USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 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+ 145:sc= -0.26 (180deg=-1.95!) 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+ -160:sc= 0 (180deg=-0.471) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-0.86) USER MOD Single : A 16 SER OG : rot -67:sc= 0.592 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= -0.23 (180deg=-0.735) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.877 -16.496 -0.295 1.00 0.00 N ATOM 2 CA LYS A 1 -9.103 -16.486 -1.769 1.00 0.00 C ATOM 3 C LYS A 1 -9.907 -15.248 -2.170 1.00 0.00 C ATOM 4 O LYS A 1 -10.639 -15.257 -3.139 1.00 0.00 O ATOM 5 CB LYS A 1 -9.897 -17.757 -2.062 1.00 0.00 C ATOM 6 CG LYS A 1 -11.121 -17.817 -1.147 1.00 0.00 C ATOM 7 CD LYS A 1 -12.372 -18.082 -1.984 1.00 0.00 C ATOM 8 CE LYS A 1 -13.203 -19.180 -1.318 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.504 -19.171 -2.042 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.897 -17.476 0.053 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.951 -16.073 -0.083 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.625 -15.946 0.175 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.168 -16.455 -2.328 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.209 -17.771 -3.106 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.270 -18.634 -1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.994 -18.604 -0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.227 -16.879 -0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.961 -17.170 -2.077 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.091 -18.384 -2.993 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.713 -20.150 -1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.341 -18.981 -0.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.129 -19.899 -1.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.951 -18.237 -1.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.342 -19.370 -3.050 1.00 0.00 H new ATOM 25 N TRP A 2 -9.775 -14.182 -1.431 1.00 0.00 N ATOM 26 CA TRP A 2 -10.529 -12.941 -1.770 1.00 0.00 C ATOM 27 C TRP A 2 -9.552 -11.814 -2.114 1.00 0.00 C ATOM 28 O TRP A 2 -8.352 -11.938 -1.938 1.00 0.00 O ATOM 29 CB TRP A 2 -11.330 -12.603 -0.510 1.00 0.00 C ATOM 30 CG TRP A 2 -12.145 -11.371 -0.750 1.00 0.00 C ATOM 31 CD1 TRP A 2 -12.047 -10.229 -0.033 1.00 0.00 C ATOM 32 CD2 TRP A 2 -13.179 -11.138 -1.752 1.00 0.00 C ATOM 33 NE1 TRP A 2 -12.942 -9.307 -0.536 1.00 0.00 N ATOM 34 CE2 TRP A 2 -13.665 -9.818 -1.595 1.00 0.00 C ATOM 35 CE3 TRP A 2 -13.733 -11.930 -2.773 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -14.664 -9.302 -2.420 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -14.742 -11.414 -3.605 1.00 0.00 C ATOM 38 CH2 TRP A 2 -15.205 -10.103 -3.429 1.00 0.00 C ATOM 0 H TRP A 2 -9.178 -14.116 -0.607 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.179 -13.072 -2.635 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -11.981 -13.436 -0.246 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.655 -12.447 0.331 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.377 -10.065 0.798 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -13.056 -8.362 -0.169 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.381 -12.941 -2.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -15.017 -8.291 -2.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -15.163 -12.032 -4.385 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -15.979 -9.712 -4.073 1.00 0.00 H new ATOM 49 N LYS A 3 -10.052 -10.721 -2.614 1.00 0.00 N ATOM 50 CA LYS A 3 -9.156 -9.589 -2.985 1.00 0.00 C ATOM 51 C LYS A 3 -8.540 -8.938 -1.742 1.00 0.00 C ATOM 52 O LYS A 3 -7.764 -8.009 -1.847 1.00 0.00 O ATOM 53 CB LYS A 3 -10.055 -8.597 -3.728 1.00 0.00 C ATOM 54 CG LYS A 3 -10.963 -9.355 -4.702 1.00 0.00 C ATOM 55 CD LYS A 3 -10.903 -8.695 -6.082 1.00 0.00 C ATOM 56 CE LYS A 3 -12.004 -9.278 -6.976 1.00 0.00 C ATOM 57 NZ LYS A 3 -13.168 -8.353 -6.828 1.00 0.00 N ATOM 0 H LYS A 3 -11.045 -10.561 -2.783 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.318 -9.923 -3.597 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.658 -8.034 -3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.445 -7.875 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.649 -10.396 -4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.989 -9.356 -4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.030 -7.617 -5.987 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.926 -8.862 -6.535 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.677 -9.335 -8.014 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.265 -10.290 -6.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.958 -8.692 -7.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.463 -8.324 -5.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.894 -7.398 -7.136 1.00 0.00 H new ATOM 71 N LEU A 4 -8.866 -9.410 -0.567 1.00 0.00 N ATOM 72 CA LEU A 4 -8.274 -8.793 0.657 1.00 0.00 C ATOM 73 C LEU A 4 -6.754 -8.820 0.562 1.00 0.00 C ATOM 74 O LEU A 4 -6.061 -8.061 1.208 1.00 0.00 O ATOM 75 CB LEU A 4 -8.770 -9.640 1.841 1.00 0.00 C ATOM 76 CG LEU A 4 -7.948 -10.932 1.982 1.00 0.00 C ATOM 77 CD1 LEU A 4 -7.356 -11.012 3.390 1.00 0.00 C ATOM 78 CD2 LEU A 4 -8.860 -12.136 1.760 1.00 0.00 C ATOM 0 H LEU A 4 -9.508 -10.186 -0.402 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.570 -7.751 0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.701 -9.060 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.822 -9.888 1.699 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.145 -10.931 1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.774 -11.928 3.488 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.710 -10.151 3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.162 -11.014 4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.281 -13.054 1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.659 -12.129 2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.292 -12.086 0.761 1.00 0.00 H new ATOM 90 N PHE A 5 -6.237 -9.696 -0.243 1.00 0.00 N ATOM 91 CA PHE A 5 -4.762 -9.791 -0.392 1.00 0.00 C ATOM 92 C PHE A 5 -4.264 -8.723 -1.358 1.00 0.00 C ATOM 93 O PHE A 5 -3.121 -8.312 -1.321 1.00 0.00 O ATOM 94 CB PHE A 5 -4.515 -11.189 -0.947 1.00 0.00 C ATOM 95 CG PHE A 5 -3.878 -12.038 0.124 1.00 0.00 C ATOM 96 CD1 PHE A 5 -4.421 -12.060 1.415 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.737 -12.792 -0.168 1.00 0.00 C ATOM 98 CE1 PHE A 5 -3.821 -12.837 2.414 1.00 0.00 C ATOM 99 CE2 PHE A 5 -2.138 -13.571 0.829 1.00 0.00 C ATOM 100 CZ PHE A 5 -2.679 -13.593 2.120 1.00 0.00 C ATOM 0 H PHE A 5 -6.773 -10.355 -0.808 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.234 -9.632 0.548 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.454 -11.636 -1.272 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.867 -11.138 -1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.302 -11.478 1.640 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.318 -12.773 -1.163 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.238 -12.853 3.410 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.258 -14.155 0.602 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.216 -14.193 2.889 1.00 0.00 H new ATOM 110 N LYS A 6 -5.125 -8.264 -2.209 1.00 0.00 N ATOM 111 CA LYS A 6 -4.728 -7.206 -3.178 1.00 0.00 C ATOM 112 C LYS A 6 -4.466 -5.902 -2.425 1.00 0.00 C ATOM 113 O LYS A 6 -3.849 -4.985 -2.928 1.00 0.00 O ATOM 114 CB LYS A 6 -5.924 -7.060 -4.120 1.00 0.00 C ATOM 115 CG LYS A 6 -5.460 -7.251 -5.566 1.00 0.00 C ATOM 116 CD LYS A 6 -6.408 -6.507 -6.508 1.00 0.00 C ATOM 117 CE LYS A 6 -5.872 -5.095 -6.753 1.00 0.00 C ATOM 118 NZ LYS A 6 -7.025 -4.335 -7.310 1.00 0.00 N ATOM 0 H LYS A 6 -6.094 -8.575 -2.280 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.818 -7.453 -3.725 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.688 -7.796 -3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.378 -6.076 -3.999 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.443 -6.876 -5.685 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.440 -8.312 -5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.496 -7.044 -7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.407 -6.459 -6.074 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.512 -4.644 -5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.034 -5.107 -7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.734 -3.356 -7.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.342 -4.783 -8.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.805 -4.335 -6.622 1.00 0.00 H new ATOM 132 N LYS A 7 -4.934 -5.826 -1.214 1.00 0.00 N ATOM 133 CA LYS A 7 -4.725 -4.599 -0.395 1.00 0.00 C ATOM 134 C LYS A 7 -4.392 -4.995 1.048 1.00 0.00 C ATOM 135 O LYS A 7 -4.715 -4.294 1.986 1.00 0.00 O ATOM 136 CB LYS A 7 -6.064 -3.857 -0.455 1.00 0.00 C ATOM 137 CG LYS A 7 -5.916 -2.577 -1.283 1.00 0.00 C ATOM 138 CD LYS A 7 -5.967 -2.921 -2.775 1.00 0.00 C ATOM 139 CE LYS A 7 -4.986 -2.029 -3.543 1.00 0.00 C ATOM 140 NZ LYS A 7 -5.431 -0.629 -3.274 1.00 0.00 N ATOM 0 H LYS A 7 -5.458 -6.568 -0.750 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.903 -3.983 -0.759 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.826 -4.500 -0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.399 -3.612 0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.713 -1.876 -1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.973 -2.085 -1.045 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.714 -3.970 -2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.978 -2.779 -3.157 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.962 -2.188 -3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.007 -2.250 -4.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.047 0.004 -4.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.470 -0.586 -3.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.086 -0.328 -2.340 1.00 0.00 H new ATOM 154 N ILE A 8 -3.754 -6.125 1.232 1.00 0.00 N ATOM 155 CA ILE A 8 -3.406 -6.579 2.614 1.00 0.00 C ATOM 156 C ILE A 8 -2.418 -5.606 3.261 1.00 0.00 C ATOM 157 O ILE A 8 -2.585 -5.189 4.392 1.00 0.00 O ATOM 158 CB ILE A 8 -2.780 -7.976 2.425 1.00 0.00 C ATOM 159 CG1 ILE A 8 -3.102 -8.852 3.642 1.00 0.00 C ATOM 160 CG2 ILE A 8 -1.255 -7.885 2.262 1.00 0.00 C ATOM 161 CD1 ILE A 8 -4.496 -9.463 3.485 1.00 0.00 C ATOM 0 H ILE A 8 -3.459 -6.753 0.484 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.273 -6.615 3.274 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.201 -8.416 1.521 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.357 -9.642 3.740 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.057 -8.256 4.553 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.843 -8.885 2.131 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.018 -7.277 1.389 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.821 -7.427 3.151 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.721 -10.085 4.352 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.236 -8.666 3.408 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.526 -10.074 2.583 1.00 0.00 H new ATOM 173 N GLY A 9 -1.388 -5.252 2.550 1.00 0.00 N ATOM 174 CA GLY A 9 -0.377 -4.316 3.118 1.00 0.00 C ATOM 175 C GLY A 9 0.225 -3.459 2.003 1.00 0.00 C ATOM 176 O GLY A 9 1.096 -3.890 1.274 1.00 0.00 O ATOM 0 H GLY A 9 -1.200 -5.569 1.599 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.842 -3.677 3.869 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.410 -4.878 3.621 1.00 0.00 H new ATOM 180 N ILE A 10 -0.228 -2.242 1.875 1.00 0.00 N ATOM 181 CA ILE A 10 0.314 -1.350 0.820 1.00 0.00 C ATOM 182 C ILE A 10 1.416 -0.471 1.393 1.00 0.00 C ATOM 183 O ILE A 10 2.413 -0.197 0.755 1.00 0.00 O ATOM 184 CB ILE A 10 -0.865 -0.495 0.362 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.644 0.065 1.561 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.807 -1.335 -0.500 1.00 0.00 C ATOM 187 CD1 ILE A 10 -2.642 1.115 1.069 1.00 0.00 C ATOM 0 H ILE A 10 -0.954 -1.828 2.460 1.00 0.00 H new ATOM 0 HA ILE A 10 0.748 -1.913 -0.006 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.471 0.340 -0.217 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.169 -0.739 2.076 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.956 0.509 2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.647 -0.721 -0.825 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.269 -1.705 -1.373 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.178 -2.179 0.082 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.197 1.515 1.917 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.105 1.923 0.573 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.336 0.656 0.365 1.00 0.00 H new ATOM 199 N GLY A 11 1.239 -0.037 2.595 1.00 0.00 N ATOM 200 CA GLY A 11 2.269 0.822 3.244 1.00 0.00 C ATOM 201 C GLY A 11 3.614 0.122 3.159 1.00 0.00 C ATOM 202 O GLY A 11 4.627 0.714 2.844 1.00 0.00 O ATOM 0 H GLY A 11 0.420 -0.237 3.169 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.317 1.793 2.750 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.005 1.007 4.285 1.00 0.00 H new ATOM 206 N LYS A 12 3.616 -1.146 3.422 1.00 0.00 N ATOM 207 CA LYS A 12 4.881 -1.926 3.346 1.00 0.00 C ATOM 208 C LYS A 12 5.290 -2.085 1.880 1.00 0.00 C ATOM 209 O LYS A 12 6.340 -2.610 1.567 1.00 0.00 O ATOM 210 CB LYS A 12 4.558 -3.286 3.971 1.00 0.00 C ATOM 211 CG LYS A 12 3.662 -4.087 3.024 1.00 0.00 C ATOM 212 CD LYS A 12 4.492 -5.166 2.324 1.00 0.00 C ATOM 213 CE LYS A 12 4.601 -6.397 3.231 1.00 0.00 C ATOM 214 NZ LYS A 12 3.486 -7.286 2.803 1.00 0.00 N ATOM 0 H LYS A 12 2.792 -1.684 3.689 1.00 0.00 H new ATOM 0 HA LYS A 12 5.707 -1.439 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.479 -3.835 4.168 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.059 -3.147 4.930 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.845 -4.546 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.211 -3.424 2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.028 -5.439 1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.486 -4.782 2.093 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.566 -6.890 3.115 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.507 -6.123 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.493 -8.153 3.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.580 -6.792 2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.606 -7.535 1.800 1.00 0.00 H new ATOM 228 N PHE A 13 4.460 -1.627 0.983 1.00 0.00 N ATOM 229 CA PHE A 13 4.777 -1.733 -0.467 1.00 0.00 C ATOM 230 C PHE A 13 5.715 -0.610 -0.883 1.00 0.00 C ATOM 231 O PHE A 13 6.748 -0.830 -1.485 1.00 0.00 O ATOM 232 CB PHE A 13 3.429 -1.583 -1.165 1.00 0.00 C ATOM 233 CG PHE A 13 3.454 -2.327 -2.474 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.518 -2.142 -3.363 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.414 -3.204 -2.796 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.541 -2.836 -4.578 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.435 -3.898 -4.009 1.00 0.00 C ATOM 238 CZ PHE A 13 3.498 -3.715 -4.902 1.00 0.00 C ATOM 0 H PHE A 13 3.568 -1.180 1.196 1.00 0.00 H new ATOM 0 HA PHE A 13 5.273 -2.671 -0.718 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.633 -1.971 -0.529 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.213 -0.529 -1.338 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.321 -1.464 -3.112 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.594 -3.345 -2.107 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.362 -2.695 -5.266 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.631 -4.575 -4.258 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.514 -4.251 -5.840 1.00 0.00 H new ATOM 248 N LEU A 14 5.352 0.590 -0.568 1.00 0.00 N ATOM 249 CA LEU A 14 6.211 1.751 -0.941 1.00 0.00 C ATOM 250 C LEU A 14 7.433 1.807 -0.035 1.00 0.00 C ATOM 251 O LEU A 14 8.454 2.366 -0.381 1.00 0.00 O ATOM 252 CB LEU A 14 5.336 2.992 -0.747 1.00 0.00 C ATOM 253 CG LEU A 14 4.620 3.342 -2.057 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.611 3.305 -3.223 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.505 2.326 -2.310 1.00 0.00 C ATOM 0 H LEU A 14 4.496 0.827 -0.067 1.00 0.00 H new ATOM 0 HA LEU A 14 6.575 1.678 -1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.604 2.811 0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.950 3.832 -0.423 1.00 0.00 H new ATOM 0 HG LEU A 14 4.199 4.344 -1.977 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.093 3.555 -4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.408 4.028 -3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.039 2.306 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.993 2.571 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.933 1.326 -2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.792 2.355 -1.486 1.00 0.00 H new ATOM 267 N HIS A 15 7.339 1.220 1.119 1.00 0.00 N ATOM 268 CA HIS A 15 8.500 1.221 2.050 1.00 0.00 C ATOM 269 C HIS A 15 9.689 0.534 1.380 1.00 0.00 C ATOM 270 O HIS A 15 10.821 0.659 1.805 1.00 0.00 O ATOM 271 CB HIS A 15 8.031 0.439 3.274 1.00 0.00 C ATOM 272 CG HIS A 15 7.365 1.381 4.238 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.800 2.685 4.412 1.00 0.00 N ATOM 274 CD2 HIS A 15 6.298 1.224 5.086 1.00 0.00 C ATOM 275 CE1 HIS A 15 7.005 3.258 5.333 1.00 0.00 C ATOM 276 NE2 HIS A 15 6.072 2.412 5.778 1.00 0.00 N ATOM 0 H HIS A 15 6.508 0.738 1.461 1.00 0.00 H new ATOM 0 HA HIS A 15 8.823 2.226 2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.336 -0.345 2.975 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.878 -0.052 3.753 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.721 0.318 5.200 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.108 4.278 5.672 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.350 2.596 6.474 1.00 0.00 H new ATOM 284 N SER A 16 9.429 -0.180 0.325 1.00 0.00 N ATOM 285 CA SER A 16 10.523 -0.875 -0.403 1.00 0.00 C ATOM 286 C SER A 16 11.310 0.138 -1.225 1.00 0.00 C ATOM 287 O SER A 16 12.488 -0.018 -1.479 1.00 0.00 O ATOM 288 CB SER A 16 9.815 -1.870 -1.318 1.00 0.00 C ATOM 289 OG SER A 16 10.752 -2.831 -1.786 1.00 0.00 O ATOM 0 H SER A 16 8.497 -0.313 -0.068 1.00 0.00 H new ATOM 0 HA SER A 16 11.227 -1.370 0.266 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.008 -2.366 -0.779 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.362 -1.347 -2.160 1.00 0.00 H new ATOM 0 HG SER A 16 11.399 -2.395 -2.380 1.00 0.00 H new ATOM 295 N ALA A 17 10.662 1.183 -1.632 1.00 0.00 N ATOM 296 CA ALA A 17 11.356 2.228 -2.434 1.00 0.00 C ATOM 297 C ALA A 17 12.616 2.691 -1.705 1.00 0.00 C ATOM 298 O ALA A 17 13.518 3.256 -2.292 1.00 0.00 O ATOM 299 CB ALA A 17 10.349 3.370 -2.558 1.00 0.00 C ATOM 0 H ALA A 17 9.676 1.364 -1.445 1.00 0.00 H new ATOM 0 HA ALA A 17 11.670 1.863 -3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.789 4.181 -3.138 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.451 3.010 -3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.088 3.735 -1.564 1.00 0.00 H new ATOM 305 N LYS A 18 12.685 2.446 -0.431 1.00 0.00 N ATOM 306 CA LYS A 18 13.888 2.861 0.344 1.00 0.00 C ATOM 307 C LYS A 18 15.028 1.875 0.102 1.00 0.00 C ATOM 308 O LYS A 18 16.178 2.152 0.377 1.00 0.00 O ATOM 309 CB LYS A 18 13.449 2.838 1.809 1.00 0.00 C ATOM 310 CG LYS A 18 12.817 4.183 2.172 1.00 0.00 C ATOM 311 CD LYS A 18 13.838 5.040 2.923 1.00 0.00 C ATOM 312 CE LYS A 18 14.106 6.324 2.133 1.00 0.00 C ATOM 313 NZ LYS A 18 14.120 7.411 3.152 1.00 0.00 N ATOM 0 H LYS A 18 11.960 1.975 0.111 1.00 0.00 H new ATOM 0 HA LYS A 18 14.252 3.846 0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.734 2.032 1.973 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.306 2.641 2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.488 4.698 1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.933 4.027 2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.463 5.284 3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.765 4.484 3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.056 6.269 1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.332 6.495 1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.299 8.323 2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.200 7.444 3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.871 7.226 3.847 1.00 0.00 H new ATOM 327 N LYS A 19 14.711 0.731 -0.424 1.00 0.00 N ATOM 328 CA LYS A 19 15.767 -0.282 -0.704 1.00 0.00 C ATOM 329 C LYS A 19 16.398 -0.004 -2.070 1.00 0.00 C ATOM 330 O LYS A 19 17.323 -0.670 -2.489 1.00 0.00 O ATOM 331 CB LYS A 19 15.039 -1.628 -0.708 1.00 0.00 C ATOM 332 CG LYS A 19 14.021 -1.664 0.436 1.00 0.00 C ATOM 333 CD LYS A 19 13.839 -3.102 0.923 1.00 0.00 C ATOM 334 CE LYS A 19 13.459 -3.995 -0.257 1.00 0.00 C ATOM 335 NZ LYS A 19 14.645 -4.868 -0.468 1.00 0.00 N ATOM 0 H LYS A 19 13.763 0.449 -0.674 1.00 0.00 H new ATOM 0 HA LYS A 19 16.571 -0.263 0.032 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.534 -1.777 -1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.756 -2.441 -0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.361 -1.033 1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.066 -1.261 0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.760 -3.461 1.383 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.064 -3.143 1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.568 -4.584 -0.037 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.239 -3.404 -1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.335 -5.796 -0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.281 -4.428 -1.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.150 -4.992 0.433 1.00 0.00 H new ATOM 349 N PHE A 20 15.895 0.980 -2.766 1.00 0.00 N ATOM 350 CA PHE A 20 16.453 1.315 -4.107 1.00 0.00 C ATOM 351 C PHE A 20 16.905 2.777 -4.140 1.00 0.00 C ATOM 352 O PHE A 20 17.881 3.114 -4.780 1.00 0.00 O ATOM 353 CB PHE A 20 15.294 1.093 -5.082 1.00 0.00 C ATOM 354 CG PHE A 20 14.596 -0.205 -4.757 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.311 -1.407 -4.768 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.232 -0.204 -4.444 1.00 0.00 C ATOM 357 CE1 PHE A 20 14.661 -2.611 -4.467 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.581 -1.406 -4.144 1.00 0.00 C ATOM 359 CZ PHE A 20 13.296 -2.610 -4.155 1.00 0.00 C ATOM 0 H PHE A 20 15.119 1.568 -2.462 1.00 0.00 H new ATOM 0 HA PHE A 20 17.322 0.707 -4.358 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.589 1.922 -5.018 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.667 1.070 -6.106 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.364 -1.407 -5.008 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.681 0.725 -4.434 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.213 -3.540 -4.476 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.528 -1.405 -3.904 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.795 -3.538 -3.923 1.00 0.00 H new HETATM 369 N NH2 A 21 16.224 3.674 -3.477 1.00 0.00 N TER 372 NH2 A 21