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= -2.29! C(o=-2.5!,f=-4.7!) USER MOD Set 1.2: A 12 MET CE :methyl 153:sc= -0.165 (180deg=-0.924) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0.299 K(o=0.3,f=-2.1!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -153:sc=-0.00649 (180deg=-0.265) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 63 N LYS A 4 -2.941 4.889 -2.579 1.00 15.00 N ATOM 64 CA LYS A 4 -1.652 4.380 -2.061 1.00 15.00 C ATOM 65 C LYS A 4 -1.889 3.079 -1.321 1.00 15.00 C ATOM 66 O LYS A 4 -1.092 2.174 -1.373 1.00 15.00 O ATOM 67 CB LYS A 4 -1.155 5.456 -1.099 1.00 15.00 C ATOM 68 CG LYS A 4 -0.333 6.470 -1.874 1.00 15.00 C ATOM 69 CD LYS A 4 -1.253 7.233 -2.807 1.00 15.00 C ATOM 70 CE LYS A 4 -0.567 8.524 -3.262 1.00 15.00 C ATOM 71 NZ LYS A 4 0.007 8.205 -4.600 1.00 15.00 N ATOM 0 HA LYS A 4 -0.929 4.184 -2.853 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.999 5.947 -0.614 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.552 5.006 -0.310 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.164 7.157 -1.188 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.449 5.967 -2.443 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.503 6.618 -3.671 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.190 7.466 -2.300 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.278 9.348 -3.324 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.211 8.826 -2.561 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.494 9.043 -4.977 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.685 7.422 -4.509 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.757 7.928 -5.248 1.00 15.00 H new ATOM 85 N ILE A 5 -2.996 2.969 -0.655 1.00 15.00 N ATOM 86 CA ILE A 5 -3.311 1.717 0.071 1.00 15.00 C ATOM 87 C ILE A 5 -3.152 0.565 -0.904 1.00 15.00 C ATOM 88 O ILE A 5 -2.767 -0.530 -0.552 1.00 15.00 O ATOM 89 CB ILE A 5 -4.763 1.887 0.491 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.841 2.842 1.686 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.352 0.530 0.895 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.675 3.845 1.690 1.00 15.00 C ATOM 0 H ILE A 5 -3.703 3.700 -0.582 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.671 1.518 0.931 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.330 2.294 -0.346 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.787 3.383 1.658 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.830 2.268 2.612 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.392 0.659 1.195 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.301 -0.155 0.049 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.783 0.120 1.729 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.766 4.505 2.553 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.730 3.304 1.745 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.702 4.438 0.776 1.00 15.00 H new ATOM 104 N PHE A 6 -3.419 0.843 -2.147 1.00 15.00 N ATOM 105 CA PHE A 6 -3.253 -0.206 -3.192 1.00 15.00 C ATOM 106 C PHE A 6 -1.758 -0.447 -3.382 1.00 15.00 C ATOM 107 O PHE A 6 -1.304 -1.563 -3.548 1.00 15.00 O ATOM 108 CB PHE A 6 -3.881 0.379 -4.458 1.00 15.00 C ATOM 109 CG PHE A 6 -4.561 -0.722 -5.237 1.00 15.00 C ATOM 110 CD1 PHE A 6 -3.828 -1.838 -5.658 1.00 15.00 C ATOM 111 CD2 PHE A 6 -5.925 -0.627 -5.536 1.00 15.00 C ATOM 112 CE1 PHE A 6 -4.459 -2.858 -6.379 1.00 15.00 C ATOM 113 CE2 PHE A 6 -6.556 -1.647 -6.258 1.00 15.00 C ATOM 114 CZ PHE A 6 -5.824 -2.763 -6.679 1.00 15.00 C ATOM 0 H PHE A 6 -3.744 1.748 -2.486 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.721 -1.156 -2.935 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.603 1.152 -4.195 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.115 0.853 -5.071 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -2.776 -1.912 -5.426 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.491 0.233 -5.210 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -3.893 -3.719 -6.704 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -7.608 -1.573 -6.490 1.00 15.00 H new ATOM 0 HZ PHE A 6 -6.311 -3.550 -7.235 1.00 15.00 H new ATOM 124 N PHE A 7 -0.991 0.607 -3.323 1.00 15.00 N ATOM 125 CA PHE A 7 0.486 0.485 -3.458 1.00 15.00 C ATOM 126 C PHE A 7 1.084 0.221 -2.083 1.00 15.00 C ATOM 127 O PHE A 7 1.802 -0.730 -1.892 1.00 15.00 O ATOM 128 CB PHE A 7 0.945 1.841 -4.000 1.00 15.00 C ATOM 129 CG PHE A 7 1.521 1.678 -5.389 1.00 15.00 C ATOM 130 CD1 PHE A 7 0.873 0.863 -6.328 1.00 15.00 C ATOM 131 CD2 PHE A 7 2.701 2.345 -5.740 1.00 15.00 C ATOM 132 CE1 PHE A 7 1.405 0.716 -7.614 1.00 15.00 C ATOM 133 CE2 PHE A 7 3.234 2.196 -7.027 1.00 15.00 C ATOM 134 CZ PHE A 7 2.585 1.383 -7.964 1.00 15.00 C ATOM 0 H PHE A 7 -1.331 1.559 -3.185 1.00 15.00 H new ATOM 0 HA PHE A 7 0.793 -0.329 -4.114 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.104 2.534 -4.026 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.694 2.272 -3.336 1.00 15.00 H new ATOM 0 HD1 PHE A 7 -0.037 0.348 -6.059 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.200 2.975 -5.018 1.00 15.00 H new ATOM 0 HE1 PHE A 7 0.905 0.088 -8.337 1.00 15.00 H new ATOM 0 HE2 PHE A 7 4.146 2.708 -7.296 1.00 15.00 H new ATOM 0 HZ PHE A 7 2.995 1.270 -8.957 1.00 15.00 H new ATOM 144 N GLN A 8 0.774 1.049 -1.117 1.00 15.00 N ATOM 145 CA GLN A 8 1.296 0.829 0.262 1.00 15.00 C ATOM 146 C GLN A 8 1.167 -0.652 0.607 1.00 15.00 C ATOM 147 O GLN A 8 2.026 -1.236 1.227 1.00 15.00 O ATOM 148 CB GLN A 8 0.394 1.678 1.157 1.00 15.00 C ATOM 149 CG GLN A 8 0.613 3.158 0.837 1.00 15.00 C ATOM 150 CD GLN A 8 0.011 4.019 1.950 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.813 3.557 2.714 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.389 5.261 2.073 1.00 15.00 N ATOM 0 H GLN A 8 0.179 1.870 -1.227 1.00 15.00 H new ATOM 0 HA GLN A 8 2.345 1.103 0.378 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.651 1.411 0.998 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.617 1.484 2.206 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.679 3.365 0.739 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.151 3.406 -0.119 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.081 5.649 1.432 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -0.007 5.844 2.810 1.00 15.00 H new ATOM 161 N ASN A 9 0.118 -1.275 0.139 1.00 15.00 N ATOM 162 CA ASN A 9 -0.059 -2.737 0.377 1.00 15.00 C ATOM 163 C ASN A 9 1.136 -3.489 -0.214 1.00 15.00 C ATOM 164 O ASN A 9 1.320 -4.669 0.006 1.00 15.00 O ATOM 165 CB ASN A 9 -1.338 -3.108 -0.372 1.00 15.00 C ATOM 166 CG ASN A 9 -1.697 -4.565 -0.077 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.844 -5.362 -0.983 1.00 15.00 O ATOM 168 ND2 ASN A 9 -1.847 -4.950 1.161 1.00 15.00 N ATOM 0 H ASN A 9 -0.626 -0.832 -0.400 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.123 -2.988 1.436 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.154 -2.452 -0.067 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.199 -2.966 -1.444 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.087 -5.919 1.368 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -1.724 -4.282 1.921 1.00 15.00 H new ATOM 175 N ARG A 10 1.942 -2.796 -0.975 1.00 15.00 N ATOM 176 CA ARG A 10 3.128 -3.427 -1.610 1.00 15.00 C ATOM 177 C ARG A 10 4.391 -2.605 -1.303 1.00 15.00 C ATOM 178 O ARG A 10 5.471 -2.925 -1.759 1.00 15.00 O ATOM 179 CB ARG A 10 2.852 -3.416 -3.123 1.00 15.00 C ATOM 180 CG ARG A 10 1.374 -3.139 -3.398 1.00 15.00 C ATOM 181 CD ARG A 10 1.007 -3.634 -4.803 1.00 15.00 C ATOM 182 NE ARG A 10 0.515 -5.029 -4.635 1.00 15.00 N ATOM 183 CZ ARG A 10 1.075 -5.840 -3.774 1.00 15.00 C ATOM 184 NH1 ARG A 10 2.165 -6.482 -4.094 1.00 15.00 N ATOM 185 NH2 ARG A 10 0.542 -6.007 -2.594 1.00 15.00 N ATOM 0 H ARG A 10 1.823 -1.805 -1.184 1.00 15.00 H new ATOM 0 HA ARG A 10 3.292 -4.438 -1.237 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.466 -2.655 -3.605 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.135 -4.375 -3.557 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.756 -3.639 -2.653 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.173 -2.071 -3.314 1.00 15.00 H new ATOM 0 HD2 ARG A 10 0.240 -3.002 -5.251 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.872 -3.603 -5.465 1.00 15.00 H new ATOM 0 HE ARG A 10 -0.269 -5.357 -5.199 1.00 15.00 H new ATOM 0 HH11 ARG A 10 2.581 -6.352 -5.016 1.00 15.00 H new ATOM 0 HH12 ARG A 10 2.601 -7.114 -3.422 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -0.310 -5.506 -2.344 1.00 15.00 H new ATOM 0 HH22 ARG A 10 0.978 -6.639 -1.922 1.00 15.00 H new ATOM 199 N ARG A 11 4.259 -1.542 -0.548 1.00 15.00 N ATOM 200 CA ARG A 11 5.437 -0.690 -0.219 1.00 15.00 C ATOM 201 C ARG A 11 5.685 -0.757 1.271 1.00 15.00 C ATOM 202 O ARG A 11 6.792 -0.968 1.729 1.00 15.00 O ATOM 203 CB ARG A 11 5.030 0.737 -0.601 1.00 15.00 C ATOM 204 CG ARG A 11 4.044 0.711 -1.753 1.00 15.00 C ATOM 205 CD ARG A 11 4.536 1.624 -2.870 1.00 15.00 C ATOM 206 NE ARG A 11 4.632 2.965 -2.248 1.00 15.00 N ATOM 207 CZ ARG A 11 4.134 4.008 -2.854 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.823 4.615 -3.781 1.00 15.00 N ATOM 209 NH2 ARG A 11 2.946 4.444 -2.533 1.00 15.00 N ATOM 0 H ARG A 11 3.377 -1.228 -0.144 1.00 15.00 H new ATOM 0 HA ARG A 11 6.339 -1.009 -0.741 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.583 1.238 0.258 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.913 1.312 -0.881 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.932 -0.307 -2.125 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.061 1.036 -1.411 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.502 1.295 -3.253 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.844 1.627 -3.712 1.00 15.00 H new ATOM 0 HE ARG A 11 5.089 3.074 -1.343 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.751 4.274 -4.032 1.00 15.00 H new ATOM 0 HH12 ARG A 11 4.434 5.430 -4.255 1.00 15.00 H new ATOM 0 HH21 ARG A 11 2.407 3.969 -1.809 1.00 15.00 H new ATOM 0 HH22 ARG A 11 2.557 5.259 -3.007 1.00 15.00 H new ATOM 223 N MET A 12 4.645 -0.591 2.028 1.00 15.00 N ATOM 224 CA MET A 12 4.806 -0.660 3.510 1.00 15.00 C ATOM 225 C MET A 12 4.647 -2.102 3.962 1.00 15.00 C ATOM 226 O MET A 12 5.288 -2.549 4.892 1.00 15.00 O ATOM 227 CB MET A 12 3.744 0.235 4.140 1.00 15.00 C ATOM 228 CG MET A 12 2.424 0.065 3.429 1.00 15.00 C ATOM 229 SD MET A 12 1.077 0.570 4.531 1.00 15.00 S ATOM 230 CE MET A 12 1.524 2.320 4.649 1.00 15.00 C ATOM 0 H MET A 12 3.697 -0.412 1.695 1.00 15.00 H new ATOM 0 HA MET A 12 5.794 -0.317 3.817 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.630 -0.012 5.195 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.060 1.277 4.089 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.409 0.665 2.519 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.292 -0.974 3.128 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.631 2.910 4.856 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.245 2.458 5.455 1.00 15.00 H new ATOM 0 HE3 MET A 12 1.965 2.647 3.707 1.00 15.00 H new ATOM 240 N LYS A 13 3.836 -2.851 3.278 1.00 15.00 N ATOM 241 CA LYS A 13 3.688 -4.280 3.631 1.00 15.00 C ATOM 242 C LYS A 13 4.858 -5.035 3.010 1.00 15.00 C ATOM 243 O LYS A 13 5.066 -6.209 3.245 1.00 15.00 O ATOM 244 CB LYS A 13 2.381 -4.731 2.997 1.00 15.00 C ATOM 245 CG LYS A 13 1.297 -3.658 3.128 1.00 15.00 C ATOM 246 CD LYS A 13 1.259 -3.050 4.534 1.00 15.00 C ATOM 247 CE LYS A 13 0.384 -3.916 5.443 1.00 15.00 C ATOM 248 NZ LYS A 13 1.163 -4.060 6.704 1.00 15.00 N ATOM 0 H LYS A 13 3.270 -2.534 2.491 1.00 15.00 H new ATOM 0 HA LYS A 13 3.680 -4.456 4.707 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.545 -4.958 1.944 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.043 -5.652 3.472 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.477 -2.870 2.397 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.325 -4.094 2.895 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.268 -2.983 4.940 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.864 -2.035 4.492 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.581 -3.445 5.627 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.184 -4.887 4.990 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.627 -4.643 7.379 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.074 -4.518 6.499 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.333 -3.120 7.116 1.00 15.00 H new ATOM 262 N PHE A 14 5.621 -4.343 2.208 1.00 15.00 N ATOM 263 CA PHE A 14 6.788 -4.952 1.539 1.00 15.00 C ATOM 264 C PHE A 14 7.970 -4.981 2.497 1.00 15.00 C ATOM 265 O PHE A 14 8.919 -5.716 2.312 1.00 15.00 O ATOM 266 CB PHE A 14 7.060 -4.021 0.357 1.00 15.00 C ATOM 267 CG PHE A 14 7.200 -4.833 -0.908 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.161 -5.678 -1.317 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.368 -4.739 -1.674 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.290 -6.430 -2.491 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.498 -5.491 -2.849 1.00 15.00 C ATOM 272 CZ PHE A 14 7.459 -6.336 -3.256 1.00 15.00 C ATOM 0 H PHE A 14 5.474 -3.358 1.988 1.00 15.00 H new ATOM 0 HA PHE A 14 6.619 -5.981 1.221 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.246 -3.304 0.252 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.970 -3.447 0.535 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.260 -5.750 -0.727 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.169 -4.087 -1.359 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.489 -7.082 -2.806 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.399 -5.419 -3.440 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.559 -6.916 -4.161 1.00 15.00 H new ATOM 282 N LYS A 15 7.914 -4.184 3.527 1.00 15.00 N ATOM 283 CA LYS A 15 9.030 -4.160 4.508 1.00 15.00 C ATOM 284 C LYS A 15 8.451 -4.101 5.920 1.00 15.00 C ATOM 285 O LYS A 15 9.152 -3.887 6.890 1.00 15.00 O ATOM 286 CB LYS A 15 9.828 -2.891 4.190 1.00 15.00 C ATOM 287 CG LYS A 15 8.933 -1.884 3.467 1.00 15.00 C ATOM 288 CD LYS A 15 7.899 -1.348 4.442 1.00 15.00 C ATOM 289 CE LYS A 15 7.947 0.184 4.453 1.00 15.00 C ATOM 290 NZ LYS A 15 9.223 0.523 5.144 1.00 15.00 N ATOM 0 H LYS A 15 7.143 -3.548 3.731 1.00 15.00 H new ATOM 0 HA LYS A 15 9.664 -5.045 4.449 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.214 -2.453 5.110 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.689 -3.138 3.569 1.00 15.00 H new ATOM 0 HG2 LYS A 15 9.533 -1.066 3.068 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.440 -2.360 2.620 1.00 15.00 H new ATOM 0 HD2 LYS A 15 6.904 -1.689 4.156 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.093 -1.735 5.442 1.00 15.00 H new ATOM 0 HE2 LYS A 15 7.927 0.587 3.440 1.00 15.00 H new ATOM 0 HE3 LYS A 15 7.089 0.602 4.980 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 9.136 1.456 5.595 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.426 -0.194 5.869 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.998 0.544 4.451 1.00 15.00 H new ATOM 304 N LYS A 16 7.165 -4.284 6.030 1.00 15.00 N ATOM 305 CA LYS A 16 6.495 -4.239 7.345 1.00 15.00 C ATOM 306 C LYS A 16 7.180 -5.178 8.344 1.00 15.00 C ATOM 307 O LYS A 16 6.823 -5.132 9.509 1.00 15.00 O ATOM 308 CB LYS A 16 5.054 -4.664 7.041 1.00 15.00 C ATOM 309 CG LYS A 16 5.027 -6.060 6.412 1.00 15.00 C ATOM 310 CD LYS A 16 5.428 -7.094 7.455 1.00 15.00 C ATOM 311 CE LYS A 16 4.503 -8.310 7.364 1.00 15.00 C ATOM 312 NZ LYS A 16 4.949 -9.214 8.461 1.00 15.00 N ATOM 313 OXT LYS A 16 8.048 -5.925 7.925 1.00 15.00 O ATOM 0 H LYS A 16 6.543 -4.466 5.242 1.00 15.00 H new ATOM 0 HA LYS A 16 6.537 -3.255 7.812 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.467 -4.661 7.959 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.592 -3.945 6.365 1.00 15.00 H new ATOM 0 HG2 LYS A 16 4.030 -6.280 6.031 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.709 -6.101 5.563 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.462 -7.400 7.298 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.373 -6.658 8.452 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.459 -8.022 7.489 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.585 -8.797 6.392 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.362 -10.072 8.464 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.944 -9.476 8.312 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.853 -8.726 9.374 1.00 15.00 H new