USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 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= -4.04 K(o=-5.7,f=-12!) USER MOD Set 1.2: A 12 MET CE :methyl 154:sc= -1.62 (180deg=-0.59) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.0147 X(o=-0.015,f=-0.46) USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= -1.46 (180deg=-1.84) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0274) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 63 N LYS A 4 -2.864 4.823 -2.467 1.00 15.00 N ATOM 64 CA LYS A 4 -1.657 4.302 -1.786 1.00 15.00 C ATOM 65 C LYS A 4 -1.993 2.996 -1.104 1.00 15.00 C ATOM 66 O LYS A 4 -1.201 2.087 -1.068 1.00 15.00 O ATOM 67 CB LYS A 4 -1.287 5.362 -0.738 1.00 15.00 C ATOM 68 CG LYS A 4 -1.166 6.729 -1.394 1.00 15.00 C ATOM 69 CD LYS A 4 -0.444 6.579 -2.724 1.00 15.00 C ATOM 70 CE LYS A 4 0.981 6.064 -2.492 1.00 15.00 C ATOM 71 NZ LYS A 4 1.866 7.065 -3.149 1.00 15.00 N ATOM 0 HA LYS A 4 -0.837 4.119 -2.480 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.046 5.392 0.044 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.345 5.096 -0.258 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -2.155 7.161 -1.549 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.619 7.411 -0.744 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -0.989 5.888 -3.367 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -0.413 7.538 -3.241 1.00 15.00 H new ATOM 0 HE2 LYS A 4 1.202 5.981 -1.428 1.00 15.00 H new ATOM 0 HE3 LYS A 4 1.117 5.073 -2.925 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 2.859 6.780 -3.032 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 1.638 7.118 -4.162 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 1.720 7.997 -2.712 1.00 15.00 H new ATOM 85 N ILE A 5 -3.171 2.886 -0.575 1.00 15.00 N ATOM 86 CA ILE A 5 -3.566 1.627 0.094 1.00 15.00 C ATOM 87 C ILE A 5 -3.290 0.484 -0.864 1.00 15.00 C ATOM 88 O ILE A 5 -2.959 -0.617 -0.476 1.00 15.00 O ATOM 89 CB ILE A 5 -5.057 1.796 0.342 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.281 2.749 1.520 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.690 0.438 0.668 1.00 15.00 C ATOM 92 CD1 ILE A 5 -4.097 3.712 1.707 1.00 15.00 C ATOM 0 H ILE A 5 -3.881 3.618 -0.577 1.00 15.00 H new ATOM 0 HA ILE A 5 -3.031 1.417 1.020 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.519 2.207 -0.556 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -6.193 3.322 1.356 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.427 2.171 2.433 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.758 0.567 0.844 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.540 -0.244 -0.169 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -5.222 0.024 1.561 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -4.294 4.371 2.552 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.189 3.140 1.897 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.967 4.309 0.804 1.00 15.00 H new ATOM 104 N PHE A 6 -3.397 0.773 -2.127 1.00 15.00 N ATOM 105 CA PHE A 6 -3.107 -0.268 -3.151 1.00 15.00 C ATOM 106 C PHE A 6 -1.590 -0.409 -3.281 1.00 15.00 C ATOM 107 O PHE A 6 -1.066 -1.494 -3.412 1.00 15.00 O ATOM 108 CB PHE A 6 -3.727 0.242 -4.456 1.00 15.00 C ATOM 109 CG PHE A 6 -5.222 0.410 -4.285 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.968 -0.554 -3.593 1.00 15.00 C ATOM 111 CD2 PHE A 6 -5.862 1.531 -4.825 1.00 15.00 C ATOM 112 CE1 PHE A 6 -7.350 -0.394 -3.440 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.244 1.692 -4.672 1.00 15.00 C ATOM 114 CZ PHE A 6 -7.989 0.729 -3.980 1.00 15.00 C ATOM 0 H PHE A 6 -3.672 1.683 -2.496 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.515 -1.245 -2.892 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -3.275 1.194 -4.736 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.521 -0.459 -5.265 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -5.476 -1.421 -3.178 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -5.289 2.273 -5.361 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.924 -1.137 -2.905 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -7.736 2.559 -5.088 1.00 15.00 H new ATOM 0 HZ PHE A 6 -9.056 0.852 -3.863 1.00 15.00 H new ATOM 124 N PHE A 7 -0.885 0.692 -3.214 1.00 15.00 N ATOM 125 CA PHE A 7 0.606 0.650 -3.298 1.00 15.00 C ATOM 126 C PHE A 7 1.170 0.382 -1.908 1.00 15.00 C ATOM 127 O PHE A 7 2.062 -0.421 -1.728 1.00 15.00 O ATOM 128 CB PHE A 7 1.009 2.044 -3.777 1.00 15.00 C ATOM 129 CG PHE A 7 2.064 1.930 -4.852 1.00 15.00 C ATOM 130 CD1 PHE A 7 1.760 1.304 -6.067 1.00 15.00 C ATOM 131 CD2 PHE A 7 3.344 2.450 -4.633 1.00 15.00 C ATOM 132 CE1 PHE A 7 2.738 1.199 -7.063 1.00 15.00 C ATOM 133 CE2 PHE A 7 4.323 2.344 -5.629 1.00 15.00 C ATOM 134 CZ PHE A 7 4.019 1.719 -6.844 1.00 15.00 C ATOM 0 H PHE A 7 -1.282 1.625 -3.104 1.00 15.00 H new ATOM 0 HA PHE A 7 0.977 -0.128 -3.965 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.137 2.572 -4.164 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.391 2.630 -2.941 1.00 15.00 H new ATOM 0 HD1 PHE A 7 0.772 0.902 -6.236 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.577 2.933 -3.696 1.00 15.00 H new ATOM 0 HE1 PHE A 7 2.504 0.717 -8.001 1.00 15.00 H new ATOM 0 HE2 PHE A 7 5.312 2.744 -5.460 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.773 1.638 -7.613 1.00 15.00 H new ATOM 144 N GLN A 8 0.630 1.038 -0.919 1.00 15.00 N ATOM 145 CA GLN A 8 1.091 0.814 0.473 1.00 15.00 C ATOM 146 C GLN A 8 1.009 -0.674 0.775 1.00 15.00 C ATOM 147 O GLN A 8 1.887 -1.249 1.374 1.00 15.00 O ATOM 148 CB GLN A 8 0.119 1.608 1.338 1.00 15.00 C ATOM 149 CG GLN A 8 0.394 3.099 1.137 1.00 15.00 C ATOM 150 CD GLN A 8 -0.030 3.872 2.387 1.00 15.00 C ATOM 151 OE1 GLN A 8 0.686 3.905 3.367 1.00 15.00 O ATOM 152 NE2 GLN A 8 -1.173 4.500 2.397 1.00 15.00 N ATOM 0 H GLN A 8 -0.117 1.725 -1.020 1.00 15.00 H new ATOM 0 HA GLN A 8 2.120 1.129 0.650 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.910 1.373 1.065 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.240 1.339 2.387 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.454 3.260 0.939 1.00 15.00 H new ATOM 0 HG3 GLN A 8 -0.152 3.466 0.268 1.00 15.00 H new ATOM 0 HE21 GLN A 8 -1.776 4.474 1.575 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -1.463 5.017 3.227 1.00 15.00 H new ATOM 161 N ASN A 9 -0.023 -1.310 0.306 1.00 15.00 N ATOM 162 CA ASN A 9 -0.153 -2.776 0.518 1.00 15.00 C ATOM 163 C ASN A 9 1.032 -3.489 -0.137 1.00 15.00 C ATOM 164 O ASN A 9 1.251 -4.668 0.059 1.00 15.00 O ATOM 165 CB ASN A 9 -1.450 -3.161 -0.185 1.00 15.00 C ATOM 166 CG ASN A 9 -1.786 -4.621 0.121 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.863 -5.441 -0.773 1.00 15.00 O ATOM 168 ND2 ASN A 9 -1.991 -4.985 1.358 1.00 15.00 N ATOM 0 H ASN A 9 -0.785 -0.878 -0.217 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.164 -3.050 1.573 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.261 -2.513 0.147 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.348 -3.019 -1.261 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.215 -5.956 1.573 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -1.927 -4.298 2.109 1.00 15.00 H new ATOM 175 N ARG A 10 1.788 -2.772 -0.925 1.00 15.00 N ATOM 176 CA ARG A 10 2.956 -3.381 -1.616 1.00 15.00 C ATOM 177 C ARG A 10 4.200 -2.503 -1.443 1.00 15.00 C ATOM 178 O ARG A 10 5.206 -2.716 -2.092 1.00 15.00 O ATOM 179 CB ARG A 10 2.580 -3.456 -3.105 1.00 15.00 C ATOM 180 CG ARG A 10 1.179 -2.902 -3.333 1.00 15.00 C ATOM 181 CD ARG A 10 0.804 -3.050 -4.814 1.00 15.00 C ATOM 182 NE ARG A 10 0.847 -4.506 -5.108 1.00 15.00 N ATOM 183 CZ ARG A 10 0.331 -5.373 -4.276 1.00 15.00 C ATOM 184 NH1 ARG A 10 -0.936 -5.311 -3.971 1.00 15.00 N ATOM 185 NH2 ARG A 10 1.084 -6.300 -3.750 1.00 15.00 N ATOM 0 H ARG A 10 1.643 -1.781 -1.120 1.00 15.00 H new ATOM 0 HA ARG A 10 3.185 -4.364 -1.204 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.301 -2.892 -3.697 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.628 -4.490 -3.446 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.460 -3.434 -2.710 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.139 -1.853 -3.040 1.00 15.00 H new ATOM 0 HD2 ARG A 10 -0.189 -2.643 -5.007 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.502 -2.504 -5.449 1.00 15.00 H new ATOM 0 HE ARG A 10 1.284 -4.833 -5.969 1.00 15.00 H new ATOM 0 HH11 ARG A 10 -1.525 -4.586 -4.382 1.00 15.00 H new ATOM 0 HH12 ARG A 10 -1.338 -5.987 -3.322 1.00 15.00 H new ATOM 0 HH21 ARG A 10 2.075 -6.348 -3.988 1.00 15.00 H new ATOM 0 HH22 ARG A 10 0.682 -6.976 -3.101 1.00 15.00 H new ATOM 199 N ARG A 11 4.146 -1.514 -0.588 1.00 15.00 N ATOM 200 CA ARG A 11 5.328 -0.640 -0.402 1.00 15.00 C ATOM 201 C ARG A 11 5.719 -0.634 1.067 1.00 15.00 C ATOM 202 O ARG A 11 6.879 -0.642 1.411 1.00 15.00 O ATOM 203 CB ARG A 11 4.866 0.737 -0.908 1.00 15.00 C ATOM 204 CG ARG A 11 4.290 1.604 0.204 1.00 15.00 C ATOM 205 CD ARG A 11 5.284 2.705 0.568 1.00 15.00 C ATOM 206 NE ARG A 11 6.545 2.005 0.913 1.00 15.00 N ATOM 207 CZ ARG A 11 7.170 2.278 2.026 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.494 2.539 3.113 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.475 2.293 2.054 1.00 15.00 N ATOM 0 H ARG A 11 3.335 -1.280 -0.016 1.00 15.00 H new ATOM 0 HA ARG A 11 6.216 -0.967 -0.943 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.709 1.253 -1.367 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.114 0.601 -1.685 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.346 2.045 -0.118 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.074 0.992 1.080 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.432 3.391 -0.266 1.00 15.00 H new ATOM 0 HD3 ARG A 11 4.922 3.298 1.408 1.00 15.00 H new ATOM 0 HE ARG A 11 6.927 1.305 0.276 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.474 2.530 3.094 1.00 15.00 H new ATOM 0 HH12 ARG A 11 6.986 2.752 3.981 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.006 2.092 1.207 1.00 15.00 H new ATOM 0 HH22 ARG A 11 8.964 2.506 2.923 1.00 15.00 H new ATOM 223 N MET A 12 4.750 -0.659 1.926 1.00 15.00 N ATOM 224 CA MET A 12 5.052 -0.697 3.386 1.00 15.00 C ATOM 225 C MET A 12 4.881 -2.130 3.860 1.00 15.00 C ATOM 226 O MET A 12 5.612 -2.611 4.702 1.00 15.00 O ATOM 227 CB MET A 12 4.069 0.242 4.089 1.00 15.00 C ATOM 228 CG MET A 12 2.743 0.255 3.361 1.00 15.00 C ATOM 229 SD MET A 12 1.412 0.613 4.534 1.00 15.00 S ATOM 230 CE MET A 12 2.022 2.227 5.081 1.00 15.00 C ATOM 0 H MET A 12 3.758 -0.655 1.687 1.00 15.00 H new ATOM 0 HA MET A 12 6.069 -0.374 3.607 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.922 -0.080 5.120 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.481 1.250 4.125 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.757 1.006 2.571 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.570 -0.709 2.882 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.186 2.832 5.431 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.736 2.090 5.893 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.512 2.732 4.249 1.00 15.00 H new ATOM 240 N LYS A 13 3.953 -2.838 3.269 1.00 15.00 N ATOM 241 CA LYS A 13 3.777 -4.265 3.626 1.00 15.00 C ATOM 242 C LYS A 13 4.949 -5.027 3.011 1.00 15.00 C ATOM 243 O LYS A 13 5.226 -6.164 3.335 1.00 15.00 O ATOM 244 CB LYS A 13 2.467 -4.695 2.977 1.00 15.00 C ATOM 245 CG LYS A 13 1.367 -3.640 3.159 1.00 15.00 C ATOM 246 CD LYS A 13 1.412 -2.978 4.544 1.00 15.00 C ATOM 247 CE LYS A 13 0.666 -3.852 5.555 1.00 15.00 C ATOM 248 NZ LYS A 13 1.712 -4.724 6.157 1.00 15.00 N ATOM 0 H LYS A 13 3.314 -2.485 2.557 1.00 15.00 H new ATOM 0 HA LYS A 13 3.750 -4.448 4.700 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.629 -4.871 1.914 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.140 -5.640 3.411 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.471 -2.874 2.390 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.393 -4.107 3.014 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.446 -2.841 4.860 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.959 -1.988 4.500 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.174 -3.244 6.314 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.109 -4.444 5.069 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.329 -5.191 7.004 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.003 -5.445 5.466 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.535 -4.146 6.422 1.00 15.00 H new ATOM 262 N PHE A 14 5.644 -4.364 2.125 1.00 15.00 N ATOM 263 CA PHE A 14 6.821 -4.958 1.455 1.00 15.00 C ATOM 264 C PHE A 14 7.995 -4.960 2.430 1.00 15.00 C ATOM 265 O PHE A 14 8.977 -5.652 2.244 1.00 15.00 O ATOM 266 CB PHE A 14 7.085 -4.013 0.278 1.00 15.00 C ATOM 267 CG PHE A 14 7.221 -4.813 -0.995 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.077 -5.271 -1.660 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.492 -5.100 -1.509 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.205 -6.014 -2.839 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.618 -5.842 -2.689 1.00 15.00 C ATOM 272 CZ PHE A 14 7.474 -6.300 -3.354 1.00 15.00 C ATOM 0 H PHE A 14 5.433 -3.409 1.835 1.00 15.00 H new ATOM 0 HA PHE A 14 6.674 -5.987 1.127 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.269 -3.297 0.184 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.994 -3.438 0.457 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.097 -5.051 -1.263 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.374 -4.749 -0.995 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.323 -6.367 -3.352 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.598 -6.061 -3.087 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.571 -6.874 -4.264 1.00 15.00 H new ATOM 282 N LYS A 15 7.885 -4.190 3.480 1.00 15.00 N ATOM 283 CA LYS A 15 8.975 -4.139 4.492 1.00 15.00 C ATOM 284 C LYS A 15 8.374 -4.087 5.895 1.00 15.00 C ATOM 285 O LYS A 15 9.065 -3.891 6.875 1.00 15.00 O ATOM 286 CB LYS A 15 9.758 -2.857 4.198 1.00 15.00 C ATOM 287 CG LYS A 15 8.801 -1.677 4.001 1.00 15.00 C ATOM 288 CD LYS A 15 9.166 -0.935 2.716 1.00 15.00 C ATOM 289 CE LYS A 15 10.615 -0.441 2.793 1.00 15.00 C ATOM 290 NZ LYS A 15 10.968 -0.068 1.395 1.00 15.00 N ATOM 0 H LYS A 15 7.083 -3.592 3.679 1.00 15.00 H new ATOM 0 HA LYS A 15 9.619 -5.017 4.443 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.442 -2.645 5.020 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.367 -2.992 3.304 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.772 -2.034 3.948 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.860 -1.001 4.854 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.043 -1.595 1.857 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.492 -0.091 2.569 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.706 0.413 3.465 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.278 -1.218 3.174 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.853 0.479 1.394 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 11.094 -0.930 0.827 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.205 0.508 0.986 1.00 15.00 H new ATOM 304 N LYS A 16 7.084 -4.248 5.987 1.00 15.00 N ATOM 305 CA LYS A 16 6.406 -4.201 7.298 1.00 15.00 C ATOM 306 C LYS A 16 7.026 -5.207 8.274 1.00 15.00 C ATOM 307 O LYS A 16 6.671 -5.167 9.440 1.00 15.00 O ATOM 308 CB LYS A 16 4.946 -4.527 6.973 1.00 15.00 C ATOM 309 CG LYS A 16 4.842 -5.909 6.319 1.00 15.00 C ATOM 310 CD LYS A 16 5.145 -6.982 7.355 1.00 15.00 C ATOM 311 CE LYS A 16 4.142 -8.132 7.223 1.00 15.00 C ATOM 312 NZ LYS A 16 3.808 -8.512 8.624 1.00 15.00 N ATOM 313 OXT LYS A 16 7.844 -6.000 7.836 1.00 15.00 O ATOM 0 H LYS A 16 6.466 -4.413 5.192 1.00 15.00 H new ATOM 0 HA LYS A 16 6.502 -3.235 7.794 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.349 -4.503 7.885 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.537 -3.769 6.305 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.843 -6.055 5.909 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.542 -5.983 5.487 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.160 -7.356 7.218 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.094 -6.557 8.357 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.253 -7.820 6.676 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.573 -8.972 6.678 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.124 -9.296 8.618 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 4.673 -8.811 9.118 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 3.393 -7.695 9.116 1.00 15.00 H new