USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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+ -113:sc= 0.11 (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 78:sc= 0.963 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 1.02 (180deg=0.933) 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 -15.553 -9.755 0.970 1.00 0.00 N ATOM 2 CA GLY A 1 -15.760 -8.377 1.383 1.00 0.00 C ATOM 3 C GLY A 1 -16.112 -7.492 0.185 1.00 0.00 C ATOM 4 O GLY A 1 -16.009 -7.926 -0.963 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.306 -10.353 1.365 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.574 -9.813 -0.068 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.630 -10.086 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.561 -8.331 2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.859 -7.999 1.866 1.00 0.00 H new ATOM 8 N LEU A 2 -16.521 -6.270 0.491 1.00 0.00 N ATOM 9 CA LEU A 2 -16.901 -5.326 -0.546 1.00 0.00 C ATOM 10 C LEU A 2 -15.672 -4.522 -0.972 1.00 0.00 C ATOM 11 O LEU A 2 -14.767 -4.291 -0.171 1.00 0.00 O ATOM 12 CB LEU A 2 -18.071 -4.459 -0.077 1.00 0.00 C ATOM 13 CG LEU A 2 -19.309 -5.213 0.415 1.00 0.00 C ATOM 14 CD1 LEU A 2 -20.369 -4.242 0.941 1.00 0.00 C ATOM 15 CD2 LEU A 2 -19.863 -6.130 -0.676 1.00 0.00 C ATOM 0 H LEU A 2 -16.598 -5.911 1.443 1.00 0.00 H new ATOM 0 HA LEU A 2 -17.259 -5.854 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.719 -3.813 0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -18.369 -3.809 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 2 -19.012 -5.849 1.249 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -21.238 -4.803 1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -19.957 -3.668 1.771 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -20.668 -3.562 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -20.742 -6.653 -0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -20.140 -5.534 -1.546 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -19.102 -6.857 -0.961 1.00 0.00 H new ATOM 27 N PHE A 3 -15.679 -4.115 -2.234 1.00 0.00 N ATOM 28 CA PHE A 3 -14.584 -3.324 -2.771 1.00 0.00 C ATOM 29 C PHE A 3 -14.448 -1.998 -2.021 1.00 0.00 C ATOM 30 O PHE A 3 -13.336 -1.541 -1.757 1.00 0.00 O ATOM 31 CB PHE A 3 -14.918 -3.037 -4.235 1.00 0.00 C ATOM 32 CG PHE A 3 -13.881 -2.168 -4.952 1.00 0.00 C ATOM 33 CD1 PHE A 3 -12.647 -2.669 -5.225 1.00 0.00 C ATOM 34 CD2 PHE A 3 -14.195 -0.895 -5.313 1.00 0.00 C ATOM 35 CE1 PHE A 3 -11.685 -1.863 -5.889 1.00 0.00 C ATOM 36 CE2 PHE A 3 -13.232 -0.089 -5.977 1.00 0.00 C ATOM 37 CZ PHE A 3 -11.998 -0.590 -6.250 1.00 0.00 C ATOM 0 H PHE A 3 -16.425 -4.318 -2.899 1.00 0.00 H new ATOM 0 HA PHE A 3 -13.645 -3.867 -2.667 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.014 -3.983 -4.767 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -15.888 -2.543 -4.285 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -12.399 -3.680 -4.937 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -15.175 -0.497 -5.095 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.705 -2.261 -6.107 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -13.480 0.922 -6.265 1.00 0.00 H new ATOM 0 HZ PHE A 3 -11.266 0.024 -6.754 1.00 0.00 H new ATOM 47 N GLY A 4 -15.593 -1.416 -1.700 1.00 0.00 N ATOM 48 CA GLY A 4 -15.615 -0.148 -0.990 1.00 0.00 C ATOM 49 C GLY A 4 -14.903 -0.263 0.360 1.00 0.00 C ATOM 50 O GLY A 4 -14.109 0.604 0.723 1.00 0.00 O ATOM 0 H GLY A 4 -16.513 -1.799 -1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.133 0.620 -1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.647 0.168 -0.835 1.00 0.00 H new ATOM 54 N LYS A 5 -15.212 -1.341 1.066 1.00 0.00 N ATOM 55 CA LYS A 5 -14.648 -1.557 2.387 1.00 0.00 C ATOM 56 C LYS A 5 -13.150 -1.842 2.256 1.00 0.00 C ATOM 57 O LYS A 5 -12.334 -1.215 2.928 1.00 0.00 O ATOM 58 CB LYS A 5 -15.420 -2.651 3.127 1.00 0.00 C ATOM 59 CG LYS A 5 -16.823 -2.172 3.505 1.00 0.00 C ATOM 60 CD LYS A 5 -17.616 -3.285 4.192 1.00 0.00 C ATOM 61 CE LYS A 5 -18.949 -2.759 4.727 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.671 -3.823 5.459 1.00 0.00 N ATOM 0 H LYS A 5 -15.846 -2.074 0.748 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.750 -0.659 2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -15.492 -3.539 2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -14.876 -2.940 4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.750 -1.310 4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -17.352 -1.843 2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.798 -4.096 3.486 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.030 -3.701 5.011 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.773 -1.910 5.388 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -19.562 -2.398 3.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.573 -3.448 5.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.856 -4.621 4.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.092 -4.149 6.259 1.00 0.00 H new ATOM 76 N LEU A 6 -12.835 -2.792 1.385 1.00 0.00 N ATOM 77 CA LEU A 6 -11.447 -3.116 1.102 1.00 0.00 C ATOM 78 C LEU A 6 -10.656 -1.821 0.903 1.00 0.00 C ATOM 79 O LEU A 6 -9.587 -1.648 1.485 1.00 0.00 O ATOM 80 CB LEU A 6 -11.354 -4.083 -0.080 1.00 0.00 C ATOM 81 CG LEU A 6 -11.674 -5.547 0.224 1.00 0.00 C ATOM 82 CD1 LEU A 6 -12.012 -6.312 -1.057 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.534 -6.208 1.002 1.00 0.00 C ATOM 0 H LEU A 6 -13.517 -3.346 0.867 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.997 -3.637 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.033 -3.738 -0.860 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.345 -4.030 -0.489 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.558 -5.578 0.860 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -12.236 -7.350 -0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.880 -5.857 -1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.162 -6.275 -1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.787 -7.248 1.205 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.619 -6.166 0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.383 -5.681 1.944 1.00 0.00 H new ATOM 95 N ILE A 7 -11.213 -0.946 0.079 1.00 0.00 N ATOM 96 CA ILE A 7 -10.507 0.260 -0.320 1.00 0.00 C ATOM 97 C ILE A 7 -10.335 1.171 0.897 1.00 0.00 C ATOM 98 O ILE A 7 -9.235 1.647 1.170 1.00 0.00 O ATOM 99 CB ILE A 7 -11.216 0.932 -1.497 1.00 0.00 C ATOM 100 CG1 ILE A 7 -10.967 0.166 -2.798 1.00 0.00 C ATOM 101 CG2 ILE A 7 -10.815 2.403 -1.611 1.00 0.00 C ATOM 102 CD1 ILE A 7 -9.612 0.542 -3.403 1.00 0.00 C ATOM 0 H ILE A 7 -12.145 -1.048 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.507 0.015 -0.679 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.289 0.905 -1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.999 -0.906 -2.605 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.762 0.385 -3.511 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.333 2.857 -2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.087 2.926 -0.694 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.738 2.476 -1.764 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.459 -0.016 -4.327 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.593 1.611 -3.617 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.818 0.299 -2.697 1.00 0.00 H new ATOM 114 N LYS A 8 -11.440 1.386 1.596 1.00 0.00 N ATOM 115 CA LYS A 8 -11.409 2.158 2.825 1.00 0.00 C ATOM 116 C LYS A 8 -10.228 1.699 3.682 1.00 0.00 C ATOM 117 O LYS A 8 -9.477 2.522 4.204 1.00 0.00 O ATOM 118 CB LYS A 8 -12.758 2.077 3.543 1.00 0.00 C ATOM 119 CG LYS A 8 -13.807 2.941 2.839 1.00 0.00 C ATOM 120 CD LYS A 8 -13.742 4.389 3.328 1.00 0.00 C ATOM 121 CE LYS A 8 -14.797 5.251 2.633 1.00 0.00 C ATOM 122 NZ LYS A 8 -14.715 6.652 3.103 1.00 0.00 N ATOM 0 H LYS A 8 -12.362 1.038 1.334 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.253 3.214 2.607 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.096 1.041 3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.645 2.406 4.576 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.646 2.910 1.761 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.801 2.535 3.024 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.896 4.419 4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.750 4.797 3.136 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.651 5.214 1.553 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.791 4.852 2.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.438 7.223 2.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.877 6.684 4.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.772 7.035 2.889 1.00 0.00 H new ATOM 136 N LYS A 9 -10.099 0.386 3.800 1.00 0.00 N ATOM 137 CA LYS A 9 -9.132 -0.193 4.717 1.00 0.00 C ATOM 138 C LYS A 9 -7.741 -0.141 4.082 1.00 0.00 C ATOM 139 O LYS A 9 -6.744 0.051 4.777 1.00 0.00 O ATOM 140 CB LYS A 9 -9.565 -1.599 5.136 1.00 0.00 C ATOM 141 CG LYS A 9 -10.856 -1.554 5.956 1.00 0.00 C ATOM 142 CD LYS A 9 -10.570 -1.171 7.408 1.00 0.00 C ATOM 143 CE LYS A 9 -11.833 -1.286 8.264 1.00 0.00 C ATOM 144 NZ LYS A 9 -11.554 -0.874 9.659 1.00 0.00 N ATOM 0 H LYS A 9 -10.649 -0.294 3.275 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.085 0.388 5.638 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.714 -2.217 4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.774 -2.067 5.722 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.546 -0.834 5.515 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.346 -2.527 5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.792 -1.819 7.812 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.189 -0.151 7.451 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.622 -0.661 7.845 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.198 -2.313 8.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.422 -0.958 10.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.817 -1.487 10.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.227 0.113 9.671 1.00 0.00 H new ATOM 158 N PHE A 10 -7.717 -0.315 2.769 1.00 0.00 N ATOM 159 CA PHE A 10 -6.465 -0.535 2.066 1.00 0.00 C ATOM 160 C PHE A 10 -6.450 0.208 0.729 1.00 0.00 C ATOM 161 O PHE A 10 -6.373 -0.412 -0.330 1.00 0.00 O ATOM 162 CB PHE A 10 -6.359 -2.038 1.801 1.00 0.00 C ATOM 163 CG PHE A 10 -6.535 -2.903 3.050 1.00 0.00 C ATOM 164 CD1 PHE A 10 -5.641 -2.813 4.072 1.00 0.00 C ATOM 165 CD2 PHE A 10 -7.585 -3.763 3.139 1.00 0.00 C ATOM 166 CE1 PHE A 10 -5.805 -3.616 5.231 1.00 0.00 C ATOM 167 CE2 PHE A 10 -7.748 -4.566 4.299 1.00 0.00 C ATOM 168 CZ PHE A 10 -6.855 -4.476 5.320 1.00 0.00 C ATOM 0 H PHE A 10 -8.545 -0.308 2.173 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.632 -0.168 2.665 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.113 -2.321 1.066 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.386 -2.251 1.358 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.807 -2.131 4.001 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.294 -3.835 2.328 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.096 -3.544 6.042 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.582 -5.249 4.370 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.979 -5.087 6.202 1.00 0.00 H new ATOM 178 N GLY A 11 -6.524 1.529 0.820 1.00 0.00 N ATOM 179 CA GLY A 11 -6.337 2.372 -0.348 1.00 0.00 C ATOM 180 C GLY A 11 -4.901 2.278 -0.867 1.00 0.00 C ATOM 181 O GLY A 11 -4.088 3.166 -0.618 1.00 0.00 O ATOM 0 H GLY A 11 -6.711 2.035 1.685 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.032 2.072 -1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.569 3.407 -0.095 1.00 0.00 H new ATOM 185 N ARG A 12 -4.633 1.195 -1.582 1.00 0.00 N ATOM 186 CA ARG A 12 -3.305 0.965 -2.125 1.00 0.00 C ATOM 187 C ARG A 12 -2.270 0.935 -0.999 1.00 0.00 C ATOM 188 O ARG A 12 -1.107 1.272 -1.212 1.00 0.00 O ATOM 189 CB ARG A 12 -2.925 2.055 -3.130 1.00 0.00 C ATOM 190 CG ARG A 12 -3.998 2.204 -4.210 1.00 0.00 C ATOM 191 CD ARG A 12 -3.499 3.083 -5.359 1.00 0.00 C ATOM 192 NE ARG A 12 -3.287 4.467 -4.883 1.00 0.00 N ATOM 193 CZ ARG A 12 -2.633 5.408 -5.576 1.00 0.00 C ATOM 194 NH1 ARG A 12 -2.246 5.165 -6.835 1.00 0.00 N ATOM 195 NH2 ARG A 12 -2.364 6.593 -5.009 1.00 0.00 N ATOM 0 H ARG A 12 -5.314 0.467 -1.798 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.317 0.003 -2.637 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.793 3.004 -2.610 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.969 1.810 -3.593 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.274 1.221 -4.592 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.897 2.641 -3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.568 2.680 -5.758 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.223 3.077 -6.173 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.663 4.721 -3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.449 4.263 -7.266 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.748 5.882 -7.363 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.657 6.778 -4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.866 7.310 -5.537 1.00 0.00 H new ATOM 209 N LYS A 13 -2.731 0.528 0.175 1.00 0.00 N ATOM 210 CA LYS A 13 -1.842 0.366 1.312 1.00 0.00 C ATOM 211 C LYS A 13 -1.013 -0.908 1.131 1.00 0.00 C ATOM 212 O LYS A 13 0.176 -0.928 1.444 1.00 0.00 O ATOM 213 CB LYS A 13 -2.635 0.403 2.621 1.00 0.00 C ATOM 214 CG LYS A 13 -3.266 1.779 2.840 1.00 0.00 C ATOM 215 CD LYS A 13 -2.264 2.749 3.468 1.00 0.00 C ATOM 216 CE LYS A 13 -2.920 4.100 3.764 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.938 5.033 4.359 1.00 0.00 N ATOM 0 H LYS A 13 -3.709 0.306 0.363 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.139 1.198 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.414 -0.359 2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.977 0.164 3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.616 2.178 1.888 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.139 1.684 3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.869 2.323 4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.419 2.891 2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.323 4.525 2.845 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.759 3.962 4.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.399 5.945 4.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.573 4.633 5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.151 5.178 3.695 1.00 0.00 H new ATOM 231 N ALA A 14 -1.674 -1.938 0.625 1.00 0.00 N ATOM 232 CA ALA A 14 -1.004 -3.199 0.358 1.00 0.00 C ATOM 233 C ALA A 14 0.082 -2.980 -0.697 1.00 0.00 C ATOM 234 O ALA A 14 1.160 -3.568 -0.616 1.00 0.00 O ATOM 235 CB ALA A 14 -2.035 -4.244 -0.073 1.00 0.00 C ATOM 0 H ALA A 14 -2.667 -1.925 0.393 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.518 -3.574 1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.532 -5.190 -0.273 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.767 -4.383 0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.542 -3.904 -0.976 1.00 0.00 H new ATOM 241 N ILE A 15 -0.240 -2.134 -1.666 1.00 0.00 N ATOM 242 CA ILE A 15 0.679 -1.861 -2.756 1.00 0.00 C ATOM 243 C ILE A 15 1.849 -1.023 -2.234 1.00 0.00 C ATOM 244 O ILE A 15 3.005 -1.303 -2.546 1.00 0.00 O ATOM 245 CB ILE A 15 -0.060 -1.218 -3.932 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.098 -2.179 -4.518 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.923 -0.721 -4.993 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.073 -1.439 -5.435 1.00 0.00 C ATOM 0 H ILE A 15 -1.125 -1.629 -1.718 1.00 0.00 H new ATOM 0 HA ILE A 15 1.098 -2.790 -3.142 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.600 -0.347 -3.561 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.594 -2.967 -5.077 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.648 -2.662 -3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.371 -0.269 -5.817 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.590 0.020 -4.553 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.510 -1.560 -5.367 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.800 -2.144 -5.838 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.593 -0.667 -4.867 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.522 -0.977 -6.255 1.00 0.00 H new ATOM 260 N SER A 16 1.506 -0.012 -1.450 1.00 0.00 N ATOM 261 CA SER A 16 2.512 0.878 -0.895 1.00 0.00 C ATOM 262 C SER A 16 3.497 0.084 -0.035 1.00 0.00 C ATOM 263 O SER A 16 4.703 0.319 -0.090 1.00 0.00 O ATOM 264 CB SER A 16 1.866 1.993 -0.071 1.00 0.00 C ATOM 265 OG SER A 16 1.138 2.908 -0.886 1.00 0.00 O ATOM 0 H SER A 16 0.546 0.211 -1.186 1.00 0.00 H new ATOM 0 HA SER A 16 3.053 1.340 -1.721 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.196 1.555 0.669 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.638 2.532 0.478 1.00 0.00 H new ATOM 0 HG SER A 16 0.274 2.514 -1.129 1.00 0.00 H new ATOM 271 N TYR A 17 2.946 -0.839 0.740 1.00 0.00 N ATOM 272 CA TYR A 17 3.758 -1.644 1.638 1.00 0.00 C ATOM 273 C TYR A 17 4.627 -2.629 0.854 1.00 0.00 C ATOM 274 O TYR A 17 5.756 -2.917 1.251 1.00 0.00 O ATOM 275 CB TYR A 17 2.772 -2.430 2.505 1.00 0.00 C ATOM 276 CG TYR A 17 3.441 -3.318 3.556 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.772 -2.797 4.790 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.712 -4.641 3.270 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.401 -3.633 5.779 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.341 -5.477 4.259 1.00 0.00 C ATOM 281 CZ TYR A 17 4.655 -4.932 5.465 1.00 0.00 C ATOM 282 OH TYR A 17 5.249 -5.722 6.399 1.00 0.00 O ATOM 0 H TYR A 17 1.948 -1.047 0.765 1.00 0.00 H new ATOM 0 HA TYR A 17 4.422 -1.012 2.228 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.106 -1.728 3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.152 -3.052 1.860 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.559 -1.762 5.014 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.452 -5.049 2.304 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.665 -3.238 6.749 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.559 -6.514 4.048 1.00 0.00 H new ATOM 0 HH TYR A 17 5.368 -6.625 6.036 1.00 0.00 H new ATOM 292 N ALA A 18 4.070 -3.118 -0.243 1.00 0.00 N ATOM 293 CA ALA A 18 4.788 -4.051 -1.095 1.00 0.00 C ATOM 294 C ALA A 18 5.994 -3.344 -1.716 1.00 0.00 C ATOM 295 O ALA A 18 7.085 -3.909 -1.779 1.00 0.00 O ATOM 296 CB ALA A 18 3.836 -4.615 -2.152 1.00 0.00 C ATOM 0 H ALA A 18 3.129 -2.886 -0.562 1.00 0.00 H new ATOM 0 HA ALA A 18 5.163 -4.892 -0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.375 -5.315 -2.791 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.012 -5.133 -1.661 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.442 -3.800 -2.759 1.00 0.00 H new ATOM 302 N VAL A 19 5.758 -2.117 -2.158 1.00 0.00 N ATOM 303 CA VAL A 19 6.799 -1.345 -2.813 1.00 0.00 C ATOM 304 C VAL A 19 7.860 -0.950 -1.784 1.00 0.00 C ATOM 305 O VAL A 19 9.057 -1.042 -2.053 1.00 0.00 O ATOM 306 CB VAL A 19 6.184 -0.140 -3.529 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.265 0.861 -3.943 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.357 -0.584 -4.738 1.00 0.00 C ATOM 0 H VAL A 19 4.861 -1.639 -2.075 1.00 0.00 H new ATOM 0 HA VAL A 19 7.294 -1.944 -3.577 1.00 0.00 H new ATOM 0 HB VAL A 19 5.514 0.360 -2.829 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.802 1.708 -4.450 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.793 1.213 -3.057 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.971 0.376 -4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.931 0.291 -5.229 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.997 -1.118 -5.440 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.553 -1.241 -4.407 1.00 0.00 H new ATOM 318 N LYS A 20 7.384 -0.520 -0.625 1.00 0.00 N ATOM 319 CA LYS A 20 8.276 -0.106 0.445 1.00 0.00 C ATOM 320 C LYS A 20 9.146 -1.292 0.866 1.00 0.00 C ATOM 321 O LYS A 20 10.348 -1.141 1.073 1.00 0.00 O ATOM 322 CB LYS A 20 7.481 0.513 1.596 1.00 0.00 C ATOM 323 CG LYS A 20 7.030 1.934 1.250 1.00 0.00 C ATOM 324 CD LYS A 20 8.094 2.959 1.646 1.00 0.00 C ATOM 325 CE LYS A 20 7.597 4.385 1.405 1.00 0.00 C ATOM 326 NZ LYS A 20 8.588 5.369 1.895 1.00 0.00 N ATOM 0 H LYS A 20 6.391 -0.449 -0.403 1.00 0.00 H new ATOM 0 HA LYS A 20 8.950 0.677 0.097 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.610 -0.105 1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.094 0.532 2.497 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.831 2.006 0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.095 2.158 1.764 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.352 2.833 2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.004 2.785 1.071 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.418 4.539 0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.645 4.535 1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.169 6.321 1.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.865 5.127 2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.427 5.351 1.281 1.00 0.00 H new ATOM 340 N LYS A 21 8.503 -2.445 0.979 1.00 0.00 N ATOM 341 CA LYS A 21 9.197 -3.651 1.400 1.00 0.00 C ATOM 342 C LYS A 21 10.276 -3.998 0.373 1.00 0.00 C ATOM 343 O LYS A 21 11.399 -4.341 0.738 1.00 0.00 O ATOM 344 CB LYS A 21 8.199 -4.783 1.651 1.00 0.00 C ATOM 345 CG LYS A 21 8.918 -6.056 2.102 1.00 0.00 C ATOM 346 CD LYS A 21 7.915 -7.153 2.463 1.00 0.00 C ATOM 347 CE LYS A 21 8.634 -8.448 2.848 1.00 0.00 C ATOM 348 NZ LYS A 21 7.652 -9.505 3.183 1.00 0.00 N ATOM 0 H LYS A 21 7.509 -2.570 0.786 1.00 0.00 H new ATOM 0 HA LYS A 21 9.703 -3.487 2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.481 -4.478 2.412 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.634 -4.983 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.576 -6.407 1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.548 -5.836 2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.289 -6.820 3.291 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.253 -7.338 1.617 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.267 -8.779 2.024 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.289 -8.268 3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.156 -10.377 3.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.066 -9.193 3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.044 -9.688 2.359 1.00 0.00 H new ATOM 362 N ALA A 22 9.897 -3.897 -0.893 1.00 0.00 N ATOM 363 CA ALA A 22 10.726 -4.421 -1.966 1.00 0.00 C ATOM 364 C ALA A 22 11.599 -3.295 -2.524 1.00 0.00 C ATOM 365 O ALA A 22 12.320 -3.490 -3.501 1.00 0.00 O ATOM 366 CB ALA A 22 9.835 -5.054 -3.037 1.00 0.00 C ATOM 0 H ALA A 22 9.028 -3.460 -1.200 1.00 0.00 H new ATOM 0 HA ALA A 22 11.391 -5.200 -1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.456 -5.447 -3.842 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.257 -5.866 -2.596 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.156 -4.301 -3.437 1.00 0.00 H new ATOM 372 N ARG A 23 11.506 -2.141 -1.879 1.00 0.00 N ATOM 373 CA ARG A 23 12.281 -0.986 -2.298 1.00 0.00 C ATOM 374 C ARG A 23 12.181 0.126 -1.251 1.00 0.00 C ATOM 375 O ARG A 23 11.307 0.988 -1.336 1.00 0.00 O ATOM 376 CB ARG A 23 11.790 -0.453 -3.646 1.00 0.00 C ATOM 377 CG ARG A 23 12.784 0.550 -4.233 1.00 0.00 C ATOM 378 CD ARG A 23 12.343 1.009 -5.625 1.00 0.00 C ATOM 379 NE ARG A 23 12.522 -0.089 -6.600 1.00 0.00 N ATOM 380 CZ ARG A 23 12.115 -0.034 -7.876 1.00 0.00 C ATOM 381 NH1 ARG A 23 11.567 1.091 -8.357 1.00 0.00 N ATOM 382 NH2 ARG A 23 12.256 -1.103 -8.671 1.00 0.00 N ATOM 0 H ARG A 23 10.906 -1.982 -1.070 1.00 0.00 H new ATOM 0 HA ARG A 23 13.319 -1.302 -2.402 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.651 -1.282 -4.340 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.818 0.024 -3.520 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.869 1.412 -3.572 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.773 0.095 -4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.298 1.318 -5.601 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.925 1.878 -5.932 1.00 0.00 H new ATOM 0 HE ARG A 23 12.984 -0.941 -6.282 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.460 1.905 -7.752 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.257 1.133 -9.328 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.673 -1.959 -8.305 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.946 -1.061 -9.642 1.00 0.00 H new ATOM 396 N GLY A 24 13.090 0.072 -0.289 1.00 0.00 N ATOM 397 CA GLY A 24 13.080 1.029 0.805 1.00 0.00 C ATOM 398 C GLY A 24 13.537 2.410 0.332 1.00 0.00 C ATOM 399 O GLY A 24 13.383 3.397 1.047 1.00 0.00 O ATOM 0 H GLY A 24 13.839 -0.619 -0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.076 1.098 1.223 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.734 0.680 1.604 1.00 0.00 H new ATOM 403 N LYS A 25 14.092 2.433 -0.872 1.00 0.00 N ATOM 404 CA LYS A 25 14.532 3.683 -1.468 1.00 0.00 C ATOM 405 C LYS A 25 13.310 4.523 -1.841 1.00 0.00 C ATOM 406 O LYS A 25 13.397 5.747 -1.933 1.00 0.00 O ATOM 407 CB LYS A 25 15.474 3.413 -2.643 1.00 0.00 C ATOM 408 CG LYS A 25 16.786 2.791 -2.161 1.00 0.00 C ATOM 409 CD LYS A 25 17.660 2.368 -3.345 1.00 0.00 C ATOM 410 CE LYS A 25 19.001 1.811 -2.865 1.00 0.00 C ATOM 411 NZ LYS A 25 19.837 1.409 -4.018 1.00 0.00 N ATOM 0 H LYS A 25 14.247 1.607 -1.450 1.00 0.00 H new ATOM 0 HA LYS A 25 15.112 4.264 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.990 2.745 -3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 25 15.681 4.345 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.327 3.508 -1.543 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.573 1.925 -1.534 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.139 1.614 -3.935 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.831 3.223 -3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.523 2.563 -2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.833 0.954 -2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.744 1.033 -3.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.343 0.676 -4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.012 2.235 -4.625 1.00 0.00 H new ATOM 425 N HIS A 26 12.197 3.833 -2.046 1.00 0.00 N ATOM 426 CA HIS A 26 10.970 4.496 -2.456 1.00 0.00 C ATOM 427 C HIS A 26 10.364 5.238 -1.262 1.00 0.00 C ATOM 428 O HIS A 26 10.369 4.724 -0.169 1.00 0.00 O ATOM 429 CB HIS A 26 9.999 3.497 -3.087 1.00 0.00 C ATOM 430 CG HIS A 26 8.730 4.124 -3.614 1.00 0.00 C ATOM 431 ND1 HIS A 26 8.644 4.703 -4.868 1.00 0.00 N ATOM 432 CD2 HIS A 26 7.497 4.255 -3.044 1.00 0.00 C ATOM 433 CE1 HIS A 26 7.411 5.160 -5.035 1.00 0.00 C ATOM 434 NE2 HIS A 26 6.703 4.881 -3.902 1.00 0.00 N ATOM 435 OXT HIS A 26 9.881 6.402 -1.551 1.00 0.00 O ATOM 0 H HIS A 26 12.119 2.822 -1.936 1.00 0.00 H new ATOM 0 HA HIS A 26 11.191 5.236 -3.225 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.504 2.981 -3.904 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.738 2.741 -2.346 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.216 3.908 -2.061 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.033 5.664 -5.912 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.723 5.116 -3.741 1.00 0.00 H new TER 444 HIS A 26