USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=6 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 :FLIP amide:sc= -1.31 F(o=-4.1!,f=-2.1) USER MOD Set 1.2: A 12 MET CE :methyl 150:sc= -0.785 (180deg=-0.604) USER MOD Single : A 4 LYS NZ :NH3+ -117:sc=-0.00876 (180deg=-0.216) USER MOD Single : A 9 ASN : amide:sc= -0.707 K(o=-0.71,f=-3.6!) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -0.133 (180deg=-0.539) USER MOD Single : A 15 LYS NZ :NH3+ -159:sc= -0.103 (180deg=-1.21) USER MOD Single : A 16 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.00665) USER MOD ----------------------------------------------------------------- ATOM 63 N LYS A 4 -2.959 4.910 -2.608 1.00 15.00 N ATOM 64 CA LYS A 4 -1.677 4.395 -2.077 1.00 15.00 C ATOM 65 C LYS A 4 -1.931 3.115 -1.305 1.00 15.00 C ATOM 66 O LYS A 4 -1.118 2.223 -1.291 1.00 15.00 O ATOM 67 CB LYS A 4 -1.160 5.494 -1.150 1.00 15.00 C ATOM 68 CG LYS A 4 -0.330 6.470 -1.961 1.00 15.00 C ATOM 69 CD LYS A 4 -1.235 7.165 -2.962 1.00 15.00 C ATOM 70 CE LYS A 4 -0.513 8.375 -3.562 1.00 15.00 C ATOM 71 NZ LYS A 4 -0.642 9.454 -2.541 1.00 15.00 N ATOM 0 HA LYS A 4 -0.956 4.164 -2.862 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.994 6.011 -0.677 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.559 5.061 -0.351 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.140 7.202 -1.305 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.472 5.944 -2.479 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.519 6.471 -3.753 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.155 7.485 -2.473 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.534 8.148 -3.765 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -0.964 8.673 -4.509 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -1.191 10.243 -2.938 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -1.129 9.081 -1.701 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 0.304 9.791 -2.271 1.00 15.00 H new ATOM 85 N ILE A 5 -3.065 3.004 -0.682 1.00 15.00 N ATOM 86 CA ILE A 5 -3.385 1.767 0.069 1.00 15.00 C ATOM 87 C ILE A 5 -3.179 0.589 -0.864 1.00 15.00 C ATOM 88 O ILE A 5 -2.782 -0.488 -0.467 1.00 15.00 O ATOM 89 CB ILE A 5 -4.851 1.925 0.441 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.975 2.891 1.621 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.439 0.567 0.843 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.861 3.949 1.600 1.00 15.00 C ATOM 0 H ILE A 5 -3.789 3.722 -0.661 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.768 1.604 0.953 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.396 2.315 -0.419 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.947 3.383 1.589 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.931 2.333 2.556 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.489 0.689 1.108 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.354 -0.128 0.008 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.892 0.173 1.700 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.979 4.619 2.452 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.890 3.456 1.658 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.922 4.523 0.676 1.00 15.00 H new ATOM 104 N PHE A 6 -3.422 0.819 -2.123 1.00 15.00 N ATOM 105 CA PHE A 6 -3.212 -0.265 -3.125 1.00 15.00 C ATOM 106 C PHE A 6 -1.708 -0.437 -3.334 1.00 15.00 C ATOM 107 O PHE A 6 -1.211 -1.530 -3.521 1.00 15.00 O ATOM 108 CB PHE A 6 -3.897 0.214 -4.405 1.00 15.00 C ATOM 109 CG PHE A 6 -5.388 0.014 -4.282 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.923 -1.279 -4.289 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.236 1.122 -4.160 1.00 15.00 C ATOM 112 CE1 PHE A 6 -7.306 -1.466 -4.174 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.619 0.935 -4.044 1.00 15.00 C ATOM 114 CZ PHE A 6 -8.153 -0.359 -4.051 1.00 15.00 C ATOM 0 H PHE A 6 -3.755 1.705 -2.502 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.621 -1.226 -2.812 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -3.673 1.267 -4.578 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.515 -0.338 -5.263 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -5.269 -2.133 -4.383 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -5.824 2.120 -4.155 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.719 -2.464 -4.180 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.273 1.789 -3.949 1.00 15.00 H new ATOM 0 HZ PHE A 6 -9.220 -0.503 -3.961 1.00 15.00 H new ATOM 124 N PHE A 7 -0.983 0.647 -3.268 1.00 15.00 N ATOM 125 CA PHE A 7 0.498 0.582 -3.423 1.00 15.00 C ATOM 126 C PHE A 7 1.125 0.336 -2.054 1.00 15.00 C ATOM 127 O PHE A 7 1.975 -0.514 -1.895 1.00 15.00 O ATOM 128 CB PHE A 7 0.898 1.957 -3.959 1.00 15.00 C ATOM 129 CG PHE A 7 1.774 1.793 -5.179 1.00 15.00 C ATOM 130 CD1 PHE A 7 3.014 1.153 -5.069 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.345 2.282 -6.419 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.825 1.001 -6.200 1.00 15.00 C ATOM 133 CE2 PHE A 7 2.157 2.130 -7.549 1.00 15.00 C ATOM 134 CZ PHE A 7 3.397 1.490 -7.439 1.00 15.00 C ATOM 0 H PHE A 7 -1.357 1.583 -3.112 1.00 15.00 H new ATOM 0 HA PHE A 7 0.826 -0.217 -4.088 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.008 2.532 -4.213 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.430 2.517 -3.190 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.345 0.777 -4.112 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.388 2.776 -6.503 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.781 0.506 -6.116 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.827 2.507 -8.506 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.024 1.374 -8.311 1.00 15.00 H new ATOM 144 N GLN A 8 0.688 1.063 -1.060 1.00 15.00 N ATOM 145 CA GLN A 8 1.218 0.865 0.315 1.00 15.00 C ATOM 146 C GLN A 8 1.121 -0.610 0.665 1.00 15.00 C ATOM 147 O GLN A 8 1.996 -1.176 1.282 1.00 15.00 O ATOM 148 CB GLN A 8 0.305 1.694 1.215 1.00 15.00 C ATOM 149 CG GLN A 8 0.535 3.179 0.931 1.00 15.00 C ATOM 150 CD GLN A 8 0.059 4.018 2.121 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.950 3.604 2.841 1.00 15.00 O flip ATOM 152 NE2 GLN A 8 0.611 5.063 2.399 1.00 15.00 N flip ATOM 0 H GLN A 8 -0.020 1.792 -1.146 1.00 15.00 H new ATOM 0 HA GLN A 8 2.260 1.167 0.422 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.738 1.434 1.034 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.511 1.475 2.263 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.593 3.363 0.746 1.00 15.00 H new ATOM 0 HG3 GLN A 8 -0.002 3.473 0.029 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.399 5.388 1.839 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.287 5.615 3.193 1.00 15.00 H new ATOM 161 N ASN A 9 0.078 -1.250 0.219 1.00 15.00 N ATOM 162 CA ASN A 9 -0.071 -2.706 0.475 1.00 15.00 C ATOM 163 C ASN A 9 1.114 -3.448 -0.146 1.00 15.00 C ATOM 164 O ASN A 9 1.300 -4.633 0.053 1.00 15.00 O ATOM 165 CB ASN A 9 -1.364 -3.099 -0.236 1.00 15.00 C ATOM 166 CG ASN A 9 -1.664 -4.579 0.015 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.038 -5.208 0.845 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.605 -5.166 -0.672 1.00 15.00 N ATOM 0 H ASN A 9 -0.680 -0.824 -0.314 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.100 -2.948 1.537 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.189 -2.485 0.125 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.272 -2.913 -1.306 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.814 -6.151 -0.512 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.132 -4.640 -1.369 1.00 15.00 H new ATOM 175 N ARG A 10 1.905 -2.748 -0.915 1.00 15.00 N ATOM 176 CA ARG A 10 3.072 -3.380 -1.579 1.00 15.00 C ATOM 177 C ARG A 10 4.334 -2.540 -1.361 1.00 15.00 C ATOM 178 O ARG A 10 5.369 -2.810 -1.939 1.00 15.00 O ATOM 179 CB ARG A 10 2.720 -3.391 -3.061 1.00 15.00 C ATOM 180 CG ARG A 10 1.305 -3.925 -3.249 1.00 15.00 C ATOM 181 CD ARG A 10 1.262 -5.418 -2.896 1.00 15.00 C ATOM 182 NE ARG A 10 1.325 -6.150 -4.187 1.00 15.00 N ATOM 183 CZ ARG A 10 2.179 -5.801 -5.116 1.00 15.00 C ATOM 184 NH1 ARG A 10 3.459 -5.956 -4.915 1.00 15.00 N ATOM 185 NH2 ARG A 10 1.750 -5.301 -6.242 1.00 15.00 N ATOM 0 H ARG A 10 1.787 -1.754 -1.111 1.00 15.00 H new ATOM 0 HA ARG A 10 3.271 -4.376 -1.184 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.796 -2.384 -3.470 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.429 -4.012 -3.608 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.611 -3.372 -2.616 1.00 15.00 H new ATOM 0 HG3 ARG A 10 0.984 -3.776 -4.280 1.00 15.00 H new ATOM 0 HD2 ARG A 10 2.099 -5.690 -2.253 1.00 15.00 H new ATOM 0 HD3 ARG A 10 0.349 -5.664 -2.353 1.00 15.00 H new ATOM 0 HE ARG A 10 0.695 -6.935 -4.352 1.00 15.00 H new ATOM 0 HH11 ARG A 10 3.793 -6.349 -4.035 1.00 15.00 H new ATOM 0 HH12 ARG A 10 4.125 -5.685 -5.638 1.00 15.00 H new ATOM 0 HH21 ARG A 10 0.749 -5.182 -6.399 1.00 15.00 H new ATOM 0 HH22 ARG A 10 2.415 -5.029 -6.966 1.00 15.00 H new ATOM 199 N ARG A 11 4.262 -1.511 -0.549 1.00 15.00 N ATOM 200 CA ARG A 11 5.454 -0.662 -0.330 1.00 15.00 C ATOM 201 C ARG A 11 5.820 -0.683 1.147 1.00 15.00 C ATOM 202 O ARG A 11 6.973 -0.712 1.513 1.00 15.00 O ATOM 203 CB ARG A 11 5.011 0.731 -0.818 1.00 15.00 C ATOM 204 CG ARG A 11 4.513 1.610 0.321 1.00 15.00 C ATOM 205 CD ARG A 11 5.586 2.626 0.706 1.00 15.00 C ATOM 206 NE ARG A 11 6.832 1.850 0.915 1.00 15.00 N ATOM 207 CZ ARG A 11 7.559 2.048 1.981 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.987 2.206 3.143 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.860 2.092 1.883 1.00 15.00 N ATOM 0 H ARG A 11 3.427 -1.231 -0.034 1.00 15.00 H new ATOM 0 HA ARG A 11 6.347 -0.993 -0.860 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.847 1.223 -1.315 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.221 0.619 -1.560 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.602 2.128 0.020 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.259 0.993 1.183 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.718 3.370 -0.080 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.306 3.164 1.611 1.00 15.00 H new ATOM 0 HE ARG A 11 7.122 1.159 0.223 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.970 2.175 3.219 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.557 2.361 3.975 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.307 1.972 0.974 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.429 2.247 2.715 1.00 15.00 H new ATOM 223 N MET A 12 4.834 -0.700 1.987 1.00 15.00 N ATOM 224 CA MET A 12 5.104 -0.756 3.453 1.00 15.00 C ATOM 225 C MET A 12 4.897 -2.188 3.913 1.00 15.00 C ATOM 226 O MET A 12 5.611 -2.692 4.756 1.00 15.00 O ATOM 227 CB MET A 12 4.126 0.203 4.137 1.00 15.00 C ATOM 228 CG MET A 12 2.820 0.255 3.376 1.00 15.00 C ATOM 229 SD MET A 12 1.472 0.675 4.510 1.00 15.00 S ATOM 230 CE MET A 12 1.690 2.471 4.466 1.00 15.00 C ATOM 0 H MET A 12 3.848 -0.678 1.728 1.00 15.00 H new ATOM 0 HA MET A 12 6.123 -0.458 3.701 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.945 -0.122 5.162 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.563 1.200 4.191 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.882 0.995 2.578 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.624 -0.707 2.903 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.728 2.958 4.625 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.383 2.773 5.251 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.090 2.765 3.496 1.00 15.00 H new ATOM 240 N LYS A 13 3.963 -2.872 3.307 1.00 15.00 N ATOM 241 CA LYS A 13 3.760 -4.299 3.647 1.00 15.00 C ATOM 242 C LYS A 13 4.934 -5.066 3.042 1.00 15.00 C ATOM 243 O LYS A 13 5.197 -6.210 3.358 1.00 15.00 O ATOM 244 CB LYS A 13 2.455 -4.706 2.974 1.00 15.00 C ATOM 245 CG LYS A 13 1.373 -3.629 3.136 1.00 15.00 C ATOM 246 CD LYS A 13 1.390 -2.984 4.529 1.00 15.00 C ATOM 247 CE LYS A 13 0.432 -3.739 5.454 1.00 15.00 C ATOM 248 NZ LYS A 13 1.242 -4.853 6.023 1.00 15.00 N ATOM 0 H LYS A 13 3.336 -2.500 2.594 1.00 15.00 H new ATOM 0 HA LYS A 13 3.711 -4.494 4.718 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.633 -4.886 1.914 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.102 -5.644 3.402 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.517 -2.857 2.380 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.394 -4.072 2.956 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.400 -3.005 4.939 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.096 -1.937 4.460 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.048 -3.089 6.240 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.430 -4.118 4.905 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.809 -5.179 6.911 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.274 -5.640 5.344 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.209 -4.518 6.211 1.00 15.00 H new ATOM 262 N PHE A 14 5.648 -4.399 2.172 1.00 15.00 N ATOM 263 CA PHE A 14 6.831 -4.991 1.510 1.00 15.00 C ATOM 264 C PHE A 14 7.986 -5.028 2.505 1.00 15.00 C ATOM 265 O PHE A 14 8.963 -5.728 2.320 1.00 15.00 O ATOM 266 CB PHE A 14 7.127 -4.017 0.364 1.00 15.00 C ATOM 267 CG PHE A 14 7.309 -4.782 -0.925 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.316 -5.667 -1.361 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.471 -4.604 -1.684 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.485 -6.374 -2.556 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.640 -5.313 -2.881 1.00 15.00 C ATOM 272 CZ PHE A 14 7.647 -6.197 -3.317 1.00 15.00 C ATOM 0 H PHE A 14 5.447 -3.440 1.890 1.00 15.00 H new ATOM 0 HA PHE A 14 6.679 -6.010 1.155 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.310 -3.303 0.261 1.00 15.00 H new ATOM 0 HB3 PHE A 14 8.026 -3.442 0.586 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.419 -5.804 -0.775 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.237 -3.921 -1.348 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.719 -7.057 -2.892 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.537 -5.177 -3.467 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.777 -6.743 -4.240 1.00 15.00 H new ATOM 282 N LYS A 15 7.868 -4.279 3.569 1.00 15.00 N ATOM 283 CA LYS A 15 8.940 -4.263 4.597 1.00 15.00 C ATOM 284 C LYS A 15 8.319 -4.232 5.993 1.00 15.00 C ATOM 285 O LYS A 15 8.998 -4.067 6.987 1.00 15.00 O ATOM 286 CB LYS A 15 9.739 -2.983 4.339 1.00 15.00 C ATOM 287 CG LYS A 15 8.793 -1.787 4.183 1.00 15.00 C ATOM 288 CD LYS A 15 9.171 -0.999 2.929 1.00 15.00 C ATOM 289 CE LYS A 15 10.632 -0.545 3.019 1.00 15.00 C ATOM 290 NZ LYS A 15 10.685 0.347 4.211 1.00 15.00 N ATOM 0 H LYS A 15 7.070 -3.676 3.768 1.00 15.00 H new ATOM 0 HA LYS A 15 9.574 -5.148 4.542 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.429 -2.804 5.164 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.342 -3.098 3.438 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.762 -2.132 4.111 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.854 -1.145 5.061 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.027 -1.618 2.043 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.518 -0.133 2.822 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.304 -1.396 3.133 1.00 15.00 H new ATOM 0 HE3 LYS A 15 10.937 -0.016 2.116 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.518 0.966 4.145 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.824 0.929 4.248 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.750 -0.230 5.074 1.00 15.00 H new ATOM 304 N LYS A 16 7.025 -4.376 6.064 1.00 15.00 N ATOM 305 CA LYS A 16 6.330 -4.346 7.366 1.00 15.00 C ATOM 306 C LYS A 16 6.906 -5.398 8.318 1.00 15.00 C ATOM 307 O LYS A 16 7.718 -6.192 7.872 1.00 15.00 O ATOM 308 CB LYS A 16 4.865 -4.619 7.013 1.00 15.00 C ATOM 309 CG LYS A 16 4.726 -5.983 6.331 1.00 15.00 C ATOM 310 CD LYS A 16 4.975 -7.087 7.349 1.00 15.00 C ATOM 311 CE LYS A 16 3.928 -8.192 7.185 1.00 15.00 C ATOM 312 NZ LYS A 16 4.379 -8.976 6.003 1.00 15.00 N ATOM 313 OXT LYS A 16 6.528 -5.389 9.478 1.00 15.00 O ATOM 0 H LYS A 16 6.416 -4.515 5.257 1.00 15.00 H new ATOM 0 HA LYS A 16 6.447 -3.398 7.891 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.256 -4.593 7.916 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.491 -3.836 6.354 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.729 -6.087 5.902 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.437 -6.065 5.509 1.00 15.00 H new ATOM 0 HD2 LYS A 16 5.975 -7.499 7.215 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.931 -6.679 8.359 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.871 -8.818 8.076 1.00 15.00 H new ATOM 0 HE3 LYS A 16 2.934 -7.774 7.026 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.581 -9.108 5.349 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.143 -8.464 5.518 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.728 -9.905 6.315 1.00 15.00 H new