USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 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 : amide:sc= -1.21 K(o=-1.2,f=-4.2!) USER MOD Set 1.2: A 12 MET CE :methyl 165:sc=-0.00333 (180deg=-0.0134) USER MOD Single : A 4 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.485) USER MOD Single : A 9 ASN : amide:sc= -0.278 K(o=-0.28,f=-2.7!) USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= -0.27 (180deg=-0.549) USER MOD Single : A 15 LYS NZ :NH3+ -159:sc= -0.133 (180deg=-0.666) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 63 N LYS A 4 -2.788 4.932 -2.563 1.00 15.00 N ATOM 64 CA LYS A 4 -1.557 4.506 -1.866 1.00 15.00 C ATOM 65 C LYS A 4 -1.856 3.222 -1.125 1.00 15.00 C ATOM 66 O LYS A 4 -1.076 2.303 -1.115 1.00 15.00 O ATOM 67 CB LYS A 4 -1.228 5.621 -0.878 1.00 15.00 C ATOM 68 CG LYS A 4 -0.400 6.677 -1.583 1.00 15.00 C ATOM 69 CD LYS A 4 -1.269 7.363 -2.617 1.00 15.00 C ATOM 70 CE LYS A 4 -0.656 8.715 -2.991 1.00 15.00 C ATOM 71 NZ LYS A 4 0.667 8.384 -3.591 1.00 15.00 N ATOM 0 HA LYS A 4 -0.724 4.332 -2.547 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.146 6.061 -0.488 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.679 5.219 -0.026 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -0.023 7.404 -0.864 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.467 6.221 -2.060 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.359 6.736 -3.504 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.275 7.505 -2.224 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.287 9.253 -3.699 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -0.544 9.354 -2.115 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.997 9.184 -4.168 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 1.355 8.197 -2.834 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 0.575 7.540 -4.191 1.00 15.00 H new ATOM 85 N ILE A 5 -3.008 3.144 -0.536 1.00 15.00 N ATOM 86 CA ILE A 5 -3.398 1.901 0.180 1.00 15.00 C ATOM 87 C ILE A 5 -3.220 0.735 -0.772 1.00 15.00 C ATOM 88 O ILE A 5 -2.926 -0.375 -0.380 1.00 15.00 O ATOM 89 CB ILE A 5 -4.870 2.113 0.526 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.029 3.418 1.326 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.375 0.935 1.361 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.762 3.708 2.138 1.00 15.00 C ATOM 0 H ILE A 5 -3.703 3.890 -0.518 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.808 1.693 1.072 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.451 2.180 -0.394 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.230 4.246 0.646 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.886 3.339 1.994 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.426 1.088 1.607 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.266 0.012 0.791 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.793 0.865 2.280 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.892 4.634 2.697 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.579 2.888 2.832 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.912 3.808 1.463 1.00 15.00 H new ATOM 104 N PHE A 6 -3.357 1.008 -2.035 1.00 15.00 N ATOM 105 CA PHE A 6 -3.151 -0.061 -3.049 1.00 15.00 C ATOM 106 C PHE A 6 -1.645 -0.273 -3.216 1.00 15.00 C ATOM 107 O PHE A 6 -1.174 -1.375 -3.402 1.00 15.00 O ATOM 108 CB PHE A 6 -3.779 0.471 -4.340 1.00 15.00 C ATOM 109 CG PHE A 6 -4.932 -0.417 -4.746 1.00 15.00 C ATOM 110 CD1 PHE A 6 -4.703 -1.535 -5.555 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.230 -0.121 -4.311 1.00 15.00 C ATOM 112 CE1 PHE A 6 -5.771 -2.359 -5.932 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.298 -0.944 -4.688 1.00 15.00 C ATOM 114 CZ PHE A 6 -7.068 -2.062 -5.498 1.00 15.00 C ATOM 0 H PHE A 6 -3.603 1.924 -2.411 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.599 -1.015 -2.770 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.128 1.493 -4.192 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.033 0.501 -5.134 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -3.702 -1.763 -5.889 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.407 0.741 -3.685 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -5.594 -3.222 -6.557 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.299 -0.716 -4.354 1.00 15.00 H new ATOM 0 HZ PHE A 6 -7.892 -2.696 -5.788 1.00 15.00 H new ATOM 124 N PHE A 7 -0.891 0.791 -3.116 1.00 15.00 N ATOM 125 CA PHE A 7 0.595 0.695 -3.229 1.00 15.00 C ATOM 126 C PHE A 7 1.181 0.450 -1.844 1.00 15.00 C ATOM 127 O PHE A 7 2.055 -0.373 -1.662 1.00 15.00 O ATOM 128 CB PHE A 7 1.035 2.060 -3.757 1.00 15.00 C ATOM 129 CG PHE A 7 2.048 1.877 -4.862 1.00 15.00 C ATOM 130 CD1 PHE A 7 1.657 1.316 -6.084 1.00 15.00 C ATOM 131 CD2 PHE A 7 3.378 2.266 -4.664 1.00 15.00 C ATOM 132 CE1 PHE A 7 2.596 1.146 -7.108 1.00 15.00 C ATOM 133 CE2 PHE A 7 4.317 2.096 -5.688 1.00 15.00 C ATOM 134 CZ PHE A 7 3.926 1.536 -6.910 1.00 15.00 C ATOM 0 H PHE A 7 -1.246 1.734 -2.959 1.00 15.00 H new ATOM 0 HA PHE A 7 0.923 -0.116 -3.879 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.172 2.612 -4.130 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.467 2.651 -2.949 1.00 15.00 H new ATOM 0 HD1 PHE A 7 0.631 1.015 -6.236 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.680 2.697 -3.721 1.00 15.00 H new ATOM 0 HE1 PHE A 7 2.295 0.714 -8.051 1.00 15.00 H new ATOM 0 HE2 PHE A 7 5.343 2.397 -5.535 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.650 1.405 -7.700 1.00 15.00 H new ATOM 144 N GLN A 8 0.684 1.146 -0.858 1.00 15.00 N ATOM 145 CA GLN A 8 1.174 0.940 0.529 1.00 15.00 C ATOM 146 C GLN A 8 1.043 -0.536 0.864 1.00 15.00 C ATOM 147 O GLN A 8 1.906 -1.130 1.467 1.00 15.00 O ATOM 148 CB GLN A 8 0.255 1.786 1.406 1.00 15.00 C ATOM 149 CG GLN A 8 0.530 3.269 1.139 1.00 15.00 C ATOM 150 CD GLN A 8 0.011 4.107 2.310 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.475 3.576 3.289 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.094 5.409 2.250 1.00 15.00 N ATOM 0 H GLN A 8 -0.045 1.852 -0.957 1.00 15.00 H new ATOM 0 HA GLN A 8 2.216 1.225 0.671 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.788 1.553 1.192 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.423 1.556 2.458 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.600 3.433 1.007 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.044 3.578 0.214 1.00 15.00 H new ATOM 0 HE21 GLN A 8 0.502 5.857 1.429 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -0.249 5.978 3.024 1.00 15.00 H new ATOM 161 N ASN A 9 -0.017 -1.143 0.418 1.00 15.00 N ATOM 162 CA ASN A 9 -0.202 -2.597 0.660 1.00 15.00 C ATOM 163 C ASN A 9 0.948 -3.367 0.009 1.00 15.00 C ATOM 164 O ASN A 9 1.121 -4.552 0.219 1.00 15.00 O ATOM 165 CB ASN A 9 -1.517 -2.947 -0.031 1.00 15.00 C ATOM 166 CG ASN A 9 -1.901 -4.391 0.297 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.484 -4.931 1.303 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.685 -5.045 -0.517 1.00 15.00 N ATOM 0 H ASN A 9 -0.767 -0.692 -0.106 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.217 -2.848 1.721 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.304 -2.268 0.297 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.417 -2.823 -1.109 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.947 -6.008 -0.309 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.035 -4.592 -1.361 1.00 15.00 H new ATOM 175 N ARG A 10 1.726 -2.692 -0.796 1.00 15.00 N ATOM 176 CA ARG A 10 2.860 -3.358 -1.489 1.00 15.00 C ATOM 177 C ARG A 10 4.140 -2.526 -1.355 1.00 15.00 C ATOM 178 O ARG A 10 5.142 -2.827 -1.973 1.00 15.00 O ATOM 179 CB ARG A 10 2.450 -3.449 -2.968 1.00 15.00 C ATOM 180 CG ARG A 10 1.057 -2.859 -3.171 1.00 15.00 C ATOM 181 CD ARG A 10 0.632 -3.031 -4.636 1.00 15.00 C ATOM 182 NE ARG A 10 -0.330 -4.165 -4.656 1.00 15.00 N ATOM 183 CZ ARG A 10 -0.085 -5.265 -3.990 1.00 15.00 C ATOM 184 NH1 ARG A 10 0.794 -6.118 -4.439 1.00 15.00 N ATOM 185 NH2 ARG A 10 -0.721 -5.509 -2.876 1.00 15.00 N ATOM 0 H ARG A 10 1.620 -1.699 -1.003 1.00 15.00 H new ATOM 0 HA ARG A 10 3.064 -4.339 -1.059 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.172 -2.915 -3.586 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.462 -4.490 -3.292 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.342 -3.355 -2.514 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.056 -1.802 -2.904 1.00 15.00 H new ATOM 0 HD2 ARG A 10 0.169 -2.121 -5.017 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.494 -3.240 -5.270 1.00 15.00 H new ATOM 0 HE ARG A 10 -1.192 -4.085 -5.196 1.00 15.00 H new ATOM 0 HH11 ARG A 10 1.291 -5.928 -5.309 1.00 15.00 H new ATOM 0 HH12 ARG A 10 0.985 -6.975 -3.920 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.409 -4.843 -2.525 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -0.530 -6.366 -2.357 1.00 15.00 H new ATOM 199 N ARG A 11 4.124 -1.482 -0.563 1.00 15.00 N ATOM 200 CA ARG A 11 5.343 -0.654 -0.419 1.00 15.00 C ATOM 201 C ARG A 11 5.779 -0.666 1.038 1.00 15.00 C ATOM 202 O ARG A 11 6.948 -0.705 1.349 1.00 15.00 O ATOM 203 CB ARG A 11 4.913 0.740 -0.904 1.00 15.00 C ATOM 204 CG ARG A 11 4.454 1.633 0.241 1.00 15.00 C ATOM 205 CD ARG A 11 5.533 2.669 0.558 1.00 15.00 C ATOM 206 NE ARG A 11 6.795 1.908 0.734 1.00 15.00 N ATOM 207 CZ ARG A 11 7.594 2.184 1.728 1.00 15.00 C ATOM 208 NH1 ARG A 11 7.232 1.916 2.951 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.758 2.729 1.497 1.00 15.00 N ATOM 0 H ARG A 11 3.320 -1.175 -0.016 1.00 15.00 H new ATOM 0 HA ARG A 11 6.200 -1.010 -0.991 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.746 1.215 -1.421 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.105 0.637 -1.628 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.524 2.134 -0.028 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.247 1.029 1.124 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.625 3.395 -0.250 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.285 3.226 1.461 1.00 15.00 H new ATOM 0 HE ARG A 11 7.038 1.167 0.076 1.00 15.00 H new ATOM 0 HH11 ARG A 11 6.323 1.490 3.132 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.858 2.132 3.727 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.042 2.939 0.540 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.383 2.945 2.274 1.00 15.00 H new ATOM 223 N MET A 12 4.834 -0.666 1.924 1.00 15.00 N ATOM 224 CA MET A 12 5.172 -0.715 3.376 1.00 15.00 C ATOM 225 C MET A 12 4.952 -2.140 3.856 1.00 15.00 C ATOM 226 O MET A 12 5.695 -2.656 4.666 1.00 15.00 O ATOM 227 CB MET A 12 4.248 0.268 4.098 1.00 15.00 C ATOM 228 CG MET A 12 2.905 0.331 3.406 1.00 15.00 C ATOM 229 SD MET A 12 1.624 0.783 4.604 1.00 15.00 S ATOM 230 CE MET A 12 2.048 2.538 4.735 1.00 15.00 C ATOM 0 H MET A 12 3.837 -0.634 1.711 1.00 15.00 H new ATOM 0 HA MET A 12 6.207 -0.436 3.573 1.00 15.00 H new ATOM 0 HB2 MET A 12 4.116 -0.041 5.135 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.702 1.259 4.116 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.935 1.062 2.598 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.671 -0.634 2.955 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.230 3.075 5.214 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.954 2.650 5.331 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.216 2.947 3.739 1.00 15.00 H new ATOM 240 N LYS A 13 3.968 -2.804 3.306 1.00 15.00 N ATOM 241 CA LYS A 13 3.744 -4.221 3.671 1.00 15.00 C ATOM 242 C LYS A 13 4.859 -5.029 3.011 1.00 15.00 C ATOM 243 O LYS A 13 5.110 -6.175 3.332 1.00 15.00 O ATOM 244 CB LYS A 13 2.393 -4.600 3.072 1.00 15.00 C ATOM 245 CG LYS A 13 1.345 -3.499 3.288 1.00 15.00 C ATOM 246 CD LYS A 13 1.467 -2.833 4.666 1.00 15.00 C ATOM 247 CE LYS A 13 0.648 -3.621 5.690 1.00 15.00 C ATOM 248 NZ LYS A 13 1.628 -4.524 6.355 1.00 15.00 N ATOM 0 H LYS A 13 3.315 -2.421 2.622 1.00 15.00 H new ATOM 0 HA LYS A 13 3.748 -4.401 4.746 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.508 -4.788 2.004 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.043 -5.529 3.523 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.453 -2.742 2.511 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.348 -3.925 3.181 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.512 -2.796 4.972 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.113 -1.803 4.616 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.172 -2.956 6.411 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.147 -4.189 5.207 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.224 -4.880 7.244 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.844 -5.325 5.727 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.502 -3.998 6.558 1.00 15.00 H new ATOM 262 N PHE A 14 5.536 -4.399 2.087 1.00 15.00 N ATOM 263 CA PHE A 14 6.661 -5.038 1.370 1.00 15.00 C ATOM 264 C PHE A 14 7.869 -5.095 2.300 1.00 15.00 C ATOM 265 O PHE A 14 8.809 -5.832 2.076 1.00 15.00 O ATOM 266 CB PHE A 14 6.921 -4.097 0.188 1.00 15.00 C ATOM 267 CG PHE A 14 6.952 -4.889 -1.098 1.00 15.00 C ATOM 268 CD1 PHE A 14 5.867 -5.704 -1.444 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.063 -4.807 -1.944 1.00 15.00 C ATOM 270 CE1 PHE A 14 5.894 -6.438 -2.635 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.091 -5.541 -3.136 1.00 15.00 C ATOM 272 CZ PHE A 14 7.006 -6.356 -3.482 1.00 15.00 C ATOM 0 H PHE A 14 5.344 -3.440 1.797 1.00 15.00 H new ATOM 0 HA PHE A 14 6.458 -6.058 1.043 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.142 -3.336 0.139 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.868 -3.575 0.328 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.009 -5.766 -0.791 1.00 15.00 H new ATOM 0 HD2 PHE A 14 8.899 -4.178 -1.678 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.058 -7.067 -2.901 1.00 15.00 H new ATOM 0 HE2 PHE A 14 8.949 -5.479 -3.789 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.027 -6.921 -4.402 1.00 15.00 H new ATOM 282 N LYS A 15 7.836 -4.323 3.355 1.00 15.00 N ATOM 283 CA LYS A 15 8.967 -4.327 4.320 1.00 15.00 C ATOM 284 C LYS A 15 8.427 -4.243 5.746 1.00 15.00 C ATOM 285 O LYS A 15 9.165 -4.064 6.695 1.00 15.00 O ATOM 286 CB LYS A 15 9.797 -3.086 3.987 1.00 15.00 C ATOM 287 CG LYS A 15 8.890 -1.857 3.861 1.00 15.00 C ATOM 288 CD LYS A 15 9.217 -1.112 2.567 1.00 15.00 C ATOM 289 CE LYS A 15 10.712 -0.771 2.522 1.00 15.00 C ATOM 290 NZ LYS A 15 10.783 0.564 1.866 1.00 15.00 N ATOM 0 H LYS A 15 7.071 -3.690 3.587 1.00 15.00 H new ATOM 0 HA LYS A 15 9.565 -5.236 4.250 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.542 -2.919 4.765 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.340 -3.243 3.055 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.844 -2.162 3.863 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.031 -1.198 4.718 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.949 -1.726 1.707 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.625 -0.199 2.504 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.141 -0.742 3.524 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.270 -1.518 1.958 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.737 0.710 1.479 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.086 0.610 1.095 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.575 1.306 2.565 1.00 15.00 H new ATOM 304 N LYS A 16 7.137 -4.357 5.896 1.00 15.00 N ATOM 305 CA LYS A 16 6.520 -4.274 7.234 1.00 15.00 C ATOM 306 C LYS A 16 7.127 -5.313 8.182 1.00 15.00 C ATOM 307 O LYS A 16 7.921 -6.115 7.720 1.00 15.00 O ATOM 308 CB LYS A 16 5.031 -4.520 6.975 1.00 15.00 C ATOM 309 CG LYS A 16 4.821 -5.896 6.335 1.00 15.00 C ATOM 310 CD LYS A 16 5.106 -6.982 7.363 1.00 15.00 C ATOM 311 CE LYS A 16 4.021 -8.059 7.297 1.00 15.00 C ATOM 312 NZ LYS A 16 4.621 -9.252 7.958 1.00 15.00 N ATOM 313 OXT LYS A 16 6.787 -5.288 9.352 1.00 15.00 O ATOM 0 H LYS A 16 6.480 -4.507 5.131 1.00 15.00 H new ATOM 0 HA LYS A 16 6.689 -3.315 7.724 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.477 -4.459 7.912 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.636 -3.743 6.320 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.798 -5.986 5.969 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.479 -6.013 5.474 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.083 -7.426 7.174 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.140 -6.549 8.363 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.114 -7.738 7.810 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.744 -8.277 6.266 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.935 -10.034 7.952 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.478 -9.539 7.444 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.869 -9.017 8.940 1.00 15.00 H new