USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 194 hydrogens (2 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc=-0.00818 X(o=-0.0082,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= -0.357 (180deg=-2.01!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 18.873 -11.219 3.087 1.00 0.00 N ATOM 2 CA LYS A 1 18.207 -10.289 2.130 1.00 0.00 C ATOM 3 C LYS A 1 18.069 -8.897 2.756 1.00 0.00 C ATOM 4 O LYS A 1 17.964 -8.753 3.957 1.00 0.00 O ATOM 5 CB LYS A 1 16.830 -10.901 1.870 1.00 0.00 C ATOM 6 CG LYS A 1 16.682 -11.198 0.377 1.00 0.00 C ATOM 7 CD LYS A 1 15.219 -11.505 0.057 1.00 0.00 C ATOM 8 CE LYS A 1 14.416 -10.203 0.044 1.00 0.00 C ATOM 9 NZ LYS A 1 13.438 -10.365 -1.067 1.00 0.00 N ATOM 0 H1 LYS A 1 18.961 -12.160 2.652 1.00 0.00 H new ATOM 0 H2 LYS A 1 19.819 -10.856 3.322 1.00 0.00 H new ATOM 0 H3 LYS A 1 18.304 -11.291 3.954 1.00 0.00 H new ATOM 0 HA LYS A 1 18.777 -10.168 1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.712 -11.817 2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.047 -10.216 2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.021 -10.344 -0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.311 -12.044 0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.144 -12.001 -0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.809 -12.190 0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.909 -10.042 0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.063 -9.342 -0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.850 -9.510 -1.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.949 -10.510 -1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.831 -11.188 -0.878 1.00 0.00 H new ATOM 25 N ALA A 2 18.073 -7.870 1.949 1.00 0.00 N ATOM 26 CA ALA A 2 17.947 -6.489 2.502 1.00 0.00 C ATOM 27 C ALA A 2 16.526 -5.958 2.294 1.00 0.00 C ATOM 28 O ALA A 2 15.669 -6.638 1.764 1.00 0.00 O ATOM 29 CB ALA A 2 18.952 -5.655 1.708 1.00 0.00 C ATOM 0 H ALA A 2 18.158 -7.926 0.934 1.00 0.00 H new ATOM 0 HA ALA A 2 18.141 -6.455 3.574 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.922 -4.622 2.055 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.954 -6.058 1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.697 -5.690 0.649 1.00 0.00 H new ATOM 35 N LYS A 3 16.269 -4.746 2.711 1.00 0.00 N ATOM 36 CA LYS A 3 14.902 -4.170 2.541 1.00 0.00 C ATOM 37 C LYS A 3 14.994 -2.722 2.047 1.00 0.00 C ATOM 38 O LYS A 3 15.442 -1.842 2.755 1.00 0.00 O ATOM 39 CB LYS A 3 14.272 -4.223 3.935 1.00 0.00 C ATOM 40 CG LYS A 3 15.253 -3.655 4.964 1.00 0.00 C ATOM 41 CD LYS A 3 14.477 -2.953 6.083 1.00 0.00 C ATOM 42 CE LYS A 3 14.202 -1.500 5.687 1.00 0.00 C ATOM 43 NZ LYS A 3 13.282 -0.982 6.737 1.00 0.00 N ATOM 0 H LYS A 3 16.946 -4.130 3.162 1.00 0.00 H new ATOM 0 HA LYS A 3 14.312 -4.718 1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 3 13.344 -3.651 3.948 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.016 -5.251 4.191 1.00 0.00 H new ATOM 0 HG2 LYS A 3 15.864 -4.456 5.379 1.00 0.00 H new ATOM 0 HG3 LYS A 3 15.933 -2.952 4.483 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.537 -3.473 6.269 1.00 0.00 H new ATOM 0 HD3 LYS A 3 15.048 -2.985 7.011 1.00 0.00 H new ATOM 0 HE2 LYS A 3 15.124 -0.920 5.649 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.747 -1.440 4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.047 0.011 6.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.410 -1.549 6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.745 -1.045 7.666 1.00 0.00 H new ATOM 57 N LEU A 4 14.572 -2.469 0.838 1.00 0.00 N ATOM 58 CA LEU A 4 14.633 -1.077 0.303 1.00 0.00 C ATOM 59 C LEU A 4 13.439 -0.810 -0.620 1.00 0.00 C ATOM 60 O LEU A 4 13.463 0.089 -1.438 1.00 0.00 O ATOM 61 CB LEU A 4 15.945 -1.008 -0.482 1.00 0.00 C ATOM 62 CG LEU A 4 15.992 -2.148 -1.500 1.00 0.00 C ATOM 63 CD1 LEU A 4 15.973 -1.569 -2.917 1.00 0.00 C ATOM 64 CD2 LEU A 4 17.277 -2.955 -1.298 1.00 0.00 C ATOM 0 H LEU A 4 14.188 -3.164 0.198 1.00 0.00 H new ATOM 0 HA LEU A 4 14.594 -0.330 1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 4 16.026 -0.048 -0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.793 -1.080 0.199 1.00 0.00 H new ATOM 0 HG LEU A 4 15.127 -2.796 -1.361 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.007 -2.382 -3.643 1.00 0.00 H new ATOM 0 HD12 LEU A 4 15.060 -0.991 -3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.839 -0.922 -3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 4 17.313 -3.769 -2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 4 18.141 -2.305 -1.439 1.00 0.00 H new ATOM 0 HD23 LEU A 4 17.293 -3.367 -0.289 1.00 0.00 H new ATOM 76 N PHE A 5 12.394 -1.583 -0.494 1.00 0.00 N ATOM 77 CA PHE A 5 11.199 -1.372 -1.364 1.00 0.00 C ATOM 78 C PHE A 5 10.293 -0.290 -0.770 1.00 0.00 C ATOM 79 O PHE A 5 10.260 -0.083 0.428 1.00 0.00 O ATOM 80 CB PHE A 5 10.481 -2.722 -1.384 1.00 0.00 C ATOM 81 CG PHE A 5 10.228 -3.137 -2.814 1.00 0.00 C ATOM 82 CD1 PHE A 5 9.175 -2.559 -3.535 1.00 0.00 C ATOM 83 CD2 PHE A 5 11.046 -4.099 -3.419 1.00 0.00 C ATOM 84 CE1 PHE A 5 8.941 -2.943 -4.860 1.00 0.00 C ATOM 85 CE2 PHE A 5 10.812 -4.483 -4.744 1.00 0.00 C ATOM 86 CZ PHE A 5 9.760 -3.905 -5.465 1.00 0.00 C ATOM 0 H PHE A 5 12.315 -2.351 0.173 1.00 0.00 H new ATOM 0 HA PHE A 5 11.472 -1.040 -2.366 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.085 -3.475 -0.877 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.538 -2.652 -0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.544 -1.817 -3.068 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.858 -4.545 -2.863 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.129 -2.498 -5.416 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.443 -5.225 -5.211 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.580 -4.201 -6.488 1.00 0.00 H new ATOM 96 N LYS A 6 9.558 0.405 -1.597 1.00 0.00 N ATOM 97 CA LYS A 6 8.657 1.475 -1.076 1.00 0.00 C ATOM 98 C LYS A 6 7.253 1.335 -1.673 1.00 0.00 C ATOM 99 O LYS A 6 6.674 2.292 -2.145 1.00 0.00 O ATOM 100 CB LYS A 6 9.297 2.787 -1.530 1.00 0.00 C ATOM 101 CG LYS A 6 10.547 3.065 -0.695 1.00 0.00 C ATOM 102 CD LYS A 6 11.731 3.332 -1.626 1.00 0.00 C ATOM 103 CE LYS A 6 13.024 3.395 -0.810 1.00 0.00 C ATOM 104 NZ LYS A 6 14.074 3.808 -1.782 1.00 0.00 N ATOM 0 H LYS A 6 9.542 0.279 -2.609 1.00 0.00 H new ATOM 0 HA LYS A 6 8.546 1.423 0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.559 2.729 -2.586 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.586 3.606 -1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.380 3.924 -0.045 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.763 2.214 -0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.801 2.544 -2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.581 4.270 -2.161 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.940 4.111 0.008 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.257 2.428 -0.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.991 3.873 -1.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.136 3.105 -2.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.829 4.735 -2.185 1.00 0.00 H new ATOM 118 N LYS A 7 6.701 0.152 -1.654 1.00 0.00 N ATOM 119 CA LYS A 7 5.333 -0.040 -2.219 1.00 0.00 C ATOM 120 C LYS A 7 4.882 -1.489 -2.018 1.00 0.00 C ATOM 121 O LYS A 7 5.682 -2.368 -1.762 1.00 0.00 O ATOM 122 CB LYS A 7 5.464 0.281 -3.708 1.00 0.00 C ATOM 123 CG LYS A 7 4.138 0.843 -4.228 1.00 0.00 C ATOM 124 CD LYS A 7 3.918 0.375 -5.668 1.00 0.00 C ATOM 125 CE LYS A 7 2.422 0.396 -5.992 1.00 0.00 C ATOM 126 NZ LYS A 7 2.252 -0.601 -7.087 1.00 0.00 N ATOM 0 H LYS A 7 7.136 -0.688 -1.273 1.00 0.00 H new ATOM 0 HA LYS A 7 4.593 0.596 -1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.264 1.004 -3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.732 -0.618 -4.262 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.316 0.509 -3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.150 1.932 -4.186 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.459 1.022 -6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.315 -0.632 -5.798 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.825 0.130 -5.120 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.100 1.388 -6.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.251 -0.644 -7.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.827 -0.318 -7.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.560 -1.537 -6.755 1.00 0.00 H new ATOM 140 N ILE A 8 3.607 -1.747 -2.122 1.00 0.00 N ATOM 141 CA ILE A 8 3.112 -3.141 -1.923 1.00 0.00 C ATOM 142 C ILE A 8 2.254 -3.582 -3.112 1.00 0.00 C ATOM 143 O ILE A 8 2.457 -4.638 -3.678 1.00 0.00 O ATOM 144 CB ILE A 8 2.266 -3.078 -0.650 1.00 0.00 C ATOM 145 CG1 ILE A 8 2.995 -2.241 0.408 1.00 0.00 C ATOM 146 CG2 ILE A 8 2.041 -4.495 -0.116 1.00 0.00 C ATOM 147 CD1 ILE A 8 2.350 -2.459 1.778 1.00 0.00 C ATOM 0 H ILE A 8 2.888 -1.056 -2.335 1.00 0.00 H new ATOM 0 HA ILE A 8 3.928 -3.859 -1.842 1.00 0.00 H new ATOM 0 HB ILE A 8 1.304 -2.618 -0.876 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.048 -2.520 0.443 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.954 -1.185 0.141 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.438 -4.451 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.522 -5.089 -0.868 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.003 -4.956 0.110 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.872 -1.862 2.525 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.303 -2.157 1.739 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.414 -3.513 2.047 1.00 0.00 H new ATOM 159 N GLY A 9 1.291 -2.789 -3.488 1.00 0.00 N ATOM 160 CA GLY A 9 0.416 -3.171 -4.632 1.00 0.00 C ATOM 161 C GLY A 9 -0.745 -4.005 -4.109 1.00 0.00 C ATOM 162 O GLY A 9 -1.901 -3.726 -4.367 1.00 0.00 O ATOM 0 H GLY A 9 1.071 -1.893 -3.053 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.043 -2.279 -5.135 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.985 -3.738 -5.369 1.00 0.00 H new ATOM 166 N ILE A 10 -0.439 -5.018 -3.363 1.00 0.00 N ATOM 167 CA ILE A 10 -1.506 -5.886 -2.791 1.00 0.00 C ATOM 168 C ILE A 10 -2.151 -5.179 -1.607 1.00 0.00 C ATOM 169 O ILE A 10 -3.278 -5.446 -1.238 1.00 0.00 O ATOM 170 CB ILE A 10 -0.783 -7.150 -2.339 1.00 0.00 C ATOM 171 CG1 ILE A 10 -0.028 -7.754 -3.525 1.00 0.00 C ATOM 172 CG2 ILE A 10 -1.801 -8.161 -1.807 1.00 0.00 C ATOM 173 CD1 ILE A 10 -1.024 -8.345 -4.526 1.00 0.00 C ATOM 0 H ILE A 10 0.513 -5.290 -3.119 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.299 -6.111 -3.504 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.076 -6.902 -1.547 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.578 -6.989 -4.010 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.655 -8.529 -3.177 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.283 -9.064 -1.484 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.336 -7.728 -0.962 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.511 -8.412 -2.595 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.482 -8.774 -5.369 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.611 -9.123 -4.039 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.689 -7.559 -4.884 1.00 0.00 H new ATOM 185 N GLY A 11 -1.440 -4.265 -1.023 1.00 0.00 N ATOM 186 CA GLY A 11 -1.989 -3.507 0.133 1.00 0.00 C ATOM 187 C GLY A 11 -2.446 -2.135 -0.355 1.00 0.00 C ATOM 188 O GLY A 11 -3.182 -1.436 0.310 1.00 0.00 O ATOM 0 H GLY A 11 -0.492 -4.006 -1.297 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.825 -4.048 0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.231 -3.399 0.909 1.00 0.00 H new ATOM 192 N LYS A 12 -2.018 -1.756 -1.526 1.00 0.00 N ATOM 193 CA LYS A 12 -2.424 -0.437 -2.083 1.00 0.00 C ATOM 194 C LYS A 12 -3.944 -0.390 -2.236 1.00 0.00 C ATOM 195 O LYS A 12 -4.577 0.604 -1.943 1.00 0.00 O ATOM 196 CB LYS A 12 -1.740 -0.361 -3.447 1.00 0.00 C ATOM 197 CG LYS A 12 -2.272 0.847 -4.218 1.00 0.00 C ATOM 198 CD LYS A 12 -2.604 0.434 -5.653 1.00 0.00 C ATOM 199 CE LYS A 12 -3.233 1.620 -6.393 1.00 0.00 C ATOM 200 NZ LYS A 12 -2.606 1.621 -7.748 1.00 0.00 N ATOM 0 H LYS A 12 -1.401 -2.306 -2.124 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.140 0.398 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.661 -0.278 -3.320 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.926 -1.276 -4.010 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.162 1.241 -3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.530 1.645 -4.221 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.700 0.109 -6.168 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.291 -0.412 -5.650 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.315 1.511 -6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.039 2.557 -5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.991 2.408 -8.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.576 1.734 -7.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.813 0.721 -8.227 1.00 0.00 H new ATOM 214 N PHE A 13 -4.537 -1.463 -2.682 1.00 0.00 N ATOM 215 CA PHE A 13 -6.014 -1.482 -2.836 1.00 0.00 C ATOM 216 C PHE A 13 -6.653 -1.296 -1.472 1.00 0.00 C ATOM 217 O PHE A 13 -7.575 -0.526 -1.292 1.00 0.00 O ATOM 218 CB PHE A 13 -6.328 -2.864 -3.398 1.00 0.00 C ATOM 219 CG PHE A 13 -7.600 -2.799 -4.207 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.697 -1.909 -5.282 1.00 0.00 C ATOM 221 CD2 PHE A 13 -8.681 -3.628 -3.883 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.875 -1.846 -6.035 1.00 0.00 C ATOM 223 CE2 PHE A 13 -9.860 -3.565 -4.635 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.957 -2.675 -5.712 1.00 0.00 C ATOM 0 H PHE A 13 -4.061 -2.326 -2.946 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.391 -0.692 -3.485 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.504 -3.211 -4.022 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.437 -3.583 -2.586 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.862 -1.270 -5.531 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.605 -4.315 -3.054 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.950 -1.159 -6.865 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.695 -4.203 -4.385 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.866 -2.628 -6.293 1.00 0.00 H new ATOM 234 N LEU A 14 -6.146 -1.996 -0.511 1.00 0.00 N ATOM 235 CA LEU A 14 -6.684 -1.877 0.872 1.00 0.00 C ATOM 236 C LEU A 14 -6.490 -0.447 1.371 1.00 0.00 C ATOM 237 O LEU A 14 -7.125 -0.006 2.309 1.00 0.00 O ATOM 238 CB LEU A 14 -5.858 -2.859 1.705 1.00 0.00 C ATOM 239 CG LEU A 14 -6.425 -4.271 1.546 1.00 0.00 C ATOM 240 CD1 LEU A 14 -5.332 -5.206 1.024 1.00 0.00 C ATOM 241 CD2 LEU A 14 -6.918 -4.773 2.904 1.00 0.00 C ATOM 0 H LEU A 14 -5.374 -2.654 -0.618 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.749 -2.099 0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.816 -2.836 1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.875 -2.565 2.755 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.254 -4.253 0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.737 -6.212 0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.977 -4.847 0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.502 -5.226 1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.323 -5.779 2.795 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.087 -4.791 3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.696 -4.107 3.277 1.00 0.00 H new ATOM 253 N HIS A 15 -5.618 0.279 0.735 1.00 0.00 N ATOM 254 CA HIS A 15 -5.364 1.687 1.142 1.00 0.00 C ATOM 255 C HIS A 15 -6.399 2.604 0.486 1.00 0.00 C ATOM 256 O HIS A 15 -7.101 3.341 1.149 1.00 0.00 O ATOM 257 CB HIS A 15 -3.960 1.988 0.619 1.00 0.00 C ATOM 258 CG HIS A 15 -3.267 2.956 1.542 1.00 0.00 C ATOM 259 ND1 HIS A 15 -2.834 4.204 1.119 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.914 2.868 2.867 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.250 4.809 2.170 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.272 4.038 3.260 1.00 0.00 N ATOM 0 H HIS A 15 -5.064 -0.046 -0.058 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.438 1.842 2.218 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.384 1.066 0.546 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.019 2.408 -0.385 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.106 2.019 3.507 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.816 5.798 2.136 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.898 4.259 4.183 1.00 0.00 H new ATOM 270 N SER A 16 -6.508 2.550 -0.813 1.00 0.00 N ATOM 271 CA SER A 16 -7.509 3.405 -1.511 1.00 0.00 C ATOM 272 C SER A 16 -8.916 2.869 -1.248 1.00 0.00 C ATOM 273 O SER A 16 -9.905 3.500 -1.565 1.00 0.00 O ATOM 274 CB SER A 16 -7.157 3.299 -2.994 1.00 0.00 C ATOM 275 OG SER A 16 -7.780 4.363 -3.702 1.00 0.00 O ATOM 0 H SER A 16 -5.948 1.952 -1.420 1.00 0.00 H new ATOM 0 HA SER A 16 -7.490 4.439 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.076 3.342 -3.127 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.489 2.339 -3.391 1.00 0.00 H new ATOM 0 HG SER A 16 -7.555 4.299 -4.654 1.00 0.00 H new ATOM 281 N ALA A 17 -9.008 1.709 -0.659 1.00 0.00 N ATOM 282 CA ALA A 17 -10.343 1.122 -0.358 1.00 0.00 C ATOM 283 C ALA A 17 -10.907 1.757 0.914 1.00 0.00 C ATOM 284 O ALA A 17 -11.960 2.363 0.904 1.00 0.00 O ATOM 285 CB ALA A 17 -10.081 -0.369 -0.145 1.00 0.00 C ATOM 0 H ALA A 17 -8.212 1.140 -0.372 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.067 1.294 -1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.020 -0.874 0.082 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.649 -0.796 -1.050 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.387 -0.502 0.685 1.00 0.00 H new ATOM 291 N LYS A 18 -10.207 1.632 2.008 1.00 0.00 N ATOM 292 CA LYS A 18 -10.699 2.238 3.279 1.00 0.00 C ATOM 293 C LYS A 18 -10.579 3.763 3.206 1.00 0.00 C ATOM 294 O LYS A 18 -11.059 4.478 4.063 1.00 0.00 O ATOM 295 CB LYS A 18 -9.785 1.672 4.368 1.00 0.00 C ATOM 296 CG LYS A 18 -10.607 0.816 5.334 1.00 0.00 C ATOM 297 CD LYS A 18 -10.474 -0.659 4.947 1.00 0.00 C ATOM 298 CE LYS A 18 -9.956 -1.463 6.145 1.00 0.00 C ATOM 299 NZ LYS A 18 -10.859 -1.111 7.280 1.00 0.00 N ATOM 0 H LYS A 18 -9.317 1.138 2.078 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.747 2.009 3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.994 1.072 3.918 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.300 2.485 4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.261 0.968 6.356 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.654 1.118 5.304 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.440 -1.049 4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.791 -0.764 4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.982 -2.533 5.940 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.921 -1.207 6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.980 -1.939 7.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.442 -0.330 7.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.785 -0.818 6.909 1.00 0.00 H new ATOM 313 N LYS A 19 -9.943 4.260 2.183 1.00 0.00 N ATOM 314 CA LYS A 19 -9.788 5.736 2.040 1.00 0.00 C ATOM 315 C LYS A 19 -11.015 6.334 1.351 1.00 0.00 C ATOM 316 O LYS A 19 -11.796 7.044 1.953 1.00 0.00 O ATOM 317 CB LYS A 19 -8.548 5.920 1.166 1.00 0.00 C ATOM 318 CG LYS A 19 -7.321 6.134 2.051 1.00 0.00 C ATOM 319 CD LYS A 19 -6.074 6.251 1.173 1.00 0.00 C ATOM 320 CE LYS A 19 -5.259 7.472 1.604 1.00 0.00 C ATOM 321 NZ LYS A 19 -5.123 8.299 0.372 1.00 0.00 N ATOM 0 H LYS A 19 -9.522 3.707 1.437 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.689 6.234 3.005 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.404 5.044 0.534 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.683 6.774 0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.444 7.037 2.649 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.212 5.303 2.747 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.469 5.348 1.259 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.361 6.343 0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.764 8.024 2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.284 7.179 1.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.575 9.156 0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.632 7.750 -0.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.067 8.569 0.029 1.00 0.00 H new ATOM 335 N PHE A 20 -11.187 6.054 0.088 1.00 0.00 N ATOM 336 CA PHE A 20 -12.357 6.605 -0.648 1.00 0.00 C ATOM 337 C PHE A 20 -13.644 5.907 -0.200 1.00 0.00 C ATOM 338 O PHE A 20 -14.615 6.550 0.144 1.00 0.00 O ATOM 339 CB PHE A 20 -12.058 6.302 -2.114 1.00 0.00 C ATOM 340 CG PHE A 20 -12.689 7.358 -2.988 1.00 0.00 C ATOM 341 CD1 PHE A 20 -12.299 8.696 -2.857 1.00 0.00 C ATOM 342 CD2 PHE A 20 -13.662 7.001 -3.929 1.00 0.00 C ATOM 343 CE1 PHE A 20 -12.882 9.677 -3.669 1.00 0.00 C ATOM 344 CE2 PHE A 20 -14.245 7.982 -4.740 1.00 0.00 C ATOM 345 CZ PHE A 20 -13.855 9.320 -4.610 1.00 0.00 C ATOM 0 H PHE A 20 -10.565 5.466 -0.466 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.504 7.670 -0.468 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -10.981 6.276 -2.278 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.445 5.318 -2.379 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -11.549 8.972 -2.130 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.963 5.969 -4.029 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -12.581 10.709 -3.569 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.996 7.706 -5.466 1.00 0.00 H new ATOM 0 HZ PHE A 20 -14.305 10.077 -5.236 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.692 4.602 -0.186 1.00 0.00 N TER 358 NH2 A 21