USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 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+ -164:sc= -0.08 (180deg=-0.355) 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+ 145:sc= -0.102 (180deg=-0.813) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.193 X(o=-0.19,f=-0.075) USER MOD Single : A 16 SER OG : rot 180:sc= -0.407 USER MOD Single : A 18 LYS NZ :NH3+ -105:sc= -0.143 (180deg=-1.08) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.410 5.651 -15.688 1.00 0.00 N ATOM 2 CA LYS A 1 15.138 6.413 -15.538 1.00 0.00 C ATOM 3 C LYS A 1 13.942 5.522 -15.894 1.00 0.00 C ATOM 4 O LYS A 1 12.817 5.805 -15.533 1.00 0.00 O ATOM 5 CB LYS A 1 15.258 7.578 -16.520 1.00 0.00 C ATOM 6 CG LYS A 1 16.191 8.642 -15.938 1.00 0.00 C ATOM 7 CD LYS A 1 15.671 9.082 -14.568 1.00 0.00 C ATOM 8 CE LYS A 1 15.634 10.612 -14.505 1.00 0.00 C ATOM 9 NZ LYS A 1 14.201 10.953 -14.290 1.00 0.00 N ATOM 0 H1 LYS A 1 17.176 6.155 -15.197 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.298 4.703 -15.274 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.645 5.563 -16.697 1.00 0.00 H new ATOM 0 HA LYS A 1 14.979 6.759 -14.517 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.644 7.224 -17.476 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.275 8.007 -16.713 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.201 8.243 -15.845 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.247 9.499 -16.610 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.674 8.676 -14.398 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.314 8.690 -13.780 1.00 0.00 H new ATOM 0 HE2 LYS A 1 16.256 10.989 -13.693 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.011 11.054 -15.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.094 11.986 -14.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.635 10.587 -15.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.872 10.524 -13.402 1.00 0.00 H new ATOM 25 N ALA A 2 14.177 4.448 -16.598 1.00 0.00 N ATOM 26 CA ALA A 2 13.053 3.539 -16.973 1.00 0.00 C ATOM 27 C ALA A 2 13.071 2.284 -16.096 1.00 0.00 C ATOM 28 O ALA A 2 13.998 1.499 -16.137 1.00 0.00 O ATOM 29 CB ALA A 2 13.310 3.174 -18.435 1.00 0.00 C ATOM 0 H ALA A 2 15.097 4.160 -16.930 1.00 0.00 H new ATOM 0 HA ALA A 2 12.079 4.009 -16.835 1.00 0.00 H new ATOM 0 HB1 ALA A 2 12.524 2.505 -18.787 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.314 4.080 -19.041 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.276 2.676 -18.521 1.00 0.00 H new ATOM 35 N LYS A 3 12.054 2.089 -15.301 1.00 0.00 N ATOM 36 CA LYS A 3 12.015 0.885 -14.421 1.00 0.00 C ATOM 37 C LYS A 3 10.566 0.467 -14.158 1.00 0.00 C ATOM 38 O LYS A 3 9.783 1.223 -13.618 1.00 0.00 O ATOM 39 CB LYS A 3 12.685 1.325 -13.121 1.00 0.00 C ATOM 40 CG LYS A 3 14.203 1.330 -13.304 1.00 0.00 C ATOM 41 CD LYS A 3 14.874 0.861 -12.012 1.00 0.00 C ATOM 42 CE LYS A 3 15.777 1.973 -11.473 1.00 0.00 C ATOM 43 NZ LYS A 3 16.766 1.278 -10.603 1.00 0.00 N ATOM 0 H LYS A 3 11.249 2.710 -15.223 1.00 0.00 H new ATOM 0 HA LYS A 3 12.517 0.029 -14.872 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.339 2.320 -12.840 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.408 0.651 -12.311 1.00 0.00 H new ATOM 0 HG2 LYS A 3 14.483 0.676 -14.130 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.546 2.332 -13.561 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.118 0.600 -11.271 1.00 0.00 H new ATOM 0 HD3 LYS A 3 15.460 -0.039 -12.200 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.272 2.508 -12.284 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.204 2.709 -10.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 17.421 1.976 -10.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 16.267 0.783 -9.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.302 0.589 -11.168 1.00 0.00 H new ATOM 57 N LEU A 4 10.203 -0.731 -14.527 1.00 0.00 N ATOM 58 CA LEU A 4 8.804 -1.188 -14.287 1.00 0.00 C ATOM 59 C LEU A 4 8.800 -2.595 -13.683 1.00 0.00 C ATOM 60 O LEU A 4 7.786 -3.264 -13.654 1.00 0.00 O ATOM 61 CB LEU A 4 8.137 -1.190 -15.664 1.00 0.00 C ATOM 62 CG LEU A 4 8.803 -2.234 -16.560 1.00 0.00 C ATOM 63 CD1 LEU A 4 7.848 -2.620 -17.690 1.00 0.00 C ATOM 64 CD2 LEU A 4 10.085 -1.648 -17.156 1.00 0.00 C ATOM 0 H LEU A 4 10.812 -1.411 -14.983 1.00 0.00 H new ATOM 0 HA LEU A 4 8.278 -0.541 -13.585 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.074 -1.409 -15.563 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.217 -0.203 -16.119 1.00 0.00 H new ATOM 0 HG LEU A 4 9.045 -3.118 -15.971 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.323 -3.364 -18.329 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.933 -3.035 -17.267 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.607 -1.736 -18.280 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.562 -2.391 -17.795 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.841 -0.764 -17.746 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.766 -1.371 -16.352 1.00 0.00 H new ATOM 76 N PHE A 5 9.923 -3.050 -13.198 1.00 0.00 N ATOM 77 CA PHE A 5 9.976 -4.409 -12.595 1.00 0.00 C ATOM 78 C PHE A 5 9.703 -4.321 -11.091 1.00 0.00 C ATOM 79 O PHE A 5 10.188 -5.120 -10.313 1.00 0.00 O ATOM 80 CB PHE A 5 11.400 -4.893 -12.857 1.00 0.00 C ATOM 81 CG PHE A 5 11.437 -5.674 -14.150 1.00 0.00 C ATOM 82 CD1 PHE A 5 10.495 -6.682 -14.389 1.00 0.00 C ATOM 83 CD2 PHE A 5 12.415 -5.388 -15.111 1.00 0.00 C ATOM 84 CE1 PHE A 5 10.529 -7.403 -15.588 1.00 0.00 C ATOM 85 CE2 PHE A 5 12.448 -6.109 -16.311 1.00 0.00 C ATOM 86 CZ PHE A 5 11.506 -7.117 -16.549 1.00 0.00 C ATOM 0 H PHE A 5 10.805 -2.538 -13.194 1.00 0.00 H new ATOM 0 HA PHE A 5 9.232 -5.086 -13.015 1.00 0.00 H new ATOM 0 HB2 PHE A 5 12.080 -4.043 -12.914 1.00 0.00 H new ATOM 0 HB3 PHE A 5 11.740 -5.519 -12.032 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.742 -6.903 -13.647 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.143 -4.612 -14.927 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.802 -8.180 -15.772 1.00 0.00 H new ATOM 0 HE2 PHE A 5 13.201 -5.887 -17.053 1.00 0.00 H new ATOM 0 HZ PHE A 5 11.533 -7.674 -17.474 1.00 0.00 H new ATOM 96 N LYS A 6 8.932 -3.353 -10.679 1.00 0.00 N ATOM 97 CA LYS A 6 8.626 -3.205 -9.227 1.00 0.00 C ATOM 98 C LYS A 6 7.210 -2.653 -9.039 1.00 0.00 C ATOM 99 O LYS A 6 7.026 -1.540 -8.585 1.00 0.00 O ATOM 100 CB LYS A 6 9.657 -2.204 -8.706 1.00 0.00 C ATOM 101 CG LYS A 6 10.353 -2.779 -7.472 1.00 0.00 C ATOM 102 CD LYS A 6 11.824 -2.361 -7.477 1.00 0.00 C ATOM 103 CE LYS A 6 12.696 -3.571 -7.819 1.00 0.00 C ATOM 104 NZ LYS A 6 13.720 -3.623 -6.739 1.00 0.00 N ATOM 0 H LYS A 6 8.500 -2.656 -11.286 1.00 0.00 H new ATOM 0 HA LYS A 6 8.673 -4.156 -8.697 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.391 -1.986 -9.482 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.169 -1.262 -8.455 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.865 -2.421 -6.566 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.272 -3.866 -7.469 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.985 -1.566 -8.205 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.103 -1.962 -6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.106 -4.487 -7.849 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.160 -3.459 -8.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.357 -4.428 -6.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.270 -2.740 -6.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.249 -3.737 -5.819 1.00 0.00 H new ATOM 118 N LYS A 7 6.209 -3.414 -9.384 1.00 0.00 N ATOM 119 CA LYS A 7 4.812 -2.917 -9.223 1.00 0.00 C ATOM 120 C LYS A 7 3.891 -4.045 -8.743 1.00 0.00 C ATOM 121 O LYS A 7 4.093 -5.201 -9.056 1.00 0.00 O ATOM 122 CB LYS A 7 4.398 -2.443 -10.617 1.00 0.00 C ATOM 123 CG LYS A 7 3.397 -1.291 -10.489 1.00 0.00 C ATOM 124 CD LYS A 7 1.977 -1.855 -10.415 1.00 0.00 C ATOM 125 CE LYS A 7 1.089 -1.139 -11.437 1.00 0.00 C ATOM 126 NZ LYS A 7 1.631 -1.531 -12.771 1.00 0.00 N ATOM 0 H LYS A 7 6.296 -4.355 -9.769 1.00 0.00 H new ATOM 0 HA LYS A 7 4.743 -2.121 -8.482 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.274 -2.117 -11.177 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.952 -3.266 -11.175 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.614 -0.704 -9.596 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.489 -0.619 -11.342 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.989 -2.926 -10.615 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.574 -1.723 -9.411 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.047 -1.440 -11.332 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.124 -0.058 -11.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.849 -1.619 -13.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.298 -0.805 -13.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.124 -2.443 -12.691 1.00 0.00 H new ATOM 140 N ILE A 8 2.883 -3.714 -7.981 1.00 0.00 N ATOM 141 CA ILE A 8 1.950 -4.760 -7.476 1.00 0.00 C ATOM 142 C ILE A 8 0.506 -4.377 -7.819 1.00 0.00 C ATOM 143 O ILE A 8 -0.199 -5.109 -8.485 1.00 0.00 O ATOM 144 CB ILE A 8 2.159 -4.775 -5.959 1.00 0.00 C ATOM 145 CG1 ILE A 8 3.649 -4.598 -5.639 1.00 0.00 C ATOM 146 CG2 ILE A 8 1.671 -6.110 -5.395 1.00 0.00 C ATOM 147 CD1 ILE A 8 3.887 -4.778 -4.137 1.00 0.00 C ATOM 0 H ILE A 8 2.666 -2.762 -7.686 1.00 0.00 H new ATOM 0 HA ILE A 8 2.136 -5.738 -7.920 1.00 0.00 H new ATOM 0 HB ILE A 8 1.596 -3.958 -5.508 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.238 -5.324 -6.199 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.982 -3.608 -5.952 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.818 -6.124 -4.315 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.611 -6.234 -5.618 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.235 -6.925 -5.849 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.947 -4.651 -3.919 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.311 -4.035 -3.586 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.572 -5.777 -3.836 1.00 0.00 H new ATOM 159 N GLY A 9 0.067 -3.227 -7.383 1.00 0.00 N ATOM 160 CA GLY A 9 -1.324 -2.786 -7.697 1.00 0.00 C ATOM 161 C GLY A 9 -2.296 -3.285 -6.630 1.00 0.00 C ATOM 162 O GLY A 9 -3.276 -2.641 -6.316 1.00 0.00 O ATOM 0 H GLY A 9 0.612 -2.572 -6.822 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.363 -1.698 -7.753 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.621 -3.166 -8.674 1.00 0.00 H new ATOM 166 N ILE A 10 -2.030 -4.423 -6.073 1.00 0.00 N ATOM 167 CA ILE A 10 -2.938 -4.969 -5.023 1.00 0.00 C ATOM 168 C ILE A 10 -2.431 -4.580 -3.634 1.00 0.00 C ATOM 169 O ILE A 10 -3.066 -4.841 -2.631 1.00 0.00 O ATOM 170 CB ILE A 10 -2.889 -6.484 -5.208 1.00 0.00 C ATOM 171 CG1 ILE A 10 -3.031 -6.815 -6.695 1.00 0.00 C ATOM 172 CG2 ILE A 10 -4.037 -7.130 -4.429 1.00 0.00 C ATOM 173 CD1 ILE A 10 -2.798 -8.311 -6.912 1.00 0.00 C ATOM 0 H ILE A 10 -1.223 -5.006 -6.295 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.953 -4.581 -5.110 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.939 -6.868 -4.837 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.024 -6.537 -7.047 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.313 -6.237 -7.277 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.003 -8.211 -4.561 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.939 -6.890 -3.370 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.988 -6.749 -4.801 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.900 -8.545 -7.972 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.795 -8.575 -6.576 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.533 -8.880 -6.343 1.00 0.00 H new ATOM 185 N GLY A 11 -1.290 -3.957 -3.571 1.00 0.00 N ATOM 186 CA GLY A 11 -0.733 -3.547 -2.251 1.00 0.00 C ATOM 187 C GLY A 11 -1.558 -2.400 -1.676 1.00 0.00 C ATOM 188 O GLY A 11 -2.074 -2.473 -0.580 1.00 0.00 O ATOM 0 H GLY A 11 -0.716 -3.713 -4.378 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.741 -4.393 -1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.306 -3.238 -2.364 1.00 0.00 H new ATOM 192 N LYS A 12 -1.679 -1.345 -2.415 1.00 0.00 N ATOM 193 CA LYS A 12 -2.466 -0.173 -1.931 1.00 0.00 C ATOM 194 C LYS A 12 -3.960 -0.400 -2.168 1.00 0.00 C ATOM 195 O LYS A 12 -4.773 0.479 -1.964 1.00 0.00 O ATOM 196 CB LYS A 12 -1.967 1.012 -2.760 1.00 0.00 C ATOM 197 CG LYS A 12 -0.439 0.971 -2.841 1.00 0.00 C ATOM 198 CD LYS A 12 0.082 2.306 -3.375 1.00 0.00 C ATOM 199 CE LYS A 12 -0.642 2.651 -4.679 1.00 0.00 C ATOM 200 NZ LYS A 12 -0.309 4.080 -4.950 1.00 0.00 N ATOM 0 H LYS A 12 -1.267 -1.236 -3.341 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.337 -0.006 -0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.396 0.975 -3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.293 1.949 -2.308 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.018 0.773 -1.856 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.121 0.158 -3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.079 3.093 -2.638 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.157 2.246 -3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.310 2.009 -5.495 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.718 2.510 -4.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.772 4.384 -5.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.643 4.670 -4.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.721 4.184 -5.048 1.00 0.00 H new ATOM 214 N PHE A 13 -4.329 -1.578 -2.593 1.00 0.00 N ATOM 215 CA PHE A 13 -5.769 -1.865 -2.838 1.00 0.00 C ATOM 216 C PHE A 13 -6.567 -1.635 -1.563 1.00 0.00 C ATOM 217 O PHE A 13 -7.555 -0.929 -1.541 1.00 0.00 O ATOM 218 CB PHE A 13 -5.806 -3.340 -3.229 1.00 0.00 C ATOM 219 CG PHE A 13 -7.055 -3.625 -4.029 1.00 0.00 C ATOM 220 CD1 PHE A 13 -8.306 -3.595 -3.404 1.00 0.00 C ATOM 221 CD2 PHE A 13 -6.960 -3.922 -5.394 1.00 0.00 C ATOM 222 CE1 PHE A 13 -9.465 -3.863 -4.144 1.00 0.00 C ATOM 223 CE2 PHE A 13 -8.118 -4.191 -6.133 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.370 -4.159 -5.509 1.00 0.00 C ATOM 0 H PHE A 13 -3.694 -2.354 -2.781 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.200 -1.224 -3.607 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.922 -3.593 -3.815 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.785 -3.963 -2.335 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.378 -3.365 -2.351 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.994 -3.944 -5.876 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.431 -3.841 -3.662 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.045 -4.423 -7.185 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.263 -4.363 -6.081 1.00 0.00 H new ATOM 234 N LEU A 14 -6.130 -2.234 -0.504 1.00 0.00 N ATOM 235 CA LEU A 14 -6.836 -2.080 0.801 1.00 0.00 C ATOM 236 C LEU A 14 -6.659 -0.661 1.339 1.00 0.00 C ATOM 237 O LEU A 14 -7.365 -0.228 2.229 1.00 0.00 O ATOM 238 CB LEU A 14 -6.167 -3.094 1.729 1.00 0.00 C ATOM 239 CG LEU A 14 -6.460 -4.508 1.229 1.00 0.00 C ATOM 240 CD1 LEU A 14 -5.324 -5.445 1.643 1.00 0.00 C ATOM 241 CD2 LEU A 14 -7.775 -4.998 1.839 1.00 0.00 C ATOM 0 H LEU A 14 -5.305 -2.833 -0.478 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.909 -2.250 0.713 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.091 -2.922 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.537 -2.972 2.747 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.542 -4.500 0.142 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.535 -6.453 1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.387 -5.095 1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.239 -5.456 2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.987 -6.007 1.484 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.691 -5.006 2.926 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.585 -4.331 1.542 1.00 0.00 H new ATOM 253 N HIS A 15 -5.723 0.063 0.805 1.00 0.00 N ATOM 254 CA HIS A 15 -5.493 1.458 1.283 1.00 0.00 C ATOM 255 C HIS A 15 -6.484 2.410 0.615 1.00 0.00 C ATOM 256 O HIS A 15 -7.291 3.044 1.267 1.00 0.00 O ATOM 257 CB HIS A 15 -4.064 1.794 0.865 1.00 0.00 C ATOM 258 CG HIS A 15 -3.527 2.874 1.762 1.00 0.00 C ATOM 259 ND1 HIS A 15 -2.743 3.911 1.283 1.00 0.00 N ATOM 260 CD2 HIS A 15 -3.660 3.094 3.110 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.437 4.701 2.328 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.971 4.249 3.466 1.00 0.00 N ATOM 0 H HIS A 15 -5.103 -0.247 0.056 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.632 1.554 2.360 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.435 0.906 0.929 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.044 2.124 -0.174 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.215 2.466 3.791 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.833 5.593 2.256 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.891 4.662 4.395 1.00 0.00 H new ATOM 270 N SER A 16 -6.438 2.509 -0.685 1.00 0.00 N ATOM 271 CA SER A 16 -7.389 3.415 -1.389 1.00 0.00 C ATOM 272 C SER A 16 -8.824 2.948 -1.138 1.00 0.00 C ATOM 273 O SER A 16 -9.776 3.647 -1.419 1.00 0.00 O ATOM 274 CB SER A 16 -7.036 3.308 -2.875 1.00 0.00 C ATOM 275 OG SER A 16 -5.856 2.528 -3.029 1.00 0.00 O ATOM 0 H SER A 16 -5.787 2.005 -1.287 1.00 0.00 H new ATOM 0 HA SER A 16 -7.316 4.445 -1.039 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.860 2.852 -3.423 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.885 4.302 -3.296 1.00 0.00 H new ATOM 0 HG SER A 16 -5.632 2.459 -3.980 1.00 0.00 H new ATOM 281 N ALA A 17 -8.978 1.771 -0.600 1.00 0.00 N ATOM 282 CA ALA A 17 -10.342 1.245 -0.312 1.00 0.00 C ATOM 283 C ALA A 17 -10.899 1.908 0.951 1.00 0.00 C ATOM 284 O ALA A 17 -11.954 2.512 0.934 1.00 0.00 O ATOM 285 CB ALA A 17 -10.144 -0.255 -0.087 1.00 0.00 C ATOM 0 H ALA A 17 -8.213 1.146 -0.346 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.047 1.447 -1.118 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.105 -0.720 0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.719 -0.705 -0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.466 -0.411 0.752 1.00 0.00 H new ATOM 291 N LYS A 18 -10.195 1.804 2.046 1.00 0.00 N ATOM 292 CA LYS A 18 -10.684 2.432 3.308 1.00 0.00 C ATOM 293 C LYS A 18 -10.621 3.957 3.194 1.00 0.00 C ATOM 294 O LYS A 18 -11.090 4.676 4.054 1.00 0.00 O ATOM 295 CB LYS A 18 -9.734 1.934 4.399 1.00 0.00 C ATOM 296 CG LYS A 18 -10.320 2.262 5.772 1.00 0.00 C ATOM 297 CD LYS A 18 -10.986 1.014 6.355 1.00 0.00 C ATOM 298 CE LYS A 18 -12.110 1.431 7.306 1.00 0.00 C ATOM 299 NZ LYS A 18 -13.175 1.986 6.424 1.00 0.00 N ATOM 0 H LYS A 18 -9.304 1.313 2.122 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.720 2.170 3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.584 0.859 4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.757 2.403 4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.534 2.613 6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.048 3.069 5.685 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.386 0.394 5.553 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.250 0.411 6.887 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.477 0.580 7.881 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.764 2.175 8.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.182 3.023 6.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.988 1.712 5.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.099 1.611 6.718 1.00 0.00 H new ATOM 313 N LYS A 19 -10.047 4.451 2.135 1.00 0.00 N ATOM 314 CA LYS A 19 -9.952 5.928 1.954 1.00 0.00 C ATOM 315 C LYS A 19 -11.250 6.472 1.353 1.00 0.00 C ATOM 316 O LYS A 19 -11.986 7.199 1.988 1.00 0.00 O ATOM 317 CB LYS A 19 -8.790 6.132 0.982 1.00 0.00 C ATOM 318 CG LYS A 19 -7.992 7.372 1.389 1.00 0.00 C ATOM 319 CD LYS A 19 -8.380 8.548 0.490 1.00 0.00 C ATOM 320 CE LYS A 19 -8.002 9.861 1.178 1.00 0.00 C ATOM 321 NZ LYS A 19 -9.222 10.709 1.088 1.00 0.00 N ATOM 0 H LYS A 19 -9.638 3.896 1.384 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.794 6.450 2.898 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.143 5.255 0.983 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.168 6.248 -0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.189 7.618 2.432 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.924 7.173 1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.871 8.469 -0.471 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.451 8.527 0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.713 9.694 2.216 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.154 10.336 0.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.040 11.628 1.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.469 10.857 0.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.011 10.235 1.573 1.00 0.00 H new ATOM 335 N PHE A 20 -11.531 6.124 0.127 1.00 0.00 N ATOM 336 CA PHE A 20 -12.776 6.619 -0.525 1.00 0.00 C ATOM 337 C PHE A 20 -13.969 5.746 -0.127 1.00 0.00 C ATOM 338 O PHE A 20 -13.899 4.534 -0.176 1.00 0.00 O ATOM 339 CB PHE A 20 -12.502 6.507 -2.026 1.00 0.00 C ATOM 340 CG PHE A 20 -13.750 6.855 -2.798 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.690 5.860 -3.091 1.00 0.00 C ATOM 342 CD2 PHE A 20 -13.964 8.170 -3.227 1.00 0.00 C ATOM 343 CE1 PHE A 20 -15.845 6.181 -3.813 1.00 0.00 C ATOM 344 CE2 PHE A 20 -15.120 8.491 -3.947 1.00 0.00 C ATOM 345 CZ PHE A 20 -16.060 7.497 -4.242 1.00 0.00 C ATOM 0 H PHE A 20 -10.951 5.517 -0.452 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.022 7.639 -0.229 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.690 7.177 -2.308 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.181 5.495 -2.272 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.524 4.845 -2.760 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.237 8.937 -3.002 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.571 5.414 -4.039 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.287 9.506 -4.275 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.951 7.744 -4.800 1.00 0.00 H new HETATM 355 N NH2 A 21 -15.075 6.318 0.268 1.00 0.00 N TER 358 NH2 A 21