USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 Set 1.1: A 8 GLN :FLIP amide:sc= -1.17 F(o=-9.3!,f=-7.1) USER MOD Set 1.2: A 12 MET CE :methyl -106:sc= -5.91! (180deg=-10.6!) USER MOD Single : A 1 ARG N :NH3+ 132:sc= -0.158 (180deg=-1.79!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 175:sc= -1.43 (180deg=-1.54) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.588 F(o=-2.5,f=-0.59) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -0.13 (180deg=-0.51) USER MOD Single : A 15 LYS NZ :NH3+ -156:sc= -0.0521 (180deg=-0.698) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.437 9.197 2.332 1.00 15.00 N ATOM 2 CA ARG A 1 -5.838 8.765 0.960 1.00 15.00 C ATOM 3 C ARG A 1 -5.998 7.242 0.913 1.00 15.00 C ATOM 4 O ARG A 1 -5.972 6.577 1.930 1.00 15.00 O ATOM 5 CB ARG A 1 -4.699 9.219 0.044 1.00 15.00 C ATOM 6 CG ARG A 1 -3.398 8.520 0.448 1.00 15.00 C ATOM 7 CD ARG A 1 -2.219 9.200 -0.250 1.00 15.00 C ATOM 8 NE ARG A 1 -2.141 10.556 0.362 1.00 15.00 N ATOM 9 CZ ARG A 1 -1.191 10.834 1.212 1.00 15.00 C ATOM 10 NH1 ARG A 1 0.029 10.428 0.985 1.00 15.00 N ATOM 11 NH2 ARG A 1 -1.461 11.519 2.291 1.00 15.00 N ATOM 0 H1 ARG A 1 -4.634 9.854 2.268 1.00 15.00 H new ATOM 0 H2 ARG A 1 -6.238 9.673 2.794 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.160 8.365 2.891 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.793 9.194 0.656 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -4.940 8.987 -0.993 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -4.577 10.300 0.109 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -3.269 8.564 1.529 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -3.438 7.466 0.174 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -1.294 8.643 -0.096 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -2.379 9.261 -1.326 1.00 15.00 H new ATOM 0 HE ARG A 1 -2.830 11.267 0.117 1.00 15.00 H new ATOM 0 HH11 ARG A 1 0.240 9.893 0.143 1.00 15.00 H new ATOM 0 HH12 ARG A 1 0.771 10.646 1.650 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -2.414 11.836 2.469 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -0.719 11.737 2.956 1.00 15.00 H new ATOM 27 N GLN A 2 -6.174 6.686 -0.257 1.00 15.00 N ATOM 28 CA GLN A 2 -6.346 5.219 -0.364 1.00 15.00 C ATOM 29 C GLN A 2 -5.663 4.665 -1.609 1.00 15.00 C ATOM 30 O GLN A 2 -5.160 3.564 -1.599 1.00 15.00 O ATOM 31 CB GLN A 2 -7.838 5.013 -0.466 1.00 15.00 C ATOM 32 CG GLN A 2 -8.468 5.105 0.923 1.00 15.00 C ATOM 33 CD GLN A 2 -9.928 4.651 0.855 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.215 3.475 0.958 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.867 5.540 0.684 1.00 15.00 N ATOM 0 H GLN A 2 -6.205 7.192 -1.142 1.00 15.00 H new ATOM 0 HA GLN A 2 -5.901 4.704 0.488 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.274 5.765 -1.124 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.051 4.040 -0.908 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -7.915 4.482 1.626 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.412 6.129 1.292 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.625 6.527 0.598 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.843 5.248 0.637 1.00 15.00 H new ATOM 44 N ILE A 3 -5.637 5.397 -2.688 1.00 15.00 N ATOM 45 CA ILE A 3 -4.975 4.874 -3.904 1.00 15.00 C ATOM 46 C ILE A 3 -3.617 4.286 -3.514 1.00 15.00 C ATOM 47 O ILE A 3 -3.195 3.267 -4.024 1.00 15.00 O ATOM 48 CB ILE A 3 -4.848 6.065 -4.861 1.00 15.00 C ATOM 49 CG1 ILE A 3 -3.832 7.072 -4.316 1.00 15.00 C ATOM 50 CG2 ILE A 3 -6.212 6.741 -5.052 1.00 15.00 C ATOM 51 CD1 ILE A 3 -4.344 7.772 -3.051 1.00 15.00 C ATOM 0 H ILE A 3 -6.044 6.328 -2.776 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.535 4.075 -4.389 1.00 15.00 H new ATOM 0 HB ILE A 3 -4.500 5.702 -5.828 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -2.896 6.560 -4.094 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -3.614 7.818 -5.081 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -6.107 7.585 -5.734 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -6.919 6.023 -5.469 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.580 7.096 -4.089 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.593 8.478 -2.697 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -5.266 8.307 -3.279 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -4.537 7.029 -2.277 1.00 15.00 H new ATOM 63 N LYS A 4 -2.953 4.906 -2.575 1.00 15.00 N ATOM 64 CA LYS A 4 -1.658 4.378 -2.103 1.00 15.00 C ATOM 65 C LYS A 4 -1.891 3.081 -1.353 1.00 15.00 C ATOM 66 O LYS A 4 -1.101 2.171 -1.416 1.00 15.00 O ATOM 67 CB LYS A 4 -1.118 5.445 -1.156 1.00 15.00 C ATOM 68 CG LYS A 4 -0.183 6.359 -1.921 1.00 15.00 C ATOM 69 CD LYS A 4 -0.998 7.167 -2.908 1.00 15.00 C ATOM 70 CE LYS A 4 -0.127 8.259 -3.535 1.00 15.00 C ATOM 71 NZ LYS A 4 -0.326 9.457 -2.673 1.00 15.00 N ATOM 0 H LYS A 4 -3.262 5.763 -2.116 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.964 4.171 -2.918 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.940 6.020 -0.729 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.590 4.978 -0.325 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.344 7.021 -1.234 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.574 5.774 -2.444 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.394 6.514 -3.686 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -1.853 7.617 -2.404 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.921 7.961 -3.560 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -0.426 8.460 -4.564 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.304 10.221 -2.990 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -1.315 9.773 -2.740 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.107 9.215 -1.686 1.00 15.00 H new ATOM 85 N ILE A 5 -2.987 2.984 -0.659 1.00 15.00 N ATOM 86 CA ILE A 5 -3.294 1.739 0.084 1.00 15.00 C ATOM 87 C ILE A 5 -3.167 0.576 -0.883 1.00 15.00 C ATOM 88 O ILE A 5 -2.781 -0.521 -0.530 1.00 15.00 O ATOM 89 CB ILE A 5 -4.733 1.928 0.536 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.774 2.880 1.735 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.337 0.580 0.945 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.594 3.867 1.715 1.00 15.00 C ATOM 0 H ILE A 5 -3.687 3.721 -0.575 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.635 1.540 0.929 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.309 2.347 -0.289 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.713 3.434 1.728 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.751 2.303 2.659 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.368 0.726 1.267 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.316 -0.101 0.094 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.757 0.155 1.765 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.656 4.526 2.581 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.656 3.313 1.748 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.633 4.462 0.802 1.00 15.00 H new ATOM 104 N PHE A 6 -3.461 0.845 -2.121 1.00 15.00 N ATOM 105 CA PHE A 6 -3.329 -0.212 -3.162 1.00 15.00 C ATOM 106 C PHE A 6 -1.840 -0.456 -3.392 1.00 15.00 C ATOM 107 O PHE A 6 -1.394 -1.571 -3.576 1.00 15.00 O ATOM 108 CB PHE A 6 -3.997 0.358 -4.416 1.00 15.00 C ATOM 109 CG PHE A 6 -5.189 -0.493 -4.786 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.013 -1.842 -5.115 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.471 0.069 -4.800 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.118 -2.630 -5.457 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.576 -0.718 -5.141 1.00 15.00 C ATOM 114 CZ PHE A 6 -7.400 -2.068 -5.470 1.00 15.00 C ATOM 0 H PHE A 6 -3.787 1.750 -2.459 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.792 -1.159 -2.884 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.313 1.386 -4.237 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.285 0.382 -5.241 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -4.024 -2.275 -5.105 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.607 1.110 -4.548 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -5.982 -3.671 -5.711 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.565 -0.285 -5.151 1.00 15.00 H new ATOM 0 HZ PHE A 6 -8.253 -2.675 -5.734 1.00 15.00 H new ATOM 124 N PHE A 7 -1.068 0.597 -3.346 1.00 15.00 N ATOM 125 CA PHE A 7 0.405 0.467 -3.518 1.00 15.00 C ATOM 126 C PHE A 7 1.038 0.181 -2.163 1.00 15.00 C ATOM 127 O PHE A 7 1.764 -0.775 -2.008 1.00 15.00 O ATOM 128 CB PHE A 7 0.865 1.822 -4.060 1.00 15.00 C ATOM 129 CG PHE A 7 1.503 1.637 -5.418 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.526 0.696 -5.590 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.069 2.407 -6.505 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.115 0.526 -6.849 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.659 2.235 -7.763 1.00 15.00 C ATOM 134 CZ PHE A 7 2.681 1.295 -7.935 1.00 15.00 C ATOM 0 H PHE A 7 -1.400 1.550 -3.195 1.00 15.00 H new ATOM 0 HA PHE A 7 0.687 -0.343 -4.190 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.016 2.502 -4.136 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.577 2.277 -3.372 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.860 0.102 -4.752 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.280 3.133 -6.373 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.905 -0.199 -6.982 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.325 2.828 -8.601 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.135 1.163 -8.906 1.00 15.00 H new ATOM 144 N GLN A 8 0.750 0.992 -1.173 1.00 15.00 N ATOM 145 CA GLN A 8 1.305 0.756 0.193 1.00 15.00 C ATOM 146 C GLN A 8 1.181 -0.729 0.527 1.00 15.00 C ATOM 147 O GLN A 8 2.035 -1.311 1.157 1.00 15.00 O ATOM 148 CB GLN A 8 0.430 1.599 1.122 1.00 15.00 C ATOM 149 CG GLN A 8 0.645 3.085 0.819 1.00 15.00 C ATOM 150 CD GLN A 8 0.235 3.928 2.032 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.703 3.497 2.833 1.00 15.00 O flip ATOM 152 NE2 GLN A 8 0.777 4.993 2.253 1.00 15.00 N flip ATOM 0 H GLN A 8 0.150 1.812 -1.256 1.00 15.00 H new ATOM 0 HA GLN A 8 2.357 1.026 0.284 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.619 1.338 0.986 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.679 1.390 2.162 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.691 3.268 0.575 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.059 3.376 -0.052 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.510 5.332 1.629 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.499 5.548 3.062 1.00 15.00 H new ATOM 161 N ASN A 9 0.143 -1.356 0.044 1.00 15.00 N ATOM 162 CA ASN A 9 -0.031 -2.817 0.274 1.00 15.00 C ATOM 163 C ASN A 9 1.176 -3.564 -0.308 1.00 15.00 C ATOM 164 O ASN A 9 1.361 -4.745 -0.093 1.00 15.00 O ATOM 165 CB ASN A 9 -1.308 -3.187 -0.481 1.00 15.00 C ATOM 166 CG ASN A 9 -1.652 -4.655 -0.221 1.00 15.00 C ATOM 167 OD1 ASN A 9 -0.954 -5.590 -0.805 1.00 15.00 O flip ATOM 168 ND2 ASN A 9 -2.566 -4.954 0.521 1.00 15.00 N flip ATOM 0 H ASN A 9 -0.596 -0.915 -0.503 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.101 -3.076 1.330 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.130 -2.548 -0.159 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.172 -3.019 -1.549 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -3.112 -4.223 0.978 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -2.788 -5.936 0.687 1.00 15.00 H new ATOM 175 N ARG A 10 1.994 -2.866 -1.053 1.00 15.00 N ATOM 176 CA ARG A 10 3.193 -3.492 -1.672 1.00 15.00 C ATOM 177 C ARG A 10 4.447 -2.670 -1.346 1.00 15.00 C ATOM 178 O ARG A 10 5.537 -2.982 -1.783 1.00 15.00 O ATOM 179 CB ARG A 10 2.929 -3.447 -3.171 1.00 15.00 C ATOM 180 CG ARG A 10 1.553 -4.031 -3.464 1.00 15.00 C ATOM 181 CD ARG A 10 1.572 -5.545 -3.216 1.00 15.00 C ATOM 182 NE ARG A 10 0.222 -6.049 -3.584 1.00 15.00 N ATOM 183 CZ ARG A 10 -0.405 -5.589 -4.637 1.00 15.00 C ATOM 184 NH1 ARG A 10 -0.040 -5.970 -5.831 1.00 15.00 N ATOM 185 NH2 ARG A 10 -1.394 -4.750 -4.494 1.00 15.00 N ATOM 0 H ARG A 10 1.877 -1.874 -1.260 1.00 15.00 H new ATOM 0 HA ARG A 10 3.360 -4.505 -1.306 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.983 -2.419 -3.530 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.695 -4.011 -3.703 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.804 -3.558 -2.829 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.272 -3.825 -4.497 1.00 15.00 H new ATOM 0 HD2 ARG A 10 2.343 -6.027 -3.817 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.797 -5.765 -2.172 1.00 15.00 H new ATOM 0 HE ARG A 10 -0.222 -6.764 -3.007 1.00 15.00 H new ATOM 0 HH11 ARG A 10 0.733 -6.626 -5.943 1.00 15.00 H new ATOM 0 HH12 ARG A 10 -0.528 -5.612 -6.652 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.679 -4.452 -3.561 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -1.882 -4.392 -5.315 1.00 15.00 H new ATOM 199 N ARG A 11 4.291 -1.610 -0.595 1.00 15.00 N ATOM 200 CA ARG A 11 5.447 -0.745 -0.249 1.00 15.00 C ATOM 201 C ARG A 11 5.684 -0.834 1.239 1.00 15.00 C ATOM 202 O ARG A 11 6.774 -1.095 1.695 1.00 15.00 O ATOM 203 CB ARG A 11 5.010 0.677 -0.612 1.00 15.00 C ATOM 204 CG ARG A 11 4.046 0.649 -1.785 1.00 15.00 C ATOM 205 CD ARG A 11 4.547 1.582 -2.884 1.00 15.00 C ATOM 206 NE ARG A 11 4.616 2.916 -2.242 1.00 15.00 N ATOM 207 CZ ARG A 11 4.105 3.959 -2.838 1.00 15.00 C ATOM 208 NH1 ARG A 11 2.842 4.247 -2.678 1.00 15.00 N ATOM 209 NH2 ARG A 11 4.857 4.713 -3.593 1.00 15.00 N ATOM 0 H ARG A 11 3.399 -1.308 -0.204 1.00 15.00 H new ATOM 0 HA ARG A 11 6.361 -1.034 -0.768 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.534 1.149 0.247 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.883 1.280 -0.864 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.956 -0.367 -2.170 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.052 0.956 -1.459 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.523 1.270 -3.254 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.870 1.588 -3.738 1.00 15.00 H new ATOM 0 HE ARG A 11 5.064 3.019 -1.332 1.00 15.00 H new ATOM 0 HH11 ARG A 11 2.255 3.657 -2.088 1.00 15.00 H new ATOM 0 HH12 ARG A 11 2.442 5.062 -3.143 1.00 15.00 H new ATOM 0 HH21 ARG A 11 5.844 4.487 -3.717 1.00 15.00 H new ATOM 0 HH22 ARG A 11 4.458 5.528 -4.059 1.00 15.00 H new ATOM 223 N MET A 12 4.650 -0.634 1.994 1.00 15.00 N ATOM 224 CA MET A 12 4.802 -0.722 3.478 1.00 15.00 C ATOM 225 C MET A 12 4.688 -2.178 3.900 1.00 15.00 C ATOM 226 O MET A 12 5.391 -2.637 4.775 1.00 15.00 O ATOM 227 CB MET A 12 3.702 0.130 4.108 1.00 15.00 C ATOM 228 CG MET A 12 2.390 -0.092 3.396 1.00 15.00 C ATOM 229 SD MET A 12 1.022 0.372 4.491 1.00 15.00 S ATOM 230 CE MET A 12 -0.324 -0.316 3.495 1.00 15.00 C ATOM 0 H MET A 12 3.711 -0.415 1.660 1.00 15.00 H new ATOM 0 HA MET A 12 5.774 -0.353 3.806 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.597 -0.122 5.163 1.00 15.00 H new ATOM 0 HB3 MET A 12 3.976 1.184 4.058 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.355 0.501 2.482 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.296 -1.137 3.102 1.00 15.00 H new ATOM 0 HE1 MET A 12 -0.871 0.494 3.013 1.00 15.00 H new ATOM 0 HE2 MET A 12 0.088 -0.979 2.734 1.00 15.00 H new ATOM 0 HE3 MET A 12 -1.001 -0.878 4.138 1.00 15.00 H new ATOM 240 N LYS A 13 3.842 -2.922 3.244 1.00 15.00 N ATOM 241 CA LYS A 13 3.726 -4.367 3.565 1.00 15.00 C ATOM 242 C LYS A 13 4.971 -5.063 3.018 1.00 15.00 C ATOM 243 O LYS A 13 5.284 -6.187 3.353 1.00 15.00 O ATOM 244 CB LYS A 13 2.480 -4.851 2.834 1.00 15.00 C ATOM 245 CG LYS A 13 1.320 -3.856 2.986 1.00 15.00 C ATOM 246 CD LYS A 13 1.239 -3.274 4.403 1.00 15.00 C ATOM 247 CE LYS A 13 0.321 -4.145 5.263 1.00 15.00 C ATOM 248 NZ LYS A 13 1.212 -5.184 5.850 1.00 15.00 N ATOM 0 H LYS A 13 3.227 -2.590 2.501 1.00 15.00 H new ATOM 0 HA LYS A 13 3.650 -4.570 4.633 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.707 -4.989 1.777 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.181 -5.823 3.225 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.443 -3.045 2.268 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.381 -4.355 2.746 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.234 -3.229 4.846 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.859 -2.253 4.367 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.165 -3.557 6.041 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.470 -4.596 4.664 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.765 -5.586 6.699 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.372 -5.939 5.153 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.123 -4.754 6.109 1.00 15.00 H new ATOM 262 N PHE A 14 5.685 -4.360 2.181 1.00 15.00 N ATOM 263 CA PHE A 14 6.929 -4.895 1.583 1.00 15.00 C ATOM 264 C PHE A 14 8.045 -4.823 2.621 1.00 15.00 C ATOM 265 O PHE A 14 9.071 -5.463 2.496 1.00 15.00 O ATOM 266 CB PHE A 14 7.200 -3.947 0.413 1.00 15.00 C ATOM 267 CG PHE A 14 7.458 -4.746 -0.843 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.466 -5.594 -1.350 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.689 -4.636 -1.501 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.705 -6.332 -2.515 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.928 -5.376 -2.666 1.00 15.00 C ATOM 272 CZ PHE A 14 7.936 -6.224 -3.172 1.00 15.00 C ATOM 0 H PHE A 14 5.447 -3.414 1.883 1.00 15.00 H new ATOM 0 HA PHE A 14 6.860 -5.934 1.260 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.347 -3.284 0.265 1.00 15.00 H new ATOM 0 HB3 PHE A 14 8.060 -3.315 0.636 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.517 -5.679 -0.842 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.454 -3.981 -1.111 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.939 -6.985 -2.907 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.878 -5.292 -3.174 1.00 15.00 H new ATOM 0 HZ PHE A 14 8.121 -6.795 -4.070 1.00 15.00 H new ATOM 282 N LYS A 15 7.837 -4.052 3.656 1.00 15.00 N ATOM 283 CA LYS A 15 8.866 -3.938 4.724 1.00 15.00 C ATOM 284 C LYS A 15 8.186 -3.911 6.091 1.00 15.00 C ATOM 285 O LYS A 15 8.809 -3.666 7.107 1.00 15.00 O ATOM 286 CB LYS A 15 9.599 -2.618 4.464 1.00 15.00 C ATOM 287 CG LYS A 15 8.599 -1.490 4.193 1.00 15.00 C ATOM 288 CD LYS A 15 9.002 -0.749 2.917 1.00 15.00 C ATOM 289 CE LYS A 15 10.409 -0.164 3.075 1.00 15.00 C ATOM 290 NZ LYS A 15 10.265 0.919 4.086 1.00 15.00 N ATOM 0 H LYS A 15 6.995 -3.496 3.805 1.00 15.00 H new ATOM 0 HA LYS A 15 9.557 -4.781 4.716 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.218 -2.364 5.325 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.269 -2.730 3.612 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.594 -1.898 4.088 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.576 -0.799 5.036 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.976 -1.431 2.067 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.289 0.048 2.709 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.117 -0.923 3.408 1.00 15.00 H new ATOM 0 HE3 LYS A 15 10.782 0.227 2.128 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.030 1.613 3.963 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.347 1.391 3.961 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.318 0.511 5.041 1.00 15.00 H new ATOM 304 N LYS A 16 6.906 -4.151 6.114 1.00 15.00 N ATOM 305 CA LYS A 16 6.152 -4.136 7.385 1.00 15.00 C ATOM 306 C LYS A 16 6.793 -5.073 8.414 1.00 15.00 C ATOM 307 O LYS A 16 6.368 -5.044 9.557 1.00 15.00 O ATOM 308 CB LYS A 16 4.743 -4.583 6.987 1.00 15.00 C ATOM 309 CG LYS A 16 4.784 -5.974 6.346 1.00 15.00 C ATOM 310 CD LYS A 16 5.136 -7.009 7.409 1.00 15.00 C ATOM 311 CE LYS A 16 4.252 -8.250 7.244 1.00 15.00 C ATOM 312 NZ LYS A 16 5.152 -9.290 6.670 1.00 15.00 N ATOM 313 OXT LYS A 16 7.697 -5.802 8.040 1.00 15.00 O ATOM 0 H LYS A 16 6.346 -4.360 5.288 1.00 15.00 H new ATOM 0 HA LYS A 16 6.143 -3.158 7.865 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.098 -4.600 7.866 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.311 -3.866 6.288 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.818 -6.209 5.899 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.521 -5.995 5.543 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.187 -7.287 7.324 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.998 -6.583 8.403 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.838 -8.570 8.200 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.409 -8.049 6.583 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.618 -10.171 6.528 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.525 -8.960 5.757 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 5.941 -9.465 7.324 1.00 15.00 H new TER 327 LYS A 16