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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN :FLIP amide:sc= -0.95 F(o=-2.3!,f=-0.95) USER MOD Single : A 9 ASN : amide:sc= -0.258 K(o=-0.26,f=-3.2!) USER MOD Single : A 12 MET CE :methyl 165:sc= 0 (180deg=-0.19) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.131) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.0672 (180deg=-0.195) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 63 N LYS A 4 -2.903 4.873 -2.558 1.00 15.00 N ATOM 64 CA LYS A 4 -1.660 4.385 -1.916 1.00 15.00 C ATOM 65 C LYS A 4 -1.952 3.088 -1.191 1.00 15.00 C ATOM 66 O LYS A 4 -1.144 2.192 -1.161 1.00 15.00 O ATOM 67 CB LYS A 4 -1.265 5.472 -0.918 1.00 15.00 C ATOM 68 CG LYS A 4 -0.424 6.520 -1.626 1.00 15.00 C ATOM 69 CD LYS A 4 -1.278 7.197 -2.679 1.00 15.00 C ATOM 70 CE LYS A 4 -0.642 8.529 -3.082 1.00 15.00 C ATOM 71 NZ LYS A 4 -1.187 9.523 -2.115 1.00 15.00 N ATOM 0 HA LYS A 4 -0.864 4.195 -2.636 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.156 5.932 -0.491 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.704 5.036 -0.091 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -0.054 7.254 -0.910 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.448 6.056 -2.087 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.376 6.551 -3.552 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.283 7.365 -2.293 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.446 8.480 -3.027 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -0.898 8.795 -4.108 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -0.797 10.463 -2.327 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -2.224 9.553 -2.195 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.922 9.248 -1.148 1.00 15.00 H new ATOM 85 N ILE A 5 -3.114 2.969 -0.626 1.00 15.00 N ATOM 86 CA ILE A 5 -3.476 1.717 0.080 1.00 15.00 C ATOM 87 C ILE A 5 -3.211 0.559 -0.865 1.00 15.00 C ATOM 88 O ILE A 5 -2.852 -0.531 -0.469 1.00 15.00 O ATOM 89 CB ILE A 5 -4.963 1.866 0.362 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.168 2.823 1.540 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.568 0.503 0.714 1.00 15.00 C ATOM 92 CD1 ILE A 5 -4.037 3.859 1.629 1.00 15.00 C ATOM 0 H ILE A 5 -3.834 3.691 -0.623 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.915 1.537 0.997 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.454 2.262 -0.527 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -6.124 3.335 1.432 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.215 2.254 2.468 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.633 0.619 0.915 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.428 -0.184 -0.121 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -5.073 0.103 1.599 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -4.216 4.521 2.476 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.084 3.347 1.763 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -4.007 4.445 0.711 1.00 15.00 H new ATOM 104 N PHE A 6 -3.362 0.825 -2.130 1.00 15.00 N ATOM 105 CA PHE A 6 -3.093 -0.227 -3.150 1.00 15.00 C ATOM 106 C PHE A 6 -1.579 -0.386 -3.289 1.00 15.00 C ATOM 107 O PHE A 6 -1.068 -1.472 -3.471 1.00 15.00 O ATOM 108 CB PHE A 6 -3.713 0.295 -4.449 1.00 15.00 C ATOM 109 CG PHE A 6 -4.670 -0.733 -5.003 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.744 -1.181 -4.223 1.00 15.00 C ATOM 111 CD2 PHE A 6 -4.484 -1.239 -6.294 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.632 -2.135 -4.737 1.00 15.00 C ATOM 113 CE2 PHE A 6 -5.372 -2.192 -6.808 1.00 15.00 C ATOM 114 CZ PHE A 6 -6.445 -2.639 -6.030 1.00 15.00 C ATOM 0 H PHE A 6 -3.660 1.726 -2.504 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.510 -1.199 -2.887 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.238 1.232 -4.262 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -2.930 0.508 -5.177 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -5.887 -0.791 -3.226 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -3.655 -0.894 -6.895 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.460 -2.481 -4.136 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -5.228 -2.582 -7.805 1.00 15.00 H new ATOM 0 HZ PHE A 6 -7.130 -3.374 -6.427 1.00 15.00 H new ATOM 124 N PHE A 7 -0.864 0.701 -3.176 1.00 15.00 N ATOM 125 CA PHE A 7 0.625 0.651 -3.265 1.00 15.00 C ATOM 126 C PHE A 7 1.191 0.387 -1.873 1.00 15.00 C ATOM 127 O PHE A 7 2.083 -0.417 -1.694 1.00 15.00 O ATOM 128 CB PHE A 7 1.031 2.041 -3.752 1.00 15.00 C ATOM 129 CG PHE A 7 2.088 1.916 -4.824 1.00 15.00 C ATOM 130 CD1 PHE A 7 1.800 1.238 -6.016 1.00 15.00 C ATOM 131 CD2 PHE A 7 3.355 2.478 -4.628 1.00 15.00 C ATOM 132 CE1 PHE A 7 2.780 1.123 -7.009 1.00 15.00 C ATOM 133 CE2 PHE A 7 4.334 2.362 -5.621 1.00 15.00 C ATOM 134 CZ PHE A 7 4.046 1.684 -6.812 1.00 15.00 C ATOM 0 H PHE A 7 -1.252 1.632 -3.024 1.00 15.00 H new ATOM 0 HA PHE A 7 0.992 -0.132 -3.929 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.161 2.568 -4.145 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.412 2.632 -2.919 1.00 15.00 H new ATOM 0 HD1 PHE A 7 0.823 0.804 -6.169 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.577 3.001 -3.710 1.00 15.00 H new ATOM 0 HE1 PHE A 7 2.558 0.601 -7.928 1.00 15.00 H new ATOM 0 HE2 PHE A 7 5.312 2.795 -5.469 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.802 1.594 -7.578 1.00 15.00 H new ATOM 144 N GLN A 8 0.653 1.044 -0.882 1.00 15.00 N ATOM 145 CA GLN A 8 1.118 0.816 0.510 1.00 15.00 C ATOM 146 C GLN A 8 1.030 -0.670 0.808 1.00 15.00 C ATOM 147 O GLN A 8 1.906 -1.253 1.404 1.00 15.00 O ATOM 148 CB GLN A 8 0.149 1.607 1.385 1.00 15.00 C ATOM 149 CG GLN A 8 0.386 3.101 1.165 1.00 15.00 C ATOM 150 CD GLN A 8 -0.153 3.897 2.358 1.00 15.00 C ATOM 151 OE1 GLN A 8 -1.197 3.456 3.010 1.00 15.00 O flip ATOM 152 NE2 GLN A 8 0.381 4.931 2.703 1.00 15.00 N flip ATOM 0 H GLN A 8 -0.093 1.733 -0.980 1.00 15.00 H new ATOM 0 HA GLN A 8 2.147 1.130 0.682 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.880 1.348 1.136 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.296 1.353 2.435 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.451 3.294 1.040 1.00 15.00 H new ATOM 0 HG3 GLN A 8 -0.107 3.425 0.248 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.196 5.278 2.197 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.015 5.453 3.499 1.00 15.00 H new ATOM 161 N ASN A 9 -0.008 -1.299 0.338 1.00 15.00 N ATOM 162 CA ASN A 9 -0.151 -2.763 0.544 1.00 15.00 C ATOM 163 C ASN A 9 1.030 -3.483 -0.108 1.00 15.00 C ATOM 164 O ASN A 9 1.231 -4.668 0.072 1.00 15.00 O ATOM 165 CB ASN A 9 -1.447 -3.135 -0.172 1.00 15.00 C ATOM 166 CG ASN A 9 -1.792 -4.599 0.114 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.198 -5.221 0.973 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.736 -5.179 -0.575 1.00 15.00 N ATOM 0 H ASN A 9 -0.767 -0.859 -0.183 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.171 -3.039 1.598 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.258 -2.488 0.163 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.338 -2.980 -1.245 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.975 -6.154 -0.393 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.235 -4.658 -1.296 1.00 15.00 H new ATOM 175 N ARG A 10 1.803 -2.766 -0.879 1.00 15.00 N ATOM 176 CA ARG A 10 2.966 -3.381 -1.570 1.00 15.00 C ATOM 177 C ARG A 10 4.217 -2.514 -1.392 1.00 15.00 C ATOM 178 O ARG A 10 5.236 -2.761 -2.007 1.00 15.00 O ATOM 179 CB ARG A 10 2.582 -3.448 -3.058 1.00 15.00 C ATOM 180 CG ARG A 10 1.172 -2.900 -3.266 1.00 15.00 C ATOM 181 CD ARG A 10 0.760 -3.073 -4.731 1.00 15.00 C ATOM 182 NE ARG A 10 -0.553 -3.728 -4.686 1.00 15.00 N ATOM 183 CZ ARG A 10 -1.024 -4.340 -5.737 1.00 15.00 C ATOM 184 NH1 ARG A 10 -0.942 -3.776 -6.912 1.00 15.00 N ATOM 185 NH2 ARG A 10 -1.576 -5.516 -5.616 1.00 15.00 N ATOM 0 H ARG A 10 1.674 -1.770 -1.059 1.00 15.00 H new ATOM 0 HA ARG A 10 3.193 -4.366 -1.163 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.294 -2.874 -3.651 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.634 -4.479 -3.408 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.469 -3.422 -2.617 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.137 -1.846 -2.991 1.00 15.00 H new ATOM 0 HD2 ARG A 10 0.703 -2.111 -5.240 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.484 -3.679 -5.275 1.00 15.00 H new ATOM 0 HE ARG A 10 -1.101 -3.704 -3.826 1.00 15.00 H new ATOM 0 HH11 ARG A 10 -0.510 -2.857 -7.008 1.00 15.00 H new ATOM 0 HH12 ARG A 10 -1.310 -4.254 -7.734 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.640 -5.958 -4.699 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -1.944 -5.994 -6.439 1.00 15.00 H new ATOM 199 N ARG A 11 4.157 -1.498 -0.566 1.00 15.00 N ATOM 200 CA ARG A 11 5.346 -0.636 -0.377 1.00 15.00 C ATOM 201 C ARG A 11 5.746 -0.655 1.089 1.00 15.00 C ATOM 202 O ARG A 11 6.907 -0.674 1.427 1.00 15.00 O ATOM 203 CB ARG A 11 4.890 0.752 -0.857 1.00 15.00 C ATOM 204 CG ARG A 11 4.367 1.617 0.283 1.00 15.00 C ATOM 205 CD ARG A 11 5.412 2.666 0.659 1.00 15.00 C ATOM 206 NE ARG A 11 6.675 1.921 0.885 1.00 15.00 N ATOM 207 CZ ARG A 11 7.384 2.135 1.961 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.794 2.328 3.108 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.688 2.154 1.887 1.00 15.00 N ATOM 0 H ARG A 11 3.336 -1.236 -0.020 1.00 15.00 H new ATOM 0 HA ARG A 11 6.227 -0.961 -0.930 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.725 1.259 -1.341 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.109 0.635 -1.609 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.439 2.105 -0.015 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.136 0.995 1.147 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.530 3.402 -0.136 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.114 3.210 1.555 1.00 15.00 H new ATOM 0 HE ARG A 11 6.991 1.238 0.197 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.776 2.312 3.167 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.351 2.495 3.946 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.150 2.002 0.991 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.244 2.321 2.726 1.00 15.00 H new ATOM 223 N MET A 12 4.780 -0.681 1.953 1.00 15.00 N ATOM 224 CA MET A 12 5.086 -0.736 3.412 1.00 15.00 C ATOM 225 C MET A 12 4.908 -2.174 3.872 1.00 15.00 C ATOM 226 O MET A 12 5.649 -2.672 4.695 1.00 15.00 O ATOM 227 CB MET A 12 4.112 0.204 4.124 1.00 15.00 C ATOM 228 CG MET A 12 2.782 0.222 3.406 1.00 15.00 C ATOM 229 SD MET A 12 1.458 0.583 4.588 1.00 15.00 S ATOM 230 CE MET A 12 1.926 2.297 4.934 1.00 15.00 C ATOM 0 H MET A 12 3.788 -0.667 1.718 1.00 15.00 H new ATOM 0 HA MET A 12 6.106 -0.423 3.635 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.972 -0.119 5.155 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.528 1.211 4.159 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.794 0.974 2.617 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.603 -0.741 2.927 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.101 2.806 5.433 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.805 2.311 5.579 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.154 2.808 3.999 1.00 15.00 H new ATOM 240 N LYS A 13 3.964 -2.866 3.290 1.00 15.00 N ATOM 241 CA LYS A 13 3.783 -4.296 3.635 1.00 15.00 C ATOM 242 C LYS A 13 4.951 -5.052 3.006 1.00 15.00 C ATOM 243 O LYS A 13 5.237 -6.189 3.326 1.00 15.00 O ATOM 244 CB LYS A 13 2.468 -4.718 2.988 1.00 15.00 C ATOM 245 CG LYS A 13 1.371 -3.665 3.192 1.00 15.00 C ATOM 246 CD LYS A 13 1.423 -3.026 4.586 1.00 15.00 C ATOM 247 CE LYS A 13 0.646 -3.896 5.577 1.00 15.00 C ATOM 248 NZ LYS A 13 1.518 -3.979 6.783 1.00 15.00 N ATOM 0 H LYS A 13 3.315 -2.499 2.594 1.00 15.00 H new ATOM 0 HA LYS A 13 3.758 -4.490 4.707 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.623 -4.880 1.921 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.143 -5.669 3.411 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.473 -2.887 2.435 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.395 -4.128 3.044 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.458 -2.922 4.911 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.996 -2.023 4.554 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.320 -3.453 5.818 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.449 -4.885 5.164 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.960 -4.318 7.592 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.300 -4.640 6.601 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.903 -3.037 6.998 1.00 15.00 H new ATOM 262 N PHE A 14 5.633 -4.383 2.113 1.00 15.00 N ATOM 263 CA PHE A 14 6.806 -4.968 1.427 1.00 15.00 C ATOM 264 C PHE A 14 7.984 -4.986 2.396 1.00 15.00 C ATOM 265 O PHE A 14 8.965 -5.674 2.193 1.00 15.00 O ATOM 266 CB PHE A 14 7.064 -4.002 0.265 1.00 15.00 C ATOM 267 CG PHE A 14 7.194 -4.779 -1.023 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.160 -5.628 -1.436 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.348 -4.650 -1.805 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.281 -6.349 -2.631 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.468 -5.370 -3.000 1.00 15.00 C ATOM 272 CZ PHE A 14 7.434 -6.219 -3.413 1.00 15.00 C ATOM 0 H PHE A 14 5.413 -3.429 1.828 1.00 15.00 H new ATOM 0 HA PHE A 14 6.657 -5.991 1.083 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.247 -3.285 0.187 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.974 -3.430 0.450 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.269 -5.727 -0.833 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.146 -3.995 -1.487 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.484 -7.005 -2.949 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.358 -5.270 -3.603 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.526 -6.774 -4.335 1.00 15.00 H new ATOM 282 N LYS A 15 7.882 -4.231 3.457 1.00 15.00 N ATOM 283 CA LYS A 15 8.979 -4.196 4.460 1.00 15.00 C ATOM 284 C LYS A 15 8.387 -4.158 5.868 1.00 15.00 C ATOM 285 O LYS A 15 9.083 -3.957 6.844 1.00 15.00 O ATOM 286 CB LYS A 15 9.755 -2.911 4.171 1.00 15.00 C ATOM 287 CG LYS A 15 8.792 -1.724 4.060 1.00 15.00 C ATOM 288 CD LYS A 15 9.110 -0.927 2.794 1.00 15.00 C ATOM 289 CE LYS A 15 10.573 -0.468 2.818 1.00 15.00 C ATOM 290 NZ LYS A 15 11.184 -1.067 1.599 1.00 15.00 N ATOM 0 H LYS A 15 7.082 -3.636 3.671 1.00 15.00 H new ATOM 0 HA LYS A 15 9.623 -5.074 4.400 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.479 -2.728 4.965 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.319 -3.019 3.245 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.762 -2.079 4.030 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.883 -1.084 4.938 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.927 -1.541 1.912 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.450 -0.062 2.723 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.646 0.619 2.803 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.079 -0.809 3.721 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 12.209 -1.174 1.741 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.760 -2.000 1.421 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 11.010 -0.446 0.783 1.00 15.00 H new ATOM 304 N LYS A 16 7.100 -4.336 5.972 1.00 15.00 N ATOM 305 CA LYS A 16 6.435 -4.299 7.289 1.00 15.00 C ATOM 306 C LYS A 16 7.041 -5.342 8.234 1.00 15.00 C ATOM 307 O LYS A 16 7.874 -6.110 7.781 1.00 15.00 O ATOM 308 CB LYS A 16 4.964 -4.584 6.975 1.00 15.00 C ATOM 309 CG LYS A 16 4.815 -5.956 6.313 1.00 15.00 C ATOM 310 CD LYS A 16 5.091 -7.046 7.341 1.00 15.00 C ATOM 311 CE LYS A 16 4.043 -8.158 7.218 1.00 15.00 C ATOM 312 NZ LYS A 16 4.772 -9.307 6.612 1.00 15.00 N ATOM 313 OXT LYS A 16 6.662 -5.353 9.393 1.00 15.00 O ATOM 0 H LYS A 16 6.477 -4.508 5.183 1.00 15.00 H new ATOM 0 HA LYS A 16 6.558 -3.346 7.803 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.377 -4.550 7.893 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.570 -3.811 6.316 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.810 -6.069 5.908 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.508 -6.046 5.476 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.089 -7.457 7.189 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.070 -6.624 8.346 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.630 -8.421 8.192 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.207 -7.846 6.592 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.120 -10.109 6.496 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.148 -9.029 5.683 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 5.558 -9.586 7.234 1.00 15.00 H new