USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 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 1 ARG N :NH3+ -163:sc= -1.01 (180deg=-1.13) USER MOD Single : A 2 GLN : amide:sc= -0.161 K(o=-0.16,f=-2.8!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -1.74 K(o=-1.7,f=-3.7!) USER MOD Single : A 9 ASN : amide:sc= -0.962 X(o=-0.96,f=-0.64!) USER MOD Single : A 12 MET CE :methyl 165:sc= 0 (180deg=-0.22) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.27 (180deg=-0.692) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.036 9.119 -0.517 1.00 15.00 N ATOM 2 CA ARG A 1 -5.963 8.665 0.563 1.00 15.00 C ATOM 3 C ARG A 1 -6.191 7.154 0.472 1.00 15.00 C ATOM 4 O ARG A 1 -6.284 6.468 1.471 1.00 15.00 O ATOM 5 CB ARG A 1 -7.270 9.436 0.333 1.00 15.00 C ATOM 6 CG ARG A 1 -7.997 8.898 -0.906 1.00 15.00 C ATOM 7 CD ARG A 1 -9.154 9.835 -1.264 1.00 15.00 C ATOM 8 NE ARG A 1 -10.268 9.439 -0.358 1.00 15.00 N ATOM 9 CZ ARG A 1 -11.457 9.949 -0.527 1.00 15.00 C ATOM 10 NH1 ARG A 1 -11.692 11.184 -0.176 1.00 15.00 N ATOM 11 NH2 ARG A 1 -12.409 9.223 -1.046 1.00 15.00 N ATOM 0 H1 ARG A 1 -4.665 10.062 -0.282 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.247 8.447 -0.602 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.551 9.165 -1.420 1.00 15.00 H new ATOM 0 HA ARG A 1 -5.558 8.858 1.556 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -7.913 9.344 1.208 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.056 10.497 0.205 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -7.304 8.822 -1.744 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -8.374 7.894 -0.712 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -8.877 10.879 -1.115 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -9.439 9.727 -2.310 1.00 15.00 H new ATOM 0 HE ARG A 1 -10.102 8.770 0.394 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -10.946 11.749 0.230 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -12.621 11.584 -0.308 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -12.223 8.258 -1.319 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -13.339 9.621 -1.179 1.00 15.00 H new ATOM 27 N GLN A 2 -6.284 6.632 -0.719 1.00 15.00 N ATOM 28 CA GLN A 2 -6.506 5.176 -0.882 1.00 15.00 C ATOM 29 C GLN A 2 -5.638 4.615 -2.001 1.00 15.00 C ATOM 30 O GLN A 2 -5.160 3.507 -1.914 1.00 15.00 O ATOM 31 CB GLN A 2 -7.969 5.038 -1.238 1.00 15.00 C ATOM 32 CG GLN A 2 -8.820 5.203 0.018 1.00 15.00 C ATOM 33 CD GLN A 2 -10.171 4.511 -0.181 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.355 3.768 -1.126 1.00 15.00 O ATOM 35 NE2 GLN A 2 -11.132 4.725 0.676 1.00 15.00 N ATOM 0 H GLN A 2 -6.215 7.158 -1.590 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.245 4.626 0.022 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.246 5.789 -1.978 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.153 4.063 -1.689 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.304 4.775 0.878 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.970 6.261 0.231 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.979 5.348 1.469 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -12.036 4.269 0.553 1.00 15.00 H new ATOM 44 N ILE A 3 -5.418 5.355 -3.054 1.00 15.00 N ATOM 45 CA ILE A 3 -4.565 4.830 -4.141 1.00 15.00 C ATOM 46 C ILE A 3 -3.299 4.242 -3.513 1.00 15.00 C ATOM 47 O ILE A 3 -2.784 3.229 -3.943 1.00 15.00 O ATOM 48 CB ILE A 3 -4.265 6.021 -5.058 1.00 15.00 C ATOM 49 CG1 ILE A 3 -3.361 7.025 -4.336 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.572 6.700 -5.492 1.00 15.00 C ATOM 51 CD1 ILE A 3 -4.099 7.746 -3.200 1.00 15.00 C ATOM 0 H ILE A 3 -5.792 6.292 -3.202 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.037 4.037 -4.721 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.749 5.659 -5.947 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -2.492 6.506 -3.932 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -2.990 7.759 -5.051 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.345 7.544 -6.143 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -6.193 5.984 -6.030 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.108 7.055 -4.611 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.422 8.449 -2.714 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -4.953 8.287 -3.607 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -4.447 7.015 -2.471 1.00 15.00 H new ATOM 63 N LYS A 4 -2.829 4.860 -2.459 1.00 15.00 N ATOM 64 CA LYS A 4 -1.641 4.339 -1.750 1.00 15.00 C ATOM 65 C LYS A 4 -1.996 3.020 -1.095 1.00 15.00 C ATOM 66 O LYS A 4 -1.210 2.106 -1.055 1.00 15.00 O ATOM 67 CB LYS A 4 -1.328 5.376 -0.673 1.00 15.00 C ATOM 68 CG LYS A 4 -0.362 6.402 -1.228 1.00 15.00 C ATOM 69 CD LYS A 4 -1.116 7.301 -2.184 1.00 15.00 C ATOM 70 CE LYS A 4 -0.388 8.639 -2.327 1.00 15.00 C ATOM 71 NZ LYS A 4 0.507 8.465 -3.505 1.00 15.00 N ATOM 0 H LYS A 4 -3.228 5.711 -2.062 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.795 4.176 -2.418 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.246 5.864 -0.345 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.896 4.889 0.201 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.074 6.989 -0.419 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.462 5.908 -1.743 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.203 6.819 -3.158 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.129 7.466 -1.818 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.092 9.457 -2.483 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.183 8.876 -1.429 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 1.041 9.342 -3.668 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 1.170 7.684 -3.325 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.065 8.247 -4.346 1.00 15.00 H new ATOM 85 N ILE A 5 -3.189 2.912 -0.593 1.00 15.00 N ATOM 86 CA ILE A 5 -3.621 1.649 0.053 1.00 15.00 C ATOM 87 C ILE A 5 -3.323 0.506 -0.900 1.00 15.00 C ATOM 88 O ILE A 5 -3.025 -0.604 -0.509 1.00 15.00 O ATOM 89 CB ILE A 5 -5.116 1.835 0.250 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.367 2.774 1.435 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.781 0.483 0.531 1.00 15.00 C ATOM 92 CD1 ILE A 5 -4.190 3.742 1.653 1.00 15.00 C ATOM 0 H ILE A 5 -3.890 3.653 -0.603 1.00 15.00 H new ATOM 0 HA ILE A 5 -3.120 1.426 0.995 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.540 2.265 -0.657 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -6.280 3.344 1.261 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.526 2.185 2.338 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.852 0.627 0.671 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.612 -0.188 -0.311 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -5.352 0.047 1.434 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -4.405 4.391 2.502 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.283 3.172 1.853 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -4.048 4.349 0.759 1.00 15.00 H new ATOM 104 N PHE A 6 -3.378 0.808 -2.162 1.00 15.00 N ATOM 105 CA PHE A 6 -3.068 -0.222 -3.190 1.00 15.00 C ATOM 106 C PHE A 6 -1.550 -0.384 -3.265 1.00 15.00 C ATOM 107 O PHE A 6 -1.035 -1.473 -3.407 1.00 15.00 O ATOM 108 CB PHE A 6 -3.627 0.329 -4.503 1.00 15.00 C ATOM 109 CG PHE A 6 -4.791 -0.522 -4.955 1.00 15.00 C ATOM 110 CD1 PHE A 6 -4.557 -1.749 -5.588 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.103 -0.083 -4.743 1.00 15.00 C ATOM 112 CE1 PHE A 6 -5.636 -2.536 -6.009 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.181 -0.871 -5.163 1.00 15.00 C ATOM 114 CZ PHE A 6 -6.947 -2.098 -5.796 1.00 15.00 C ATOM 0 H PHE A 6 -3.625 1.727 -2.530 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.500 -1.197 -2.967 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -3.949 1.362 -4.368 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -2.850 0.335 -5.267 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -3.545 -2.088 -5.751 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.284 0.864 -4.255 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -5.456 -3.482 -6.498 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.193 -0.533 -4.999 1.00 15.00 H new ATOM 0 HZ PHE A 6 -7.779 -2.706 -6.120 1.00 15.00 H new ATOM 124 N PHE A 7 -0.835 0.703 -3.141 1.00 15.00 N ATOM 125 CA PHE A 7 0.655 0.645 -3.169 1.00 15.00 C ATOM 126 C PHE A 7 1.158 0.337 -1.764 1.00 15.00 C ATOM 127 O PHE A 7 2.035 -0.476 -1.572 1.00 15.00 O ATOM 128 CB PHE A 7 1.093 2.045 -3.598 1.00 15.00 C ATOM 129 CG PHE A 7 2.180 1.939 -4.641 1.00 15.00 C ATOM 130 CD1 PHE A 7 1.900 1.373 -5.890 1.00 15.00 C ATOM 131 CD2 PHE A 7 3.469 2.408 -4.358 1.00 15.00 C ATOM 132 CE1 PHE A 7 2.908 1.276 -6.857 1.00 15.00 C ATOM 133 CE2 PHE A 7 4.477 2.310 -5.325 1.00 15.00 C ATOM 134 CZ PHE A 7 4.197 1.744 -6.575 1.00 15.00 C ATOM 0 H PHE A 7 -1.225 1.638 -3.020 1.00 15.00 H new ATOM 0 HA PHE A 7 1.044 -0.121 -3.840 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.242 2.596 -3.999 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.456 2.604 -2.735 1.00 15.00 H new ATOM 0 HD1 PHE A 7 0.906 1.011 -6.108 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.685 2.845 -3.394 1.00 15.00 H new ATOM 0 HE1 PHE A 7 2.691 0.840 -7.821 1.00 15.00 H new ATOM 0 HE2 PHE A 7 5.471 2.671 -5.107 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.975 1.669 -7.321 1.00 15.00 H new ATOM 144 N GLN A 8 0.582 0.968 -0.779 1.00 15.00 N ATOM 145 CA GLN A 8 0.985 0.700 0.628 1.00 15.00 C ATOM 146 C GLN A 8 0.920 -0.796 0.878 1.00 15.00 C ATOM 147 O GLN A 8 1.777 -1.373 1.503 1.00 15.00 O ATOM 148 CB GLN A 8 -0.044 1.437 1.477 1.00 15.00 C ATOM 149 CG GLN A 8 0.209 2.940 1.354 1.00 15.00 C ATOM 150 CD GLN A 8 -0.508 3.677 2.486 1.00 15.00 C ATOM 151 OE1 GLN A 8 -1.459 3.173 3.050 1.00 15.00 O ATOM 152 NE2 GLN A 8 -0.087 4.859 2.847 1.00 15.00 N ATOM 0 H GLN A 8 -0.156 1.663 -0.890 1.00 15.00 H new ATOM 0 HA GLN A 8 1.998 1.030 0.857 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -1.053 1.195 1.144 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.031 1.125 2.519 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.279 3.143 1.395 1.00 15.00 H new ATOM 0 HG3 GLN A 8 -0.147 3.301 0.389 1.00 15.00 H new ATOM 0 HE21 GLN A 8 0.711 5.283 2.374 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -0.556 5.359 3.602 1.00 15.00 H new ATOM 161 N ASN A 9 -0.076 -1.436 0.345 1.00 15.00 N ATOM 162 CA ASN A 9 -0.190 -2.904 0.512 1.00 15.00 C ATOM 163 C ASN A 9 1.012 -3.587 -0.144 1.00 15.00 C ATOM 164 O ASN A 9 1.234 -4.772 0.013 1.00 15.00 O ATOM 165 CB ASN A 9 -1.472 -3.277 -0.222 1.00 15.00 C ATOM 166 CG ASN A 9 -1.852 -4.722 0.107 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.106 -5.638 -0.179 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.988 -4.967 0.701 1.00 15.00 N ATOM 0 H ASN A 9 -0.820 -1.003 -0.202 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.211 -3.210 1.558 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.278 -2.603 0.069 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.333 -3.163 -1.297 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -3.250 -5.927 0.925 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.614 -4.198 0.941 1.00 15.00 H new ATOM 175 N ARG A 10 1.778 -2.839 -0.892 1.00 15.00 N ATOM 176 CA ARG A 10 2.958 -3.418 -1.585 1.00 15.00 C ATOM 177 C ARG A 10 4.186 -2.517 -1.410 1.00 15.00 C ATOM 178 O ARG A 10 5.210 -2.734 -2.029 1.00 15.00 O ATOM 179 CB ARG A 10 2.575 -3.491 -3.072 1.00 15.00 C ATOM 180 CG ARG A 10 1.185 -2.902 -3.288 1.00 15.00 C ATOM 181 CD ARG A 10 0.816 -2.977 -4.775 1.00 15.00 C ATOM 182 NE ARG A 10 -0.082 -4.154 -4.919 1.00 15.00 N ATOM 183 CZ ARG A 10 0.198 -5.288 -4.330 1.00 15.00 C ATOM 184 NH1 ARG A 10 1.186 -6.022 -4.765 1.00 15.00 N ATOM 185 NH2 ARG A 10 -0.510 -5.686 -3.308 1.00 15.00 N ATOM 0 H ARG A 10 1.633 -1.842 -1.052 1.00 15.00 H new ATOM 0 HA ARG A 10 3.213 -4.396 -1.178 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.306 -2.946 -3.670 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.595 -4.527 -3.410 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.452 -3.448 -2.694 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.162 -1.866 -2.950 1.00 15.00 H new ATOM 0 HD2 ARG A 10 0.317 -2.064 -5.099 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.707 -3.089 -5.392 1.00 15.00 H new ATOM 0 HE ARG A 10 -0.927 -4.076 -5.484 1.00 15.00 H new ATOM 0 HH11 ARG A 10 1.739 -5.711 -5.564 1.00 15.00 H new ATOM 0 HH12 ARG A 10 1.405 -6.906 -4.306 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -1.282 -5.113 -2.968 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -0.291 -6.570 -2.849 1.00 15.00 H new ATOM 199 N ARG A 11 4.100 -1.503 -0.586 1.00 15.00 N ATOM 200 CA ARG A 11 5.268 -0.606 -0.403 1.00 15.00 C ATOM 201 C ARG A 11 5.676 -0.593 1.060 1.00 15.00 C ATOM 202 O ARG A 11 6.839 -0.550 1.391 1.00 15.00 O ATOM 203 CB ARG A 11 4.784 0.767 -0.894 1.00 15.00 C ATOM 204 CG ARG A 11 4.039 1.549 0.181 1.00 15.00 C ATOM 205 CD ARG A 11 4.815 2.819 0.516 1.00 15.00 C ATOM 206 NE ARG A 11 6.122 2.351 1.029 1.00 15.00 N ATOM 207 CZ ARG A 11 6.666 2.931 2.064 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.758 4.232 2.107 1.00 15.00 N ATOM 209 NH2 ARG A 11 7.114 2.213 3.055 1.00 15.00 N ATOM 0 H ARG A 11 3.274 -1.263 -0.038 1.00 15.00 H new ATOM 0 HA ARG A 11 6.153 -0.922 -0.955 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.641 1.349 -1.233 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.131 0.630 -1.756 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.038 1.803 -0.167 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.920 0.936 1.075 1.00 15.00 H new ATOM 0 HD2 ARG A 11 4.940 3.448 -0.365 1.00 15.00 H new ATOM 0 HD3 ARG A 11 4.290 3.416 1.262 1.00 15.00 H new ATOM 0 HE ARG A 11 6.599 1.573 0.573 1.00 15.00 H new ATOM 0 HH11 ARG A 11 6.405 4.794 1.332 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.183 4.687 2.915 1.00 15.00 H new ATOM 0 HH21 ARG A 11 7.040 1.196 3.023 1.00 15.00 H new ATOM 0 HH22 ARG A 11 7.539 2.668 3.863 1.00 15.00 H new ATOM 223 N MET A 12 4.721 -0.670 1.928 1.00 15.00 N ATOM 224 CA MET A 12 5.038 -0.707 3.383 1.00 15.00 C ATOM 225 C MET A 12 4.891 -2.145 3.854 1.00 15.00 C ATOM 226 O MET A 12 5.647 -2.621 4.676 1.00 15.00 O ATOM 227 CB MET A 12 4.051 0.220 4.092 1.00 15.00 C ATOM 228 CG MET A 12 2.710 0.183 3.394 1.00 15.00 C ATOM 229 SD MET A 12 1.393 0.497 4.595 1.00 15.00 S ATOM 230 CE MET A 12 1.826 2.217 4.957 1.00 15.00 C ATOM 0 H MET A 12 3.728 -0.709 1.699 1.00 15.00 H new ATOM 0 HA MET A 12 6.053 -0.373 3.599 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.937 -0.085 5.132 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.438 1.239 4.099 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.680 0.931 2.602 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.561 -0.788 2.921 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.996 2.700 5.472 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.712 2.243 5.591 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.031 2.744 4.025 1.00 15.00 H new ATOM 240 N LYS A 13 3.960 -2.864 3.280 1.00 15.00 N ATOM 241 CA LYS A 13 3.815 -4.295 3.633 1.00 15.00 C ATOM 242 C LYS A 13 4.996 -5.027 3.000 1.00 15.00 C ATOM 243 O LYS A 13 5.313 -6.153 3.325 1.00 15.00 O ATOM 244 CB LYS A 13 2.510 -4.758 2.995 1.00 15.00 C ATOM 245 CG LYS A 13 1.381 -3.736 3.193 1.00 15.00 C ATOM 246 CD LYS A 13 1.409 -3.097 4.588 1.00 15.00 C ATOM 247 CE LYS A 13 0.633 -3.979 5.569 1.00 15.00 C ATOM 248 NZ LYS A 13 1.675 -4.763 6.288 1.00 15.00 N ATOM 0 H LYS A 13 3.299 -2.517 2.585 1.00 15.00 H new ATOM 0 HA LYS A 13 3.800 -4.479 4.707 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.666 -4.924 1.929 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.214 -5.714 3.427 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.464 -2.955 2.437 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.420 -4.226 3.040 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.439 -2.979 4.925 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.969 -2.100 4.552 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.044 -3.377 6.261 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.063 -4.634 5.045 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.299 -5.082 7.204 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.943 -5.590 5.717 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.511 -4.165 6.446 1.00 15.00 H new ATOM 262 N PHE A 14 5.652 -4.350 2.092 1.00 15.00 N ATOM 263 CA PHE A 14 6.830 -4.913 1.398 1.00 15.00 C ATOM 264 C PHE A 14 8.021 -4.894 2.351 1.00 15.00 C ATOM 265 O PHE A 14 9.011 -5.567 2.143 1.00 15.00 O ATOM 266 CB PHE A 14 7.050 -3.955 0.222 1.00 15.00 C ATOM 267 CG PHE A 14 7.148 -4.741 -1.064 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.060 -5.508 -1.500 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.324 -4.703 -1.822 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.149 -6.236 -2.692 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.414 -5.432 -3.014 1.00 15.00 C ATOM 272 CZ PHE A 14 7.326 -6.199 -3.449 1.00 15.00 C ATOM 0 H PHE A 14 5.406 -3.404 1.801 1.00 15.00 H new ATOM 0 HA PHE A 14 6.701 -5.944 1.067 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.227 -3.243 0.162 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.961 -3.377 0.377 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.152 -5.538 -0.916 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.163 -4.111 -1.487 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.309 -6.826 -3.028 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.322 -5.403 -3.598 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.395 -6.762 -4.368 1.00 15.00 H new ATOM 282 N LYS A 15 7.917 -4.131 3.407 1.00 15.00 N ATOM 283 CA LYS A 15 9.027 -4.066 4.394 1.00 15.00 C ATOM 284 C LYS A 15 8.452 -4.019 5.809 1.00 15.00 C ATOM 285 O LYS A 15 9.156 -3.787 6.774 1.00 15.00 O ATOM 286 CB LYS A 15 9.786 -2.776 4.080 1.00 15.00 C ATOM 287 CG LYS A 15 8.810 -1.605 3.936 1.00 15.00 C ATOM 288 CD LYS A 15 9.119 -0.842 2.648 1.00 15.00 C ATOM 289 CE LYS A 15 10.574 -0.364 2.657 1.00 15.00 C ATOM 290 NZ LYS A 15 10.541 0.980 2.017 1.00 15.00 N ATOM 0 H LYS A 15 7.108 -3.550 3.626 1.00 15.00 H new ATOM 0 HA LYS A 15 9.682 -4.935 4.335 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.502 -2.565 4.874 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.357 -2.897 3.160 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.784 -1.973 3.917 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.894 -0.939 4.795 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.944 -1.484 1.785 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.448 0.012 2.552 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.965 -0.308 3.673 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.218 -1.049 2.105 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.503 1.374 1.986 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.171 0.894 1.049 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.926 1.612 2.568 1.00 15.00 H new ATOM 304 N LYS A 16 7.172 -4.227 5.930 1.00 15.00 N ATOM 305 CA LYS A 16 6.519 -4.188 7.253 1.00 15.00 C ATOM 306 C LYS A 16 7.176 -5.183 8.215 1.00 15.00 C ATOM 307 O LYS A 16 8.035 -5.929 7.771 1.00 15.00 O ATOM 308 CB LYS A 16 5.058 -4.541 6.958 1.00 15.00 C ATOM 309 CG LYS A 16 4.965 -5.919 6.298 1.00 15.00 C ATOM 310 CD LYS A 16 5.288 -6.996 7.324 1.00 15.00 C ATOM 311 CE LYS A 16 4.259 -8.125 7.234 1.00 15.00 C ATOM 312 NZ LYS A 16 4.365 -8.848 8.532 1.00 15.00 N ATOM 313 OXT LYS A 16 6.809 -5.183 9.378 1.00 15.00 O ATOM 0 H LYS A 16 6.545 -4.425 5.150 1.00 15.00 H new ATOM 0 HA LYS A 16 6.607 -3.220 7.746 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.482 -4.534 7.883 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.620 -3.787 6.304 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.964 -6.074 5.895 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.659 -5.980 5.460 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.289 -7.390 7.148 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.285 -6.568 8.327 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.254 -7.732 7.082 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.472 -8.787 6.395 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.688 -9.638 8.546 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.331 -9.217 8.646 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.150 -8.194 9.312 1.00 15.00 H new TER 327 LYS A 16