USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=4 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= -2.41 K(o=-8.6,f=-12!) USER MOD Set 1.2: A 12 MET CE :methyl -107:sc= -6.17! (180deg=-10.9!) USER MOD Single : A 4 LYS NZ :NH3+ -113:sc=-0.00238 (180deg=-0.147) USER MOD Single : A 9 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.06) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -0.0228 (180deg=-0.222) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.0623 (180deg=-0.222) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 63 N LYS A 4 -2.817 4.994 -2.526 1.00 15.00 N ATOM 64 CA LYS A 4 -1.517 4.519 -2.012 1.00 15.00 C ATOM 65 C LYS A 4 -1.748 3.218 -1.278 1.00 15.00 C ATOM 66 O LYS A 4 -0.994 2.284 -1.393 1.00 15.00 O ATOM 67 CB LYS A 4 -1.033 5.595 -1.042 1.00 15.00 C ATOM 68 CG LYS A 4 -0.306 6.676 -1.818 1.00 15.00 C ATOM 69 CD LYS A 4 -1.310 7.399 -2.694 1.00 15.00 C ATOM 70 CE LYS A 4 -0.764 8.777 -3.075 1.00 15.00 C ATOM 71 NZ LYS A 4 -1.061 9.647 -1.903 1.00 15.00 N ATOM 0 HA LYS A 4 -0.785 4.350 -2.802 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.879 6.023 -0.504 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.369 5.157 -0.296 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.173 7.376 -1.134 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.483 6.238 -2.429 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.510 6.815 -3.593 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.257 7.506 -2.166 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.307 8.736 -3.275 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -1.242 9.155 -3.978 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -1.766 10.363 -2.172 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -1.436 9.066 -1.126 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.189 10.120 -1.592 1.00 15.00 H new ATOM 85 N ILE A 5 -2.816 3.148 -0.549 1.00 15.00 N ATOM 86 CA ILE A 5 -3.145 1.898 0.182 1.00 15.00 C ATOM 87 C ILE A 5 -3.135 0.751 -0.811 1.00 15.00 C ATOM 88 O ILE A 5 -2.822 -0.375 -0.486 1.00 15.00 O ATOM 89 CB ILE A 5 -4.550 2.137 0.728 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.568 3.437 1.553 1.00 15.00 C ATOM 91 CG2 ILE A 5 -4.965 0.962 1.613 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.199 3.684 2.196 1.00 15.00 C ATOM 0 H ILE A 5 -3.484 3.909 -0.425 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.444 1.653 0.980 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.250 2.226 -0.103 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.832 4.278 0.912 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.333 3.373 2.326 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -5.969 1.136 2.001 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -4.957 0.044 1.026 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.266 0.868 2.444 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.230 4.607 2.775 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.950 2.851 2.854 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.441 3.770 1.417 1.00 15.00 H new ATOM 104 N PHE A 6 -3.438 1.057 -2.038 1.00 15.00 N ATOM 105 CA PHE A 6 -3.402 0.000 -3.088 1.00 15.00 C ATOM 106 C PHE A 6 -1.935 -0.307 -3.390 1.00 15.00 C ATOM 107 O PHE A 6 -1.561 -1.430 -3.666 1.00 15.00 O ATOM 108 CB PHE A 6 -4.104 0.605 -4.306 1.00 15.00 C ATOM 109 CG PHE A 6 -5.477 -0.009 -4.453 1.00 15.00 C ATOM 110 CD1 PHE A 6 -6.438 0.176 -3.452 1.00 15.00 C ATOM 111 CD2 PHE A 6 -5.787 -0.763 -5.591 1.00 15.00 C ATOM 112 CE1 PHE A 6 -7.709 -0.392 -3.589 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.060 -1.332 -5.727 1.00 15.00 C ATOM 114 CZ PHE A 6 -8.021 -1.146 -4.726 1.00 15.00 C ATOM 0 H PHE A 6 -3.708 1.986 -2.361 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.891 -0.928 -2.792 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.188 1.686 -4.191 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.515 0.425 -5.205 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -6.198 0.757 -2.574 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -5.046 -0.906 -6.363 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -8.450 -0.249 -2.817 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -7.300 -1.914 -6.604 1.00 15.00 H new ATOM 0 HZ PHE A 6 -9.003 -1.584 -4.831 1.00 15.00 H new ATOM 124 N PHE A 7 -1.103 0.694 -3.299 1.00 15.00 N ATOM 125 CA PHE A 7 0.355 0.503 -3.532 1.00 15.00 C ATOM 126 C PHE A 7 1.033 0.232 -2.195 1.00 15.00 C ATOM 127 O PHE A 7 1.734 -0.743 -2.042 1.00 15.00 O ATOM 128 CB PHE A 7 0.838 1.826 -4.130 1.00 15.00 C ATOM 129 CG PHE A 7 1.420 1.582 -5.503 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.421 0.619 -5.680 1.00 15.00 C ATOM 131 CD2 PHE A 7 0.959 2.321 -6.600 1.00 15.00 C ATOM 132 CE1 PHE A 7 2.960 0.394 -6.952 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.497 2.095 -7.873 1.00 15.00 C ATOM 134 CZ PHE A 7 2.497 1.132 -8.048 1.00 15.00 C ATOM 0 H PHE A 7 -1.377 1.649 -3.070 1.00 15.00 H new ATOM 0 HA PHE A 7 0.580 -0.334 -4.193 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.009 2.531 -4.196 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.589 2.277 -3.481 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.777 0.049 -4.834 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.188 3.065 -6.464 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.733 -0.348 -7.088 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.140 2.664 -8.719 1.00 15.00 H new ATOM 0 HZ PHE A 7 2.912 0.958 -9.030 1.00 15.00 H new ATOM 144 N GLN A 8 0.809 1.076 -1.217 1.00 15.00 N ATOM 145 CA GLN A 8 1.405 0.859 0.131 1.00 15.00 C ATOM 146 C GLN A 8 1.217 -0.608 0.515 1.00 15.00 C ATOM 147 O GLN A 8 2.057 -1.214 1.141 1.00 15.00 O ATOM 148 CB GLN A 8 0.609 1.777 1.062 1.00 15.00 C ATOM 149 CG GLN A 8 0.869 3.240 0.683 1.00 15.00 C ATOM 150 CD GLN A 8 0.411 4.152 1.823 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.426 3.777 2.619 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.930 5.345 1.936 1.00 15.00 N ATOM 0 H GLN A 8 0.232 1.913 -1.300 1.00 15.00 H new ATOM 0 HA GLN A 8 2.472 1.079 0.177 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.455 1.554 0.987 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.899 1.602 2.098 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.930 3.392 0.485 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.335 3.490 -0.234 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.633 5.661 1.268 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.632 5.961 2.692 1.00 15.00 H new ATOM 161 N ASN A 9 0.137 -1.197 0.073 1.00 15.00 N ATOM 162 CA ASN A 9 -0.100 -2.642 0.348 1.00 15.00 C ATOM 163 C ASN A 9 1.060 -3.460 -0.231 1.00 15.00 C ATOM 164 O ASN A 9 1.192 -4.643 0.016 1.00 15.00 O ATOM 165 CB ASN A 9 -1.403 -2.976 -0.384 1.00 15.00 C ATOM 166 CG ASN A 9 -1.769 -4.440 -0.134 1.00 15.00 C ATOM 167 OD1 ASN A 9 -2.033 -5.178 -1.063 1.00 15.00 O ATOM 168 ND2 ASN A 9 -1.797 -4.895 1.089 1.00 15.00 N ATOM 0 H ASN A 9 -0.594 -0.736 -0.469 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.166 -2.865 1.413 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.205 -2.325 -0.036 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.288 -2.796 -1.453 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.040 -5.870 1.265 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -1.575 -4.276 1.869 1.00 15.00 H new ATOM 175 N ARG A 10 1.895 -2.822 -1.010 1.00 15.00 N ATOM 176 CA ARG A 10 3.051 -3.522 -1.631 1.00 15.00 C ATOM 177 C ARG A 10 4.346 -2.747 -1.360 1.00 15.00 C ATOM 178 O ARG A 10 5.412 -3.125 -1.806 1.00 15.00 O ATOM 179 CB ARG A 10 2.753 -3.517 -3.126 1.00 15.00 C ATOM 180 CG ARG A 10 1.338 -4.034 -3.364 1.00 15.00 C ATOM 181 CD ARG A 10 1.280 -5.539 -3.072 1.00 15.00 C ATOM 182 NE ARG A 10 2.251 -6.182 -3.999 1.00 15.00 N ATOM 183 CZ ARG A 10 2.400 -5.750 -5.226 1.00 15.00 C ATOM 184 NH1 ARG A 10 1.369 -5.685 -6.023 1.00 15.00 N ATOM 185 NH2 ARG A 10 3.578 -5.384 -5.651 1.00 15.00 N ATOM 0 H ARG A 10 1.821 -1.832 -1.243 1.00 15.00 H new ATOM 0 HA ARG A 10 3.183 -4.529 -1.234 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.855 -2.508 -3.525 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.474 -4.142 -3.653 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.634 -3.502 -2.724 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.039 -3.842 -4.395 1.00 15.00 H new ATOM 0 HD2 ARG A 10 1.540 -5.744 -2.033 1.00 15.00 H new ATOM 0 HD3 ARG A 10 0.274 -5.928 -3.232 1.00 15.00 H new ATOM 0 HE ARG A 10 2.809 -6.971 -3.673 1.00 15.00 H new ATOM 0 HH11 ARG A 10 0.448 -5.971 -5.690 1.00 15.00 H new ATOM 0 HH12 ARG A 10 1.484 -5.349 -6.979 1.00 15.00 H new ATOM 0 HH21 ARG A 10 4.384 -5.434 -5.027 1.00 15.00 H new ATOM 0 HH22 ARG A 10 3.693 -5.048 -6.607 1.00 15.00 H new ATOM 199 N ARG A 11 4.254 -1.653 -0.647 1.00 15.00 N ATOM 200 CA ARG A 11 5.454 -0.831 -0.356 1.00 15.00 C ATOM 201 C ARG A 11 5.723 -0.880 1.129 1.00 15.00 C ATOM 202 O ARG A 11 6.812 -1.173 1.570 1.00 15.00 O ATOM 203 CB ARG A 11 5.069 0.597 -0.759 1.00 15.00 C ATOM 204 CG ARG A 11 4.082 0.567 -1.913 1.00 15.00 C ATOM 205 CD ARG A 11 4.612 1.417 -3.064 1.00 15.00 C ATOM 206 NE ARG A 11 4.762 2.776 -2.492 1.00 15.00 N ATOM 207 CZ ARG A 11 4.299 3.813 -3.134 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.613 3.998 -4.388 1.00 15.00 N ATOM 209 NH2 ARG A 11 3.523 4.666 -2.523 1.00 15.00 N ATOM 0 H ARG A 11 3.384 -1.295 -0.252 1.00 15.00 H new ATOM 0 HA ARG A 11 6.342 -1.178 -0.884 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.629 1.117 0.092 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.960 1.154 -1.047 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.929 -0.459 -2.247 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.113 0.944 -1.586 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.564 1.035 -3.432 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.921 1.417 -3.907 1.00 15.00 H new ATOM 0 HE ARG A 11 5.229 2.901 -1.594 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.220 3.332 -4.865 1.00 15.00 H new ATOM 0 HH12 ARG A 11 4.251 4.809 -4.890 1.00 15.00 H new ATOM 0 HH21 ARG A 11 3.278 4.522 -1.543 1.00 15.00 H new ATOM 0 HH22 ARG A 11 3.161 5.477 -3.025 1.00 15.00 H new ATOM 223 N MET A 12 4.716 -0.613 1.901 1.00 15.00 N ATOM 224 CA MET A 12 4.899 -0.660 3.383 1.00 15.00 C ATOM 225 C MET A 12 4.728 -2.095 3.855 1.00 15.00 C ATOM 226 O MET A 12 5.430 -2.558 4.730 1.00 15.00 O ATOM 227 CB MET A 12 3.851 0.257 4.009 1.00 15.00 C ATOM 228 CG MET A 12 2.515 0.060 3.336 1.00 15.00 C ATOM 229 SD MET A 12 1.190 0.598 4.450 1.00 15.00 S ATOM 230 CE MET A 12 -0.204 -0.029 3.479 1.00 15.00 C ATOM 0 H MET A 12 3.780 -0.366 1.581 1.00 15.00 H new ATOM 0 HA MET A 12 5.893 -0.323 3.676 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.764 0.047 5.075 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.164 1.297 3.914 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.477 0.629 2.407 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.380 -0.989 3.073 1.00 15.00 H new ATOM 0 HE1 MET A 12 -0.728 0.806 3.014 1.00 15.00 H new ATOM 0 HE2 MET A 12 0.165 -0.702 2.705 1.00 15.00 H new ATOM 0 HE3 MET A 12 -0.889 -0.569 4.133 1.00 15.00 H new ATOM 240 N LYS A 13 3.836 -2.819 3.242 1.00 15.00 N ATOM 241 CA LYS A 13 3.659 -4.246 3.612 1.00 15.00 C ATOM 242 C LYS A 13 4.861 -5.015 3.069 1.00 15.00 C ATOM 243 O LYS A 13 5.126 -6.144 3.430 1.00 15.00 O ATOM 244 CB LYS A 13 2.378 -4.695 2.920 1.00 15.00 C ATOM 245 CG LYS A 13 1.266 -3.648 3.073 1.00 15.00 C ATOM 246 CD LYS A 13 1.250 -3.023 4.476 1.00 15.00 C ATOM 247 CE LYS A 13 0.458 -3.924 5.427 1.00 15.00 C ATOM 248 NZ LYS A 13 1.293 -4.009 6.658 1.00 15.00 N ATOM 0 H LYS A 13 3.222 -2.483 2.500 1.00 15.00 H new ATOM 0 HA LYS A 13 3.592 -4.411 4.687 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.575 -4.868 1.862 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.048 -5.644 3.342 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.402 -2.863 2.329 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.301 -4.113 2.873 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.269 -2.897 4.841 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.800 -2.031 4.439 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.524 -3.503 5.644 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.294 -4.910 4.992 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.697 -4.290 7.463 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.044 -4.715 6.520 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.721 -3.081 6.852 1.00 15.00 H new ATOM 262 N PHE A 14 5.594 -4.371 2.203 1.00 15.00 N ATOM 263 CA PHE A 14 6.803 -4.978 1.604 1.00 15.00 C ATOM 264 C PHE A 14 7.938 -4.926 2.622 1.00 15.00 C ATOM 265 O PHE A 14 8.934 -5.611 2.501 1.00 15.00 O ATOM 266 CB PHE A 14 7.097 -4.077 0.403 1.00 15.00 C ATOM 267 CG PHE A 14 7.332 -4.925 -0.824 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.297 -5.720 -1.333 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.583 -4.918 -1.452 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.514 -6.508 -2.470 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.800 -5.706 -2.589 1.00 15.00 C ATOM 272 CZ PHE A 14 7.766 -6.500 -3.098 1.00 15.00 C ATOM 0 H PHE A 14 5.395 -3.424 1.881 1.00 15.00 H new ATOM 0 HA PHE A 14 6.683 -6.022 1.314 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.262 -3.398 0.233 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.973 -3.461 0.604 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.332 -5.725 -0.849 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.381 -4.305 -1.060 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.717 -7.122 -2.862 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.765 -5.701 -3.073 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.934 -7.107 -3.976 1.00 15.00 H new ATOM 282 N LYS A 15 7.776 -4.120 3.638 1.00 15.00 N ATOM 283 CA LYS A 15 8.823 -4.017 4.688 1.00 15.00 C ATOM 284 C LYS A 15 8.163 -3.926 6.063 1.00 15.00 C ATOM 285 O LYS A 15 8.807 -3.674 7.063 1.00 15.00 O ATOM 286 CB LYS A 15 9.599 -2.734 4.381 1.00 15.00 C ATOM 287 CG LYS A 15 8.634 -1.575 4.110 1.00 15.00 C ATOM 288 CD LYS A 15 9.037 -0.871 2.815 1.00 15.00 C ATOM 289 CE LYS A 15 10.467 -0.332 2.938 1.00 15.00 C ATOM 290 NZ LYS A 15 11.228 -1.002 1.847 1.00 15.00 N ATOM 0 H LYS A 15 6.959 -3.527 3.783 1.00 15.00 H new ATOM 0 HA LYS A 15 9.482 -4.885 4.695 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.249 -2.485 5.220 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.242 -2.889 3.515 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.613 -1.948 4.031 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.653 -0.870 4.941 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.972 -1.566 1.978 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.347 -0.053 2.605 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.491 0.752 2.827 1.00 15.00 H new ATOM 0 HE3 LYS A 15 10.893 -0.562 3.915 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 12.236 -1.038 2.099 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.869 -1.969 1.717 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 11.111 -0.467 0.963 1.00 15.00 H new ATOM 304 N LYS A 16 6.874 -4.119 6.108 1.00 15.00 N ATOM 305 CA LYS A 16 6.140 -4.039 7.387 1.00 15.00 C ATOM 306 C LYS A 16 6.731 -5.005 8.419 1.00 15.00 C ATOM 307 O LYS A 16 6.292 -4.966 9.556 1.00 15.00 O ATOM 308 CB LYS A 16 4.698 -4.396 7.013 1.00 15.00 C ATOM 309 CG LYS A 16 4.636 -5.797 6.397 1.00 15.00 C ATOM 310 CD LYS A 16 4.906 -6.838 7.476 1.00 15.00 C ATOM 311 CE LYS A 16 3.902 -7.986 7.356 1.00 15.00 C ATOM 312 NZ LYS A 16 4.688 -9.218 7.645 1.00 15.00 N ATOM 313 OXT LYS A 16 7.611 -5.765 8.052 1.00 15.00 O ATOM 0 H LYS A 16 6.295 -4.332 5.296 1.00 15.00 H new ATOM 0 HA LYS A 16 6.203 -3.056 7.855 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.065 -4.353 7.899 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.307 -3.664 6.306 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.656 -5.966 5.950 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.371 -5.887 5.597 1.00 15.00 H new ATOM 0 HD2 LYS A 16 5.922 -7.220 7.378 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.831 -6.380 8.462 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.081 -7.867 8.063 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.462 -8.023 6.359 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.066 -10.049 7.582 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.459 -9.309 6.953 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 5.089 -9.157 8.603 1.00 15.00 H new