USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=2 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= -3.75 K(o=-5,f=-12!) USER MOD Set 1.2: A 12 MET CE :methyl 161:sc= -1.23 (180deg=-0.666) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.394 K(o=-0.39,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.0125 (180deg=-0.221) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 63 N LYS A 4 -2.840 4.881 -2.500 1.00 15.00 N ATOM 64 CA LYS A 4 -1.637 4.358 -1.812 1.00 15.00 C ATOM 65 C LYS A 4 -1.983 3.053 -1.125 1.00 15.00 C ATOM 66 O LYS A 4 -1.192 2.141 -1.081 1.00 15.00 O ATOM 67 CB LYS A 4 -1.265 5.424 -0.786 1.00 15.00 C ATOM 68 CG LYS A 4 -0.343 6.437 -1.436 1.00 15.00 C ATOM 69 CD LYS A 4 -1.107 7.163 -2.527 1.00 15.00 C ATOM 70 CE LYS A 4 -0.347 8.429 -2.929 1.00 15.00 C ATOM 71 NZ LYS A 4 0.407 8.053 -4.156 1.00 15.00 N ATOM 0 HA LYS A 4 -0.812 4.161 -2.497 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.163 5.917 -0.414 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.774 4.965 0.072 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.021 7.147 -0.693 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.531 5.938 -1.855 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.233 6.512 -3.392 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.106 7.422 -2.175 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.031 9.255 -3.124 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.327 8.753 -2.136 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.954 8.871 -4.492 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 1.055 7.269 -3.939 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.260 7.755 -4.896 1.00 15.00 H new ATOM 85 N ILE A 5 -3.171 2.944 -0.612 1.00 15.00 N ATOM 86 CA ILE A 5 -3.587 1.682 0.048 1.00 15.00 C ATOM 87 C ILE A 5 -3.287 0.541 -0.908 1.00 15.00 C ATOM 88 O ILE A 5 -2.958 -0.560 -0.518 1.00 15.00 O ATOM 89 CB ILE A 5 -5.086 1.851 0.253 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.339 2.787 1.438 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.728 0.490 0.542 1.00 15.00 C ATOM 92 CD1 ILE A 5 -4.174 3.771 1.642 1.00 15.00 C ATOM 0 H ILE A 5 -3.877 3.680 -0.621 1.00 15.00 H new ATOM 0 HA ILE A 5 -3.079 1.471 0.989 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.523 2.275 -0.651 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -6.261 3.344 1.272 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.481 2.198 2.344 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.801 0.617 0.688 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.553 -0.181 -0.299 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -5.287 0.064 1.443 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -4.390 4.419 2.492 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.257 3.214 1.834 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -4.049 4.378 0.745 1.00 15.00 H new ATOM 104 N PHE A 6 -3.372 0.838 -2.171 1.00 15.00 N ATOM 105 CA PHE A 6 -3.060 -0.192 -3.199 1.00 15.00 C ATOM 106 C PHE A 6 -1.543 -0.365 -3.262 1.00 15.00 C ATOM 107 O PHE A 6 -1.036 -1.459 -3.386 1.00 15.00 O ATOM 108 CB PHE A 6 -3.604 0.371 -4.514 1.00 15.00 C ATOM 109 CG PHE A 6 -4.373 -0.701 -5.249 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.695 -0.987 -4.887 1.00 15.00 C ATOM 111 CD2 PHE A 6 -3.765 -1.408 -6.292 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.409 -1.979 -5.569 1.00 15.00 C ATOM 113 CE2 PHE A 6 -4.478 -2.402 -6.974 1.00 15.00 C ATOM 114 CZ PHE A 6 -5.800 -2.687 -6.612 1.00 15.00 C ATOM 0 H PHE A 6 -3.644 1.750 -2.538 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.500 -1.166 -2.983 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.252 1.225 -4.315 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -2.783 0.732 -5.133 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -6.164 -0.442 -4.081 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -2.745 -1.187 -6.571 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.429 -2.198 -5.291 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -4.008 -2.948 -7.779 1.00 15.00 H new ATOM 0 HZ PHE A 6 -6.350 -3.453 -7.138 1.00 15.00 H new ATOM 124 N PHE A 7 -0.821 0.719 -3.145 1.00 15.00 N ATOM 125 CA PHE A 7 0.670 0.648 -3.163 1.00 15.00 C ATOM 126 C PHE A 7 1.165 0.343 -1.755 1.00 15.00 C ATOM 127 O PHE A 7 2.030 -0.481 -1.557 1.00 15.00 O ATOM 128 CB PHE A 7 1.125 2.043 -3.596 1.00 15.00 C ATOM 129 CG PHE A 7 2.187 1.924 -4.666 1.00 15.00 C ATOM 130 CD1 PHE A 7 3.264 1.047 -4.494 1.00 15.00 C ATOM 131 CD2 PHE A 7 2.091 2.694 -5.831 1.00 15.00 C ATOM 132 CE1 PHE A 7 4.245 0.938 -5.487 1.00 15.00 C ATOM 133 CE2 PHE A 7 3.072 2.585 -6.825 1.00 15.00 C ATOM 134 CZ PHE A 7 4.148 1.707 -6.652 1.00 15.00 C ATOM 0 H PHE A 7 -1.204 1.658 -3.037 1.00 15.00 H new ATOM 0 HA PHE A 7 1.053 -0.125 -3.829 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.276 2.612 -3.975 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.518 2.590 -2.739 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.338 0.454 -3.595 1.00 15.00 H new ATOM 0 HD2 PHE A 7 1.261 3.372 -5.963 1.00 15.00 H new ATOM 0 HE1 PHE A 7 5.076 0.261 -5.354 1.00 15.00 H new ATOM 0 HE2 PHE A 7 2.998 3.178 -7.724 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.904 1.623 -7.418 1.00 15.00 H new ATOM 144 N GLN A 8 0.600 0.991 -0.773 1.00 15.00 N ATOM 145 CA GLN A 8 0.998 0.724 0.635 1.00 15.00 C ATOM 146 C GLN A 8 0.922 -0.771 0.889 1.00 15.00 C ATOM 147 O GLN A 8 1.767 -1.351 1.525 1.00 15.00 O ATOM 148 CB GLN A 8 -0.027 1.468 1.483 1.00 15.00 C ATOM 149 CG GLN A 8 0.221 2.969 1.354 1.00 15.00 C ATOM 150 CD GLN A 8 -0.314 3.683 2.598 1.00 15.00 C ATOM 151 OE1 GLN A 8 0.231 3.542 3.673 1.00 15.00 O ATOM 152 NE2 GLN A 8 -1.367 4.448 2.496 1.00 15.00 N ATOM 0 H GLN A 8 -0.125 1.699 -0.889 1.00 15.00 H new ATOM 0 HA GLN A 8 2.013 1.049 0.864 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -1.037 1.223 1.155 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.052 1.161 2.526 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.287 3.164 1.240 1.00 15.00 H new ATOM 0 HG3 GLN A 8 -0.271 3.354 0.461 1.00 15.00 H new ATOM 0 HE21 GLN A 8 -1.825 4.567 1.593 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -1.731 4.927 3.320 1.00 15.00 H new ATOM 161 N ASN A 9 -0.073 -1.404 0.347 1.00 15.00 N ATOM 162 CA ASN A 9 -0.200 -2.870 0.520 1.00 15.00 C ATOM 163 C ASN A 9 0.994 -3.568 -0.134 1.00 15.00 C ATOM 164 O ASN A 9 1.199 -4.757 0.020 1.00 15.00 O ATOM 165 CB ASN A 9 -1.486 -3.233 -0.213 1.00 15.00 C ATOM 166 CG ASN A 9 -1.884 -4.670 0.127 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.241 -5.609 -0.296 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.927 -4.882 0.882 1.00 15.00 N ATOM 0 H ASN A 9 -0.807 -0.967 -0.211 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.223 -3.171 1.567 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.284 -2.547 0.071 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.345 -3.129 -1.289 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -3.201 -5.836 1.116 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.468 -4.094 1.238 1.00 15.00 H new ATOM 175 N ARG A 10 1.773 -2.830 -0.880 1.00 15.00 N ATOM 176 CA ARG A 10 2.948 -3.426 -1.570 1.00 15.00 C ATOM 177 C ARG A 10 4.183 -2.534 -1.402 1.00 15.00 C ATOM 178 O ARG A 10 5.201 -2.759 -2.028 1.00 15.00 O ATOM 179 CB ARG A 10 2.561 -3.505 -3.055 1.00 15.00 C ATOM 180 CG ARG A 10 1.177 -2.904 -3.274 1.00 15.00 C ATOM 181 CD ARG A 10 0.806 -2.994 -4.761 1.00 15.00 C ATOM 182 NE ARG A 10 -0.045 -4.206 -4.906 1.00 15.00 N ATOM 183 CZ ARG A 10 0.251 -5.313 -4.273 1.00 15.00 C ATOM 184 NH1 ARG A 10 1.270 -6.033 -4.656 1.00 15.00 N ATOM 185 NH2 ARG A 10 -0.477 -5.700 -3.261 1.00 15.00 N ATOM 0 H ARG A 10 1.642 -1.831 -1.040 1.00 15.00 H new ATOM 0 HA ARG A 10 3.196 -4.404 -1.157 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.296 -2.972 -3.658 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.570 -4.544 -3.385 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.440 -3.435 -2.672 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.165 -1.864 -2.948 1.00 15.00 H new ATOM 0 HD2 ARG A 10 0.270 -2.101 -5.083 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.699 -3.070 -5.381 1.00 15.00 H new ATOM 0 HE ARG A 10 -0.869 -4.174 -5.506 1.00 15.00 H new ATOM 0 HH11 ARG A 10 1.837 -5.733 -5.449 1.00 15.00 H new ATOM 0 HH12 ARG A 10 1.500 -6.895 -4.162 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.276 -5.140 -2.964 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -0.247 -6.562 -2.767 1.00 15.00 H new ATOM 199 N ARG A 11 4.109 -1.521 -0.577 1.00 15.00 N ATOM 200 CA ARG A 11 5.284 -0.631 -0.399 1.00 15.00 C ATOM 201 C ARG A 11 5.695 -0.618 1.063 1.00 15.00 C ATOM 202 O ARG A 11 6.858 -0.585 1.392 1.00 15.00 O ATOM 203 CB ARG A 11 4.812 0.744 -0.894 1.00 15.00 C ATOM 204 CG ARG A 11 4.056 1.526 0.173 1.00 15.00 C ATOM 205 CD ARG A 11 4.824 2.802 0.507 1.00 15.00 C ATOM 206 NE ARG A 11 6.119 2.339 1.052 1.00 15.00 N ATOM 207 CZ ARG A 11 6.634 2.919 2.102 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.681 4.222 2.168 1.00 15.00 N ATOM 209 NH2 ARG A 11 7.103 2.199 3.083 1.00 15.00 N ATOM 0 H ARG A 11 3.288 -1.276 -0.024 1.00 15.00 H new ATOM 0 HA ARG A 11 6.165 -0.955 -0.953 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.675 1.324 -1.220 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.170 0.611 -1.765 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.056 1.773 -0.182 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.935 0.917 1.069 1.00 15.00 H new ATOM 0 HD2 ARG A 11 4.967 3.420 -0.380 1.00 15.00 H new ATOM 0 HD3 ARG A 11 4.284 3.409 1.234 1.00 15.00 H new ATOM 0 HE ARG A 11 6.611 1.565 0.606 1.00 15.00 H new ATOM 0 HH11 ARG A 11 6.316 4.785 1.400 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.083 4.677 2.988 1.00 15.00 H new ATOM 0 HH21 ARG A 11 7.068 1.181 3.031 1.00 15.00 H new ATOM 0 HH22 ARG A 11 7.505 2.654 3.903 1.00 15.00 H new ATOM 223 N MET A 12 4.740 -0.683 1.934 1.00 15.00 N ATOM 224 CA MET A 12 5.061 -0.720 3.389 1.00 15.00 C ATOM 225 C MET A 12 4.910 -2.156 3.859 1.00 15.00 C ATOM 226 O MET A 12 5.666 -2.635 4.682 1.00 15.00 O ATOM 227 CB MET A 12 4.078 0.211 4.099 1.00 15.00 C ATOM 228 CG MET A 12 2.738 0.184 3.401 1.00 15.00 C ATOM 229 SD MET A 12 1.419 0.501 4.602 1.00 15.00 S ATOM 230 CE MET A 12 2.039 2.090 5.208 1.00 15.00 C ATOM 0 H MET A 12 3.746 -0.713 1.707 1.00 15.00 H new ATOM 0 HA MET A 12 6.077 -0.389 3.604 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.961 -0.096 5.138 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.471 1.228 4.109 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.713 0.935 2.612 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.584 -0.784 2.925 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.232 2.631 5.702 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.848 1.918 5.918 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.411 2.679 4.370 1.00 15.00 H new ATOM 240 N LYS A 13 3.976 -2.872 3.286 1.00 15.00 N ATOM 241 CA LYS A 13 3.824 -4.303 3.641 1.00 15.00 C ATOM 242 C LYS A 13 5.001 -5.043 3.007 1.00 15.00 C ATOM 243 O LYS A 13 5.310 -6.171 3.332 1.00 15.00 O ATOM 244 CB LYS A 13 2.514 -4.756 3.004 1.00 15.00 C ATOM 245 CG LYS A 13 1.390 -3.728 3.203 1.00 15.00 C ATOM 246 CD LYS A 13 1.447 -3.061 4.585 1.00 15.00 C ATOM 247 CE LYS A 13 0.741 -3.947 5.613 1.00 15.00 C ATOM 248 NZ LYS A 13 1.674 -4.014 6.771 1.00 15.00 N ATOM 0 H LYS A 13 3.317 -2.523 2.590 1.00 15.00 H new ATOM 0 HA LYS A 13 3.810 -4.488 4.715 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.668 -4.922 1.938 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.212 -5.711 3.435 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.460 -2.963 2.430 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.425 -4.220 3.079 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.484 -2.900 4.880 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.971 -2.081 4.547 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.220 -3.524 5.905 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.543 -4.939 5.208 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.142 -4.250 7.633 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.392 -4.745 6.596 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.141 -3.093 6.894 1.00 15.00 H new ATOM 262 N PHE A 14 5.660 -4.370 2.100 1.00 15.00 N ATOM 263 CA PHE A 14 6.836 -4.940 1.406 1.00 15.00 C ATOM 264 C PHE A 14 8.027 -4.927 2.358 1.00 15.00 C ATOM 265 O PHE A 14 9.013 -5.606 2.152 1.00 15.00 O ATOM 266 CB PHE A 14 7.061 -3.986 0.229 1.00 15.00 C ATOM 267 CG PHE A 14 7.178 -4.777 -1.052 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.092 -5.530 -1.512 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.374 -4.757 -1.780 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.201 -6.264 -2.700 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.483 -5.490 -2.968 1.00 15.00 C ATOM 272 CZ PHE A 14 7.396 -6.244 -3.427 1.00 15.00 C ATOM 0 H PHE A 14 5.419 -3.423 1.809 1.00 15.00 H new ATOM 0 HA PHE A 14 6.701 -5.970 1.077 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.234 -3.280 0.157 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.966 -3.401 0.390 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.169 -5.545 -0.951 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.212 -4.176 -1.425 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.363 -6.845 -3.055 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.405 -5.474 -3.530 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.480 -6.810 -4.343 1.00 15.00 H new ATOM 282 N LYS A 15 7.929 -4.158 3.411 1.00 15.00 N ATOM 283 CA LYS A 15 9.039 -4.098 4.396 1.00 15.00 C ATOM 284 C LYS A 15 8.467 -4.044 5.811 1.00 15.00 C ATOM 285 O LYS A 15 9.169 -3.796 6.771 1.00 15.00 O ATOM 286 CB LYS A 15 9.807 -2.812 4.081 1.00 15.00 C ATOM 287 CG LYS A 15 8.839 -1.638 3.909 1.00 15.00 C ATOM 288 CD LYS A 15 9.169 -0.890 2.616 1.00 15.00 C ATOM 289 CE LYS A 15 10.619 -0.390 2.656 1.00 15.00 C ATOM 290 NZ LYS A 15 10.512 1.091 2.775 1.00 15.00 N ATOM 0 H LYS A 15 7.125 -3.569 3.628 1.00 15.00 H new ATOM 0 HA LYS A 15 9.688 -4.972 4.336 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.511 -2.596 4.885 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.393 -2.945 3.171 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.812 -2.001 3.880 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.914 -0.963 4.762 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.026 -1.548 1.759 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.488 -0.048 2.489 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.160 -0.816 3.501 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.160 -0.676 1.754 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.465 1.506 2.808 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.998 1.469 1.954 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.998 1.333 3.646 1.00 15.00 H new ATOM 304 N LYS A 16 7.188 -4.263 5.937 1.00 15.00 N ATOM 305 CA LYS A 16 6.542 -4.217 7.263 1.00 15.00 C ATOM 306 C LYS A 16 7.185 -5.227 8.219 1.00 15.00 C ATOM 307 O LYS A 16 8.049 -5.965 7.775 1.00 15.00 O ATOM 308 CB LYS A 16 5.072 -4.539 6.976 1.00 15.00 C ATOM 309 CG LYS A 16 4.943 -5.920 6.327 1.00 15.00 C ATOM 310 CD LYS A 16 5.238 -6.998 7.362 1.00 15.00 C ATOM 311 CE LYS A 16 4.165 -8.089 7.300 1.00 15.00 C ATOM 312 NZ LYS A 16 4.800 -9.213 6.558 1.00 15.00 N ATOM 313 OXT LYS A 16 6.803 -5.243 9.377 1.00 15.00 O ATOM 0 H LYS A 16 6.560 -4.474 5.161 1.00 15.00 H new ATOM 0 HA LYS A 16 6.651 -3.252 7.758 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.500 -4.511 7.903 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.649 -3.780 6.318 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.938 -6.052 5.925 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.635 -6.006 5.489 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.221 -7.432 7.178 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.265 -6.559 8.359 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.859 -8.399 8.299 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.270 -7.734 6.788 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.125 -10.000 6.475 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.075 -8.891 5.608 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 5.645 -9.535 7.072 1.00 15.00 H new