USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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+ 153:sc= 0 (180deg=-0.0199) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.00588) USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0125) 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 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.597 -1.426 -1.735 1.00 0.00 N ATOM 2 CA LYS A 1 -16.925 -2.303 -0.733 1.00 0.00 C ATOM 3 C LYS A 1 -15.633 -1.648 -0.236 1.00 0.00 C ATOM 4 O LYS A 1 -14.563 -1.891 -0.757 1.00 0.00 O ATOM 5 CB LYS A 1 -16.616 -3.597 -1.485 1.00 0.00 C ATOM 6 CG LYS A 1 -17.844 -4.509 -1.460 1.00 0.00 C ATOM 7 CD LYS A 1 -17.839 -5.336 -0.173 1.00 0.00 C ATOM 8 CE LYS A 1 -18.439 -6.716 -0.451 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.464 -7.398 0.873 1.00 0.00 N ATOM 0 H1 LYS A 1 -18.167 -2.010 -2.380 1.00 0.00 H new ATOM 0 H2 LYS A 1 -18.215 -0.748 -1.244 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.879 -0.908 -2.280 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.547 -2.480 0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.337 -3.374 -2.515 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.766 -4.102 -1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.754 -3.913 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.839 -5.168 -2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.821 -5.439 0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.413 -4.827 0.601 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -19.441 -6.633 -0.872 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.836 -7.271 -1.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.863 -8.352 0.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.496 -7.468 1.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.051 -6.850 1.535 1.00 0.00 H new ATOM 25 N LEU A 2 -15.724 -0.819 0.768 1.00 0.00 N ATOM 26 CA LEU A 2 -14.500 -0.152 1.296 1.00 0.00 C ATOM 27 C LEU A 2 -13.846 0.697 0.203 1.00 0.00 C ATOM 28 O LEU A 2 -13.522 0.214 -0.863 1.00 0.00 O ATOM 29 CB LEU A 2 -13.577 -1.297 1.713 1.00 0.00 C ATOM 30 CG LEU A 2 -14.370 -2.315 2.533 1.00 0.00 C ATOM 31 CD1 LEU A 2 -14.414 -3.650 1.789 1.00 0.00 C ATOM 32 CD2 LEU A 2 -13.694 -2.511 3.891 1.00 0.00 C ATOM 0 H LEU A 2 -16.592 -0.575 1.245 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.719 0.518 2.127 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.152 -1.776 0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.743 -0.911 2.299 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.386 -1.949 2.680 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.980 -4.375 2.375 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.895 -3.511 0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.399 -4.017 1.640 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.258 -3.237 4.477 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.678 -2.876 3.742 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.664 -1.560 4.423 1.00 0.00 H new ATOM 44 N LYS A 3 -13.653 1.961 0.462 1.00 0.00 N ATOM 45 CA LYS A 3 -13.025 2.846 -0.561 1.00 0.00 C ATOM 46 C LYS A 3 -11.498 2.744 -0.492 1.00 0.00 C ATOM 47 O LYS A 3 -10.788 3.405 -1.224 1.00 0.00 O ATOM 48 CB LYS A 3 -13.485 4.256 -0.194 1.00 0.00 C ATOM 49 CG LYS A 3 -14.470 4.764 -1.247 1.00 0.00 C ATOM 50 CD LYS A 3 -13.981 6.105 -1.795 1.00 0.00 C ATOM 51 CE LYS A 3 -14.325 6.207 -3.282 1.00 0.00 C ATOM 52 NZ LYS A 3 -13.229 5.478 -3.980 1.00 0.00 N ATOM 0 H LYS A 3 -13.903 2.420 1.338 1.00 0.00 H new ATOM 0 HA LYS A 3 -13.312 2.571 -1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.957 4.251 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.627 4.925 -0.132 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.560 4.039 -2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -15.461 4.878 -0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -14.445 6.925 -1.247 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.904 6.197 -1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.296 5.759 -3.495 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.376 7.247 -3.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.738 6.127 -4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.553 5.113 -3.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.629 4.685 -4.521 1.00 0.00 H new ATOM 66 N LEU A 4 -10.988 1.921 0.381 1.00 0.00 N ATOM 67 CA LEU A 4 -9.507 1.778 0.493 1.00 0.00 C ATOM 68 C LEU A 4 -9.006 0.695 -0.465 1.00 0.00 C ATOM 69 O LEU A 4 -7.920 0.173 -0.313 1.00 0.00 O ATOM 70 CB LEU A 4 -9.259 1.371 1.945 1.00 0.00 C ATOM 71 CG LEU A 4 -9.988 0.059 2.238 1.00 0.00 C ATOM 72 CD1 LEU A 4 -8.963 -1.055 2.463 1.00 0.00 C ATOM 73 CD2 LEU A 4 -10.846 0.225 3.494 1.00 0.00 C ATOM 0 H LEU A 4 -11.530 1.341 1.022 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.981 2.697 0.233 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.190 1.253 2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.610 2.153 2.618 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.626 -0.201 1.393 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.482 -1.990 2.672 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.350 -1.172 1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.325 -0.797 3.309 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.367 -0.709 3.705 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.208 0.484 4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.575 1.019 3.334 1.00 0.00 H new ATOM 85 N PHE A 5 -9.788 0.357 -1.454 1.00 0.00 N ATOM 86 CA PHE A 5 -9.353 -0.689 -2.424 1.00 0.00 C ATOM 87 C PHE A 5 -8.019 -0.298 -3.048 1.00 0.00 C ATOM 88 O PHE A 5 -7.252 -1.130 -3.491 1.00 0.00 O ATOM 89 CB PHE A 5 -10.448 -0.722 -3.488 1.00 0.00 C ATOM 90 CG PHE A 5 -10.961 -2.134 -3.640 1.00 0.00 C ATOM 91 CD1 PHE A 5 -10.058 -3.200 -3.726 1.00 0.00 C ATOM 92 CD2 PHE A 5 -12.338 -2.377 -3.698 1.00 0.00 C ATOM 93 CE1 PHE A 5 -10.532 -4.510 -3.869 1.00 0.00 C ATOM 94 CE2 PHE A 5 -12.812 -3.687 -3.841 1.00 0.00 C ATOM 95 CZ PHE A 5 -11.909 -4.754 -3.926 1.00 0.00 C ATOM 0 H PHE A 5 -10.708 0.759 -1.632 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.215 -1.661 -1.951 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.264 -0.056 -3.206 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.056 -0.362 -4.439 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.995 -3.012 -3.682 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.035 -1.555 -3.633 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.835 -5.332 -3.935 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.875 -3.875 -3.886 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.275 -5.764 -4.035 1.00 0.00 H new ATOM 105 N LYS A 6 -7.746 0.967 -3.084 1.00 0.00 N ATOM 106 CA LYS A 6 -6.465 1.442 -3.679 1.00 0.00 C ATOM 107 C LYS A 6 -5.348 1.397 -2.636 1.00 0.00 C ATOM 108 O LYS A 6 -4.192 1.615 -2.939 1.00 0.00 O ATOM 109 CB LYS A 6 -6.738 2.883 -4.110 1.00 0.00 C ATOM 110 CG LYS A 6 -6.822 3.777 -2.871 1.00 0.00 C ATOM 111 CD LYS A 6 -7.702 4.991 -3.174 1.00 0.00 C ATOM 112 CE LYS A 6 -7.656 5.964 -1.994 1.00 0.00 C ATOM 113 NZ LYS A 6 -6.449 6.803 -2.235 1.00 0.00 N ATOM 0 H LYS A 6 -8.355 1.702 -2.726 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.143 0.821 -4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.945 3.233 -4.771 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.670 2.935 -4.674 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.235 3.216 -2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.824 4.103 -2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.356 5.487 -4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.728 4.673 -3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.558 6.574 -1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.584 5.432 -1.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.052 7.110 -1.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.738 6.248 -2.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.713 7.638 -2.797 1.00 0.00 H new ATOM 127 N LYS A 7 -5.685 1.118 -1.410 1.00 0.00 N ATOM 128 CA LYS A 7 -4.644 1.063 -0.346 1.00 0.00 C ATOM 129 C LYS A 7 -3.900 -0.271 -0.401 1.00 0.00 C ATOM 130 O LYS A 7 -2.847 -0.434 0.184 1.00 0.00 O ATOM 131 CB LYS A 7 -5.415 1.203 0.966 1.00 0.00 C ATOM 132 CG LYS A 7 -4.432 1.452 2.109 1.00 0.00 C ATOM 133 CD LYS A 7 -4.901 2.649 2.940 1.00 0.00 C ATOM 134 CE LYS A 7 -3.687 3.450 3.415 1.00 0.00 C ATOM 135 NZ LYS A 7 -3.578 4.586 2.458 1.00 0.00 N ATOM 0 H LYS A 7 -6.637 0.925 -1.097 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.892 1.844 -0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.125 2.027 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.993 0.299 1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.360 0.565 2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.436 1.642 1.710 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.558 3.283 2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.481 2.305 3.797 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.824 3.806 4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.784 2.840 3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.767 5.182 2.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.442 4.217 1.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.449 5.153 2.492 1.00 0.00 H new ATOM 149 N ILE A 8 -4.437 -1.222 -1.106 1.00 0.00 N ATOM 150 CA ILE A 8 -3.764 -2.548 -1.212 1.00 0.00 C ATOM 151 C ILE A 8 -3.557 -2.917 -2.682 1.00 0.00 C ATOM 152 O ILE A 8 -2.930 -3.907 -3.005 1.00 0.00 O ATOM 153 CB ILE A 8 -4.714 -3.538 -0.542 1.00 0.00 C ATOM 154 CG1 ILE A 8 -5.249 -2.935 0.762 1.00 0.00 C ATOM 155 CG2 ILE A 8 -3.959 -4.835 -0.236 1.00 0.00 C ATOM 156 CD1 ILE A 8 -5.880 -4.036 1.620 1.00 0.00 C ATOM 0 H ILE A 8 -5.316 -1.141 -1.617 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.782 -2.548 -0.740 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.550 -3.751 -1.209 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.439 -2.453 1.310 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.988 -2.164 0.541 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.634 -5.545 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.581 -5.263 -1.164 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.124 -4.621 0.432 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.259 -3.603 2.546 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.701 -4.498 1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.129 -4.791 1.853 1.00 0.00 H new ATOM 168 N GLY A 9 -4.079 -2.124 -3.575 1.00 0.00 N ATOM 169 CA GLY A 9 -3.914 -2.420 -5.026 1.00 0.00 C ATOM 170 C GLY A 9 -2.638 -1.760 -5.533 1.00 0.00 C ATOM 171 O GLY A 9 -1.751 -2.404 -6.058 1.00 0.00 O ATOM 0 H GLY A 9 -4.614 -1.282 -3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.868 -3.497 -5.186 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.774 -2.051 -5.584 1.00 0.00 H new ATOM 175 N ILE A 10 -2.545 -0.479 -5.370 1.00 0.00 N ATOM 176 CA ILE A 10 -1.333 0.257 -5.830 1.00 0.00 C ATOM 177 C ILE A 10 -0.751 1.077 -4.677 1.00 0.00 C ATOM 178 O ILE A 10 0.142 1.880 -4.863 1.00 0.00 O ATOM 179 CB ILE A 10 -1.823 1.180 -6.945 1.00 0.00 C ATOM 180 CG1 ILE A 10 -2.749 0.403 -7.884 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.624 1.706 -7.736 1.00 0.00 C ATOM 182 CD1 ILE A 10 -4.151 1.015 -7.839 1.00 0.00 C ATOM 0 H ILE A 10 -3.261 0.102 -4.934 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.549 -0.416 -6.176 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.368 2.017 -6.508 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.360 0.432 -8.902 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.788 -0.645 -7.588 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.973 2.364 -8.531 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.036 2.261 -7.070 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.080 0.868 -8.171 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.811 0.462 -8.508 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.538 0.963 -6.822 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.104 2.057 -8.156 1.00 0.00 H new ATOM 194 N GLY A 11 -1.248 0.883 -3.487 1.00 0.00 N ATOM 195 CA GLY A 11 -0.719 1.654 -2.329 1.00 0.00 C ATOM 196 C GLY A 11 0.469 0.915 -1.727 1.00 0.00 C ATOM 197 O GLY A 11 1.327 1.498 -1.095 1.00 0.00 O ATOM 0 H GLY A 11 -1.996 0.225 -3.267 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.416 2.651 -2.650 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.499 1.784 -1.578 1.00 0.00 H new ATOM 201 N LYS A 12 0.526 -0.367 -1.924 1.00 0.00 N ATOM 202 CA LYS A 12 1.662 -1.156 -1.368 1.00 0.00 C ATOM 203 C LYS A 12 2.848 -1.124 -2.331 1.00 0.00 C ATOM 204 O LYS A 12 3.962 -1.452 -1.974 1.00 0.00 O ATOM 205 CB LYS A 12 1.125 -2.580 -1.198 1.00 0.00 C ATOM 206 CG LYS A 12 0.897 -3.225 -2.568 1.00 0.00 C ATOM 207 CD LYS A 12 1.274 -4.707 -2.500 1.00 0.00 C ATOM 208 CE LYS A 12 2.786 -4.861 -2.680 1.00 0.00 C ATOM 209 NZ LYS A 12 3.169 -5.980 -1.774 1.00 0.00 N ATOM 0 H LYS A 12 -0.164 -0.907 -2.446 1.00 0.00 H new ATOM 0 HA LYS A 12 2.019 -0.753 -0.421 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.831 -3.176 -0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.191 -2.560 -0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.146 -3.117 -2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.497 -2.720 -3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.967 -5.127 -1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.747 -5.263 -3.275 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.039 -5.087 -3.716 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.311 -3.943 -2.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.193 -6.146 -1.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.922 -5.734 -0.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.659 -6.843 -2.053 1.00 0.00 H new ATOM 223 N PHE A 13 2.617 -0.722 -3.547 1.00 0.00 N ATOM 224 CA PHE A 13 3.734 -0.660 -4.531 1.00 0.00 C ATOM 225 C PHE A 13 4.545 0.609 -4.301 1.00 0.00 C ATOM 226 O PHE A 13 5.707 0.696 -4.648 1.00 0.00 O ATOM 227 CB PHE A 13 3.068 -0.638 -5.905 1.00 0.00 C ATOM 228 CG PHE A 13 3.477 -1.870 -6.676 1.00 0.00 C ATOM 229 CD1 PHE A 13 4.825 -2.245 -6.731 1.00 0.00 C ATOM 230 CD2 PHE A 13 2.509 -2.638 -7.334 1.00 0.00 C ATOM 231 CE1 PHE A 13 5.205 -3.388 -7.444 1.00 0.00 C ATOM 232 CE2 PHE A 13 2.889 -3.781 -8.046 1.00 0.00 C ATOM 233 CZ PHE A 13 4.237 -4.157 -8.101 1.00 0.00 C ATOM 0 H PHE A 13 1.706 -0.434 -3.903 1.00 0.00 H new ATOM 0 HA PHE A 13 4.418 -1.504 -4.439 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.984 -0.606 -5.796 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.360 0.260 -6.450 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.572 -1.652 -6.223 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.469 -2.348 -7.292 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.245 -3.677 -7.487 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.142 -4.374 -8.554 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.530 -5.040 -8.650 1.00 0.00 H new ATOM 243 N LEU A 14 3.940 1.583 -3.698 1.00 0.00 N ATOM 244 CA LEU A 14 4.664 2.851 -3.413 1.00 0.00 C ATOM 245 C LEU A 14 5.526 2.657 -2.171 1.00 0.00 C ATOM 246 O LEU A 14 6.560 3.275 -2.001 1.00 0.00 O ATOM 247 CB LEU A 14 3.570 3.891 -3.170 1.00 0.00 C ATOM 248 CG LEU A 14 4.156 5.091 -2.426 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.821 6.375 -3.186 1.00 0.00 C ATOM 250 CD2 LEU A 14 3.556 5.157 -1.020 1.00 0.00 C ATOM 0 H LEU A 14 2.969 1.560 -3.387 1.00 0.00 H new ATOM 0 HA LEU A 14 5.324 3.161 -4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.143 4.213 -4.120 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.759 3.451 -2.589 1.00 0.00 H new ATOM 0 HG LEU A 14 5.238 4.985 -2.355 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.239 7.231 -2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.246 6.326 -4.188 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.739 6.484 -3.256 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.972 6.012 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.474 5.265 -1.091 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.794 4.241 -0.479 1.00 0.00 H new ATOM 262 N HIS A 15 5.106 1.776 -1.316 1.00 0.00 N ATOM 263 CA HIS A 15 5.880 1.490 -0.084 1.00 0.00 C ATOM 264 C HIS A 15 6.970 0.482 -0.409 1.00 0.00 C ATOM 265 O HIS A 15 8.092 0.577 0.048 1.00 0.00 O ATOM 266 CB HIS A 15 4.860 0.891 0.878 1.00 0.00 C ATOM 267 CG HIS A 15 5.213 1.272 2.288 1.00 0.00 C ATOM 268 ND1 HIS A 15 6.279 0.700 2.962 1.00 0.00 N ATOM 269 CD2 HIS A 15 4.653 2.169 3.164 1.00 0.00 C ATOM 270 CE1 HIS A 15 6.328 1.253 4.188 1.00 0.00 C ATOM 271 NE2 HIS A 15 5.359 2.155 4.364 1.00 0.00 N ATOM 0 H HIS A 15 4.248 1.234 -1.419 1.00 0.00 H new ATOM 0 HA HIS A 15 6.363 2.371 0.338 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.860 1.249 0.633 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.843 -0.194 0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.795 2.791 2.954 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.062 0.998 4.938 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.176 2.713 5.198 1.00 0.00 H new ATOM 279 N SER A 16 6.636 -0.475 -1.217 1.00 0.00 N ATOM 280 CA SER A 16 7.633 -1.507 -1.615 1.00 0.00 C ATOM 281 C SER A 16 8.799 -0.835 -2.339 1.00 0.00 C ATOM 282 O SER A 16 9.858 -1.406 -2.506 1.00 0.00 O ATOM 283 CB SER A 16 6.881 -2.448 -2.555 1.00 0.00 C ATOM 284 OG SER A 16 7.502 -3.727 -2.537 1.00 0.00 O ATOM 0 H SER A 16 5.708 -0.592 -1.625 1.00 0.00 H new ATOM 0 HA SER A 16 8.047 -2.044 -0.762 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.839 -2.533 -2.246 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.881 -2.045 -3.568 1.00 0.00 H new ATOM 0 HG SER A 16 7.020 -4.333 -3.138 1.00 0.00 H new ATOM 290 N ALA A 17 8.605 0.383 -2.754 1.00 0.00 N ATOM 291 CA ALA A 17 9.691 1.122 -3.456 1.00 0.00 C ATOM 292 C ALA A 17 10.483 1.932 -2.437 1.00 0.00 C ATOM 293 O ALA A 17 11.626 2.288 -2.648 1.00 0.00 O ATOM 294 CB ALA A 17 8.979 2.045 -4.445 1.00 0.00 C ATOM 0 H ALA A 17 7.735 0.903 -2.637 1.00 0.00 H new ATOM 0 HA ALA A 17 10.390 0.460 -3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.718 2.623 -5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.389 1.448 -5.140 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.322 2.723 -3.901 1.00 0.00 H new ATOM 300 N LYS A 18 9.875 2.210 -1.324 1.00 0.00 N ATOM 301 CA LYS A 18 10.570 2.986 -0.258 1.00 0.00 C ATOM 302 C LYS A 18 11.391 2.040 0.624 1.00 0.00 C ATOM 303 O LYS A 18 12.086 2.461 1.527 1.00 0.00 O ATOM 304 CB LYS A 18 9.446 3.636 0.550 1.00 0.00 C ATOM 305 CG LYS A 18 9.964 4.912 1.217 1.00 0.00 C ATOM 306 CD LYS A 18 9.861 6.081 0.235 1.00 0.00 C ATOM 307 CE LYS A 18 9.486 7.355 0.995 1.00 0.00 C ATOM 308 NZ LYS A 18 9.683 8.459 0.015 1.00 0.00 N ATOM 0 H LYS A 18 8.919 1.933 -1.101 1.00 0.00 H new ATOM 0 HA LYS A 18 11.261 3.726 -0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.605 3.870 -0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.080 2.942 1.306 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.385 5.126 2.115 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.999 4.777 1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.810 6.220 -0.282 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.111 5.865 -0.526 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.454 7.317 1.345 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.116 7.490 1.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.446 9.367 0.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.676 8.475 -0.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.066 8.307 -0.808 1.00 0.00 H new ATOM 322 N LYS A 19 11.310 0.762 0.367 1.00 0.00 N ATOM 323 CA LYS A 19 12.078 -0.222 1.186 1.00 0.00 C ATOM 324 C LYS A 19 12.876 -1.160 0.275 1.00 0.00 C ATOM 325 O LYS A 19 13.575 -2.042 0.734 1.00 0.00 O ATOM 326 CB LYS A 19 11.015 -1.007 1.959 1.00 0.00 C ATOM 327 CG LYS A 19 11.610 -1.526 3.271 1.00 0.00 C ATOM 328 CD LYS A 19 10.481 -1.940 4.219 1.00 0.00 C ATOM 329 CE LYS A 19 10.369 -3.467 4.244 1.00 0.00 C ATOM 330 NZ LYS A 19 9.939 -3.801 5.631 1.00 0.00 N ATOM 0 H LYS A 19 10.743 0.355 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 19 12.794 0.263 1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.156 -0.369 2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.655 -1.841 1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.263 -2.376 3.075 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.223 -0.753 3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.678 -1.563 5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.538 -1.501 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.645 -3.821 3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.323 -3.936 4.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.841 -4.832 5.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.651 -3.458 6.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.025 -3.347 5.830 1.00 0.00 H new ATOM 344 N PHE A 20 12.776 -0.975 -1.012 1.00 0.00 N ATOM 345 CA PHE A 20 13.527 -1.853 -1.955 1.00 0.00 C ATOM 346 C PHE A 20 13.594 -1.194 -3.334 1.00 0.00 C ATOM 347 O PHE A 20 14.615 -1.224 -3.992 1.00 0.00 O ATOM 348 CB PHE A 20 12.720 -3.151 -2.025 1.00 0.00 C ATOM 349 CG PHE A 20 13.201 -4.107 -0.960 1.00 0.00 C ATOM 350 CD1 PHE A 20 14.573 -4.340 -0.797 1.00 0.00 C ATOM 351 CD2 PHE A 20 12.277 -4.762 -0.136 1.00 0.00 C ATOM 352 CE1 PHE A 20 15.020 -5.228 0.188 1.00 0.00 C ATOM 353 CE2 PHE A 20 12.725 -5.650 0.850 1.00 0.00 C ATOM 354 CZ PHE A 20 14.096 -5.883 1.012 1.00 0.00 C ATOM 0 H PHE A 20 12.206 -0.253 -1.453 1.00 0.00 H new ATOM 0 HA PHE A 20 14.552 -2.031 -1.628 1.00 0.00 H new ATOM 0 HB2 PHE A 20 11.660 -2.939 -1.886 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.828 -3.605 -3.010 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.286 -3.834 -1.432 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.219 -4.582 -0.261 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.078 -5.408 0.313 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.013 -6.155 1.486 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.441 -6.568 1.772 1.00 0.00 H new HETATM 364 N NH2 A 21 12.533 -0.594 -3.802 1.00 0.00 N TER 367 NH2 A 21