 1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.331 -1.570 2.711 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.521 -1.824 0.960 1.00 0.00 H new ATOM 241 N ILE A 15 -1.478 -0.815 -0.879 1.00 0.00 N ATOM 242 CA ILE A 15 -0.839 -1.082 -2.157 1.00 0.00 C ATOM 243 C ILE A 15 0.403 -0.199 -2.295 1.00 0.00 C ATOM 244 O ILE A 15 1.454 -0.665 -2.733 1.00 0.00 O ATOM 245 CB ILE A 15 -1.841 -0.915 -3.301 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.910 -2.009 -3.258 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.126 -0.866 -4.653 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.190 -1.553 -3.961 1.00 0.00 C ATOM 0 H ILE A 15 -2.383 -0.349 -0.943 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.502 -2.118 -2.206 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.351 0.039 -3.171 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.530 -2.912 -3.736 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.131 -2.265 -2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.861 -0.747 -5.449 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.434 -0.024 -4.669 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.573 -1.793 -4.806 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.933 -2.349 -3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.580 -0.664 -3.466 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.970 -1.321 -5.003 1.00 0.00 H new ATOM 260 N SER A 16 0.242 1.059 -1.912 1.00 0.00 N ATOM 261 CA SER A 16 1.326 2.021 -2.027 1.00 0.00 C ATOM 262 C SER A 16 2.521 1.565 -1.188 1.00 0.00 C ATOM 263 O SER A 16 3.667 1.676 -1.622 1.00 0.00 O ATOM 264 CB SER A 16 0.872 3.415 -1.592 1.00 0.00 C ATOM 265 OG SER A 16 -0.120 3.951 -2.464 1.00 0.00 O ATOM 0 H SER A 16 -0.622 1.435 -1.522 1.00 0.00 H new ATOM 0 HA SER A 16 1.626 2.076 -3.074 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.475 3.367 -0.578 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.732 4.084 -1.566 1.00 0.00 H new ATOM 0 HG SER A 16 -0.976 3.502 -2.301 1.00 0.00 H new ATOM 271 N TYR A 17 2.213 1.063 -0.002 1.00 0.00 N ATOM 272 CA TYR A 17 3.250 0.621 0.916 1.00 0.00 C ATOM 273 C TYR A 17 3.890 -0.683 0.433 1.00 0.00 C ATOM 274 O TYR A 17 5.084 -0.903 0.633 1.00 0.00 O ATOM 275 CB TYR A 17 2.551 0.367 2.253 1.00 0.00 C ATOM 276 CG TYR A 17 3.494 -0.071 3.375 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.148 0.876 4.135 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.689 -1.414 3.626 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.036 0.464 5.192 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.577 -1.826 4.684 1.00 0.00 C ATOM 281 CZ TYR A 17 5.206 -0.867 5.413 1.00 0.00 C ATOM 282 OH TYR A 17 6.044 -1.256 6.411 1.00 0.00 O ATOM 0 H TYR A 17 1.260 0.952 0.345 1.00 0.00 H new ATOM 0 HA TYR A 17 4.039 1.370 0.993 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.035 1.277 2.560 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.789 -0.400 2.113 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.994 1.927 3.938 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.177 -2.155 3.030 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.554 1.195 5.795 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.739 -2.873 4.893 1.00 0.00 H new ATOM 0 HH TYR A 17 6.068 -2.235 6.455 1.00 0.00 H new ATOM 292 N ALA A 18 3.069 -1.511 -0.193 1.00 0.00 N ATOM 293 CA ALA A 18 3.544 -2.777 -0.725 1.00 0.00 C ATOM 294 C ALA A 18 4.546 -2.507 -1.850 1.00 0.00 C ATOM 295 O ALA A 18 5.594 -3.148 -1.921 1.00 0.00 O ATOM 296 CB ALA A 18 2.353 -3.615 -1.193 1.00 0.00 C ATOM 0 H ALA A 18 2.077 -1.330 -0.344 1.00 0.00 H new ATOM 0 HA ALA A 18 4.060 -3.349 0.047 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.710 -4.564 -1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.687 -3.803 -0.351 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.812 -3.076 -1.970 1.00 0.00 H new ATOM 302 N VAL A 19 4.187 -1.559 -2.704 1.00 0.00 N ATOM 303 CA VAL A 19 5.024 -1.224 -3.844 1.00 0.00 C ATOM 304 C VAL A 19 6.294 -0.527 -3.351 1.00 0.00 C ATOM 305 O VAL A 19 7.389 -0.812 -3.834 1.00 0.00 O ATOM 306 CB VAL A 19 4.230 -0.380 -4.844 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.156 0.241 -5.893 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.130 -1.210 -5.508 1.00 0.00 C ATOM 0 H VAL A 19 3.329 -1.013 -2.629 1.00 0.00 H new ATOM 0 HA VAL A 19 5.332 -2.127 -4.371 1.00 0.00 H new ATOM 0 HB VAL A 19 3.753 0.432 -4.295 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.567 0.836 -6.592 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.888 0.880 -5.399 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.673 -0.550 -6.436 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.580 -0.587 -6.214 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.578 -2.051 -6.038 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.446 -1.584 -4.746 1.00 0.00 H new ATOM 318 N LYS A 20 6.106 0.371 -2.396 1.00 0.00 N ATOM 319 CA LYS A 20 7.224 1.108 -1.830 1.00 0.00 C ATOM 320 C LYS A 20 8.216 0.123 -1.209 1.00 0.00 C ATOM 321 O LYS A 20 9.424 0.242 -1.411 1.00 0.00 O ATOM 322 CB LYS A 20 6.724 2.174 -0.855 1.00 0.00 C ATOM 323 CG LYS A 20 7.894 2.915 -0.204 1.00 0.00 C ATOM 324 CD LYS A 20 8.670 3.733 -1.240 1.00 0.00 C ATOM 325 CE LYS A 20 9.597 4.742 -0.560 1.00 0.00 C ATOM 326 NZ LYS A 20 10.366 5.501 -1.570 1.00 0.00 N ATOM 0 H LYS A 20 5.196 0.606 -1.999 1.00 0.00 H new ATOM 0 HA LYS A 20 7.758 1.649 -2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.088 2.884 -1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.110 1.708 -0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.521 3.574 0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.562 2.199 0.274 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.255 3.065 -1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.971 4.258 -1.892 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.011 5.429 0.051 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.281 4.222 0.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.990 6.182 -1.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.940 4.843 -2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.710 6.013 -2.194 1.00 0.00 H new ATOM 340 N LYS A 21 7.670 -0.828 -0.465 1.00 0.00 N ATOM 341 CA LYS A 21 8.493 -1.828 0.195 1.00 0.00 C ATOM 342 C LYS A 21 9.231 -2.652 -0.862 1.00 0.00 C ATOM 343 O LYS A 21 10.415 -2.947 -0.708 1.00 0.00 O ATOM 344 CB LYS A 21 7.647 -2.671 1.152 1.00 0.00 C ATOM 345 CG LYS A 21 8.515 -3.684 1.902 1.00 0.00 C ATOM 346 CD LYS A 21 7.693 -4.441 2.947 1.00 0.00 C ATOM 347 CE LYS A 21 8.550 -5.484 3.667 1.00 0.00 C ATOM 348 NZ LYS A 21 7.744 -6.214 4.671 1.00 0.00 N ATOM 0 H LYS A 21 6.668 -0.927 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 21 9.252 -1.350 0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.142 -2.021 1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.871 -3.194 0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.950 -4.390 1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.343 -3.169 2.389 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.284 -3.738 3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.847 -4.930 2.465 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.963 -6.186 2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.394 -4.996 4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.341 -6.918 5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.371 -5.542 5.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.953 -6.696 4.198 1.00 0.00 H new ATOM 362 N ALA A 22 8.501 -3.000 -1.912 1.00 0.00 N ATOM 363 CA ALA A 22 9.008 -3.940 -2.897 1.00 0.00 C ATOM 364 C ALA A 22 9.816 -3.181 -3.951 1.00 0.00 C ATOM 365 O ALA A 22 10.265 -3.767 -4.935 1.00 0.00 O ATOM 366 CB ALA A 22 7.840 -4.718 -3.508 1.00 0.00 C ATOM 0 H ALA A 22 7.563 -2.648 -2.102 1.00 0.00 H new ATOM 0 HA ALA A 22 9.674 -4.665 -2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.220 -5.423 -4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.315 -5.262 -2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.152 -4.023 -3.990 1.00 0.00 H new ATOM 372 N ARG A 23 9.979 -1.889 -3.708 1.00 0.00 N ATOM 373 CA ARG A 23 10.932 -1.099 -4.469 1.00 0.00 C ATOM 374 C ARG A 23 11.800 -0.261 -3.528 1.00 0.00 C ATOM 375 O ARG A 23 12.321 0.781 -3.921 1.00 0.00 O ATOM 376 CB ARG A 23 10.215 -0.170 -5.453 1.00 0.00 C ATOM 377 CG ARG A 23 9.418 -0.973 -6.483 1.00 0.00 C ATOM 378 CD ARG A 23 8.815 -0.053 -7.547 1.00 0.00 C ATOM 379 NE ARG A 23 8.045 -0.851 -8.528 1.00 0.00 N ATOM 380 CZ ARG A 23 7.458 -0.338 -9.618 1.00 0.00 C ATOM 381 NH1 ARG A 23 7.528 0.977 -9.860 1.00 0.00 N ATOM 382 NH2 ARG A 23 6.801 -1.141 -10.466 1.00 0.00 N ATOM 0 H ARG A 23 9.467 -1.369 -2.995 1.00 0.00 H new ATOM 0 HA ARG A 23 11.562 -1.790 -5.030 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.545 0.496 -4.908 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.945 0.459 -5.963 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.068 -1.708 -6.958 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.623 -1.526 -5.983 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.165 0.685 -7.076 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.607 0.497 -8.055 1.00 0.00 H new ATOM 0 HE ARG A 23 7.956 -1.854 -8.364 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.028 1.588 -9.215 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.081 1.367 -10.690 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.748 -2.143 -10.282 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.354 -0.750 -11.296 1.00 0.00 H new ATOM 396 N GLY A 24 11.927 -0.748 -2.303 1.00 0.00 N ATOM 397 CA GLY A 24 12.644 -0.011 -1.275 1.00 0.00 C ATOM 398 C GLY A 24 12.366 -0.594 0.112 1.00 0.00 C ATOM 399 O GLY A 24 11.567 -0.048 0.870 1.00 0.00 O ATOM 0 H GLY A 24 11.546 -1.644 -1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.714 -0.043 -1.479 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.346 1.037 -1.299 1.00 0.00 H new ATOM 403 N LYS A 25 13.043 -1.695 0.402 1.00 0.00 N ATOM 404 CA LYS A 25 12.830 -2.396 1.657 1.00 0.00 C ATOM 405 C LYS A 25 13.349 -1.535 2.810 1.00 0.00 C ATOM 406 O LYS A 25 12.683 -1.400 3.836 1.00 0.00 O ATOM 407 CB LYS A 25 13.453 -3.792 1.603 1.00 0.00 C ATOM 408 CG LYS A 25 12.372 -4.876 1.602 1.00 0.00 C ATOM 409 CD LYS A 25 12.971 -6.247 1.281 1.00 0.00 C ATOM 410 CE LYS A 25 11.902 -7.341 1.350 1.00 0.00 C ATOM 411 NZ LYS A 25 12.487 -8.658 1.015 1.00 0.00 N ATOM 0 H LYS A 25 13.740 -2.119 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 25 11.765 -2.554 1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.067 -3.885 0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.113 -3.933 2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.883 -4.908 2.576 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.605 -4.629 0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.416 -6.230 0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.773 -6.472 1.985 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.469 -7.372 2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.091 -7.110 0.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.749 -9.389 1.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.879 -8.629 0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.245 -8.883 1.691 1.00 0.00 H new ATOM 425 N HIS A 26 14.531 -0.976 2.604 1.00 0.00 N ATOM 426 CA HIS A 26 15.095 -0.041 3.563 1.00 0.00 C ATOM 427 C HIS A 26 15.803 1.093 2.820 1.00 0.00 C ATOM 428 O HIS A 26 16.642 0.836 1.989 1.00 0.00 O ATOM 429 CB HIS A 26 16.011 -0.765 4.552 1.00 0.00 C ATOM 430 CG HIS A 26 15.295 -1.748 5.447 1.00 0.00 C ATOM 431 ND1 HIS A 26 14.560 -1.359 6.553 1.00 0.00 N ATOM 432 CD2 HIS A 26 15.209 -3.108 5.387 1.00 0.00 C ATOM 433 CE1 HIS A 26 14.059 -2.443 7.125 1.00 0.00 C ATOM 434 NE2 HIS A 26 14.463 -3.526 6.401 1.00 0.00 N ATOM 435 OXT HIS A 26 15.418 2.278 3.167 1.00 0.00 O ATOM 0 H HIS A 26 15.115 -1.152 1.786 1.00 0.00 H new ATOM 0 HA HIS A 26 14.296 0.404 4.156 1.00 0.00 H new ATOM 0 HB2 HIS A 26 16.784 -1.294 3.995 1.00 0.00 H new ATOM 0 HB3 HIS A 26 16.515 -0.025 5.173 1.00 0.00 H new ATOM 0 HD2 HIS A 26 15.670 -3.738 4.640 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.439 -2.466 8.009 1.00 0.00 H new ATOM 0 HE2 HIS A 26 14.230 -4.498 6.606 1.00 0.00 H new TER 444 HIS A 26