USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 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= -0.348 F(o=-1.7,f=-0.35) USER MOD Set 1.2: A 12 MET CE :methyl 161:sc= 0 (180deg=-0.0753) USER MOD Single : A 1 ARG N :NH3+ 173:sc= -0.55 (180deg=-0.692) USER MOD Single : A 2 GLN : amide:sc= -0.0289 K(o=-0.029,f=-1.3!) USER MOD Single : A 4 LYS NZ :NH3+ -117:sc=-0.00365 (180deg=-0.219) USER MOD Single : A 9 ASN : amide:sc= -0.677 K(o=-0.68,f=-4.6!) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -1.24 (180deg=-1.48) USER MOD Single : A 15 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.229) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.463 8.047 0.765 1.00 15.00 N ATOM 2 CA ARG A 1 -6.686 7.415 1.344 1.00 15.00 C ATOM 3 C ARG A 1 -6.892 6.010 0.771 1.00 15.00 C ATOM 4 O ARG A 1 -7.393 5.128 1.441 1.00 15.00 O ATOM 5 CB ARG A 1 -7.846 8.343 0.956 1.00 15.00 C ATOM 6 CG ARG A 1 -7.999 8.393 -0.568 1.00 15.00 C ATOM 7 CD ARG A 1 -9.273 9.160 -0.927 1.00 15.00 C ATOM 8 NE ARG A 1 -8.932 10.593 -0.711 1.00 15.00 N ATOM 9 CZ ARG A 1 -9.354 11.497 -1.552 1.00 15.00 C ATOM 10 NH1 ARG A 1 -8.881 11.529 -2.767 1.00 15.00 N ATOM 11 NH2 ARG A 1 -10.248 12.370 -1.177 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.405 9.039 1.073 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.619 7.533 1.091 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.511 8.010 -0.273 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.610 7.298 2.425 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -8.772 7.989 1.410 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.664 9.345 1.343 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -7.131 8.878 -1.016 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -8.044 7.382 -0.973 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -9.567 8.975 -1.960 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -10.109 8.854 -0.298 1.00 15.00 H new ATOM 0 HE ARG A 1 -8.369 10.868 0.094 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -8.181 10.847 -3.060 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -9.211 12.236 -3.424 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -10.617 12.346 -0.226 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -10.578 13.077 -1.834 1.00 15.00 H new ATOM 27 N GLN A 2 -6.518 5.795 -0.461 1.00 15.00 N ATOM 28 CA GLN A 2 -6.698 4.458 -1.070 1.00 15.00 C ATOM 29 C GLN A 2 -5.617 4.179 -2.107 1.00 15.00 C ATOM 30 O GLN A 2 -4.870 3.232 -1.992 1.00 15.00 O ATOM 31 CB GLN A 2 -8.029 4.531 -1.757 1.00 15.00 C ATOM 32 CG GLN A 2 -9.149 4.342 -0.739 1.00 15.00 C ATOM 33 CD GLN A 2 -10.431 3.911 -1.456 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.515 3.968 -2.667 1.00 15.00 O ATOM 35 NE2 GLN A 2 -11.442 3.477 -0.753 1.00 15.00 N ATOM 0 H GLN A 2 -6.094 6.495 -1.070 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.640 3.667 -0.322 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.138 5.494 -2.256 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.093 3.763 -2.528 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.862 3.590 -0.004 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -9.320 5.271 -0.195 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -11.373 3.429 0.264 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -12.301 3.186 -1.220 1.00 15.00 H new ATOM 44 N ILE A 3 -5.546 4.982 -3.137 1.00 15.00 N ATOM 45 CA ILE A 3 -4.522 4.755 -4.195 1.00 15.00 C ATOM 46 C ILE A 3 -3.217 4.285 -3.562 1.00 15.00 C ATOM 47 O ILE A 3 -2.630 3.305 -3.980 1.00 15.00 O ATOM 48 CB ILE A 3 -4.325 6.081 -4.916 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.514 7.244 -3.950 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.342 6.194 -6.054 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.460 8.311 -4.232 1.00 15.00 C ATOM 0 H ILE A 3 -6.155 5.786 -3.290 1.00 15.00 H new ATOM 0 HA ILE A 3 -4.843 3.985 -4.897 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.312 6.118 -5.318 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.513 7.665 -4.061 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.428 6.895 -2.921 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.204 7.143 -6.573 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.196 5.372 -6.755 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.352 6.147 -5.646 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.593 9.145 -3.542 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.466 7.884 -4.099 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.568 8.667 -5.257 1.00 15.00 H new ATOM 63 N LYS A 4 -2.783 4.954 -2.530 1.00 15.00 N ATOM 64 CA LYS A 4 -1.547 4.518 -1.845 1.00 15.00 C ATOM 65 C LYS A 4 -1.845 3.229 -1.116 1.00 15.00 C ATOM 66 O LYS A 4 -1.068 2.306 -1.120 1.00 15.00 O ATOM 67 CB LYS A 4 -1.208 5.623 -0.847 1.00 15.00 C ATOM 68 CG LYS A 4 -0.406 6.702 -1.552 1.00 15.00 C ATOM 69 CD LYS A 4 -1.289 7.355 -2.596 1.00 15.00 C ATOM 70 CE LYS A 4 -0.716 8.723 -2.976 1.00 15.00 C ATOM 71 NZ LYS A 4 -1.154 9.638 -1.886 1.00 15.00 N ATOM 0 H LYS A 4 -3.233 5.780 -2.137 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.718 4.349 -2.533 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.122 6.046 -0.430 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.637 5.214 -0.014 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -0.057 7.444 -0.834 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.479 6.271 -2.021 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.355 6.720 -3.479 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.302 7.469 -2.209 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.371 8.689 -3.051 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -1.092 9.054 -3.944 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -1.778 10.372 -2.278 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -1.669 9.096 -1.163 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.321 10.087 -1.454 1.00 15.00 H new ATOM 85 N ILE A 5 -2.992 3.151 -0.518 1.00 15.00 N ATOM 86 CA ILE A 5 -3.385 1.906 0.191 1.00 15.00 C ATOM 87 C ILE A 5 -3.219 0.745 -0.769 1.00 15.00 C ATOM 88 O ILE A 5 -2.928 -0.369 -0.386 1.00 15.00 O ATOM 89 CB ILE A 5 -4.854 2.122 0.546 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.004 3.424 1.352 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.360 0.943 1.378 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.732 3.701 2.161 1.00 15.00 C ATOM 0 H ILE A 5 -3.682 3.901 -0.488 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.790 1.690 1.079 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.440 2.195 -0.370 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.202 4.256 0.677 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.860 3.347 2.023 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.409 1.099 1.630 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.258 0.022 0.804 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.774 0.866 2.294 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.854 4.625 2.726 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.552 2.876 2.850 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.884 3.799 1.483 1.00 15.00 H new ATOM 104 N PHE A 6 -3.361 1.027 -2.029 1.00 15.00 N ATOM 105 CA PHE A 6 -3.167 -0.037 -3.050 1.00 15.00 C ATOM 106 C PHE A 6 -1.664 -0.258 -3.223 1.00 15.00 C ATOM 107 O PHE A 6 -1.202 -1.365 -3.405 1.00 15.00 O ATOM 108 CB PHE A 6 -3.796 0.507 -4.336 1.00 15.00 C ATOM 109 CG PHE A 6 -5.019 -0.308 -4.686 1.00 15.00 C ATOM 110 CD1 PHE A 6 -4.884 -1.660 -5.024 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.285 0.288 -4.670 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.018 -2.416 -5.347 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.418 -0.468 -4.993 1.00 15.00 C ATOM 114 CZ PHE A 6 -7.284 -1.820 -5.331 1.00 15.00 C ATOM 0 H PHE A 6 -3.603 1.947 -2.398 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.621 -0.989 -2.776 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.070 1.554 -4.204 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.074 0.466 -5.151 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -3.907 -2.119 -5.036 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.388 1.331 -4.409 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -5.915 -3.459 -5.608 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.395 -0.008 -4.981 1.00 15.00 H new ATOM 0 HZ PHE A 6 -8.158 -2.403 -5.580 1.00 15.00 H new ATOM 124 N PHE A 7 -0.902 0.801 -3.134 1.00 15.00 N ATOM 125 CA PHE A 7 0.581 0.694 -3.253 1.00 15.00 C ATOM 126 C PHE A 7 1.171 0.426 -1.873 1.00 15.00 C ATOM 127 O PHE A 7 2.034 -0.411 -1.705 1.00 15.00 O ATOM 128 CB PHE A 7 1.031 2.061 -3.767 1.00 15.00 C ATOM 129 CG PHE A 7 2.017 1.882 -4.898 1.00 15.00 C ATOM 130 CD1 PHE A 7 1.556 1.599 -6.189 1.00 15.00 C ATOM 131 CD2 PHE A 7 3.391 1.997 -4.654 1.00 15.00 C ATOM 132 CE1 PHE A 7 2.469 1.432 -7.237 1.00 15.00 C ATOM 133 CE2 PHE A 7 4.303 1.830 -5.702 1.00 15.00 C ATOM 134 CZ PHE A 7 3.843 1.548 -6.993 1.00 15.00 C ATOM 0 H PHE A 7 -1.250 1.748 -2.982 1.00 15.00 H new ATOM 0 HA PHE A 7 0.900 -0.112 -3.914 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.169 2.633 -4.111 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.490 2.631 -2.959 1.00 15.00 H new ATOM 0 HD1 PHE A 7 0.496 1.510 -6.377 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.747 2.214 -3.658 1.00 15.00 H new ATOM 0 HE1 PHE A 7 2.114 1.214 -8.233 1.00 15.00 H new ATOM 0 HE2 PHE A 7 5.363 1.919 -5.514 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.548 1.420 -7.801 1.00 15.00 H new ATOM 144 N GLN A 8 0.690 1.120 -0.878 1.00 15.00 N ATOM 145 CA GLN A 8 1.184 0.894 0.504 1.00 15.00 C ATOM 146 C GLN A 8 1.043 -0.584 0.826 1.00 15.00 C ATOM 147 O GLN A 8 1.907 -1.192 1.411 1.00 15.00 O ATOM 148 CB GLN A 8 0.276 1.742 1.391 1.00 15.00 C ATOM 149 CG GLN A 8 0.568 3.222 1.131 1.00 15.00 C ATOM 150 CD GLN A 8 0.160 4.051 2.350 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.896 3.707 3.037 1.00 15.00 O flip ATOM 152 NE2 GLN A 8 0.809 5.024 2.682 1.00 15.00 N flip ATOM 0 H GLN A 8 -0.029 1.838 -0.967 1.00 15.00 H new ATOM 0 HA GLN A 8 2.230 1.166 0.645 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.770 1.522 1.179 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.446 1.503 2.441 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.629 3.362 0.923 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.023 3.561 0.250 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.634 5.294 2.146 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.528 5.571 3.496 1.00 15.00 H new ATOM 161 N ASN A 9 -0.027 -1.179 0.383 1.00 15.00 N ATOM 162 CA ASN A 9 -0.220 -2.634 0.610 1.00 15.00 C ATOM 163 C ASN A 9 0.919 -3.405 -0.062 1.00 15.00 C ATOM 164 O ASN A 9 1.087 -4.592 0.134 1.00 15.00 O ATOM 165 CB ASN A 9 -1.542 -2.965 -0.072 1.00 15.00 C ATOM 166 CG ASN A 9 -1.934 -4.410 0.242 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.399 -5.336 -0.333 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.852 -4.643 1.141 1.00 15.00 N ATOM 0 H ASN A 9 -0.779 -0.717 -0.129 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.227 -2.897 1.668 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.320 -2.284 0.271 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.451 -2.828 -1.150 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -3.119 -5.603 1.360 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.302 -3.865 1.624 1.00 15.00 H new ATOM 175 N ARG A 10 1.692 -2.725 -0.868 1.00 15.00 N ATOM 176 CA ARG A 10 2.815 -3.388 -1.581 1.00 15.00 C ATOM 177 C ARG A 10 4.092 -2.553 -1.459 1.00 15.00 C ATOM 178 O ARG A 10 5.064 -2.807 -2.140 1.00 15.00 O ATOM 179 CB ARG A 10 2.388 -3.475 -3.055 1.00 15.00 C ATOM 180 CG ARG A 10 1.000 -2.876 -3.244 1.00 15.00 C ATOM 181 CD ARG A 10 0.555 -3.060 -4.701 1.00 15.00 C ATOM 182 NE ARG A 10 -0.300 -4.276 -4.721 1.00 15.00 N ATOM 183 CZ ARG A 10 0.035 -5.344 -4.040 1.00 15.00 C ATOM 184 NH1 ARG A 10 0.997 -6.115 -4.468 1.00 15.00 N ATOM 185 NH2 ARG A 10 -0.592 -5.635 -2.934 1.00 15.00 N ATOM 0 H ARG A 10 1.589 -1.729 -1.062 1.00 15.00 H new ATOM 0 HA ARG A 10 3.024 -4.372 -1.161 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.107 -2.946 -3.680 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.389 -4.516 -3.379 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.290 -3.359 -2.572 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.012 -1.817 -2.988 1.00 15.00 H new ATOM 0 HD2 ARG A 10 0.002 -2.189 -5.052 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.416 -3.178 -5.359 1.00 15.00 H new ATOM 0 HE ARG A 10 -1.158 -4.279 -5.272 1.00 15.00 H new ATOM 0 HH11 ARG A 10 1.488 -5.886 -5.332 1.00 15.00 H new ATOM 0 HH12 ARG A 10 1.258 -6.947 -3.938 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.343 -5.031 -2.599 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -0.331 -6.466 -2.404 1.00 15.00 H new ATOM 199 N ARG A 11 4.107 -1.557 -0.609 1.00 15.00 N ATOM 200 CA ARG A 11 5.328 -0.727 -0.472 1.00 15.00 C ATOM 201 C ARG A 11 5.760 -0.712 0.987 1.00 15.00 C ATOM 202 O ARG A 11 6.929 -0.766 1.304 1.00 15.00 O ATOM 203 CB ARG A 11 4.906 0.659 -0.990 1.00 15.00 C ATOM 204 CG ARG A 11 4.408 1.569 0.126 1.00 15.00 C ATOM 205 CD ARG A 11 5.464 2.625 0.444 1.00 15.00 C ATOM 206 NE ARG A 11 6.718 1.879 0.702 1.00 15.00 N ATOM 207 CZ ARG A 11 7.442 2.152 1.753 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.867 2.377 2.902 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.743 2.207 1.652 1.00 15.00 N ATOM 0 H ARG A 11 3.327 -1.289 -0.009 1.00 15.00 H new ATOM 0 HA ARG A 11 6.187 -1.097 -1.031 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.753 1.131 -1.489 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.121 0.541 -1.737 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.477 2.051 -0.174 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.189 0.980 1.017 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.586 3.319 -0.388 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.176 3.217 1.313 1.00 15.00 H new ATOM 0 HE ARG A 11 7.017 1.149 0.055 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.851 2.340 2.980 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.434 2.590 3.723 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.192 2.037 0.752 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.310 2.420 2.473 1.00 15.00 H new ATOM 223 N MET A 12 4.812 -0.679 1.871 1.00 15.00 N ATOM 224 CA MET A 12 5.149 -0.708 3.323 1.00 15.00 C ATOM 225 C MET A 12 4.945 -2.131 3.813 1.00 15.00 C ATOM 226 O MET A 12 5.689 -2.629 4.633 1.00 15.00 O ATOM 227 CB MET A 12 4.213 0.267 4.041 1.00 15.00 C ATOM 228 CG MET A 12 2.868 0.305 3.354 1.00 15.00 C ATOM 229 SD MET A 12 1.580 0.691 4.569 1.00 15.00 S ATOM 230 CE MET A 12 2.031 2.422 4.835 1.00 15.00 C ATOM 0 H MET A 12 3.816 -0.633 1.656 1.00 15.00 H new ATOM 0 HA MET A 12 6.180 -0.411 3.516 1.00 15.00 H new ATOM 0 HB2 MET A 12 4.089 -0.036 5.081 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.653 1.264 4.050 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.873 1.055 2.563 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.662 -0.656 2.882 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.189 2.953 5.280 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.889 2.476 5.505 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.287 2.882 3.881 1.00 15.00 H new ATOM 240 N LYS A 13 3.976 -2.814 3.260 1.00 15.00 N ATOM 241 CA LYS A 13 3.768 -4.232 3.636 1.00 15.00 C ATOM 242 C LYS A 13 4.921 -5.029 3.027 1.00 15.00 C ATOM 243 O LYS A 13 5.189 -6.159 3.382 1.00 15.00 O ATOM 244 CB LYS A 13 2.441 -4.642 3.004 1.00 15.00 C ATOM 245 CG LYS A 13 1.357 -3.575 3.217 1.00 15.00 C ATOM 246 CD LYS A 13 1.446 -2.915 4.601 1.00 15.00 C ATOM 247 CE LYS A 13 0.629 -3.728 5.608 1.00 15.00 C ATOM 248 NZ LYS A 13 1.583 -4.731 6.158 1.00 15.00 N ATOM 0 H LYS A 13 3.324 -2.447 2.567 1.00 15.00 H new ATOM 0 HA LYS A 13 3.743 -4.400 4.713 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.583 -4.809 1.936 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.110 -5.588 3.433 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.449 -2.810 2.446 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.374 -4.031 3.098 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.486 -2.858 4.922 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.071 -1.893 4.553 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.228 -3.091 6.396 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.220 -4.213 5.127 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.184 -5.152 7.021 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.747 -5.477 5.453 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.485 -4.265 6.385 1.00 15.00 H new ATOM 262 N PHE A 14 5.613 -4.402 2.111 1.00 15.00 N ATOM 263 CA PHE A 14 6.776 -5.032 1.447 1.00 15.00 C ATOM 264 C PHE A 14 7.935 -5.080 2.433 1.00 15.00 C ATOM 265 O PHE A 14 8.881 -5.826 2.272 1.00 15.00 O ATOM 266 CB PHE A 14 7.102 -4.072 0.296 1.00 15.00 C ATOM 267 CG PHE A 14 7.496 -4.836 -0.959 1.00 15.00 C ATOM 268 CD1 PHE A 14 7.915 -6.176 -0.888 1.00 15.00 C ATOM 269 CD2 PHE A 14 7.448 -4.190 -2.202 1.00 15.00 C ATOM 270 CE1 PHE A 14 8.279 -6.861 -2.054 1.00 15.00 C ATOM 271 CE2 PHE A 14 7.813 -4.878 -3.366 1.00 15.00 C ATOM 272 CZ PHE A 14 8.227 -6.211 -3.292 1.00 15.00 C ATOM 0 H PHE A 14 5.409 -3.455 1.793 1.00 15.00 H new ATOM 0 HA PHE A 14 6.589 -6.049 1.102 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.236 -3.444 0.086 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.914 -3.408 0.591 1.00 15.00 H new ATOM 0 HD1 PHE A 14 7.956 -6.678 0.067 1.00 15.00 H new ATOM 0 HD2 PHE A 14 7.129 -3.160 -2.262 1.00 15.00 H new ATOM 0 HE1 PHE A 14 8.600 -7.891 -1.998 1.00 15.00 H new ATOM 0 HE2 PHE A 14 7.775 -4.378 -4.322 1.00 15.00 H new ATOM 0 HZ PHE A 14 8.507 -6.740 -4.191 1.00 15.00 H new ATOM 282 N LYS A 15 7.858 -4.273 3.455 1.00 15.00 N ATOM 283 CA LYS A 15 8.943 -4.244 4.469 1.00 15.00 C ATOM 284 C LYS A 15 8.342 -4.124 5.867 1.00 15.00 C ATOM 285 O LYS A 15 9.038 -3.913 6.841 1.00 15.00 O ATOM 286 CB LYS A 15 9.779 -3.003 4.138 1.00 15.00 C ATOM 287 CG LYS A 15 8.871 -1.786 3.923 1.00 15.00 C ATOM 288 CD LYS A 15 9.257 -1.081 2.621 1.00 15.00 C ATOM 289 CE LYS A 15 10.727 -0.651 2.679 1.00 15.00 C ATOM 290 NZ LYS A 15 11.049 -0.190 1.299 1.00 15.00 N ATOM 0 H LYS A 15 7.085 -3.630 3.630 1.00 15.00 H new ATOM 0 HA LYS A 15 9.547 -5.151 4.451 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.480 -2.803 4.948 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.372 -3.185 3.242 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.828 -2.100 3.883 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.964 -1.097 4.763 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.097 -1.748 1.774 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.620 -0.210 2.465 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.876 0.147 3.406 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.369 -1.479 2.978 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 12.059 -0.346 1.108 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.480 -0.725 0.613 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.833 0.824 1.212 1.00 15.00 H new ATOM 304 N LYS A 16 7.050 -4.243 5.963 1.00 15.00 N ATOM 305 CA LYS A 16 6.376 -4.126 7.271 1.00 15.00 C ATOM 306 C LYS A 16 6.961 -5.120 8.279 1.00 15.00 C ATOM 307 O LYS A 16 7.740 -5.964 7.865 1.00 15.00 O ATOM 308 CB LYS A 16 4.904 -4.408 6.959 1.00 15.00 C ATOM 309 CG LYS A 16 4.742 -5.811 6.368 1.00 15.00 C ATOM 310 CD LYS A 16 5.015 -6.851 7.447 1.00 15.00 C ATOM 311 CE LYS A 16 3.969 -7.966 7.372 1.00 15.00 C ATOM 312 NZ LYS A 16 4.741 -9.229 7.541 1.00 15.00 N ATOM 313 OXT LYS A 16 6.620 -5.020 9.446 1.00 15.00 O ATOM 0 H LYS A 16 6.427 -4.419 5.175 1.00 15.00 H new ATOM 0 HA LYS A 16 6.508 -3.148 7.734 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.310 -4.319 7.868 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.526 -3.665 6.257 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.734 -5.937 5.973 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.430 -5.948 5.534 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.014 -7.268 7.318 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.990 -6.382 8.431 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.217 -7.855 8.153 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.442 -7.950 6.418 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.092 -10.041 7.501 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.445 -9.310 6.779 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 5.226 -9.219 8.461 1.00 15.00 H new TER 327 LYS A 16