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+ -111:sc= 0.0951 (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 80:sc= 0.895 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.318 -7.595 -2.860 1.00 0.00 N ATOM 2 CA GLY A 1 -15.572 -8.353 -1.870 1.00 0.00 C ATOM 3 C GLY A 1 -15.157 -7.464 -0.697 1.00 0.00 C ATOM 4 O GLY A 1 -15.213 -6.240 -0.791 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.310 -7.908 -2.862 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.275 -6.582 -2.627 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.904 -7.751 -3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.181 -9.181 -1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.686 -8.788 -2.332 1.00 0.00 H new ATOM 8 N LEU A 2 -14.749 -8.116 0.383 1.00 0.00 N ATOM 9 CA LEU A 2 -14.337 -7.400 1.578 1.00 0.00 C ATOM 10 C LEU A 2 -13.035 -6.649 1.295 1.00 0.00 C ATOM 11 O LEU A 2 -12.791 -5.586 1.863 1.00 0.00 O ATOM 12 CB LEU A 2 -14.250 -8.354 2.771 1.00 0.00 C ATOM 13 CG LEU A 2 -13.831 -7.728 4.102 1.00 0.00 C ATOM 14 CD1 LEU A 2 -14.888 -6.740 4.600 1.00 0.00 C ATOM 15 CD2 LEU A 2 -13.518 -8.807 5.141 1.00 0.00 C ATOM 0 H LEU A 2 -14.695 -9.132 0.455 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.083 -6.653 1.850 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.223 -8.826 2.905 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.542 -9.146 2.526 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.913 -7.162 3.940 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.565 -6.309 5.548 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.018 -5.945 3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.835 -7.261 4.742 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.223 -8.335 6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.404 -9.420 5.307 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.704 -9.435 4.779 1.00 0.00 H new ATOM 27 N PHE A 3 -12.233 -7.233 0.416 1.00 0.00 N ATOM 28 CA PHE A 3 -10.974 -6.618 0.030 1.00 0.00 C ATOM 29 C PHE A 3 -11.197 -5.205 -0.514 1.00 0.00 C ATOM 30 O PHE A 3 -10.392 -4.307 -0.269 1.00 0.00 O ATOM 31 CB PHE A 3 -10.371 -7.489 -1.075 1.00 0.00 C ATOM 32 CG PHE A 3 -9.037 -6.973 -1.615 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.932 -6.983 -0.822 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.954 -6.504 -2.890 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.693 -6.505 -1.323 1.00 0.00 C ATOM 36 CE2 PHE A 3 -7.714 -6.027 -3.391 1.00 0.00 C ATOM 37 CZ PHE A 3 -6.610 -6.037 -2.597 1.00 0.00 C ATOM 0 H PHE A 3 -12.430 -8.124 -0.039 1.00 0.00 H new ATOM 0 HA PHE A 3 -10.315 -6.545 0.895 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.229 -8.499 -0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -11.082 -7.558 -1.898 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.997 -7.355 0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.831 -6.495 -3.520 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.816 -6.513 -0.692 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.648 -5.656 -4.403 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.667 -5.673 -2.978 1.00 0.00 H new ATOM 47 N GLY A 4 -12.293 -5.053 -1.242 1.00 0.00 N ATOM 48 CA GLY A 4 -12.627 -3.766 -1.831 1.00 0.00 C ATOM 49 C GLY A 4 -12.849 -2.709 -0.747 1.00 0.00 C ATOM 50 O GLY A 4 -12.458 -1.555 -0.913 1.00 0.00 O ATOM 0 H GLY A 4 -12.961 -5.798 -1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.825 -3.447 -2.496 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.526 -3.863 -2.440 1.00 0.00 H new ATOM 54 N LYS A 5 -13.474 -3.142 0.338 1.00 0.00 N ATOM 55 CA LYS A 5 -13.788 -2.238 1.432 1.00 0.00 C ATOM 56 C LYS A 5 -12.505 -1.905 2.196 1.00 0.00 C ATOM 57 O LYS A 5 -12.194 -0.735 2.414 1.00 0.00 O ATOM 58 CB LYS A 5 -14.893 -2.824 2.311 1.00 0.00 C ATOM 59 CG LYS A 5 -16.197 -2.973 1.526 1.00 0.00 C ATOM 60 CD LYS A 5 -17.320 -3.503 2.422 1.00 0.00 C ATOM 61 CE LYS A 5 -18.629 -3.634 1.642 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.711 -4.126 2.522 1.00 0.00 N ATOM 0 H LYS A 5 -13.772 -4.107 0.483 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.184 -1.298 1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.581 -3.796 2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.056 -2.179 3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.486 -2.009 1.107 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.045 -3.652 0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.037 -4.473 2.830 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.463 -2.831 3.268 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.906 -2.668 1.221 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.493 -4.319 0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.592 -4.209 1.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.451 -5.058 2.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.852 -3.458 3.306 1.00 0.00 H new ATOM 76 N LEU A 6 -11.794 -2.955 2.582 1.00 0.00 N ATOM 77 CA LEU A 6 -10.501 -2.789 3.224 1.00 0.00 C ATOM 78 C LEU A 6 -9.684 -1.752 2.454 1.00 0.00 C ATOM 79 O LEU A 6 -9.127 -0.829 3.048 1.00 0.00 O ATOM 80 CB LEU A 6 -9.799 -4.140 3.371 1.00 0.00 C ATOM 81 CG LEU A 6 -10.372 -5.082 4.433 1.00 0.00 C ATOM 82 CD1 LEU A 6 -9.953 -6.528 4.165 1.00 0.00 C ATOM 83 CD2 LEU A 6 -9.982 -4.623 5.840 1.00 0.00 C ATOM 0 H LEU A 6 -12.089 -3.924 2.462 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.625 -2.408 4.238 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.829 -4.649 2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.750 -3.958 3.603 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.460 -5.045 4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.373 -7.177 4.934 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.321 -6.838 3.187 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.866 -6.601 4.183 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.401 -5.309 6.576 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.896 -4.613 5.931 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.371 -3.620 6.016 1.00 0.00 H new ATOM 95 N ILE A 7 -9.636 -1.937 1.142 1.00 0.00 N ATOM 96 CA ILE A 7 -8.810 -1.092 0.297 1.00 0.00 C ATOM 97 C ILE A 7 -9.335 0.344 0.347 1.00 0.00 C ATOM 98 O ILE A 7 -8.568 1.283 0.548 1.00 0.00 O ATOM 99 CB ILE A 7 -8.728 -1.668 -1.118 1.00 0.00 C ATOM 100 CG1 ILE A 7 -7.802 -2.884 -1.164 1.00 0.00 C ATOM 101 CG2 ILE A 7 -8.311 -0.592 -2.124 1.00 0.00 C ATOM 102 CD1 ILE A 7 -6.335 -2.455 -1.234 1.00 0.00 C ATOM 0 H ILE A 7 -10.156 -2.660 0.644 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.785 -1.069 0.668 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.722 -2.011 -1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.962 -3.501 -0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.046 -3.499 -2.030 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -8.260 -1.027 -3.122 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.043 0.216 -2.117 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.333 -0.197 -1.850 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.698 -3.339 -1.266 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.173 -1.859 -2.132 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.087 -1.861 -0.354 1.00 0.00 H new ATOM 114 N LYS A 8 -10.642 0.468 0.164 1.00 0.00 N ATOM 115 CA LYS A 8 -11.294 1.760 0.285 1.00 0.00 C ATOM 116 C LYS A 8 -10.788 2.467 1.544 1.00 0.00 C ATOM 117 O LYS A 8 -10.417 3.639 1.497 1.00 0.00 O ATOM 118 CB LYS A 8 -12.815 1.600 0.240 1.00 0.00 C ATOM 119 CG LYS A 8 -13.507 2.959 0.116 1.00 0.00 C ATOM 120 CD LYS A 8 -13.536 3.428 -1.339 1.00 0.00 C ATOM 121 CE LYS A 8 -14.288 4.754 -1.473 1.00 0.00 C ATOM 122 NZ LYS A 8 -14.294 5.207 -2.883 1.00 0.00 N ATOM 0 H LYS A 8 -11.266 -0.305 -0.067 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.038 2.395 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.093 0.968 -0.604 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.158 1.095 1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.525 2.889 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.985 3.694 0.729 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.517 3.545 -1.707 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.014 2.670 -1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.312 4.635 -1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.818 5.510 -0.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.808 6.108 -2.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.315 5.340 -3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.763 4.492 -3.475 1.00 0.00 H new ATOM 136 N LYS A 9 -10.788 1.724 2.641 1.00 0.00 N ATOM 137 CA LYS A 9 -10.543 2.315 3.946 1.00 0.00 C ATOM 138 C LYS A 9 -9.113 2.856 3.995 1.00 0.00 C ATOM 139 O LYS A 9 -8.868 3.926 4.551 1.00 0.00 O ATOM 140 CB LYS A 9 -10.861 1.313 5.057 1.00 0.00 C ATOM 141 CG LYS A 9 -12.367 1.066 5.158 1.00 0.00 C ATOM 142 CD LYS A 9 -13.043 2.145 6.006 1.00 0.00 C ATOM 143 CE LYS A 9 -14.540 1.866 6.157 1.00 0.00 C ATOM 144 NZ LYS A 9 -15.192 2.941 6.938 1.00 0.00 N ATOM 0 H LYS A 9 -10.954 0.718 2.653 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.210 3.161 4.113 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.347 0.372 4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.486 1.689 6.009 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.805 1.055 4.160 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.550 0.085 5.597 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.576 2.185 6.990 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.896 3.121 5.544 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.003 1.791 5.173 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.689 0.907 6.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.207 2.736 7.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.762 2.993 7.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.066 3.850 6.449 1.00 0.00 H new ATOM 158 N PHE A 10 -8.205 2.092 3.406 1.00 0.00 N ATOM 159 CA PHE A 10 -6.804 2.476 3.385 1.00 0.00 C ATOM 160 C PHE A 10 -6.551 3.571 2.347 1.00 0.00 C ATOM 161 O PHE A 10 -5.645 4.387 2.509 1.00 0.00 O ATOM 162 CB PHE A 10 -6.004 1.230 2.999 1.00 0.00 C ATOM 163 CG PHE A 10 -6.271 0.018 3.894 1.00 0.00 C ATOM 164 CD1 PHE A 10 -6.532 0.193 5.216 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.246 -1.236 3.366 1.00 0.00 C ATOM 166 CE1 PHE A 10 -6.780 -0.932 6.047 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.493 -2.360 4.196 1.00 0.00 C ATOM 168 CZ PHE A 10 -6.755 -2.185 5.519 1.00 0.00 C ATOM 0 H PHE A 10 -8.412 1.209 2.940 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.510 2.862 4.361 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.237 0.966 1.968 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.941 1.468 3.034 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.551 1.188 5.635 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.038 -1.376 2.315 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.988 -0.792 7.097 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.473 -3.355 3.777 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.943 -3.041 6.150 1.00 0.00 H new ATOM 178 N GLY A 11 -7.368 3.555 1.304 1.00 0.00 N ATOM 179 CA GLY A 11 -7.125 4.401 0.149 1.00 0.00 C ATOM 180 C GLY A 11 -6.051 3.796 -0.758 1.00 0.00 C ATOM 181 O GLY A 11 -5.313 4.522 -1.422 1.00 0.00 O ATOM 0 H GLY A 11 -8.200 2.969 1.235 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.050 4.530 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.812 5.392 0.479 1.00 0.00 H new ATOM 185 N ARG A 12 -5.997 2.473 -0.755 1.00 0.00 N ATOM 186 CA ARG A 12 -5.016 1.761 -1.558 1.00 0.00 C ATOM 187 C ARG A 12 -3.601 2.093 -1.082 1.00 0.00 C ATOM 188 O ARG A 12 -2.649 2.020 -1.857 1.00 0.00 O ATOM 189 CB ARG A 12 -5.148 2.127 -3.038 1.00 0.00 C ATOM 190 CG ARG A 12 -4.700 0.967 -3.930 1.00 0.00 C ATOM 191 CD ARG A 12 -5.050 1.235 -5.395 1.00 0.00 C ATOM 192 NE ARG A 12 -4.223 2.345 -5.918 1.00 0.00 N ATOM 193 CZ ARG A 12 -4.387 2.898 -7.129 1.00 0.00 C ATOM 194 NH1 ARG A 12 -5.298 2.401 -7.975 1.00 0.00 N ATOM 195 NH2 ARG A 12 -3.638 3.948 -7.491 1.00 0.00 N ATOM 0 H ARG A 12 -6.617 1.874 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.201 0.693 -1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.183 2.384 -3.262 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.546 3.010 -3.253 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.624 0.821 -3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.179 0.045 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.883 0.336 -5.988 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.107 1.484 -5.485 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.482 2.712 -5.321 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.868 1.601 -7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.422 2.822 -8.896 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.944 4.326 -6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.762 4.369 -8.412 1.00 0.00 H new ATOM 209 N LYS A 13 -3.508 2.450 0.191 1.00 0.00 N ATOM 210 CA LYS A 13 -2.215 2.704 0.803 1.00 0.00 C ATOM 211 C LYS A 13 -1.508 1.372 1.065 1.00 0.00 C ATOM 212 O LYS A 13 -0.281 1.315 1.109 1.00 0.00 O ATOM 213 CB LYS A 13 -2.376 3.571 2.054 1.00 0.00 C ATOM 214 CG LYS A 13 -2.725 5.012 1.681 1.00 0.00 C ATOM 215 CD LYS A 13 -1.464 5.818 1.362 1.00 0.00 C ATOM 216 CE LYS A 13 -1.807 7.277 1.057 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.581 8.044 0.746 1.00 0.00 N ATOM 0 H LYS A 13 -4.306 2.569 0.815 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.579 3.275 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.158 3.157 2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.453 3.555 2.633 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.391 5.017 0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.264 5.484 2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.776 5.772 2.206 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.952 5.375 0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.497 7.326 0.215 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.315 7.723 1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.832 9.032 0.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.064 8.012 1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.112 7.627 -0.083 1.00 0.00 H new ATOM 231 N ALA A 14 -2.315 0.334 1.231 1.00 0.00 N ATOM 232 CA ALA A 14 -1.785 -0.983 1.538 1.00 0.00 C ATOM 233 C ALA A 14 -0.904 -1.456 0.379 1.00 0.00 C ATOM 234 O ALA A 14 0.176 -2.002 0.599 1.00 0.00 O ATOM 235 CB ALA A 14 -2.940 -1.945 1.822 1.00 0.00 C ATOM 0 H ALA A 14 -3.331 0.379 1.159 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.163 -0.947 2.432 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.542 -2.933 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.518 -1.579 2.671 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.584 -2.009 0.945 1.00 0.00 H new ATOM 241 N ILE A 15 -1.398 -1.228 -0.828 1.00 0.00 N ATOM 242 CA ILE A 15 -0.700 -1.679 -2.020 1.00 0.00 C ATOM 243 C ILE A 15 0.480 -0.745 -2.299 1.00 0.00 C ATOM 244 O ILE A 15 1.548 -1.195 -2.712 1.00 0.00 O ATOM 245 CB ILE A 15 -1.672 -1.810 -3.194 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.779 -2.819 -2.880 1.00 0.00 C ATOM 247 CG2 ILE A 15 -0.929 -2.158 -4.485 1.00 0.00 C ATOM 248 CD1 ILE A 15 -3.766 -2.929 -4.044 1.00 0.00 C ATOM 0 H ILE A 15 -2.274 -0.737 -1.007 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.288 -2.676 -1.865 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.152 -0.844 -3.349 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.339 -3.796 -2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.308 -2.515 -1.977 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.643 -2.245 -5.304 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.209 -1.372 -4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.404 -3.105 -4.359 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.543 -3.652 -3.795 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.222 -1.956 -4.228 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.238 -3.257 -4.939 1.00 0.00 H new ATOM 260 N SER A 16 0.246 0.537 -2.063 1.00 0.00 N ATOM 261 CA SER A 16 1.275 1.539 -2.286 1.00 0.00 C ATOM 262 C SER A 16 2.491 1.243 -1.406 1.00 0.00 C ATOM 263 O SER A 16 3.630 1.387 -1.848 1.00 0.00 O ATOM 264 CB SER A 16 0.744 2.946 -2.003 1.00 0.00 C ATOM 265 OG SER A 16 -0.314 3.305 -2.887 1.00 0.00 O ATOM 0 H SER A 16 -0.641 0.905 -1.720 1.00 0.00 H new ATOM 0 HA SER A 16 1.573 1.497 -3.334 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.390 3.000 -0.973 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.557 3.666 -2.099 1.00 0.00 H new ATOM 0 HG SER A 16 -1.151 2.902 -2.575 1.00 0.00 H new ATOM 271 N TYR A 17 2.208 0.837 -0.177 1.00 0.00 N ATOM 272 CA TYR A 17 3.264 0.539 0.774 1.00 0.00 C ATOM 273 C TYR A 17 3.978 -0.765 0.411 1.00 0.00 C ATOM 274 O TYR A 17 5.180 -0.903 0.636 1.00 0.00 O ATOM 275 CB TYR A 17 2.576 0.367 2.130 1.00 0.00 C ATOM 276 CG TYR A 17 3.534 0.053 3.280 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.159 1.080 3.959 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.774 -1.258 3.639 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.062 0.783 5.041 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.676 -1.554 4.722 1.00 0.00 C ATOM 281 CZ TYR A 17 5.275 -0.519 5.370 1.00 0.00 C ATOM 282 OH TYR A 17 6.127 -0.799 6.392 1.00 0.00 O ATOM 0 H TYR A 17 1.262 0.708 0.182 1.00 0.00 H new ATOM 0 HA TYR A 17 4.009 1.335 0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.029 1.279 2.366 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.841 -0.435 2.054 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.971 2.106 3.679 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.286 -2.062 3.108 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.559 1.577 5.579 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.872 -2.575 5.013 1.00 0.00 H new ATOM 0 HH TYR A 17 6.181 -1.770 6.516 1.00 0.00 H new ATOM 292 N ALA A 18 3.208 -1.689 -0.144 1.00 0.00 N ATOM 293 CA ALA A 18 3.754 -2.971 -0.555 1.00 0.00 C ATOM 294 C ALA A 18 4.740 -2.755 -1.705 1.00 0.00 C ATOM 295 O ALA A 18 5.816 -3.351 -1.726 1.00 0.00 O ATOM 296 CB ALA A 18 2.612 -3.915 -0.937 1.00 0.00 C ATOM 0 H ALA A 18 2.210 -1.575 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 18 4.300 -3.436 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.022 -4.877 -1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.956 -4.059 -0.078 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.043 -3.483 -1.760 1.00 0.00 H new ATOM 302 N VAL A 19 4.337 -1.901 -2.635 1.00 0.00 N ATOM 303 CA VAL A 19 5.156 -1.626 -3.803 1.00 0.00 C ATOM 304 C VAL A 19 6.380 -0.809 -3.382 1.00 0.00 C ATOM 305 O VAL A 19 7.491 -1.067 -3.842 1.00 0.00 O ATOM 306 CB VAL A 19 4.317 -0.933 -4.880 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.207 -0.363 -5.986 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.269 -1.887 -5.455 1.00 0.00 C ATOM 0 H VAL A 19 3.454 -1.391 -2.603 1.00 0.00 H new ATOM 0 HA VAL A 19 5.520 -2.555 -4.241 1.00 0.00 H new ATOM 0 HB VAL A 19 3.791 -0.101 -4.412 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.586 0.124 -6.738 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.897 0.365 -5.559 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.773 -1.171 -6.450 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.686 -1.370 -6.218 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.767 -2.749 -5.900 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.606 -2.223 -4.658 1.00 0.00 H new ATOM 318 N LYS A 20 6.134 0.160 -2.513 1.00 0.00 N ATOM 319 CA LYS A 20 7.202 1.011 -2.019 1.00 0.00 C ATOM 320 C LYS A 20 8.247 0.149 -1.307 1.00 0.00 C ATOM 321 O LYS A 20 9.447 0.326 -1.513 1.00 0.00 O ATOM 322 CB LYS A 20 6.635 2.133 -1.146 1.00 0.00 C ATOM 323 CG LYS A 20 7.755 3.006 -0.577 1.00 0.00 C ATOM 324 CD LYS A 20 8.470 3.775 -1.691 1.00 0.00 C ATOM 325 CE LYS A 20 9.329 4.902 -1.114 1.00 0.00 C ATOM 326 NZ LYS A 20 10.037 5.620 -2.197 1.00 0.00 N ATOM 0 H LYS A 20 5.210 0.375 -2.138 1.00 0.00 H new ATOM 0 HA LYS A 20 7.706 1.507 -2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.954 2.747 -1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.053 1.705 -0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.342 3.708 0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.472 2.382 -0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.097 3.092 -2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.735 4.190 -2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.701 5.598 -0.558 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.052 4.492 -0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.615 6.382 -1.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.651 4.956 -2.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.342 6.028 -2.855 1.00 0.00 H new ATOM 340 N LYS A 21 7.754 -0.764 -0.485 1.00 0.00 N ATOM 341 CA LYS A 21 8.630 -1.659 0.253 1.00 0.00 C ATOM 342 C LYS A 21 9.431 -2.509 -0.734 1.00 0.00 C ATOM 343 O LYS A 21 10.630 -2.718 -0.549 1.00 0.00 O ATOM 344 CB LYS A 21 7.828 -2.482 1.264 1.00 0.00 C ATOM 345 CG LYS A 21 8.746 -3.393 2.080 1.00 0.00 C ATOM 346 CD LYS A 21 7.961 -4.133 3.165 1.00 0.00 C ATOM 347 CE LYS A 21 8.869 -5.083 3.948 1.00 0.00 C ATOM 348 NZ LYS A 21 8.097 -5.798 4.988 1.00 0.00 N ATOM 0 H LYS A 21 6.758 -0.904 -0.313 1.00 0.00 H new ATOM 0 HA LYS A 21 9.349 -1.089 0.841 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.285 -1.814 1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.085 -3.083 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.229 -4.114 1.420 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.538 -2.801 2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.508 -3.413 3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.146 -4.696 2.709 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.326 -5.802 3.268 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.680 -4.521 4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.728 -6.439 5.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.681 -5.109 5.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.338 -6.350 4.539 1.00 0.00 H new ATOM 362 N ALA A 22 8.738 -2.976 -1.762 1.00 0.00 N ATOM 363 CA ALA A 22 9.313 -3.954 -2.670 1.00 0.00 C ATOM 364 C ALA A 22 10.096 -3.226 -3.765 1.00 0.00 C ATOM 365 O ALA A 22 10.595 -3.855 -4.698 1.00 0.00 O ATOM 366 CB ALA A 22 8.202 -4.839 -3.238 1.00 0.00 C ATOM 0 H ALA A 22 7.783 -2.695 -1.986 1.00 0.00 H new ATOM 0 HA ALA A 22 10.010 -4.605 -2.142 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.634 -5.573 -3.919 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.695 -5.355 -2.423 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.485 -4.221 -3.778 1.00 0.00 H new ATOM 372 N ARG A 23 10.179 -1.913 -3.616 1.00 0.00 N ATOM 373 CA ARG A 23 11.082 -1.123 -4.435 1.00 0.00 C ATOM 374 C ARG A 23 11.919 -0.192 -3.555 1.00 0.00 C ATOM 375 O ARG A 23 12.406 0.838 -4.021 1.00 0.00 O ATOM 376 CB ARG A 23 10.310 -0.288 -5.458 1.00 0.00 C ATOM 377 CG ARG A 23 9.573 -1.186 -6.454 1.00 0.00 C ATOM 378 CD ARG A 23 8.905 -0.355 -7.551 1.00 0.00 C ATOM 379 NE ARG A 23 8.213 -1.246 -8.509 1.00 0.00 N ATOM 380 CZ ARG A 23 7.601 -0.820 -9.623 1.00 0.00 C ATOM 381 NH1 ARG A 23 7.563 0.488 -9.908 1.00 0.00 N ATOM 382 NH2 ARG A 23 7.028 -1.703 -10.452 1.00 0.00 N ATOM 0 H ARG A 23 9.636 -1.376 -2.940 1.00 0.00 H new ATOM 0 HA ARG A 23 11.737 -1.813 -4.967 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.595 0.354 -4.944 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.999 0.366 -5.993 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.274 -1.890 -6.902 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.820 -1.775 -5.930 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.192 0.341 -7.109 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.653 0.243 -8.072 1.00 0.00 H new ATOM 0 HE ARG A 23 8.201 -2.246 -8.309 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.000 1.160 -9.277 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.097 0.812 -10.756 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.057 -2.699 -10.235 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.562 -1.379 -11.300 1.00 0.00 H new ATOM 396 N GLY A 24 12.061 -0.587 -2.298 1.00 0.00 N ATOM 397 CA GLY A 24 12.750 0.245 -1.325 1.00 0.00 C ATOM 398 C GLY A 24 12.491 -0.250 0.099 1.00 0.00 C ATOM 399 O GLY A 24 11.627 0.281 0.796 1.00 0.00 O ATOM 0 H GLY A 24 11.711 -1.472 -1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.821 0.237 -1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.415 1.278 -1.422 1.00 0.00 H new ATOM 403 N LYS A 25 13.255 -1.259 0.489 1.00 0.00 N ATOM 404 CA LYS A 25 13.083 -1.866 1.798 1.00 0.00 C ATOM 405 C LYS A 25 13.577 -0.896 2.874 1.00 0.00 C ATOM 406 O LYS A 25 12.971 -0.784 3.938 1.00 0.00 O ATOM 407 CB LYS A 25 13.762 -3.237 1.846 1.00 0.00 C ATOM 408 CG LYS A 25 13.074 -4.222 0.900 1.00 0.00 C ATOM 409 CD LYS A 25 13.851 -5.538 0.819 1.00 0.00 C ATOM 410 CE LYS A 25 13.150 -6.532 -0.110 1.00 0.00 C ATOM 411 NZ LYS A 25 13.924 -7.791 -0.199 1.00 0.00 N ATOM 0 H LYS A 25 13.995 -1.672 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 25 12.027 -2.052 1.997 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.812 -3.137 1.572 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.734 -3.625 2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.059 -4.416 1.246 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.993 -3.781 -0.094 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.861 -5.346 0.457 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.946 -5.970 1.815 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.146 -6.740 0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.039 -6.095 -1.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.435 -8.455 -0.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.873 -7.589 -0.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.008 -8.214 0.747 1.00 0.00 H new ATOM 425 N HIS A 26 14.673 -0.221 2.559 1.00 0.00 N ATOM 426 CA HIS A 26 15.286 0.694 3.506 1.00 0.00 C ATOM 427 C HIS A 26 16.032 1.794 2.747 1.00 0.00 C ATOM 428 O HIS A 26 16.968 1.506 2.039 1.00 0.00 O ATOM 429 CB HIS A 26 16.182 -0.061 4.489 1.00 0.00 C ATOM 430 CG HIS A 26 16.814 0.817 5.543 1.00 0.00 C ATOM 431 ND1 HIS A 26 16.204 1.091 6.755 1.00 0.00 N ATOM 432 CD2 HIS A 26 18.007 1.477 5.554 1.00 0.00 C ATOM 433 CE1 HIS A 26 17.003 1.882 7.455 1.00 0.00 C ATOM 434 NE2 HIS A 26 18.120 2.121 6.709 1.00 0.00 N ATOM 435 OXT HIS A 26 15.569 2.985 2.946 1.00 0.00 O ATOM 0 H HIS A 26 15.152 -0.290 1.661 1.00 0.00 H new ATOM 0 HA HIS A 26 14.513 1.175 4.106 1.00 0.00 H new ATOM 0 HB2 HIS A 26 15.593 -0.835 4.981 1.00 0.00 H new ATOM 0 HB3 HIS A 26 16.970 -0.567 3.931 1.00 0.00 H new ATOM 0 HD2 HIS A 26 18.737 1.476 4.758 1.00 0.00 H new ATOM 0 HE1 HIS A 26 16.805 2.270 8.443 1.00 0.00 H new ATOM 0 HE2 HIS A 26 18.911 2.699 6.992 1.00 0.00 H new TER 444 HIS A 26