USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 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= -0.0483 X(o=-0.048,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= -0.422 (180deg=-2.12!) USER MOD Single : A 19 LYS NZ :NH3+ -142:sc= -0.0953 (180deg=-0.808) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -18.939 4.365 -0.018 1.00 0.00 N ATOM 2 CA LYS A 1 -18.086 5.097 -0.999 1.00 0.00 C ATOM 3 C LYS A 1 -16.907 4.219 -1.429 1.00 0.00 C ATOM 4 O LYS A 1 -16.990 3.478 -2.388 1.00 0.00 O ATOM 5 CB LYS A 1 -17.593 6.341 -0.256 1.00 0.00 C ATOM 6 CG LYS A 1 -18.518 7.517 -0.573 1.00 0.00 C ATOM 7 CD LYS A 1 -18.361 7.903 -2.045 1.00 0.00 C ATOM 8 CE LYS A 1 -19.725 8.284 -2.624 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.633 7.946 -4.072 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.736 4.969 0.268 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.303 3.495 -0.456 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.373 4.120 0.819 1.00 0.00 H new ATOM 0 HA LYS A 1 -18.632 5.361 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.577 6.155 0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.571 6.576 -0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.553 7.246 -0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.276 8.367 0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.668 8.739 -2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.936 7.071 -2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.529 7.730 -2.139 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.935 9.344 -2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -20.532 8.179 -4.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.863 8.493 -4.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.439 6.930 -4.180 1.00 0.00 H new ATOM 25 N ALA A 2 -15.810 4.294 -0.725 1.00 0.00 N ATOM 26 CA ALA A 2 -14.630 3.461 -1.094 1.00 0.00 C ATOM 27 C ALA A 2 -14.056 2.783 0.151 1.00 0.00 C ATOM 28 O ALA A 2 -13.644 3.434 1.091 1.00 0.00 O ATOM 29 CB ALA A 2 -13.617 4.441 -1.685 1.00 0.00 C ATOM 0 H ALA A 2 -15.680 4.895 0.089 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.888 2.671 -1.799 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.718 3.900 -1.981 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.050 4.930 -2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.359 5.192 -0.938 1.00 0.00 H new ATOM 35 N LYS A 3 -14.026 1.480 0.166 1.00 0.00 N ATOM 36 CA LYS A 3 -13.478 0.761 1.350 1.00 0.00 C ATOM 37 C LYS A 3 -13.185 -0.697 0.990 1.00 0.00 C ATOM 38 O LYS A 3 -13.639 -1.614 1.645 1.00 0.00 O ATOM 39 CB LYS A 3 -14.581 0.848 2.405 1.00 0.00 C ATOM 40 CG LYS A 3 -14.080 0.248 3.718 1.00 0.00 C ATOM 41 CD LYS A 3 -14.943 0.762 4.870 1.00 0.00 C ATOM 42 CE LYS A 3 -14.040 1.281 5.989 1.00 0.00 C ATOM 43 NZ LYS A 3 -14.359 0.425 7.165 1.00 0.00 N ATOM 0 H LYS A 3 -14.357 0.881 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.542 1.192 1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.873 1.887 2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -15.468 0.314 2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.123 -0.840 3.674 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.037 0.519 3.881 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.600 1.558 4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.582 -0.037 5.245 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.988 1.202 5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.237 2.332 6.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.779 0.719 7.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -15.366 0.526 7.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.156 -0.569 6.936 1.00 0.00 H new ATOM 57 N LEU A 4 -12.427 -0.916 -0.049 1.00 0.00 N ATOM 58 CA LEU A 4 -12.100 -2.311 -0.456 1.00 0.00 C ATOM 59 C LEU A 4 -10.747 -2.347 -1.172 1.00 0.00 C ATOM 60 O LEU A 4 -10.597 -2.967 -2.206 1.00 0.00 O ATOM 61 CB LEU A 4 -13.228 -2.731 -1.403 1.00 0.00 C ATOM 62 CG LEU A 4 -13.528 -1.600 -2.391 1.00 0.00 C ATOM 63 CD1 LEU A 4 -12.384 -1.484 -3.399 1.00 0.00 C ATOM 64 CD2 LEU A 4 -14.829 -1.908 -3.136 1.00 0.00 C ATOM 0 H LEU A 4 -12.019 -0.187 -0.635 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.024 -2.983 0.399 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.943 -3.633 -1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.124 -2.973 -0.831 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.630 -0.661 -1.847 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.598 -0.679 -4.102 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.455 -1.268 -2.872 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.282 -2.423 -3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.044 -1.104 -3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.724 -2.847 -3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -15.647 -1.992 -2.420 1.00 0.00 H new ATOM 76 N PHE A 5 -9.759 -1.690 -0.626 1.00 0.00 N ATOM 77 CA PHE A 5 -8.419 -1.688 -1.265 1.00 0.00 C ATOM 78 C PHE A 5 -7.930 -3.120 -1.463 1.00 0.00 C ATOM 79 O PHE A 5 -7.717 -3.856 -0.519 1.00 0.00 O ATOM 80 CB PHE A 5 -7.525 -0.938 -0.279 1.00 0.00 C ATOM 81 CG PHE A 5 -8.184 0.362 0.123 1.00 0.00 C ATOM 82 CD1 PHE A 5 -9.097 0.982 -0.739 1.00 0.00 C ATOM 83 CD2 PHE A 5 -7.884 0.946 1.360 1.00 0.00 C ATOM 84 CE1 PHE A 5 -9.711 2.183 -0.364 1.00 0.00 C ATOM 85 CE2 PHE A 5 -8.497 2.148 1.734 1.00 0.00 C ATOM 86 CZ PHE A 5 -9.410 2.766 0.872 1.00 0.00 C ATOM 0 H PHE A 5 -9.826 -1.153 0.239 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.422 -1.221 -2.250 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.345 -1.553 0.603 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.554 -0.739 -0.733 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.328 0.533 -1.694 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.180 0.469 2.026 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.417 2.659 -1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.265 2.598 2.688 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.882 3.693 1.161 1.00 0.00 H new ATOM 96 N LYS A 6 -7.752 -3.519 -2.689 1.00 0.00 N ATOM 97 CA LYS A 6 -7.279 -4.902 -2.963 1.00 0.00 C ATOM 98 C LYS A 6 -6.092 -4.865 -3.925 1.00 0.00 C ATOM 99 O LYS A 6 -5.568 -5.887 -4.321 1.00 0.00 O ATOM 100 CB LYS A 6 -8.472 -5.605 -3.608 1.00 0.00 C ATOM 101 CG LYS A 6 -9.454 -6.043 -2.521 1.00 0.00 C ATOM 102 CD LYS A 6 -10.280 -7.225 -3.028 1.00 0.00 C ATOM 103 CE LYS A 6 -10.885 -7.973 -1.837 1.00 0.00 C ATOM 104 NZ LYS A 6 -12.327 -7.601 -1.843 1.00 0.00 N ATOM 0 H LYS A 6 -7.914 -2.945 -3.516 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.944 -5.415 -2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.966 -4.934 -4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.133 -6.471 -4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.912 -6.325 -1.618 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.110 -5.215 -2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.071 -6.872 -3.690 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.652 -7.897 -3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.755 -9.050 -1.940 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.406 -7.681 -0.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.811 -8.075 -1.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.420 -6.571 -1.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.758 -7.897 -2.742 1.00 0.00 H new ATOM 118 N LYS A 7 -5.661 -3.694 -4.301 1.00 0.00 N ATOM 119 CA LYS A 7 -4.503 -3.601 -5.234 1.00 0.00 C ATOM 120 C LYS A 7 -3.620 -2.412 -4.868 1.00 0.00 C ATOM 121 O LYS A 7 -3.175 -1.666 -5.716 1.00 0.00 O ATOM 122 CB LYS A 7 -5.118 -3.419 -6.621 1.00 0.00 C ATOM 123 CG LYS A 7 -4.364 -4.289 -7.629 1.00 0.00 C ATOM 124 CD LYS A 7 -4.767 -5.754 -7.441 1.00 0.00 C ATOM 125 CE LYS A 7 -4.313 -6.570 -8.654 1.00 0.00 C ATOM 126 NZ LYS A 7 -5.570 -7.092 -9.259 1.00 0.00 N ATOM 0 H LYS A 7 -6.057 -2.802 -4.005 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.867 -4.485 -5.190 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.172 -3.695 -6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.068 -2.372 -6.919 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.590 -3.966 -8.645 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.289 -4.176 -7.491 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.316 -6.152 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.848 -5.832 -7.321 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.761 -5.951 -9.362 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.650 -7.383 -8.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.341 -7.663 -10.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.070 -7.683 -8.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.178 -6.296 -9.538 1.00 0.00 H new ATOM 140 N ILE A 8 -3.361 -2.238 -3.605 1.00 0.00 N ATOM 141 CA ILE A 8 -2.497 -1.104 -3.165 1.00 0.00 C ATOM 142 C ILE A 8 -1.429 -1.594 -2.187 1.00 0.00 C ATOM 143 O ILE A 8 -0.561 -0.849 -1.774 1.00 0.00 O ATOM 144 CB ILE A 8 -3.443 -0.127 -2.478 1.00 0.00 C ATOM 145 CG1 ILE A 8 -4.656 0.113 -3.388 1.00 0.00 C ATOM 146 CG2 ILE A 8 -2.699 1.186 -2.214 1.00 0.00 C ATOM 147 CD1 ILE A 8 -5.272 1.489 -3.109 1.00 0.00 C ATOM 0 H ILE A 8 -3.710 -2.833 -2.853 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.971 -0.643 -4.001 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.788 -0.533 -1.527 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.353 0.049 -4.433 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.401 -0.666 -3.224 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.369 1.891 -1.722 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.839 0.994 -1.572 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.359 1.608 -3.160 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.131 1.643 -3.763 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.594 1.539 -2.069 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.530 2.265 -3.297 1.00 0.00 H new ATOM 159 N GLY A 9 -1.481 -2.843 -1.819 1.00 0.00 N ATOM 160 CA GLY A 9 -0.463 -3.385 -0.877 1.00 0.00 C ATOM 161 C GLY A 9 0.826 -3.655 -1.645 1.00 0.00 C ATOM 162 O GLY A 9 1.890 -3.795 -1.075 1.00 0.00 O ATOM 0 H GLY A 9 -2.185 -3.513 -2.130 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.280 -2.675 -0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.827 -4.303 -0.416 1.00 0.00 H new ATOM 166 N ILE A 10 0.735 -3.717 -2.940 1.00 0.00 N ATOM 167 CA ILE A 10 1.949 -3.964 -3.765 1.00 0.00 C ATOM 168 C ILE A 10 2.457 -2.642 -4.342 1.00 0.00 C ATOM 169 O ILE A 10 3.544 -2.561 -4.877 1.00 0.00 O ATOM 170 CB ILE A 10 1.487 -4.906 -4.876 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.823 -6.136 -4.250 1.00 0.00 C ATOM 172 CG2 ILE A 10 2.692 -5.344 -5.711 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.657 -7.227 -5.309 1.00 0.00 C ATOM 0 H ILE A 10 -0.131 -3.607 -3.467 1.00 0.00 H new ATOM 0 HA ILE A 10 2.769 -4.396 -3.191 1.00 0.00 H new ATOM 0 HB ILE A 10 0.773 -4.391 -5.518 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.429 -6.507 -3.423 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.149 -5.866 -3.837 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.361 -6.016 -6.503 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.166 -4.468 -6.153 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.408 -5.861 -5.073 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.184 -8.101 -4.860 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.033 -6.854 -6.121 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.635 -7.505 -5.701 1.00 0.00 H new ATOM 185 N GLY A 11 1.679 -1.603 -4.222 1.00 0.00 N ATOM 186 CA GLY A 11 2.116 -0.279 -4.746 1.00 0.00 C ATOM 187 C GLY A 11 3.012 0.386 -3.711 1.00 0.00 C ATOM 188 O GLY A 11 3.969 1.064 -4.033 1.00 0.00 O ATOM 0 H GLY A 11 0.758 -1.613 -3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.653 -0.404 -5.686 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.250 0.349 -4.955 1.00 0.00 H new ATOM 192 N LYS A 12 2.712 0.175 -2.468 1.00 0.00 N ATOM 193 CA LYS A 12 3.539 0.764 -1.383 1.00 0.00 C ATOM 194 C LYS A 12 4.834 -0.034 -1.252 1.00 0.00 C ATOM 195 O LYS A 12 5.867 0.488 -0.882 1.00 0.00 O ATOM 196 CB LYS A 12 2.688 0.623 -0.121 1.00 0.00 C ATOM 197 CG LYS A 12 2.952 1.807 0.807 1.00 0.00 C ATOM 198 CD LYS A 12 1.984 2.945 0.475 1.00 0.00 C ATOM 199 CE LYS A 12 2.271 4.143 1.386 1.00 0.00 C ATOM 200 NZ LYS A 12 1.346 3.978 2.542 1.00 0.00 N ATOM 0 H LYS A 12 1.921 -0.386 -2.151 1.00 0.00 H new ATOM 0 HA LYS A 12 3.811 1.803 -1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.631 0.583 -0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.925 -0.311 0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.828 1.502 1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.981 2.147 0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.092 3.235 -0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.955 2.612 0.608 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.311 4.151 1.711 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.091 5.085 0.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.483 4.762 3.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.363 3.980 2.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.545 3.076 3.020 1.00 0.00 H new ATOM 214 N PHE A 13 4.782 -1.300 -1.564 1.00 0.00 N ATOM 215 CA PHE A 13 6.004 -2.145 -1.472 1.00 0.00 C ATOM 216 C PHE A 13 7.167 -1.449 -2.158 1.00 0.00 C ATOM 217 O PHE A 13 8.121 -1.031 -1.533 1.00 0.00 O ATOM 218 CB PHE A 13 5.649 -3.434 -2.209 1.00 0.00 C ATOM 219 CG PHE A 13 6.734 -4.456 -1.981 1.00 0.00 C ATOM 220 CD1 PHE A 13 7.982 -4.300 -2.594 1.00 0.00 C ATOM 221 CD2 PHE A 13 6.494 -5.560 -1.154 1.00 0.00 C ATOM 222 CE1 PHE A 13 8.990 -5.247 -2.381 1.00 0.00 C ATOM 223 CE2 PHE A 13 7.501 -6.507 -0.941 1.00 0.00 C ATOM 224 CZ PHE A 13 8.750 -6.351 -1.554 1.00 0.00 C ATOM 0 H PHE A 13 3.943 -1.786 -1.880 1.00 0.00 H new ATOM 0 HA PHE A 13 6.302 -2.333 -0.441 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.692 -3.817 -1.854 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.537 -3.237 -3.275 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.167 -3.448 -3.232 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.531 -5.680 -0.680 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.953 -5.126 -2.855 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.315 -7.359 -0.304 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.528 -7.082 -1.389 1.00 0.00 H new ATOM 234 N LEU A 14 7.083 -1.318 -3.441 1.00 0.00 N ATOM 235 CA LEU A 14 8.174 -0.640 -4.191 1.00 0.00 C ATOM 236 C LEU A 14 8.485 0.695 -3.526 1.00 0.00 C ATOM 237 O LEU A 14 9.564 1.237 -3.654 1.00 0.00 O ATOM 238 CB LEU A 14 7.633 -0.439 -5.606 1.00 0.00 C ATOM 239 CG LEU A 14 7.144 -1.780 -6.156 1.00 0.00 C ATOM 240 CD1 LEU A 14 5.692 -1.646 -6.618 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.022 -2.193 -7.340 1.00 0.00 C ATOM 0 H LEU A 14 6.305 -1.650 -4.011 1.00 0.00 H new ATOM 0 HA LEU A 14 9.098 -1.218 -4.206 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.816 0.283 -5.596 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.411 -0.031 -6.251 1.00 0.00 H new ATOM 0 HG LEU A 14 7.205 -2.538 -5.375 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.345 -2.602 -7.010 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.068 -1.351 -5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.627 -0.889 -7.399 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.676 -3.149 -7.734 1.00 0.00 H new ATOM 0 HD22 LEU A 14 7.960 -1.435 -8.121 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.056 -2.290 -7.010 1.00 0.00 H new ATOM 253 N HIS A 15 7.545 1.213 -2.794 1.00 0.00 N ATOM 254 CA HIS A 15 7.772 2.499 -2.088 1.00 0.00 C ATOM 255 C HIS A 15 8.574 2.233 -0.824 1.00 0.00 C ATOM 256 O HIS A 15 9.589 2.851 -0.569 1.00 0.00 O ATOM 257 CB HIS A 15 6.372 3.013 -1.758 1.00 0.00 C ATOM 258 CG HIS A 15 6.370 4.516 -1.760 1.00 0.00 C ATOM 259 ND1 HIS A 15 6.009 5.258 -0.646 1.00 0.00 N ATOM 260 CD2 HIS A 15 6.679 5.431 -2.735 1.00 0.00 C ATOM 261 CE1 HIS A 15 6.108 6.558 -0.976 1.00 0.00 C ATOM 262 NE2 HIS A 15 6.512 6.720 -2.238 1.00 0.00 N ATOM 0 H HIS A 15 6.624 0.799 -2.653 1.00 0.00 H new ATOM 0 HA HIS A 15 8.331 3.226 -2.678 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.655 2.638 -2.488 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.058 2.641 -0.783 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.003 5.188 -3.736 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.887 7.372 -0.302 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.665 7.599 -2.732 1.00 0.00 H new ATOM 270 N SER A 16 8.139 1.290 -0.053 1.00 0.00 N ATOM 271 CA SER A 16 8.886 0.938 1.185 1.00 0.00 C ATOM 272 C SER A 16 10.198 0.270 0.784 1.00 0.00 C ATOM 273 O SER A 16 11.134 0.178 1.556 1.00 0.00 O ATOM 274 CB SER A 16 7.981 -0.035 1.942 1.00 0.00 C ATOM 275 OG SER A 16 7.021 0.701 2.692 1.00 0.00 O ATOM 0 H SER A 16 7.296 0.742 -0.222 1.00 0.00 H new ATOM 0 HA SER A 16 9.127 1.802 1.804 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.478 -0.702 1.241 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.576 -0.661 2.607 1.00 0.00 H new ATOM 0 HG SER A 16 6.438 0.080 3.177 1.00 0.00 H new ATOM 281 N ALA A 17 10.270 -0.172 -0.439 1.00 0.00 N ATOM 282 CA ALA A 17 11.515 -0.814 -0.936 1.00 0.00 C ATOM 283 C ALA A 17 12.535 0.269 -1.236 1.00 0.00 C ATOM 284 O ALA A 17 13.719 0.111 -1.015 1.00 0.00 O ATOM 285 CB ALA A 17 11.109 -1.543 -2.214 1.00 0.00 C ATOM 0 H ALA A 17 9.513 -0.115 -1.120 1.00 0.00 H new ATOM 0 HA ALA A 17 11.959 -1.501 -0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.979 -2.043 -2.640 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.342 -2.283 -1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.715 -0.825 -2.933 1.00 0.00 H new ATOM 291 N LYS A 18 12.072 1.384 -1.711 1.00 0.00 N ATOM 292 CA LYS A 18 13.005 2.502 -1.995 1.00 0.00 C ATOM 293 C LYS A 18 13.511 3.057 -0.667 1.00 0.00 C ATOM 294 O LYS A 18 14.482 3.783 -0.608 1.00 0.00 O ATOM 295 CB LYS A 18 12.178 3.544 -2.745 1.00 0.00 C ATOM 296 CG LYS A 18 13.038 4.782 -3.005 1.00 0.00 C ATOM 297 CD LYS A 18 12.541 5.494 -4.263 1.00 0.00 C ATOM 298 CE LYS A 18 12.988 6.956 -4.229 1.00 0.00 C ATOM 299 NZ LYS A 18 12.325 7.530 -3.025 1.00 0.00 N ATOM 0 H LYS A 18 11.090 1.571 -1.915 1.00 0.00 H new ATOM 0 HA LYS A 18 13.871 2.200 -2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.821 3.131 -3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.298 3.815 -2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.991 5.457 -2.150 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.082 4.493 -3.126 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.935 5.002 -5.152 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.454 5.436 -4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.073 7.036 -4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.687 7.483 -5.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.033 8.508 -3.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.488 6.961 -2.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.990 7.522 -2.225 1.00 0.00 H new ATOM 313 N LYS A 19 12.858 2.694 0.402 1.00 0.00 N ATOM 314 CA LYS A 19 13.294 3.170 1.743 1.00 0.00 C ATOM 315 C LYS A 19 14.500 2.354 2.192 1.00 0.00 C ATOM 316 O LYS A 19 15.389 2.839 2.863 1.00 0.00 O ATOM 317 CB LYS A 19 12.099 2.920 2.664 1.00 0.00 C ATOM 318 CG LYS A 19 11.924 4.107 3.612 1.00 0.00 C ATOM 319 CD LYS A 19 10.458 4.208 4.036 1.00 0.00 C ATOM 320 CE LYS A 19 9.795 5.379 3.308 1.00 0.00 C ATOM 321 NZ LYS A 19 10.422 6.597 3.892 1.00 0.00 N ATOM 0 H LYS A 19 12.039 2.086 0.404 1.00 0.00 H new ATOM 0 HA LYS A 19 13.586 4.220 1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.195 2.778 2.072 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.253 2.005 3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.560 3.983 4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.236 5.028 3.120 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.937 3.279 3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.389 4.351 5.114 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.966 5.324 2.233 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.716 5.379 3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.705 7.344 3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.816 6.370 4.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.184 6.929 3.267 1.00 0.00 H new ATOM 335 N PHE A 20 14.530 1.115 1.810 1.00 0.00 N ATOM 336 CA PHE A 20 15.669 0.234 2.185 1.00 0.00 C ATOM 337 C PHE A 20 16.411 -0.223 0.925 1.00 0.00 C ATOM 338 O PHE A 20 15.863 -0.926 0.100 1.00 0.00 O ATOM 339 CB PHE A 20 15.023 -0.956 2.892 1.00 0.00 C ATOM 340 CG PHE A 20 16.023 -1.600 3.825 1.00 0.00 C ATOM 341 CD1 PHE A 20 17.347 -1.801 3.409 1.00 0.00 C ATOM 342 CD2 PHE A 20 15.627 -1.995 5.108 1.00 0.00 C ATOM 343 CE1 PHE A 20 18.270 -2.395 4.277 1.00 0.00 C ATOM 344 CE2 PHE A 20 16.551 -2.590 5.975 1.00 0.00 C ATOM 345 CZ PHE A 20 17.873 -2.790 5.559 1.00 0.00 C ATOM 0 H PHE A 20 13.807 0.666 1.247 1.00 0.00 H new ATOM 0 HA PHE A 20 16.399 0.737 2.819 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.148 -0.627 3.453 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.676 -1.683 2.158 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.654 -1.497 2.419 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.608 -1.841 5.429 1.00 0.00 H new ATOM 0 HE1 PHE A 20 19.290 -2.549 3.957 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.244 -2.895 6.965 1.00 0.00 H new ATOM 0 HZ PHE A 20 18.586 -3.249 6.228 1.00 0.00 H new HETATM 355 N NH2 A 21 17.646 0.157 0.738 1.00 0.00 N TER 358 NH2 A 21