USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 189 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= -1.23 (180deg=-2.09!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -6.743 12.818 -4.428 1.00 0.00 N ATOM 72 CA VAL A 4 -5.439 12.213 -4.038 1.00 0.00 C ATOM 73 C VAL A 4 -5.666 11.193 -2.925 1.00 0.00 C ATOM 74 O VAL A 4 -4.965 10.206 -2.818 1.00 0.00 O ATOM 75 CB VAL A 4 -4.495 13.310 -3.541 1.00 0.00 C ATOM 76 CG1 VAL A 4 -4.307 14.357 -4.640 1.00 0.00 C ATOM 77 CG2 VAL A 4 -5.096 13.974 -2.302 1.00 0.00 C ATOM 0 HA VAL A 4 -4.995 11.717 -4.901 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.529 12.872 -3.288 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.635 15.139 -4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.880 13.884 -5.524 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -5.272 14.796 -4.893 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.425 14.756 -1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.061 14.412 -2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.231 13.228 -1.519 1.00 0.00 H new ATOM 87 N PHE A 5 -6.641 11.425 -2.098 1.00 0.00 N ATOM 88 CA PHE A 5 -6.925 10.474 -0.987 1.00 0.00 C ATOM 89 C PHE A 5 -7.296 9.112 -1.566 1.00 0.00 C ATOM 90 O PHE A 5 -7.072 8.085 -0.956 1.00 0.00 O ATOM 91 CB PHE A 5 -8.083 11.005 -0.139 1.00 0.00 C ATOM 92 CG PHE A 5 -7.896 10.572 1.295 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.772 10.998 2.014 1.00 0.00 C ATOM 94 CD2 PHE A 5 -8.847 9.747 1.907 1.00 0.00 C ATOM 95 CE1 PHE A 5 -6.600 10.597 3.344 1.00 0.00 C ATOM 96 CE2 PHE A 5 -8.675 9.347 3.237 1.00 0.00 C ATOM 97 CZ PHE A 5 -7.551 9.772 3.956 1.00 0.00 C ATOM 0 H PHE A 5 -7.258 12.236 -2.142 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.038 10.372 -0.361 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.123 12.093 -0.199 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.031 10.629 -0.523 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.039 11.635 1.543 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.714 9.419 1.353 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.733 10.924 3.898 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.409 8.711 3.709 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.418 9.463 4.982 1.00 0.00 H new ATOM 107 N LYS A 6 -7.856 9.095 -2.739 1.00 0.00 N ATOM 108 CA LYS A 6 -8.236 7.795 -3.355 1.00 0.00 C ATOM 109 C LYS A 6 -6.999 6.916 -3.461 1.00 0.00 C ATOM 110 O LYS A 6 -7.052 5.719 -3.256 1.00 0.00 O ATOM 111 CB LYS A 6 -8.827 8.032 -4.746 1.00 0.00 C ATOM 112 CG LYS A 6 -9.834 6.926 -5.068 1.00 0.00 C ATOM 113 CD LYS A 6 -10.555 7.257 -6.377 1.00 0.00 C ATOM 114 CE LYS A 6 -11.134 5.975 -6.978 1.00 0.00 C ATOM 115 NZ LYS A 6 -10.234 5.483 -8.059 1.00 0.00 N ATOM 0 H LYS A 6 -8.067 9.922 -3.298 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.984 7.301 -2.735 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.316 9.006 -4.784 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.033 8.044 -5.493 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.322 5.968 -5.155 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.556 6.830 -4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.352 7.978 -6.194 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.862 7.720 -7.079 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.241 5.214 -6.205 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.130 6.166 -7.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.627 4.611 -8.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.154 6.208 -8.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.292 5.286 -7.664 1.00 0.00 H new ATOM 129 N LYS A 7 -5.882 7.502 -3.758 1.00 0.00 N ATOM 130 CA LYS A 7 -4.634 6.703 -3.854 1.00 0.00 C ATOM 131 C LYS A 7 -4.264 6.237 -2.455 1.00 0.00 C ATOM 132 O LYS A 7 -3.723 5.166 -2.260 1.00 0.00 O ATOM 133 CB LYS A 7 -3.508 7.557 -4.440 1.00 0.00 C ATOM 134 CG LYS A 7 -3.852 7.936 -5.882 1.00 0.00 C ATOM 135 CD LYS A 7 -2.799 8.905 -6.422 1.00 0.00 C ATOM 136 CE LYS A 7 -1.601 8.116 -6.951 1.00 0.00 C ATOM 137 NZ LYS A 7 -1.125 8.728 -8.224 1.00 0.00 N ATOM 0 H LYS A 7 -5.776 8.500 -3.939 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.785 5.844 -4.508 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.369 8.456 -3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.568 7.007 -4.412 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.891 7.042 -6.504 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.839 8.396 -5.922 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.226 9.515 -7.218 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.479 9.587 -5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.799 8.115 -6.213 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.882 7.076 -7.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.310 8.191 -8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.891 8.707 -8.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.841 9.713 -8.051 1.00 0.00 H new ATOM 151 N ILE A 8 -4.585 7.028 -1.479 1.00 0.00 N ATOM 152 CA ILE A 8 -4.294 6.641 -0.077 1.00 0.00 C ATOM 153 C ILE A 8 -5.296 5.569 0.325 1.00 0.00 C ATOM 154 O ILE A 8 -5.006 4.671 1.090 1.00 0.00 O ATOM 155 CB ILE A 8 -4.445 7.858 0.838 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.246 8.791 0.640 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.501 7.399 2.296 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.225 9.841 1.752 1.00 0.00 C ATOM 0 H ILE A 8 -5.040 7.934 -1.592 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.275 6.265 0.012 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.365 8.388 0.592 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.320 8.217 0.651 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.308 9.278 -0.333 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.609 8.267 2.947 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.353 6.733 2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.582 6.870 2.546 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.372 10.504 1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.146 10.423 1.720 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.142 9.345 2.719 1.00 0.00 H new ATOM 170 N GLU A 9 -6.480 5.667 -0.202 1.00 0.00 N ATOM 171 CA GLU A 9 -7.534 4.666 0.120 1.00 0.00 C ATOM 172 C GLU A 9 -7.130 3.311 -0.450 1.00 0.00 C ATOM 173 O GLU A 9 -7.264 2.286 0.189 1.00 0.00 O ATOM 174 CB GLU A 9 -8.864 5.105 -0.496 1.00 0.00 C ATOM 175 CG GLU A 9 -10.001 4.827 0.489 1.00 0.00 C ATOM 176 CD GLU A 9 -9.813 5.686 1.741 1.00 0.00 C ATOM 177 OE1 GLU A 9 -9.171 6.718 1.637 1.00 0.00 O ATOM 178 OE2 GLU A 9 -10.314 5.297 2.783 1.00 0.00 O ATOM 0 H GLU A 9 -6.767 6.403 -0.847 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.647 4.589 1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.831 6.167 -0.739 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.039 4.570 -1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.962 5.049 0.024 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.013 3.771 0.758 1.00 0.00 H new ATOM 185 N LYS A 10 -6.631 3.304 -1.649 1.00 0.00 N ATOM 186 CA LYS A 10 -6.208 2.021 -2.276 1.00 0.00 C ATOM 187 C LYS A 10 -4.953 1.506 -1.575 1.00 0.00 C ATOM 188 O LYS A 10 -4.643 0.333 -1.614 1.00 0.00 O ATOM 189 CB LYS A 10 -5.912 2.248 -3.760 1.00 0.00 C ATOM 190 CG LYS A 10 -6.316 1.005 -4.556 1.00 0.00 C ATOM 191 CD LYS A 10 -5.615 1.019 -5.916 1.00 0.00 C ATOM 192 CE LYS A 10 -5.089 -0.382 -6.234 1.00 0.00 C ATOM 193 NZ LYS A 10 -5.782 -0.911 -7.443 1.00 0.00 N ATOM 0 H LYS A 10 -6.496 4.134 -2.227 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.007 1.286 -2.178 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.459 3.119 -4.122 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.852 2.456 -3.903 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.046 0.104 -4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.397 0.983 -4.693 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.309 1.343 -6.691 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.792 1.734 -5.906 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.013 -0.348 -6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.257 -1.046 -5.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.424 -1.863 -7.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.805 -0.958 -7.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.600 -0.281 -8.251 1.00 0.00 H new ATOM 207 N LYS A 11 -4.230 2.377 -0.929 1.00 0.00 N ATOM 208 CA LYS A 11 -2.996 1.943 -0.217 1.00 0.00 C ATOM 209 C LYS A 11 -3.390 1.229 1.073 1.00 0.00 C ATOM 210 O LYS A 11 -2.689 0.366 1.562 1.00 0.00 O ATOM 211 CB LYS A 11 -2.136 3.165 0.114 1.00 0.00 C ATOM 212 CG LYS A 11 -0.737 2.980 -0.478 1.00 0.00 C ATOM 213 CD LYS A 11 0.071 4.265 -0.286 1.00 0.00 C ATOM 214 CE LYS A 11 1.251 4.276 -1.259 1.00 0.00 C ATOM 215 NZ LYS A 11 2.517 4.037 -0.508 1.00 0.00 N ATOM 0 H LYS A 11 -4.441 3.373 -0.863 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.425 1.266 -0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.597 4.067 -0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.071 3.295 1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.233 2.144 0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.808 2.737 -1.538 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.563 5.135 -0.457 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.432 4.330 0.740 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.116 3.507 -2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.299 5.233 -1.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.320 4.044 -1.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.646 4.786 0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.469 3.114 -0.032 1.00 0.00 H new ATOM 229 N TRP A 12 -4.515 1.582 1.622 1.00 0.00 N ATOM 230 CA TRP A 12 -4.969 0.926 2.879 1.00 0.00 C ATOM 231 C TRP A 12 -5.709 -0.362 2.532 1.00 0.00 C ATOM 232 O TRP A 12 -5.374 -1.433 2.998 1.00 0.00 O ATOM 233 CB TRP A 12 -5.906 1.868 3.639 1.00 0.00 C ATOM 234 CG TRP A 12 -5.739 1.656 5.110 1.00 0.00 C ATOM 235 CD1 TRP A 12 -6.007 0.503 5.765 1.00 0.00 C ATOM 236 CD2 TRP A 12 -5.273 2.601 6.117 1.00 0.00 C ATOM 237 NE1 TRP A 12 -5.735 0.680 7.110 1.00 0.00 N ATOM 238 CE2 TRP A 12 -5.281 1.956 7.377 1.00 0.00 C ATOM 239 CE3 TRP A 12 -4.849 3.941 6.061 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -4.882 2.617 8.539 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -4.447 4.609 7.229 1.00 0.00 C ATOM 242 CH2 TRP A 12 -4.464 3.947 8.466 1.00 0.00 C ATOM 0 H TRP A 12 -5.142 2.298 1.255 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.107 0.696 3.505 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.684 2.904 3.382 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.940 1.682 3.349 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.373 -0.407 5.312 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.855 -0.044 7.818 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.833 4.459 5.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -4.896 2.103 9.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.123 5.638 7.175 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.154 4.466 9.361 1.00 0.00 H new ATOM 253 N LYS A 13 -6.711 -0.261 1.712 1.00 0.00 N ATOM 254 CA LYS A 13 -7.486 -1.472 1.321 1.00 0.00 C ATOM 255 C LYS A 13 -6.547 -2.485 0.670 1.00 0.00 C ATOM 256 O LYS A 13 -6.789 -3.676 0.688 1.00 0.00 O ATOM 257 CB LYS A 13 -8.582 -1.080 0.328 1.00 0.00 C ATOM 258 CG LYS A 13 -9.353 -2.329 -0.102 1.00 0.00 C ATOM 259 CD LYS A 13 -10.575 -2.511 0.800 1.00 0.00 C ATOM 260 CE LYS A 13 -10.132 -3.069 2.154 1.00 0.00 C ATOM 261 NZ LYS A 13 -9.131 -4.153 1.942 1.00 0.00 N ATOM 0 H LYS A 13 -7.031 0.611 1.292 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.942 -1.914 2.207 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.261 -0.360 0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.142 -0.594 -0.543 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.666 -2.236 -1.142 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.709 -3.206 -0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.084 -1.557 0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.288 -3.189 0.331 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.700 -2.275 2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.993 -3.456 2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.044 -4.720 2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.441 -4.763 1.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.208 -3.733 1.709 1.00 0.00 H new ATOM 275 N VAL A 14 -5.472 -2.022 0.102 1.00 0.00 N ATOM 276 CA VAL A 14 -4.507 -2.955 -0.543 1.00 0.00 C ATOM 277 C VAL A 14 -3.550 -3.493 0.517 1.00 0.00 C ATOM 278 O VAL A 14 -3.104 -4.621 0.456 1.00 0.00 O ATOM 279 CB VAL A 14 -3.716 -2.217 -1.624 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.727 -1.253 -0.966 1.00 0.00 C ATOM 281 CG2 VAL A 14 -2.946 -3.230 -2.474 1.00 0.00 C ATOM 0 H VAL A 14 -5.218 -1.035 0.056 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.049 -3.781 -1.003 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.404 -1.657 -2.257 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.164 -0.727 -1.737 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.272 -0.530 -0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.039 -1.813 -0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.382 -2.704 -3.245 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.259 -3.790 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.648 -3.919 -2.944 1.00 0.00 H new ATOM 291 N PHE A 15 -3.236 -2.689 1.490 1.00 0.00 N ATOM 292 CA PHE A 15 -2.312 -3.141 2.565 1.00 0.00 C ATOM 293 C PHE A 15 -2.974 -4.265 3.360 1.00 0.00 C ATOM 294 O PHE A 15 -2.331 -5.205 3.784 1.00 0.00 O ATOM 295 CB PHE A 15 -1.996 -1.970 3.497 1.00 0.00 C ATOM 296 CG PHE A 15 -0.499 -1.829 3.638 1.00 0.00 C ATOM 297 CD1 PHE A 15 0.250 -1.258 2.602 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.139 -2.269 4.804 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.638 -1.128 2.732 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.527 -2.137 4.934 1.00 0.00 C ATOM 301 CZ PHE A 15 2.276 -1.568 3.898 1.00 0.00 C ATOM 0 H PHE A 15 -3.580 -1.734 1.588 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.386 -3.505 2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.423 -1.049 3.099 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.450 -2.136 4.474 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.243 -0.918 1.703 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.439 -2.710 5.603 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.216 -0.688 1.933 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.019 -2.474 5.834 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.347 -1.468 3.998 1.00 0.00 H new ATOM 311 N LYS A 16 -4.254 -4.172 3.557 1.00 0.00 N ATOM 312 CA LYS A 16 -4.972 -5.231 4.320 1.00 0.00 C ATOM 313 C LYS A 16 -4.881 -6.552 3.555 1.00 0.00 C ATOM 314 O LYS A 16 -4.994 -7.621 4.121 1.00 0.00 O ATOM 315 CB LYS A 16 -6.441 -4.836 4.487 1.00 0.00 C ATOM 316 CG LYS A 16 -6.604 -4.001 5.759 1.00 0.00 C ATOM 317 CD LYS A 16 -8.071 -3.600 5.925 1.00 0.00 C ATOM 318 CE LYS A 16 -8.299 -3.066 7.339 1.00 0.00 C ATOM 319 NZ LYS A 16 -9.000 -1.753 7.267 1.00 0.00 N ATOM 0 H LYS A 16 -4.839 -3.407 3.223 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.516 -5.346 5.304 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.776 -4.267 3.620 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.064 -5.728 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.272 -4.572 6.626 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.977 -3.111 5.705 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.336 -2.839 5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.716 -4.459 5.741 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.892 -3.776 7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.345 -2.953 7.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.155 -1.389 8.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.418 -1.078 6.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.916 -1.874 6.791 1.00 0.00 H new ATOM 333 N LYS A 17 -4.673 -6.481 2.271 1.00 0.00 N ATOM 334 CA LYS A 17 -4.569 -7.728 1.462 1.00 0.00 C ATOM 335 C LYS A 17 -3.271 -8.448 1.813 1.00 0.00 C ATOM 336 O LYS A 17 -3.248 -9.640 2.047 1.00 0.00 O ATOM 337 CB LYS A 17 -4.568 -7.378 -0.028 1.00 0.00 C ATOM 338 CG LYS A 17 -5.525 -6.214 -0.287 1.00 0.00 C ATOM 339 CD LYS A 17 -6.860 -6.483 0.409 1.00 0.00 C ATOM 340 CE LYS A 17 -7.987 -6.479 -0.627 1.00 0.00 C ATOM 341 NZ LYS A 17 -8.571 -7.846 -0.731 1.00 0.00 N ATOM 0 H LYS A 17 -4.570 -5.613 1.745 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.420 -8.374 1.680 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.561 -7.111 -0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.869 -8.246 -0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.092 -5.285 0.082 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.681 -6.089 -1.359 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.827 -7.444 0.922 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.046 -5.723 1.167 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.757 -5.764 -0.339 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.603 -6.161 -1.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.337 -7.844 -1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.833 -8.517 -1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.951 -8.132 0.194 1.00 0.00 H new ATOM 355 N ILE A 18 -2.193 -7.727 1.850 1.00 0.00 N ATOM 356 CA ILE A 18 -0.884 -8.352 2.187 1.00 0.00 C ATOM 357 C ILE A 18 -0.856 -8.702 3.669 1.00 0.00 C ATOM 358 O ILE A 18 -0.171 -9.612 4.086 1.00 0.00 O ATOM 359 CB ILE A 18 0.251 -7.379 1.866 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.596 -8.087 2.050 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.176 -6.176 2.808 1.00 0.00 C ATOM 362 CD1 ILE A 18 2.467 -7.859 0.813 1.00 0.00 C ATOM 0 H ILE A 18 -2.158 -6.725 1.661 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.754 -9.259 1.597 1.00 0.00 H new ATOM 0 HB ILE A 18 0.156 -7.038 0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.101 -7.707 2.938 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.439 -9.154 2.205 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.985 -5.483 2.578 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.781 -5.671 2.678 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.270 -6.515 3.840 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.424 -8.363 0.944 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.963 -8.261 -0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.635 -6.790 0.678 1.00 0.00 H new ATOM 374 N GLU A 19 -1.600 -7.998 4.466 1.00 0.00 N ATOM 375 CA GLU A 19 -1.614 -8.309 5.918 1.00 0.00 C ATOM 376 C GLU A 19 -1.859 -9.805 6.093 1.00 0.00 C ATOM 377 O GLU A 19 -1.207 -10.469 6.874 1.00 0.00 O ATOM 378 CB GLU A 19 -2.731 -7.520 6.605 1.00 0.00 C ATOM 379 CG GLU A 19 -2.121 -6.555 7.625 1.00 0.00 C ATOM 380 CD GLU A 19 -2.655 -6.881 9.020 1.00 0.00 C ATOM 381 OE1 GLU A 19 -3.836 -7.169 9.129 1.00 0.00 O ATOM 382 OE2 GLU A 19 -1.875 -6.838 9.957 1.00 0.00 O ATOM 0 H GLU A 19 -2.198 -7.223 4.178 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.660 -8.032 6.367 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.308 -6.966 5.864 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.421 -8.203 7.101 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.034 -6.635 7.612 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.368 -5.527 7.361 1.00 0.00 H new ATOM 389 N LYS A 20 -2.785 -10.337 5.355 1.00 0.00 N ATOM 390 CA LYS A 20 -3.081 -11.793 5.456 1.00 0.00 C ATOM 391 C LYS A 20 -1.944 -12.581 4.809 1.00 0.00 C ATOM 392 O LYS A 20 -1.737 -13.743 5.094 1.00 0.00 O ATOM 393 CB LYS A 20 -4.394 -12.101 4.735 1.00 0.00 C ATOM 394 CG LYS A 20 -5.543 -11.360 5.421 1.00 0.00 C ATOM 395 CD LYS A 20 -6.699 -11.186 4.434 1.00 0.00 C ATOM 396 CE LYS A 20 -7.987 -10.882 5.203 1.00 0.00 C ATOM 397 NZ LYS A 20 -8.951 -10.188 4.304 1.00 0.00 N ATOM 0 H LYS A 20 -3.355 -9.826 4.681 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.173 -12.076 6.504 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.326 -11.799 3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.583 -13.174 4.745 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.878 -11.917 6.296 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.203 -10.387 5.774 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.478 -10.376 3.739 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.823 -12.091 3.840 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.425 -11.806 5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.767 -10.258 6.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.826 -9.981 4.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.532 -9.298 3.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.169 -10.799 3.491 1.00 0.00 H new ATOM 411 N ALA A 21 -1.205 -11.951 3.942 1.00 0.00 N ATOM 412 CA ALA A 21 -0.074 -12.654 3.275 1.00 0.00 C ATOM 413 C ALA A 21 1.227 -12.325 4.009 1.00 0.00 C ATOM 414 O ALA A 21 2.267 -12.889 3.733 1.00 0.00 O ATOM 415 CB ALA A 21 0.028 -12.191 1.821 1.00 0.00 C ATOM 0 H ALA A 21 -1.335 -10.978 3.665 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.246 -13.730 3.300 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.856 -12.705 1.333 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.901 -12.422 1.300 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.202 -11.115 1.793 1.00 0.00 H new