USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=5 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= -2.31 K(o=-2.3,f=-6.8!) USER MOD Set 1.2: A 12 MET CE :methyl 160:sc=-0.000689 (180deg=-0.463) USER MOD Single : A 4 LYS NZ :NH3+ -114:sc=-0.00527 (180deg=-0.193) USER MOD Single : A 9 ASN : amide:sc= -1.14 X(o=-1.1,f=-1.3!) USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= -0.306 (180deg=-0.531) USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.228) USER MOD Single : A 16 LYS NZ :NH3+ -149:sc= -0.0233 (180deg=-0.21) USER MOD ----------------------------------------------------------------- ATOM 63 N LYS A 4 -2.842 4.941 -2.597 1.00 15.00 N ATOM 64 CA LYS A 4 -1.586 4.522 -1.937 1.00 15.00 C ATOM 65 C LYS A 4 -1.855 3.238 -1.187 1.00 15.00 C ATOM 66 O LYS A 4 -1.072 2.321 -1.205 1.00 15.00 O ATOM 67 CB LYS A 4 -1.235 5.641 -0.957 1.00 15.00 C ATOM 68 CG LYS A 4 -0.457 6.720 -1.688 1.00 15.00 C ATOM 69 CD LYS A 4 -1.350 7.327 -2.751 1.00 15.00 C ATOM 70 CE LYS A 4 -0.806 8.697 -3.163 1.00 15.00 C ATOM 71 NZ LYS A 4 -1.276 9.632 -2.102 1.00 15.00 N ATOM 0 HA LYS A 4 -0.772 4.353 -2.642 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.144 6.061 -0.525 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.643 5.245 -0.132 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -0.127 7.488 -0.988 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.439 6.297 -2.143 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.398 6.669 -3.618 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.367 7.428 -2.371 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.282 8.687 -3.227 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -1.180 8.992 -4.143 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -1.953 10.308 -2.510 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -1.741 9.092 -1.344 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.463 10.149 -1.710 1.00 15.00 H new ATOM 85 N ILE A 5 -2.984 3.157 -0.554 1.00 15.00 N ATOM 86 CA ILE A 5 -3.346 1.916 0.178 1.00 15.00 C ATOM 87 C ILE A 5 -3.191 0.746 -0.776 1.00 15.00 C ATOM 88 O ILE A 5 -2.874 -0.360 -0.389 1.00 15.00 O ATOM 89 CB ILE A 5 -4.807 2.122 0.570 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.944 3.417 1.389 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.286 0.934 1.407 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.649 3.709 2.155 1.00 15.00 C ATOM 0 H ILE A 5 -3.679 3.902 -0.511 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.728 1.714 1.053 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.415 2.198 -0.331 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.177 4.250 0.726 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.774 3.325 2.089 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.329 1.083 1.686 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.193 0.017 0.824 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.677 0.855 2.308 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.765 4.629 2.728 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.433 2.883 2.833 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.826 3.823 1.449 1.00 15.00 H new ATOM 104 N PHE A 6 -3.369 1.013 -2.033 1.00 15.00 N ATOM 105 CA PHE A 6 -3.186 -0.058 -3.050 1.00 15.00 C ATOM 106 C PHE A 6 -1.683 -0.284 -3.233 1.00 15.00 C ATOM 107 O PHE A 6 -1.221 -1.394 -3.400 1.00 15.00 O ATOM 108 CB PHE A 6 -3.819 0.484 -4.333 1.00 15.00 C ATOM 109 CG PHE A 6 -4.276 -0.668 -5.195 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.565 -1.191 -5.039 1.00 15.00 C ATOM 111 CD2 PHE A 6 -3.411 -1.214 -6.151 1.00 15.00 C ATOM 112 CE1 PHE A 6 -5.989 -2.259 -5.839 1.00 15.00 C ATOM 113 CE2 PHE A 6 -3.834 -2.282 -6.951 1.00 15.00 C ATOM 114 CZ PHE A 6 -5.123 -2.805 -6.795 1.00 15.00 C ATOM 0 H PHE A 6 -3.633 1.926 -2.404 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.642 -1.007 -2.768 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.664 1.128 -4.090 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.098 1.095 -4.876 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -6.233 -0.771 -4.301 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -2.416 -0.811 -6.271 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -6.984 -2.662 -5.719 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -3.166 -2.702 -7.688 1.00 15.00 H new ATOM 0 HZ PHE A 6 -5.450 -3.629 -7.412 1.00 15.00 H new ATOM 124 N PHE A 7 -0.924 0.777 -3.168 1.00 15.00 N ATOM 125 CA PHE A 7 0.558 0.670 -3.300 1.00 15.00 C ATOM 126 C PHE A 7 1.163 0.424 -1.922 1.00 15.00 C ATOM 127 O PHE A 7 2.019 -0.419 -1.750 1.00 15.00 O ATOM 128 CB PHE A 7 1.001 2.029 -3.843 1.00 15.00 C ATOM 129 CG PHE A 7 1.937 1.833 -5.011 1.00 15.00 C ATOM 130 CD1 PHE A 7 3.072 1.025 -4.871 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.670 2.458 -6.235 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.940 0.843 -5.955 1.00 15.00 C ATOM 133 CE2 PHE A 7 2.537 2.276 -7.319 1.00 15.00 C ATOM 134 CZ PHE A 7 3.672 1.469 -7.179 1.00 15.00 C ATOM 0 H PHE A 7 -1.273 1.725 -3.027 1.00 15.00 H new ATOM 0 HA PHE A 7 0.872 -0.146 -3.951 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.131 2.607 -4.155 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.498 2.600 -3.059 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.278 0.542 -3.927 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.794 3.081 -6.343 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.816 0.220 -5.847 1.00 15.00 H new ATOM 0 HE2 PHE A 7 2.330 2.758 -8.263 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.341 1.329 -8.015 1.00 15.00 H new ATOM 144 N GLN A 8 0.704 1.143 -0.933 1.00 15.00 N ATOM 145 CA GLN A 8 1.218 0.939 0.446 1.00 15.00 C ATOM 146 C GLN A 8 1.076 -0.535 0.794 1.00 15.00 C ATOM 147 O GLN A 8 1.936 -1.129 1.402 1.00 15.00 O ATOM 148 CB GLN A 8 0.325 1.802 1.335 1.00 15.00 C ATOM 149 CG GLN A 8 0.588 3.280 1.028 1.00 15.00 C ATOM 150 CD GLN A 8 0.148 4.134 2.217 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.985 4.054 2.651 1.00 15.00 O ATOM 152 NE2 GLN A 8 1.000 4.956 2.766 1.00 15.00 N ATOM 0 H GLN A 8 -0.009 1.866 -1.025 1.00 15.00 H new ATOM 0 HA GLN A 8 2.266 1.212 0.566 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.724 1.563 1.159 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.528 1.595 2.386 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.647 3.437 0.826 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.045 3.578 0.131 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.951 5.023 2.402 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.715 5.531 3.559 1.00 15.00 H new ATOM 161 N ASN A 9 0.013 -1.141 0.351 1.00 15.00 N ATOM 162 CA ASN A 9 -0.176 -2.594 0.603 1.00 15.00 C ATOM 163 C ASN A 9 0.971 -3.370 -0.048 1.00 15.00 C ATOM 164 O ASN A 9 1.136 -4.555 0.159 1.00 15.00 O ATOM 165 CB ASN A 9 -1.495 -2.943 -0.083 1.00 15.00 C ATOM 166 CG ASN A 9 -1.879 -4.387 0.245 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.202 -5.313 -0.152 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.946 -4.618 0.959 1.00 15.00 N ATOM 0 H ASN A 9 -0.735 -0.691 -0.176 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.189 -2.840 1.665 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.280 -2.263 0.249 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.400 -2.818 -1.162 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -3.211 -5.577 1.184 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.515 -3.840 1.293 1.00 15.00 H new ATOM 175 N ARG A 10 1.755 -2.696 -0.847 1.00 15.00 N ATOM 176 CA ARG A 10 2.888 -3.362 -1.539 1.00 15.00 C ATOM 177 C ARG A 10 4.170 -2.536 -1.384 1.00 15.00 C ATOM 178 O ARG A 10 5.175 -2.830 -2.003 1.00 15.00 O ATOM 179 CB ARG A 10 2.492 -3.440 -3.023 1.00 15.00 C ATOM 180 CG ARG A 10 1.069 -2.924 -3.226 1.00 15.00 C ATOM 181 CD ARG A 10 0.612 -3.231 -4.655 1.00 15.00 C ATOM 182 NE ARG A 10 0.492 -4.694 -4.715 1.00 15.00 N ATOM 183 CZ ARG A 10 0.276 -5.294 -5.853 1.00 15.00 C ATOM 184 NH1 ARG A 10 0.944 -4.938 -6.915 1.00 15.00 N ATOM 185 NH2 ARG A 10 -0.609 -6.250 -5.928 1.00 15.00 N ATOM 0 H ARG A 10 1.654 -1.701 -1.049 1.00 15.00 H new ATOM 0 HA ARG A 10 3.082 -4.349 -1.120 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.187 -2.852 -3.622 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.564 -4.470 -3.371 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.395 -3.393 -2.509 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.031 -1.850 -3.044 1.00 15.00 H new ATOM 0 HD2 ARG A 10 -0.340 -2.748 -4.876 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.333 -2.865 -5.386 1.00 15.00 H new ATOM 0 HE ARG A 10 0.578 -5.245 -3.861 1.00 15.00 H new ATOM 0 HH11 ARG A 10 1.635 -4.190 -6.856 1.00 15.00 H new ATOM 0 HH12 ARG A 10 0.775 -5.407 -7.805 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.131 -6.528 -5.097 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -0.778 -6.720 -6.818 1.00 15.00 H new ATOM 199 N ARG A 11 4.153 -1.503 -0.576 1.00 15.00 N ATOM 200 CA ARG A 11 5.374 -0.681 -0.411 1.00 15.00 C ATOM 201 C ARG A 11 5.791 -0.699 1.051 1.00 15.00 C ATOM 202 O ARG A 11 6.955 -0.756 1.375 1.00 15.00 O ATOM 203 CB ARG A 11 4.960 0.717 -0.902 1.00 15.00 C ATOM 204 CG ARG A 11 4.492 1.615 0.236 1.00 15.00 C ATOM 205 CD ARG A 11 5.582 2.628 0.583 1.00 15.00 C ATOM 206 NE ARG A 11 6.819 1.836 0.798 1.00 15.00 N ATOM 207 CZ ARG A 11 7.549 2.032 1.862 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.980 2.236 3.019 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.850 2.027 1.769 1.00 15.00 N ATOM 0 H ARG A 11 3.346 -1.201 -0.030 1.00 15.00 H new ATOM 0 HA ARG A 11 6.237 -1.041 -0.971 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.803 1.186 -1.409 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.161 0.620 -1.637 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.579 2.135 -0.052 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.252 1.012 1.112 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.715 3.350 -0.223 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.320 3.193 1.477 1.00 15.00 H new ATOM 0 HE ARG A 11 7.100 1.136 0.111 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.963 2.242 3.093 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.553 2.389 3.849 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.296 1.870 0.865 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.421 2.180 2.600 1.00 15.00 H new ATOM 223 N MET A 12 4.835 -0.683 1.927 1.00 15.00 N ATOM 224 CA MET A 12 5.156 -0.734 3.383 1.00 15.00 C ATOM 225 C MET A 12 4.935 -2.160 3.861 1.00 15.00 C ATOM 226 O MET A 12 5.669 -2.672 4.682 1.00 15.00 O ATOM 227 CB MET A 12 4.222 0.246 4.097 1.00 15.00 C ATOM 228 CG MET A 12 2.889 0.311 3.387 1.00 15.00 C ATOM 229 SD MET A 12 1.588 0.731 4.574 1.00 15.00 S ATOM 230 CE MET A 12 2.241 2.346 5.064 1.00 15.00 C ATOM 0 H MET A 12 3.841 -0.637 1.703 1.00 15.00 H new ATOM 0 HA MET A 12 6.189 -0.454 3.590 1.00 15.00 H new ATOM 0 HB2 MET A 12 4.076 -0.067 5.131 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.676 1.237 4.125 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.925 1.056 2.593 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.670 -0.647 2.916 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.444 2.940 5.511 1.00 15.00 H new ATOM 0 HE2 MET A 12 3.042 2.209 5.790 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.631 2.862 4.187 1.00 15.00 H new ATOM 240 N LYS A 13 3.963 -2.828 3.298 1.00 15.00 N ATOM 241 CA LYS A 13 3.740 -4.248 3.660 1.00 15.00 C ATOM 242 C LYS A 13 4.880 -5.047 3.030 1.00 15.00 C ATOM 243 O LYS A 13 5.134 -6.188 3.359 1.00 15.00 O ATOM 244 CB LYS A 13 2.407 -4.634 3.027 1.00 15.00 C ATOM 245 CG LYS A 13 1.345 -3.542 3.229 1.00 15.00 C ATOM 246 CD LYS A 13 1.432 -2.889 4.615 1.00 15.00 C ATOM 247 CE LYS A 13 0.589 -3.689 5.610 1.00 15.00 C ATOM 248 NZ LYS A 13 1.539 -4.655 6.230 1.00 15.00 N ATOM 0 H LYS A 13 3.318 -2.448 2.605 1.00 15.00 H new ATOM 0 HA LYS A 13 3.717 -4.431 4.734 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.548 -4.812 1.961 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.055 -5.569 3.462 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.464 -2.777 2.462 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.353 -3.975 3.096 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.469 -2.853 4.947 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.077 -1.860 4.567 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.141 -3.038 6.361 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.229 -4.206 5.108 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.099 -5.085 7.069 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.775 -5.399 5.543 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.407 -4.156 6.511 1.00 15.00 H new ATOM 262 N PHE A 14 5.573 -4.408 2.123 1.00 15.00 N ATOM 263 CA PHE A 14 6.725 -5.030 1.432 1.00 15.00 C ATOM 264 C PHE A 14 7.906 -5.085 2.392 1.00 15.00 C ATOM 265 O PHE A 14 8.864 -5.804 2.184 1.00 15.00 O ATOM 266 CB PHE A 14 7.010 -4.067 0.276 1.00 15.00 C ATOM 267 CG PHE A 14 7.193 -4.843 -1.006 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.157 -5.650 -1.491 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.400 -4.753 -1.710 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.328 -6.367 -2.682 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.571 -5.470 -2.899 1.00 15.00 C ATOM 272 CZ PHE A 14 7.535 -6.277 -3.386 1.00 15.00 C ATOM 0 H PHE A 14 5.376 -3.451 1.829 1.00 15.00 H new ATOM 0 HA PHE A 14 6.541 -6.048 1.088 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.187 -3.360 0.169 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.906 -3.484 0.489 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.227 -5.720 -0.947 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.199 -4.130 -1.335 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.529 -6.989 -3.057 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.502 -5.401 -3.442 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.667 -6.830 -4.304 1.00 15.00 H new ATOM 282 N LYS A 15 7.837 -4.320 3.449 1.00 15.00 N ATOM 283 CA LYS A 15 8.944 -4.312 4.440 1.00 15.00 C ATOM 284 C LYS A 15 8.372 -4.235 5.853 1.00 15.00 C ATOM 285 O LYS A 15 9.090 -4.070 6.820 1.00 15.00 O ATOM 286 CB LYS A 15 9.757 -3.055 4.125 1.00 15.00 C ATOM 287 CG LYS A 15 8.832 -1.837 4.034 1.00 15.00 C ATOM 288 CD LYS A 15 9.145 -1.050 2.760 1.00 15.00 C ATOM 289 CE LYS A 15 10.604 -0.583 2.777 1.00 15.00 C ATOM 290 NZ LYS A 15 10.966 -0.399 1.343 1.00 15.00 N ATOM 0 H LYS A 15 7.057 -3.699 3.666 1.00 15.00 H new ATOM 0 HA LYS A 15 9.555 -5.213 4.385 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.507 -2.894 4.899 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.293 -3.185 3.185 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.790 -2.158 4.029 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.965 -1.200 4.909 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.964 -1.673 1.884 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.480 -0.190 2.682 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.714 0.347 3.335 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.249 -1.320 3.256 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.816 0.195 1.273 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 11.155 -1.326 0.911 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.179 0.062 0.843 1.00 15.00 H new ATOM 304 N LYS A 16 7.078 -4.340 5.972 1.00 15.00 N ATOM 305 CA LYS A 16 6.430 -4.262 7.298 1.00 15.00 C ATOM 306 C LYS A 16 7.032 -5.288 8.262 1.00 15.00 C ATOM 307 O LYS A 16 7.790 -6.127 7.806 1.00 15.00 O ATOM 308 CB LYS A 16 4.951 -4.529 7.006 1.00 15.00 C ATOM 309 CG LYS A 16 4.770 -5.910 6.372 1.00 15.00 C ATOM 310 CD LYS A 16 5.072 -6.987 7.406 1.00 15.00 C ATOM 311 CE LYS A 16 4.017 -8.094 7.331 1.00 15.00 C ATOM 312 NZ LYS A 16 2.805 -7.512 7.972 1.00 15.00 N ATOM 313 OXT LYS A 16 6.723 -5.217 9.440 1.00 15.00 O ATOM 0 H LYS A 16 6.437 -4.479 5.190 1.00 15.00 H new ATOM 0 HA LYS A 16 6.574 -3.300 7.789 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.375 -4.468 7.930 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.562 -3.761 6.337 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.751 -6.021 6.002 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.434 -6.018 5.514 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.063 -7.405 7.229 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.083 -6.551 8.405 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.819 -8.381 6.298 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.348 -8.991 7.854 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 2.258 -8.268 8.431 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 3.092 -6.811 8.685 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 2.218 -7.050 7.249 1.00 15.00 H new