USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 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+ 151:sc= 0.00518 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.229) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -141:sc= -0.309 (180deg=-1.69) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.33) 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+ 135:sc= -0.382 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.514 2.167 5.647 1.00 0.00 N ATOM 2 CA LYS A 1 -16.891 1.788 4.255 1.00 0.00 C ATOM 3 C LYS A 1 -16.176 0.497 3.845 1.00 0.00 C ATOM 4 O LYS A 1 -15.587 -0.185 4.660 1.00 0.00 O ATOM 5 CB LYS A 1 -16.419 2.956 3.387 1.00 0.00 C ATOM 6 CG LYS A 1 -17.599 3.881 3.082 1.00 0.00 C ATOM 7 CD LYS A 1 -18.543 3.194 2.094 1.00 0.00 C ATOM 8 CE LYS A 1 -19.012 4.206 1.046 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.087 4.021 -0.107 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.569 3.200 5.752 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.167 1.715 6.319 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.543 1.850 5.842 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.961 1.606 4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.634 3.510 3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.989 2.581 2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.132 4.124 4.001 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -17.239 4.821 2.664 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.035 2.361 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.401 2.779 2.623 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.047 4.023 0.756 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.964 5.225 1.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.345 4.681 -0.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.110 4.208 0.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.159 3.044 -0.457 1.00 0.00 H new ATOM 25 N TRP A 2 -16.215 0.165 2.583 1.00 0.00 N ATOM 26 CA TRP A 2 -15.527 -1.074 2.113 1.00 0.00 C ATOM 27 C TRP A 2 -14.374 -0.695 1.193 1.00 0.00 C ATOM 28 O TRP A 2 -14.197 -1.239 0.123 1.00 0.00 O ATOM 29 CB TRP A 2 -16.583 -1.865 1.353 1.00 0.00 C ATOM 30 CG TRP A 2 -17.193 -1.008 0.292 1.00 0.00 C ATOM 31 CD1 TRP A 2 -18.232 -0.170 0.482 1.00 0.00 C ATOM 32 CD2 TRP A 2 -16.824 -0.892 -1.112 1.00 0.00 C ATOM 33 NE1 TRP A 2 -18.534 0.451 -0.717 1.00 0.00 N ATOM 34 CE2 TRP A 2 -17.692 0.038 -1.731 1.00 0.00 C ATOM 35 CE3 TRP A 2 -15.831 -1.498 -1.901 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -17.581 0.355 -3.085 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -15.715 -1.180 -3.265 1.00 0.00 C ATOM 38 CH2 TRP A 2 -16.589 -0.256 -3.855 1.00 0.00 C ATOM 0 H TRP A 2 -16.693 0.697 1.856 1.00 0.00 H new ATOM 0 HA TRP A 2 -15.113 -1.657 2.935 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -16.134 -2.751 0.904 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -17.354 -2.213 2.040 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -18.745 -0.009 1.418 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -19.286 1.130 -0.837 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.153 -2.212 -1.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.257 1.067 -3.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.948 -1.650 -3.862 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.495 -0.017 -4.904 1.00 0.00 H new ATOM 49 N LYS A 3 -13.597 0.246 1.617 1.00 0.00 N ATOM 50 CA LYS A 3 -12.436 0.714 0.805 1.00 0.00 C ATOM 51 C LYS A 3 -11.273 -0.284 0.885 1.00 0.00 C ATOM 52 O LYS A 3 -10.129 0.094 1.041 1.00 0.00 O ATOM 53 CB LYS A 3 -12.041 2.046 1.441 1.00 0.00 C ATOM 54 CG LYS A 3 -12.771 3.187 0.731 1.00 0.00 C ATOM 55 CD LYS A 3 -13.437 4.088 1.771 1.00 0.00 C ATOM 56 CE LYS A 3 -14.091 5.281 1.070 1.00 0.00 C ATOM 57 NZ LYS A 3 -14.673 6.101 2.169 1.00 0.00 N ATOM 0 H LYS A 3 -13.713 0.726 2.509 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.685 0.810 -0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.293 2.043 2.502 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.963 2.190 1.369 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.069 3.764 0.130 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.520 2.785 0.048 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -14.186 3.525 2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.698 4.437 2.492 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.360 5.851 0.496 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.861 4.955 0.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.333 6.798 1.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -15.182 5.482 2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.910 6.596 2.674 1.00 0.00 H new ATOM 71 N LEU A 4 -11.554 -1.551 0.770 1.00 0.00 N ATOM 72 CA LEU A 4 -10.466 -2.566 0.831 1.00 0.00 C ATOM 73 C LEU A 4 -9.391 -2.249 -0.203 1.00 0.00 C ATOM 74 O LEU A 4 -8.264 -1.932 0.123 1.00 0.00 O ATOM 75 CB LEU A 4 -11.153 -3.891 0.504 1.00 0.00 C ATOM 76 CG LEU A 4 -10.104 -4.988 0.342 1.00 0.00 C ATOM 77 CD1 LEU A 4 -9.132 -4.946 1.523 1.00 0.00 C ATOM 78 CD2 LEU A 4 -10.799 -6.351 0.303 1.00 0.00 C ATOM 0 H LEU A 4 -12.492 -1.929 0.636 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.971 -2.589 1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.850 -4.156 1.299 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.736 -3.793 -0.412 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.553 -4.831 -0.585 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.384 -5.730 1.406 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.639 -3.975 1.554 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.681 -5.104 2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.053 -7.137 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.348 -6.506 1.232 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.492 -6.382 -0.538 1.00 0.00 H new ATOM 90 N PHE A 5 -9.743 -2.330 -1.445 1.00 0.00 N ATOM 91 CA PHE A 5 -8.771 -2.036 -2.530 1.00 0.00 C ATOM 92 C PHE A 5 -8.082 -0.701 -2.269 1.00 0.00 C ATOM 93 O PHE A 5 -6.941 -0.491 -2.629 1.00 0.00 O ATOM 94 CB PHE A 5 -9.626 -1.968 -3.790 1.00 0.00 C ATOM 95 CG PHE A 5 -9.617 -3.309 -4.485 1.00 0.00 C ATOM 96 CD1 PHE A 5 -9.824 -4.481 -3.747 1.00 0.00 C ATOM 97 CD2 PHE A 5 -9.406 -3.381 -5.868 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.819 -5.724 -4.391 1.00 0.00 C ATOM 99 CE2 PHE A 5 -9.402 -4.626 -6.511 1.00 0.00 C ATOM 100 CZ PHE A 5 -9.608 -5.796 -5.772 1.00 0.00 C ATOM 0 H PHE A 5 -10.676 -2.591 -1.764 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.981 -2.783 -2.607 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.648 -1.688 -3.533 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.243 -1.198 -4.460 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.988 -4.426 -2.681 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.247 -2.478 -6.438 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.978 -6.628 -3.821 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.240 -4.682 -7.577 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.604 -6.755 -6.268 1.00 0.00 H new ATOM 110 N LYS A 6 -8.771 0.193 -1.636 1.00 0.00 N ATOM 111 CA LYS A 6 -8.173 1.524 -1.329 1.00 0.00 C ATOM 112 C LYS A 6 -7.217 1.401 -0.140 1.00 0.00 C ATOM 113 O LYS A 6 -6.627 2.369 0.298 1.00 0.00 O ATOM 114 CB LYS A 6 -9.359 2.420 -0.973 1.00 0.00 C ATOM 115 CG LYS A 6 -8.884 3.869 -0.839 1.00 0.00 C ATOM 116 CD LYS A 6 -10.051 4.818 -1.118 1.00 0.00 C ATOM 117 CE LYS A 6 -9.764 5.622 -2.387 1.00 0.00 C ATOM 118 NZ LYS A 6 -10.473 4.886 -3.470 1.00 0.00 N ATOM 0 H LYS A 6 -9.730 0.065 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.599 1.926 -2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.127 2.348 -1.743 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.812 2.087 -0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.492 4.043 0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.070 4.062 -1.538 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.974 4.251 -1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.196 5.491 -0.273 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.130 6.645 -2.299 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.694 5.682 -2.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.325 5.375 -4.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.099 3.918 -3.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.490 4.851 -3.257 1.00 0.00 H new ATOM 132 N LYS A 7 -7.063 0.217 0.386 1.00 0.00 N ATOM 133 CA LYS A 7 -6.147 0.029 1.546 1.00 0.00 C ATOM 134 C LYS A 7 -5.006 -0.918 1.170 1.00 0.00 C ATOM 135 O LYS A 7 -4.065 -1.102 1.916 1.00 0.00 O ATOM 136 CB LYS A 7 -7.020 -0.578 2.646 1.00 0.00 C ATOM 137 CG LYS A 7 -8.051 0.458 3.102 1.00 0.00 C ATOM 138 CD LYS A 7 -7.940 0.662 4.615 1.00 0.00 C ATOM 139 CE LYS A 7 -7.170 1.955 4.901 1.00 0.00 C ATOM 140 NZ LYS A 7 -5.751 1.636 4.578 1.00 0.00 N ATOM 0 H LYS A 7 -7.532 -0.629 0.062 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.686 0.963 1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.524 -1.471 2.275 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.401 -0.888 3.488 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.885 1.403 2.584 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.056 0.124 2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.934 0.712 5.060 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.429 -0.186 5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.539 2.778 4.289 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.280 2.258 5.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.126 2.087 5.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.612 0.606 4.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.523 1.992 3.628 1.00 0.00 H new ATOM 154 N ILE A 8 -5.079 -1.514 0.013 1.00 0.00 N ATOM 155 CA ILE A 8 -3.994 -2.443 -0.418 1.00 0.00 C ATOM 156 C ILE A 8 -2.657 -1.685 -0.464 1.00 0.00 C ATOM 157 O ILE A 8 -1.604 -2.250 -0.249 1.00 0.00 O ATOM 158 CB ILE A 8 -4.434 -2.934 -1.814 1.00 0.00 C ATOM 159 CG1 ILE A 8 -4.884 -4.395 -1.718 1.00 0.00 C ATOM 160 CG2 ILE A 8 -3.282 -2.835 -2.824 1.00 0.00 C ATOM 161 CD1 ILE A 8 -5.809 -4.574 -0.512 1.00 0.00 C ATOM 0 H ILE A 8 -5.842 -1.399 -0.654 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.844 -3.282 0.261 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.254 -2.302 -2.156 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.402 -4.686 -2.632 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.016 -5.047 -1.622 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.621 -3.188 -3.798 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.958 -1.797 -2.906 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.448 -3.450 -2.486 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.126 -5.615 -0.448 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.276 -4.300 0.399 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.684 -3.934 -0.627 1.00 0.00 H new ATOM 173 N GLY A 9 -2.699 -0.411 -0.741 1.00 0.00 N ATOM 174 CA GLY A 9 -1.439 0.385 -0.800 1.00 0.00 C ATOM 175 C GLY A 9 -0.858 0.519 0.607 1.00 0.00 C ATOM 176 O GLY A 9 -0.866 1.583 1.195 1.00 0.00 O ATOM 0 H GLY A 9 -3.553 0.115 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.719 -0.101 -1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.638 1.371 -1.219 1.00 0.00 H new ATOM 180 N ILE A 10 -0.360 -0.554 1.156 1.00 0.00 N ATOM 181 CA ILE A 10 0.212 -0.490 2.528 1.00 0.00 C ATOM 182 C ILE A 10 1.212 -1.624 2.734 1.00 0.00 C ATOM 183 O ILE A 10 2.278 -1.442 3.288 1.00 0.00 O ATOM 184 CB ILE A 10 -0.996 -0.653 3.444 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.539 -0.686 4.905 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.712 -1.958 3.097 1.00 0.00 C ATOM 187 CD1 ILE A 10 -1.419 0.252 5.735 1.00 0.00 C ATOM 0 H ILE A 10 -0.325 -1.472 0.713 1.00 0.00 H new ATOM 0 HA ILE A 10 0.753 0.436 2.721 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.676 0.187 3.306 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.603 -1.702 5.295 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.505 -0.382 4.978 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.578 -2.082 3.748 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.041 -1.928 2.058 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.029 -2.796 3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.095 0.229 6.775 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.332 1.268 5.350 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.458 -0.073 5.672 1.00 0.00 H new ATOM 199 N GLY A 11 0.875 -2.788 2.277 1.00 0.00 N ATOM 200 CA GLY A 11 1.800 -3.946 2.424 1.00 0.00 C ATOM 201 C GLY A 11 3.027 -3.699 1.564 1.00 0.00 C ATOM 202 O GLY A 11 4.152 -3.875 1.985 1.00 0.00 O ATOM 0 H GLY A 11 -0.005 -2.994 1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.088 -4.069 3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.304 -4.867 2.119 1.00 0.00 H new ATOM 206 N LYS A 12 2.804 -3.269 0.364 1.00 0.00 N ATOM 207 CA LYS A 12 3.942 -2.974 -0.550 1.00 0.00 C ATOM 208 C LYS A 12 4.539 -1.619 -0.179 1.00 0.00 C ATOM 209 O LYS A 12 5.633 -1.270 -0.575 1.00 0.00 O ATOM 210 CB LYS A 12 3.339 -2.941 -1.956 1.00 0.00 C ATOM 211 CG LYS A 12 2.862 -4.344 -2.340 1.00 0.00 C ATOM 212 CD LYS A 12 3.528 -4.772 -3.650 1.00 0.00 C ATOM 213 CE LYS A 12 3.940 -6.243 -3.558 1.00 0.00 C ATOM 214 NZ LYS A 12 2.823 -6.999 -4.192 1.00 0.00 N ATOM 0 H LYS A 12 1.878 -3.106 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 12 4.740 -3.714 -0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.505 -2.240 -1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.080 -2.588 -2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.106 -5.052 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.778 -4.353 -2.452 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.841 -4.628 -4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.402 -4.150 -3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.882 -6.422 -4.077 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.084 -6.548 -2.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.034 -8.017 -4.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.941 -6.815 -3.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.714 -6.693 -5.180 1.00 0.00 H new ATOM 228 N PHE A 13 3.830 -0.860 0.600 1.00 0.00 N ATOM 229 CA PHE A 13 4.360 0.461 1.019 1.00 0.00 C ATOM 230 C PHE A 13 5.682 0.255 1.736 1.00 0.00 C ATOM 231 O PHE A 13 6.508 1.143 1.819 1.00 0.00 O ATOM 232 CB PHE A 13 3.306 1.029 1.969 1.00 0.00 C ATOM 233 CG PHE A 13 2.700 2.275 1.371 1.00 0.00 C ATOM 234 CD1 PHE A 13 2.559 2.390 -0.017 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.277 3.316 2.206 1.00 0.00 C ATOM 236 CE1 PHE A 13 1.996 3.546 -0.571 1.00 0.00 C ATOM 237 CE2 PHE A 13 1.714 4.473 1.652 1.00 0.00 C ATOM 238 CZ PHE A 13 1.573 4.587 0.264 1.00 0.00 C ATOM 0 H PHE A 13 2.907 -1.096 0.965 1.00 0.00 H new ATOM 0 HA PHE A 13 4.541 1.136 0.182 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.529 0.287 2.151 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.759 1.260 2.933 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.885 1.586 -0.661 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.385 3.227 3.277 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.888 3.635 -1.642 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.389 5.277 2.296 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.138 5.478 -0.163 1.00 0.00 H new ATOM 248 N LEU A 14 5.894 -0.923 2.237 1.00 0.00 N ATOM 249 CA LEU A 14 7.175 -1.204 2.932 1.00 0.00 C ATOM 250 C LEU A 14 8.270 -1.388 1.897 1.00 0.00 C ATOM 251 O LEU A 14 9.431 -1.134 2.153 1.00 0.00 O ATOM 252 CB LEU A 14 6.939 -2.475 3.748 1.00 0.00 C ATOM 253 CG LEU A 14 7.025 -2.140 5.242 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.299 -0.818 5.522 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.372 -3.262 6.052 1.00 0.00 C ATOM 0 H LEU A 14 5.238 -1.703 2.196 1.00 0.00 H new ATOM 0 HA LEU A 14 7.490 -0.392 3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.961 -2.895 3.513 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.681 -3.230 3.489 1.00 0.00 H new ATOM 0 HG LEU A 14 8.072 -2.042 5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.364 -0.585 6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.765 -0.018 4.947 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.252 -0.910 5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.432 -3.026 7.114 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.326 -3.360 5.760 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.892 -4.200 5.859 1.00 0.00 H new ATOM 267 N HIS A 15 7.907 -1.774 0.712 1.00 0.00 N ATOM 268 CA HIS A 15 8.937 -1.905 -0.345 1.00 0.00 C ATOM 269 C HIS A 15 9.504 -0.514 -0.578 1.00 0.00 C ATOM 270 O HIS A 15 10.633 -0.342 -0.993 1.00 0.00 O ATOM 271 CB HIS A 15 8.222 -2.435 -1.590 1.00 0.00 C ATOM 272 CG HIS A 15 8.277 -3.938 -1.596 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.476 -4.632 -1.554 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.291 -4.892 -1.634 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.184 -5.945 -1.568 1.00 0.00 C ATOM 276 NE2 HIS A 15 7.866 -6.159 -1.616 1.00 0.00 N ATOM 0 H HIS A 15 6.953 -2.002 0.432 1.00 0.00 H new ATOM 0 HA HIS A 15 9.750 -2.582 -0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.185 -2.098 -1.599 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.693 -2.039 -2.490 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.231 -4.690 -1.672 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.925 -6.731 -1.543 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.385 -7.058 -1.635 1.00 0.00 H new ATOM 284 N SER A 16 8.723 0.485 -0.266 1.00 0.00 N ATOM 285 CA SER A 16 9.207 1.884 -0.415 1.00 0.00 C ATOM 286 C SER A 16 10.166 2.192 0.726 1.00 0.00 C ATOM 287 O SER A 16 11.188 2.825 0.545 1.00 0.00 O ATOM 288 CB SER A 16 7.957 2.759 -0.336 1.00 0.00 C ATOM 289 OG SER A 16 8.233 4.028 -0.914 1.00 0.00 O ATOM 0 H SER A 16 7.770 0.391 0.086 1.00 0.00 H new ATOM 0 HA SER A 16 9.740 2.055 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.130 2.280 -0.861 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.649 2.879 0.703 1.00 0.00 H new ATOM 0 HG SER A 16 7.432 4.591 -0.866 1.00 0.00 H new ATOM 295 N ALA A 17 9.858 1.718 1.895 1.00 0.00 N ATOM 296 CA ALA A 17 10.771 1.949 3.044 1.00 0.00 C ATOM 297 C ALA A 17 12.054 1.159 2.808 1.00 0.00 C ATOM 298 O ALA A 17 13.091 1.439 3.374 1.00 0.00 O ATOM 299 CB ALA A 17 10.026 1.431 4.274 1.00 0.00 C ATOM 0 H ALA A 17 9.016 1.182 2.106 1.00 0.00 H new ATOM 0 HA ALA A 17 11.041 2.997 3.172 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.645 1.571 5.160 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.093 1.981 4.393 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.808 0.370 4.148 1.00 0.00 H new ATOM 305 N LYS A 18 11.983 0.183 1.948 1.00 0.00 N ATOM 306 CA LYS A 18 13.184 -0.630 1.632 1.00 0.00 C ATOM 307 C LYS A 18 14.113 0.188 0.743 1.00 0.00 C ATOM 308 O LYS A 18 15.311 -0.009 0.714 1.00 0.00 O ATOM 309 CB LYS A 18 12.645 -1.848 0.885 1.00 0.00 C ATOM 310 CG LYS A 18 13.689 -2.961 0.903 1.00 0.00 C ATOM 311 CD LYS A 18 13.231 -4.074 1.848 1.00 0.00 C ATOM 312 CE LYS A 18 14.409 -4.523 2.715 1.00 0.00 C ATOM 313 NZ LYS A 18 14.571 -5.976 2.425 1.00 0.00 N ATOM 0 H LYS A 18 11.136 -0.087 1.447 1.00 0.00 H new ATOM 0 HA LYS A 18 13.751 -0.925 2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.722 -2.194 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.403 -1.579 -0.143 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.830 -3.358 -0.102 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.652 -2.566 1.228 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.416 -3.718 2.479 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.845 -4.917 1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.314 -3.968 2.468 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.208 -4.352 3.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.362 -6.356 2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.696 -6.480 2.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.768 -6.108 1.412 1.00 0.00 H new ATOM 327 N LYS A 19 13.554 1.120 0.034 1.00 0.00 N ATOM 328 CA LYS A 19 14.378 1.988 -0.848 1.00 0.00 C ATOM 329 C LYS A 19 15.090 3.030 0.004 1.00 0.00 C ATOM 330 O LYS A 19 16.054 3.644 -0.408 1.00 0.00 O ATOM 331 CB LYS A 19 13.382 2.644 -1.804 1.00 0.00 C ATOM 332 CG LYS A 19 12.498 1.565 -2.432 1.00 0.00 C ATOM 333 CD LYS A 19 12.128 1.974 -3.858 1.00 0.00 C ATOM 334 CE LYS A 19 13.346 1.802 -4.767 1.00 0.00 C ATOM 335 NZ LYS A 19 13.745 3.188 -5.139 1.00 0.00 N ATOM 0 H LYS A 19 12.554 1.321 0.026 1.00 0.00 H new ATOM 0 HA LYS A 19 15.144 1.438 -1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.767 3.367 -1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.914 3.193 -2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.023 0.610 -2.441 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.596 1.427 -1.836 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.301 1.364 -4.220 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.791 3.010 -3.875 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.154 1.283 -4.251 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.100 1.211 -5.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.777 3.287 -5.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.460 3.380 -6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.278 3.866 -4.504 1.00 0.00 H new ATOM 349 N PHE A 20 14.619 3.219 1.199 1.00 0.00 N ATOM 350 CA PHE A 20 15.255 4.208 2.111 1.00 0.00 C ATOM 351 C PHE A 20 15.815 3.501 3.348 1.00 0.00 C ATOM 352 O PHE A 20 15.750 2.293 3.458 1.00 0.00 O ATOM 353 CB PHE A 20 14.127 5.158 2.499 1.00 0.00 C ATOM 354 CG PHE A 20 13.608 5.838 1.257 1.00 0.00 C ATOM 355 CD1 PHE A 20 14.469 6.624 0.483 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.269 5.683 0.879 1.00 0.00 C ATOM 357 CE1 PHE A 20 13.992 7.257 -0.670 1.00 0.00 C ATOM 358 CE2 PHE A 20 11.791 6.317 -0.274 1.00 0.00 C ATOM 359 CZ PHE A 20 12.653 7.104 -1.048 1.00 0.00 C ATOM 0 H PHE A 20 13.814 2.728 1.589 1.00 0.00 H new ATOM 0 HA PHE A 20 16.089 4.732 1.643 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.324 4.608 2.990 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.488 5.900 3.211 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.502 6.742 0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.606 5.075 1.476 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.656 7.863 -1.268 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.758 6.199 -0.566 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.284 7.593 -1.937 1.00 0.00 H new HETATM 369 N NH2 A 21 16.364 4.211 4.294 1.00 0.00 N TER 372 NH2 A 21