USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 192 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 9 LYS NZ :NH3+ -152:sc= -0.798 (180deg=-2.37!) USER MOD Set 1.2: A 12 LYS NZ :NH3+ -174:sc=-0.00936 (180deg=-0.0474) USER MOD Set 1.3: A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -111:sc= 0.0361 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -133:sc= -1.53 (180deg=-2.89!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.556 15.842 2.396 1.00 0.00 N ATOM 2 CA ALA A 1 -4.737 14.702 1.906 1.00 0.00 C ATOM 3 C ALA A 1 -5.027 13.435 2.706 1.00 0.00 C ATOM 4 O ALA A 1 -5.408 13.500 3.874 1.00 0.00 O ATOM 5 CB ALA A 1 -3.257 15.042 1.983 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.264 16.095 1.677 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.038 15.570 3.276 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.939 16.660 2.578 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.004 14.518 0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.670 14.198 1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.052 15.917 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.986 15.255 3.017 1.00 0.00 H new ATOM 13 N LEU A 2 -4.839 12.285 2.067 1.00 0.00 N ATOM 14 CA LEU A 2 -5.076 10.998 2.715 1.00 0.00 C ATOM 15 C LEU A 2 -4.741 9.848 1.773 1.00 0.00 C ATOM 16 O LEU A 2 -4.254 8.796 2.187 1.00 0.00 O ATOM 17 CB LEU A 2 -6.532 10.891 3.178 1.00 0.00 C ATOM 18 CG LEU A 2 -7.553 11.561 2.254 1.00 0.00 C ATOM 19 CD1 LEU A 2 -8.782 10.682 2.090 1.00 0.00 C ATOM 20 CD2 LEU A 2 -7.943 12.934 2.787 1.00 0.00 C ATOM 0 H LEU A 2 -4.523 12.217 1.100 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.424 10.933 3.586 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.790 9.837 3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.616 11.334 4.170 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.092 11.694 1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.496 11.175 1.430 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.490 9.725 1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.243 10.515 3.064 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.669 13.392 2.115 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.383 12.828 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.057 13.566 2.849 1.00 0.00 H new ATOM 32 N TYR A 3 -5.006 10.052 0.499 1.00 0.00 N ATOM 33 CA TYR A 3 -4.731 9.030 -0.498 1.00 0.00 C ATOM 34 C TYR A 3 -3.309 8.526 -0.375 1.00 0.00 C ATOM 35 O TYR A 3 -3.028 7.357 -0.639 1.00 0.00 O ATOM 36 CB TYR A 3 -4.990 9.567 -1.906 1.00 0.00 C ATOM 37 CG TYR A 3 -6.385 10.116 -2.087 1.00 0.00 C ATOM 38 CD1 TYR A 3 -7.379 9.849 -1.156 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.707 10.899 -3.185 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.653 10.342 -1.311 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.983 11.398 -3.350 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.955 11.117 -2.410 1.00 0.00 C ATOM 43 OH TYR A 3 -10.228 11.615 -2.571 1.00 0.00 O ATOM 0 H TYR A 3 -5.410 10.912 0.127 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.406 8.193 -0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.266 10.352 -2.127 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.825 8.768 -2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.147 9.242 -0.293 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.949 11.121 -3.921 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.413 10.123 -0.576 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.221 12.006 -4.211 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.271 12.141 -3.397 1.00 0.00 H new ATOM 53 N LYS A 4 -2.417 9.400 0.062 1.00 0.00 N ATOM 54 CA LYS A 4 -1.033 9.010 0.255 1.00 0.00 C ATOM 55 C LYS A 4 -0.998 7.806 1.176 1.00 0.00 C ATOM 56 O LYS A 4 -0.213 6.872 1.006 1.00 0.00 O ATOM 57 CB LYS A 4 -0.213 10.192 0.799 1.00 0.00 C ATOM 58 CG LYS A 4 -0.049 10.228 2.318 1.00 0.00 C ATOM 59 CD LYS A 4 -1.301 10.731 3.027 1.00 0.00 C ATOM 60 CE LYS A 4 -1.809 12.032 2.430 1.00 0.00 C ATOM 61 NZ LYS A 4 -0.708 13.013 2.212 1.00 0.00 N ATOM 0 H LYS A 4 -2.624 10.373 0.287 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.577 8.731 -0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.777 10.166 0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.687 11.120 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.192 9.228 2.678 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.793 10.871 2.574 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.082 9.974 2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.084 10.878 4.085 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.305 11.826 1.481 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.557 12.467 3.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.995 13.944 2.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.146 12.693 2.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.506 13.087 1.195 1.00 0.00 H new ATOM 75 N LYS A 5 -1.920 7.800 2.109 1.00 0.00 N ATOM 76 CA LYS A 5 -2.055 6.687 3.007 1.00 0.00 C ATOM 77 C LYS A 5 -2.370 5.464 2.171 1.00 0.00 C ATOM 78 O LYS A 5 -1.757 4.411 2.304 1.00 0.00 O ATOM 79 CB LYS A 5 -3.172 6.973 4.008 1.00 0.00 C ATOM 80 CG LYS A 5 -3.951 5.748 4.443 1.00 0.00 C ATOM 81 CD LYS A 5 -5.341 6.124 4.935 1.00 0.00 C ATOM 82 CE LYS A 5 -5.544 5.751 6.396 1.00 0.00 C ATOM 83 NZ LYS A 5 -6.255 6.818 7.152 1.00 0.00 N ATOM 0 H LYS A 5 -2.587 8.556 2.263 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.138 6.519 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.741 7.446 4.890 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.864 7.691 3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.034 5.052 3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.409 5.232 5.236 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.493 7.196 4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.091 5.622 4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.113 4.823 6.457 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.576 5.562 6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.372 6.523 8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.701 7.697 7.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.190 6.981 6.726 1.00 0.00 H new ATOM 97 N PHE A 6 -3.328 5.633 1.283 1.00 0.00 N ATOM 98 CA PHE A 6 -3.730 4.549 0.399 1.00 0.00 C ATOM 99 C PHE A 6 -2.531 3.980 -0.332 1.00 0.00 C ATOM 100 O PHE A 6 -2.521 2.806 -0.697 1.00 0.00 O ATOM 101 CB PHE A 6 -4.775 5.008 -0.617 1.00 0.00 C ATOM 102 CG PHE A 6 -5.960 5.718 -0.025 1.00 0.00 C ATOM 103 CD1 PHE A 6 -6.169 5.755 1.346 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.866 6.355 -0.855 1.00 0.00 C ATOM 105 CE1 PHE A 6 -7.260 6.415 1.874 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.956 7.017 -0.332 1.00 0.00 C ATOM 107 CZ PHE A 6 -8.154 7.048 1.033 1.00 0.00 C ATOM 0 H PHE A 6 -3.843 6.504 1.151 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.174 3.774 1.024 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.295 5.670 -1.337 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.129 4.139 -1.171 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.471 5.262 2.007 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.717 6.333 -1.924 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.414 6.436 2.943 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.655 7.511 -0.991 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.008 7.567 1.444 1.00 0.00 H new ATOM 117 N LYS A 7 -1.506 4.802 -0.524 1.00 0.00 N ATOM 118 CA LYS A 7 -0.307 4.331 -1.190 1.00 0.00 C ATOM 119 C LYS A 7 0.355 3.300 -0.305 1.00 0.00 C ATOM 120 O LYS A 7 0.912 2.321 -0.784 1.00 0.00 O ATOM 121 CB LYS A 7 0.645 5.481 -1.540 1.00 0.00 C ATOM 122 CG LYS A 7 1.639 5.847 -0.447 1.00 0.00 C ATOM 123 CD LYS A 7 2.848 4.931 -0.447 1.00 0.00 C ATOM 124 CE LYS A 7 3.109 4.382 0.944 1.00 0.00 C ATOM 125 NZ LYS A 7 4.272 5.044 1.601 1.00 0.00 N ATOM 0 H LYS A 7 -1.483 5.779 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.577 3.873 -2.142 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.199 5.213 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.052 6.363 -1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.965 6.878 -0.585 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.146 5.796 0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.686 4.108 -1.143 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.724 5.477 -0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.220 4.519 1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.291 3.309 0.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.413 4.638 2.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.127 4.892 1.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.088 6.064 1.686 1.00 0.00 H new ATOM 139 N LYS A 8 0.251 3.510 1.001 1.00 0.00 N ATOM 140 CA LYS A 8 0.807 2.558 1.956 1.00 0.00 C ATOM 141 C LYS A 8 0.193 1.183 1.724 1.00 0.00 C ATOM 142 O LYS A 8 0.890 0.164 1.662 1.00 0.00 O ATOM 143 CB LYS A 8 0.574 3.030 3.400 1.00 0.00 C ATOM 144 CG LYS A 8 -0.824 2.757 3.953 1.00 0.00 C ATOM 145 CD LYS A 8 -1.008 1.313 4.383 1.00 0.00 C ATOM 146 CE LYS A 8 -1.320 1.209 5.868 1.00 0.00 C ATOM 147 NZ LYS A 8 -2.757 1.478 6.153 1.00 0.00 N ATOM 0 H LYS A 8 -0.207 4.320 1.420 1.00 0.00 H new ATOM 0 HA LYS A 8 1.884 2.492 1.803 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.305 2.545 4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.765 4.102 3.451 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.009 3.412 4.804 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.566 3.004 3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.816 0.861 3.808 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.103 0.748 4.160 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.059 0.213 6.225 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.702 1.917 6.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.929 1.397 7.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.000 2.438 5.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.347 0.787 5.647 1.00 0.00 H new ATOM 161 N LYS A 9 -1.119 1.176 1.563 1.00 0.00 N ATOM 162 CA LYS A 9 -1.852 -0.058 1.309 1.00 0.00 C ATOM 163 C LYS A 9 -1.727 -0.449 -0.154 1.00 0.00 C ATOM 164 O LYS A 9 -1.850 -1.619 -0.513 1.00 0.00 O ATOM 165 CB LYS A 9 -3.326 0.095 1.691 1.00 0.00 C ATOM 166 CG LYS A 9 -3.976 -1.208 2.137 1.00 0.00 C ATOM 167 CD LYS A 9 -5.340 -1.407 1.492 1.00 0.00 C ATOM 168 CE LYS A 9 -5.331 -2.572 0.515 1.00 0.00 C ATOM 169 NZ LYS A 9 -5.723 -3.852 1.171 1.00 0.00 N ATOM 0 H LYS A 9 -1.702 2.012 1.603 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.420 -0.846 1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.411 0.828 2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.875 0.492 0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.327 -2.045 1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.083 -1.209 3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.087 -1.586 2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.633 -0.496 0.970 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.015 -2.361 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.336 -2.676 0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.276 -4.648 0.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.410 -3.844 2.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.757 -3.958 1.135 1.00 0.00 H new ATOM 183 N LEU A 10 -1.461 0.535 -0.997 1.00 0.00 N ATOM 184 CA LEU A 10 -1.299 0.277 -2.412 1.00 0.00 C ATOM 185 C LEU A 10 0.109 -0.200 -2.700 1.00 0.00 C ATOM 186 O LEU A 10 0.363 -0.802 -3.733 1.00 0.00 O ATOM 187 CB LEU A 10 -1.606 1.528 -3.229 1.00 0.00 C ATOM 188 CG LEU A 10 -1.932 1.259 -4.694 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.439 1.218 -4.903 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.292 2.307 -5.591 1.00 0.00 C ATOM 0 H LEU A 10 -1.354 1.512 -0.726 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.003 -0.504 -2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.448 2.048 -2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.749 2.200 -3.177 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.520 0.287 -4.965 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.655 1.025 -5.954 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.870 0.425 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.873 2.175 -4.613 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.538 2.095 -6.631 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.669 3.294 -5.323 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.210 2.284 -5.462 1.00 0.00 H new ATOM 202 N LEU A 11 1.015 0.064 -1.769 1.00 0.00 N ATOM 203 CA LEU A 11 2.403 -0.350 -1.914 1.00 0.00 C ATOM 204 C LEU A 11 2.537 -1.827 -1.600 1.00 0.00 C ATOM 205 O LEU A 11 3.225 -2.566 -2.305 1.00 0.00 O ATOM 206 CB LEU A 11 3.328 0.495 -1.021 1.00 0.00 C ATOM 207 CG LEU A 11 3.705 -0.120 0.331 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.816 -1.144 0.158 1.00 0.00 C ATOM 209 CD2 LEU A 11 4.133 0.965 1.306 1.00 0.00 C ATOM 0 H LEU A 11 0.813 0.564 -0.903 1.00 0.00 H new ATOM 0 HA LEU A 11 2.710 -0.186 -2.947 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.245 0.699 -1.573 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.846 1.455 -0.839 1.00 0.00 H new ATOM 0 HG LEU A 11 2.829 -0.625 0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.072 -1.571 1.128 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.479 -1.937 -0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.695 -0.659 -0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.397 0.512 2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.997 1.495 0.904 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.312 1.667 1.452 1.00 0.00 H new ATOM 221 N LYS A 12 1.851 -2.257 -0.555 1.00 0.00 N ATOM 222 CA LYS A 12 1.872 -3.664 -0.179 1.00 0.00 C ATOM 223 C LYS A 12 1.320 -4.482 -1.342 1.00 0.00 C ATOM 224 O LYS A 12 2.005 -5.370 -1.899 1.00 0.00 O ATOM 225 CB LYS A 12 1.076 -3.877 1.137 1.00 0.00 C ATOM 226 CG LYS A 12 -0.230 -4.674 1.025 1.00 0.00 C ATOM 227 CD LYS A 12 -1.449 -3.826 1.350 1.00 0.00 C ATOM 228 CE LYS A 12 -2.595 -4.682 1.864 1.00 0.00 C ATOM 229 NZ LYS A 12 -2.982 -5.731 0.881 1.00 0.00 N ATOM 0 H LYS A 12 1.278 -1.662 0.043 1.00 0.00 H new ATOM 0 HA LYS A 12 2.890 -3.999 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.725 -4.385 1.850 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.844 -2.899 1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.325 -5.072 0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.192 -5.528 1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.186 -3.079 2.099 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.767 -3.286 0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.305 -5.153 2.803 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.456 -4.048 2.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.830 -6.229 1.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.185 -5.288 -0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.202 -6.410 0.773 1.00 0.00 H new ATOM 243 N SER A 13 0.088 -4.128 -1.724 1.00 0.00 N ATOM 244 CA SER A 13 -0.606 -4.761 -2.832 1.00 0.00 C ATOM 245 C SER A 13 0.134 -4.513 -4.125 1.00 0.00 C ATOM 246 O SER A 13 0.292 -5.421 -4.941 1.00 0.00 O ATOM 247 CB SER A 13 -2.027 -4.210 -2.950 1.00 0.00 C ATOM 248 OG SER A 13 -2.985 -5.252 -2.924 1.00 0.00 O ATOM 0 H SER A 13 -0.450 -3.392 -1.267 1.00 0.00 H new ATOM 0 HA SER A 13 -0.649 -5.833 -2.642 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.219 -3.515 -2.132 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.125 -3.646 -3.877 1.00 0.00 H new ATOM 0 HG SER A 13 -3.885 -4.871 -2.999 1.00 0.00 H new ATOM 254 N LEU A 14 0.596 -3.273 -4.305 1.00 0.00 N ATOM 255 CA LEU A 14 1.335 -2.911 -5.505 1.00 0.00 C ATOM 256 C LEU A 14 2.209 -4.074 -5.935 1.00 0.00 C ATOM 257 O LEU A 14 2.020 -4.651 -7.006 1.00 0.00 O ATOM 258 CB LEU A 14 2.203 -1.675 -5.248 1.00 0.00 C ATOM 259 CG LEU A 14 3.424 -1.524 -6.161 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.424 -0.159 -6.837 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.713 -1.737 -5.375 1.00 0.00 C ATOM 0 H LEU A 14 0.470 -2.512 -3.638 1.00 0.00 H new ATOM 0 HA LEU A 14 0.625 -2.678 -6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.580 -0.787 -5.354 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.546 -1.702 -4.214 1.00 0.00 H new ATOM 0 HG LEU A 14 3.368 -2.288 -6.936 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.299 -0.072 -7.481 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.520 -0.050 -7.436 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.453 0.623 -6.078 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.568 -1.626 -6.042 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.778 -0.999 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.716 -2.739 -4.946 1.00 0.00 H new ATOM 273 N LYS A 15 3.168 -4.414 -5.085 1.00 0.00 N ATOM 274 CA LYS A 15 4.061 -5.508 -5.383 1.00 0.00 C ATOM 275 C LYS A 15 3.555 -6.845 -4.829 1.00 0.00 C ATOM 276 O LYS A 15 2.961 -7.636 -5.562 1.00 0.00 O ATOM 277 CB LYS A 15 5.467 -5.208 -4.851 1.00 0.00 C ATOM 278 CG LYS A 15 6.550 -6.062 -5.490 1.00 0.00 C ATOM 279 CD LYS A 15 7.272 -6.918 -4.461 1.00 0.00 C ATOM 280 CE LYS A 15 7.788 -8.210 -5.078 1.00 0.00 C ATOM 281 NZ LYS A 15 8.894 -8.805 -4.277 1.00 0.00 N ATOM 0 H LYS A 15 3.341 -3.949 -4.194 1.00 0.00 H new ATOM 0 HA LYS A 15 4.098 -5.605 -6.468 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.696 -4.156 -5.023 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.480 -5.365 -3.772 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.106 -6.704 -6.250 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.269 -5.418 -5.997 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.105 -6.357 -4.038 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.595 -7.150 -3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.970 -8.927 -5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.138 -8.014 -6.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.217 -9.683 -4.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.685 -8.132 -4.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.553 -9.016 -3.317 1.00 0.00 H new ATOM 295 N ARG A 16 3.800 -7.105 -3.538 1.00 0.00 N ATOM 296 CA ARG A 16 3.370 -8.357 -2.923 1.00 0.00 C ATOM 297 C ARG A 16 2.056 -8.241 -2.162 1.00 0.00 C ATOM 298 O ARG A 16 0.988 -8.606 -2.656 1.00 0.00 O ATOM 299 CB ARG A 16 4.477 -8.924 -2.026 1.00 0.00 C ATOM 300 CG ARG A 16 4.881 -10.344 -2.397 1.00 0.00 C ATOM 301 CD ARG A 16 3.675 -11.275 -2.440 1.00 0.00 C ATOM 302 NE ARG A 16 3.297 -11.746 -1.109 1.00 0.00 N ATOM 303 CZ ARG A 16 3.463 -12.999 -0.683 1.00 0.00 C ATOM 304 NH1 ARG A 16 4.007 -13.914 -1.474 1.00 0.00 N ATOM 305 NH2 ARG A 16 3.082 -13.334 0.543 1.00 0.00 N ATOM 0 H ARG A 16 4.289 -6.469 -2.909 1.00 0.00 H new ATOM 0 HA ARG A 16 3.181 -9.052 -3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.352 -8.277 -2.086 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.140 -8.908 -0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.374 -10.341 -3.369 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.605 -10.718 -1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.831 -10.754 -2.893 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.900 -12.131 -3.077 1.00 0.00 H new ATOM 0 HE ARG A 16 2.880 -11.074 -0.465 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.303 -13.662 -2.417 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.130 -14.870 -1.139 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.664 -12.634 1.156 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.207 -14.291 0.872 1.00 0.00 H new ATOM 319 N LEU A 17 2.183 -7.741 -0.932 1.00 0.00 N ATOM 320 CA LEU A 17 1.069 -7.561 -0.001 1.00 0.00 C ATOM 321 C LEU A 17 1.608 -7.445 1.431 1.00 0.00 C ATOM 322 O LEU A 17 0.970 -6.863 2.306 1.00 0.00 O ATOM 323 CB LEU A 17 0.056 -8.719 -0.105 1.00 0.00 C ATOM 324 CG LEU A 17 -0.240 -9.479 1.199 1.00 0.00 C ATOM 325 CD1 LEU A 17 -1.078 -8.627 2.139 1.00 0.00 C ATOM 326 CD2 LEU A 17 -0.942 -10.797 0.904 1.00 0.00 C ATOM 0 H LEU A 17 3.080 -7.444 -0.548 1.00 0.00 H new ATOM 0 HA LEU A 17 0.545 -6.643 -0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.882 -8.320 -0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.425 -9.433 -0.842 1.00 0.00 H new ATOM 0 HG LEU A 17 0.709 -9.697 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.276 -9.183 3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.537 -7.712 2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.022 -8.374 1.657 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.143 -11.320 1.839 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.882 -10.601 0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.304 -11.415 0.272 1.00 0.00 H new ATOM 338 N GLY A 18 2.791 -8.008 1.657 1.00 0.00 N ATOM 339 CA GLY A 18 3.405 -7.960 2.971 1.00 0.00 C ATOM 340 C GLY A 18 4.916 -8.071 2.901 1.00 0.00 C ATOM 341 O GLY A 18 5.627 -7.264 3.495 1.00 99.99 O ATOM 0 H GLY A 18 3.337 -8.499 0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.133 -7.026 3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.011 -8.770 3.584 1.00 0.00 H new TER 345 GLY A 18