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+ 139:sc= -0.305 (180deg=-2.13!) USER MOD Single : A 2 GLN : amide:sc=-0.00901 X(o=-0.009,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -1.99 K(o=-2,f=-6.6!) USER MOD Single : A 9 ASN : amide:sc= -0.112 K(o=-0.11,f=-2.9!) USER MOD Single : A 12 MET CE :methyl -130:sc= -5.04! (180deg=-12.1!) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -1.04 (180deg=-1.56) 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 -6.399 7.238 3.209 1.00 15.00 N ATOM 2 CA ARG A 1 -6.497 7.321 1.721 1.00 15.00 C ATOM 3 C ARG A 1 -6.701 5.925 1.125 1.00 15.00 C ATOM 4 O ARG A 1 -7.099 5.003 1.809 1.00 15.00 O ATOM 5 CB ARG A 1 -5.166 7.924 1.258 1.00 15.00 C ATOM 6 CG ARG A 1 -4.007 7.023 1.685 1.00 15.00 C ATOM 7 CD ARG A 1 -2.765 7.880 1.937 1.00 15.00 C ATOM 8 NE ARG A 1 -2.502 8.572 0.644 1.00 15.00 N ATOM 9 CZ ARG A 1 -2.175 9.835 0.635 1.00 15.00 C ATOM 10 NH1 ARG A 1 -2.966 10.720 1.181 1.00 15.00 N ATOM 11 NH2 ARG A 1 -1.057 10.217 0.082 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.652 7.879 3.544 1.00 15.00 H new ATOM 0 H2 ARG A 1 -7.308 7.514 3.633 1.00 15.00 H new ATOM 0 H3 ARG A 1 -6.169 6.263 3.488 1.00 15.00 H new ATOM 0 HA ARG A 1 -7.343 7.927 1.399 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -5.167 8.040 0.174 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -5.040 8.919 1.685 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -4.273 6.473 2.588 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -3.802 6.284 0.911 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -2.937 8.597 2.740 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -1.916 7.265 2.235 1.00 15.00 H new ATOM 0 HE ARG A 1 -2.578 8.058 -0.234 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -3.840 10.424 1.615 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -2.709 11.707 1.173 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -0.437 9.528 -0.344 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -0.803 11.205 0.076 1.00 15.00 H new ATOM 27 N GLN A 2 -6.443 5.765 -0.146 1.00 15.00 N ATOM 28 CA GLN A 2 -6.632 4.440 -0.783 1.00 15.00 C ATOM 29 C GLN A 2 -5.619 4.213 -1.900 1.00 15.00 C ATOM 30 O GLN A 2 -4.860 3.269 -1.872 1.00 15.00 O ATOM 31 CB GLN A 2 -8.009 4.494 -1.378 1.00 15.00 C ATOM 32 CG GLN A 2 -9.053 4.185 -0.306 1.00 15.00 C ATOM 33 CD GLN A 2 -10.405 3.923 -0.972 1.00 15.00 C ATOM 34 OE1 GLN A 2 -11.054 2.936 -0.687 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.861 4.771 -1.853 1.00 15.00 N ATOM 0 H GLN A 2 -6.109 6.501 -0.768 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.502 3.634 -0.061 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.192 5.481 -1.802 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.090 3.776 -2.194 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.747 3.315 0.275 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -9.134 5.020 0.390 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.317 5.600 -2.093 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.762 4.605 -2.302 1.00 15.00 H new ATOM 44 N ILE A 3 -5.626 5.053 -2.904 1.00 15.00 N ATOM 45 CA ILE A 3 -4.677 4.875 -4.038 1.00 15.00 C ATOM 46 C ILE A 3 -3.331 4.377 -3.526 1.00 15.00 C ATOM 47 O ILE A 3 -2.781 3.415 -4.025 1.00 15.00 O ATOM 48 CB ILE A 3 -4.527 6.231 -4.711 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.645 7.350 -3.683 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.620 6.398 -5.768 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.614 8.432 -3.994 1.00 15.00 C ATOM 0 H ILE A 3 -6.251 5.855 -2.985 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.050 4.135 -4.746 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.545 6.284 -5.181 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.650 7.773 -3.702 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.484 6.956 -2.680 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.514 7.369 -6.251 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.528 5.609 -6.515 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.599 6.334 -5.292 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.696 9.234 -3.260 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.613 8.003 -3.953 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.796 8.832 -4.991 1.00 15.00 H new ATOM 63 N LYS A 4 -2.815 5.004 -2.507 1.00 15.00 N ATOM 64 CA LYS A 4 -1.533 4.542 -1.940 1.00 15.00 C ATOM 65 C LYS A 4 -1.775 3.231 -1.225 1.00 15.00 C ATOM 66 O LYS A 4 -0.995 2.313 -1.300 1.00 15.00 O ATOM 67 CB LYS A 4 -1.110 5.619 -0.947 1.00 15.00 C ATOM 68 CG LYS A 4 -0.328 6.689 -1.684 1.00 15.00 C ATOM 69 CD LYS A 4 -1.270 7.413 -2.625 1.00 15.00 C ATOM 70 CE LYS A 4 -0.657 8.753 -3.040 1.00 15.00 C ATOM 71 NZ LYS A 4 0.199 8.434 -4.218 1.00 15.00 N ATOM 0 H LYS A 4 -3.230 5.815 -2.047 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.764 4.386 -2.697 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.987 6.055 -0.469 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.499 5.183 -0.156 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.113 7.391 -0.976 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.494 6.240 -2.242 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.460 6.801 -3.507 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.231 7.577 -2.138 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.429 9.478 -3.297 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -0.070 9.187 -2.231 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.655 9.303 -4.561 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.929 7.747 -3.941 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.389 8.029 -4.975 1.00 15.00 H new ATOM 85 N ILE A 5 -2.880 3.135 -0.559 1.00 15.00 N ATOM 86 CA ILE A 5 -3.225 1.876 0.147 1.00 15.00 C ATOM 87 C ILE A 5 -3.155 0.738 -0.851 1.00 15.00 C ATOM 88 O ILE A 5 -2.845 -0.386 -0.519 1.00 15.00 O ATOM 89 CB ILE A 5 -4.657 2.092 0.629 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.735 3.387 1.456 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.093 0.906 1.491 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.397 3.662 2.151 1.00 15.00 C ATOM 0 H ILE A 5 -3.569 3.882 -0.470 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.558 1.635 0.975 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.319 2.175 -0.233 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.994 4.224 0.808 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.527 3.303 2.200 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.116 1.062 1.834 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.044 -0.010 0.902 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.431 0.819 2.352 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.471 4.582 2.731 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.155 2.832 2.815 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.613 3.768 1.402 1.00 15.00 H new ATOM 104 N PHE A 6 -3.403 1.047 -2.089 1.00 15.00 N ATOM 105 CA PHE A 6 -3.307 -0.004 -3.139 1.00 15.00 C ATOM 106 C PHE A 6 -1.826 -0.302 -3.366 1.00 15.00 C ATOM 107 O PHE A 6 -1.428 -1.423 -3.611 1.00 15.00 O ATOM 108 CB PHE A 6 -3.947 0.601 -4.391 1.00 15.00 C ATOM 109 CG PHE A 6 -4.073 -0.462 -5.455 1.00 15.00 C ATOM 110 CD1 PHE A 6 -4.843 -1.606 -5.216 1.00 15.00 C ATOM 111 CD2 PHE A 6 -3.420 -0.303 -6.683 1.00 15.00 C ATOM 112 CE1 PHE A 6 -4.961 -2.591 -6.205 1.00 15.00 C ATOM 113 CE2 PHE A 6 -3.537 -1.286 -7.672 1.00 15.00 C ATOM 114 CZ PHE A 6 -4.307 -2.431 -7.432 1.00 15.00 C ATOM 0 H PHE A 6 -3.667 1.975 -2.420 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.807 -0.935 -2.871 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.929 1.008 -4.150 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.341 1.429 -4.759 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -5.346 -1.729 -4.269 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -2.825 0.579 -6.867 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -5.556 -3.473 -6.021 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -3.034 -1.162 -8.620 1.00 15.00 H new ATOM 0 HZ PHE A 6 -4.396 -3.191 -8.194 1.00 15.00 H new ATOM 124 N PHE A 7 -1.009 0.710 -3.247 1.00 15.00 N ATOM 125 CA PHE A 7 0.459 0.531 -3.406 1.00 15.00 C ATOM 126 C PHE A 7 1.068 0.261 -2.038 1.00 15.00 C ATOM 127 O PHE A 7 1.745 -0.720 -1.846 1.00 15.00 O ATOM 128 CB PHE A 7 0.959 1.861 -3.970 1.00 15.00 C ATOM 129 CG PHE A 7 1.494 1.657 -5.369 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.431 0.647 -5.623 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.050 2.477 -6.414 1.00 15.00 C ATOM 132 CE1 PHE A 7 2.925 0.460 -6.920 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.544 2.289 -7.711 1.00 15.00 C ATOM 134 CZ PHE A 7 2.480 1.280 -7.964 1.00 15.00 C ATOM 0 H PHE A 7 -1.303 1.665 -3.044 1.00 15.00 H new ATOM 0 HA PHE A 7 0.725 -0.301 -4.058 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.147 2.588 -3.984 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.740 2.268 -3.328 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.772 0.013 -4.818 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.326 3.255 -6.220 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.649 -0.317 -7.115 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.202 2.923 -8.516 1.00 15.00 H new ATOM 0 HZ PHE A 7 2.859 1.134 -8.965 1.00 15.00 H new ATOM 144 N GLN A 8 0.816 1.115 -1.078 1.00 15.00 N ATOM 145 CA GLN A 8 1.354 0.892 0.294 1.00 15.00 C ATOM 146 C GLN A 8 1.166 -0.579 0.661 1.00 15.00 C ATOM 147 O GLN A 8 1.999 -1.186 1.293 1.00 15.00 O ATOM 148 CB GLN A 8 0.512 1.795 1.196 1.00 15.00 C ATOM 149 CG GLN A 8 0.807 3.261 0.863 1.00 15.00 C ATOM 150 CD GLN A 8 0.431 4.142 2.056 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.686 4.608 2.153 1.00 15.00 O ATOM 152 NE2 GLN A 8 1.325 4.394 2.973 1.00 15.00 N ATOM 0 H GLN A 8 0.257 1.961 -1.189 1.00 15.00 H new ATOM 0 HA GLN A 8 2.416 1.121 0.387 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.548 1.584 1.054 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.739 1.595 2.243 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.863 3.385 0.625 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.243 3.565 -0.019 1.00 15.00 H new ATOM 0 HE21 GLN A 8 2.263 4.003 2.892 1.00 15.00 H new ATOM 0 HE22 GLN A 8 1.085 4.982 3.771 1.00 15.00 H new ATOM 161 N ASN A 9 0.093 -1.165 0.199 1.00 15.00 N ATOM 162 CA ASN A 9 -0.147 -2.614 0.455 1.00 15.00 C ATOM 163 C ASN A 9 0.991 -3.430 -0.164 1.00 15.00 C ATOM 164 O ASN A 9 1.104 -4.623 0.036 1.00 15.00 O ATOM 165 CB ASN A 9 -1.462 -2.930 -0.261 1.00 15.00 C ATOM 166 CG ASN A 9 -1.885 -4.365 0.054 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.464 -4.934 1.042 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.710 -4.980 -0.750 1.00 15.00 N ATOM 0 H ASN A 9 -0.631 -0.699 -0.348 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.193 -2.851 1.518 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.238 -2.233 0.057 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.342 -2.803 -1.337 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -3.000 -5.937 -0.548 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.064 -4.504 -1.579 1.00 15.00 H new ATOM 175 N ARG A 10 1.827 -2.779 -0.932 1.00 15.00 N ATOM 176 CA ARG A 10 2.957 -3.476 -1.599 1.00 15.00 C ATOM 177 C ARG A 10 4.262 -2.699 -1.378 1.00 15.00 C ATOM 178 O ARG A 10 5.305 -3.066 -1.884 1.00 15.00 O ATOM 179 CB ARG A 10 2.610 -3.500 -3.097 1.00 15.00 C ATOM 180 CG ARG A 10 1.147 -3.121 -3.319 1.00 15.00 C ATOM 181 CD ARG A 10 0.689 -3.606 -4.702 1.00 15.00 C ATOM 182 NE ARG A 10 0.715 -5.092 -4.652 1.00 15.00 N ATOM 183 CZ ARG A 10 0.257 -5.738 -3.610 1.00 15.00 C ATOM 184 NH1 ARG A 10 -0.995 -5.610 -3.261 1.00 15.00 N ATOM 185 NH2 ARG A 10 1.051 -6.507 -2.917 1.00 15.00 N ATOM 0 H ARG A 10 1.770 -1.779 -1.125 1.00 15.00 H new ATOM 0 HA ARG A 10 3.099 -4.480 -1.200 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.256 -2.807 -3.636 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.799 -4.494 -3.503 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.525 -3.566 -2.543 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.026 -2.040 -3.244 1.00 15.00 H new ATOM 0 HD2 ARG A 10 -0.313 -3.242 -4.930 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.350 -3.232 -5.484 1.00 15.00 H new ATOM 0 HE ARG A 10 1.095 -5.615 -5.441 1.00 15.00 H new ATOM 0 HH11 ARG A 10 -1.616 -5.007 -3.801 1.00 15.00 H new ATOM 0 HH12 ARG A 10 -1.352 -6.113 -2.449 1.00 15.00 H new ATOM 0 HH21 ARG A 10 2.030 -6.605 -3.187 1.00 15.00 H new ATOM 0 HH22 ARG A 10 0.693 -7.010 -2.105 1.00 15.00 H new ATOM 199 N ARG A 11 4.212 -1.623 -0.633 1.00 15.00 N ATOM 200 CA ARG A 11 5.439 -0.819 -0.387 1.00 15.00 C ATOM 201 C ARG A 11 5.768 -0.886 1.082 1.00 15.00 C ATOM 202 O ARG A 11 6.865 -1.211 1.476 1.00 15.00 O ATOM 203 CB ARG A 11 5.076 0.625 -0.753 1.00 15.00 C ATOM 204 CG ARG A 11 4.026 0.642 -1.846 1.00 15.00 C ATOM 205 CD ARG A 11 4.478 1.556 -2.981 1.00 15.00 C ATOM 206 NE ARG A 11 4.667 2.882 -2.347 1.00 15.00 N ATOM 207 CZ ARG A 11 4.145 3.949 -2.887 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.711 4.499 -3.926 1.00 15.00 N ATOM 209 NH2 ARG A 11 3.055 4.466 -2.387 1.00 15.00 N ATOM 0 H ARG A 11 3.367 -1.269 -0.184 1.00 15.00 H new ATOM 0 HA ARG A 11 6.291 -1.179 -0.964 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.703 1.148 0.128 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.967 1.158 -1.086 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.863 -0.368 -2.223 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.074 0.989 -1.444 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.403 1.198 -3.433 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.732 1.600 -3.775 1.00 15.00 H new ATOM 0 HE ARG A 11 5.207 2.961 -1.485 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.562 4.095 -4.317 1.00 15.00 H new ATOM 0 HH12 ARG A 11 4.302 5.333 -4.348 1.00 15.00 H new ATOM 0 HH21 ARG A 11 2.612 4.036 -1.575 1.00 15.00 H new ATOM 0 HH22 ARG A 11 2.646 5.300 -2.808 1.00 15.00 H new ATOM 223 N MET A 12 4.800 -0.597 1.894 1.00 15.00 N ATOM 224 CA MET A 12 5.042 -0.657 3.366 1.00 15.00 C ATOM 225 C MET A 12 4.832 -2.086 3.843 1.00 15.00 C ATOM 226 O MET A 12 5.559 -2.582 4.679 1.00 15.00 O ATOM 227 CB MET A 12 4.065 0.306 4.034 1.00 15.00 C ATOM 228 CG MET A 12 2.690 0.164 3.425 1.00 15.00 C ATOM 229 SD MET A 12 1.438 0.797 4.574 1.00 15.00 S ATOM 230 CE MET A 12 1.834 -0.268 5.984 1.00 15.00 C ATOM 0 H MET A 12 3.858 -0.324 1.613 1.00 15.00 H new ATOM 0 HA MET A 12 6.061 -0.366 3.620 1.00 15.00 H new ATOM 0 HB2 MET A 12 4.019 0.104 5.104 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.417 1.331 3.918 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.642 0.711 2.483 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.490 -0.883 3.196 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.921 -0.733 6.357 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.534 -1.043 5.670 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.286 0.330 6.776 1.00 15.00 H new ATOM 240 N LYS A 13 3.879 -2.773 3.275 1.00 15.00 N ATOM 241 CA LYS A 13 3.673 -4.194 3.653 1.00 15.00 C ATOM 242 C LYS A 13 4.839 -4.993 3.080 1.00 15.00 C ATOM 243 O LYS A 13 5.095 -6.123 3.448 1.00 15.00 O ATOM 244 CB LYS A 13 2.369 -4.617 2.987 1.00 15.00 C ATOM 245 CG LYS A 13 1.276 -3.554 3.157 1.00 15.00 C ATOM 246 CD LYS A 13 1.291 -2.923 4.555 1.00 15.00 C ATOM 247 CE LYS A 13 0.488 -3.798 5.519 1.00 15.00 C ATOM 248 NZ LYS A 13 1.491 -4.707 6.141 1.00 15.00 N ATOM 0 H LYS A 13 3.238 -2.411 2.569 1.00 15.00 H new ATOM 0 HA LYS A 13 3.625 -4.351 4.731 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.543 -4.794 1.926 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.030 -5.560 3.416 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.411 -2.774 2.407 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.301 -4.006 2.975 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.317 -2.821 4.909 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.866 -1.920 4.517 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.018 -3.194 6.272 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.282 -4.361 4.992 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.078 -5.156 6.983 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.766 -5.441 5.457 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.331 -4.160 6.418 1.00 15.00 H new ATOM 262 N PHE A 14 5.554 -4.378 2.177 1.00 15.00 N ATOM 263 CA PHE A 14 6.726 -5.018 1.542 1.00 15.00 C ATOM 264 C PHE A 14 7.895 -4.998 2.521 1.00 15.00 C ATOM 265 O PHE A 14 8.870 -5.706 2.361 1.00 15.00 O ATOM 266 CB PHE A 14 7.007 -4.130 0.326 1.00 15.00 C ATOM 267 CG PHE A 14 7.094 -4.982 -0.918 1.00 15.00 C ATOM 268 CD1 PHE A 14 5.963 -5.672 -1.372 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.303 -5.083 -1.615 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.042 -6.462 -2.525 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.382 -5.874 -2.768 1.00 15.00 C ATOM 272 CZ PHE A 14 7.251 -6.563 -3.222 1.00 15.00 C ATOM 0 H PHE A 14 5.363 -3.431 1.849 1.00 15.00 H new ATOM 0 HA PHE A 14 6.566 -6.059 1.260 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.217 -3.388 0.215 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.939 -3.584 0.470 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.030 -5.595 -0.833 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.175 -4.551 -1.264 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.170 -6.993 -2.876 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.315 -5.952 -3.307 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.312 -7.173 -4.111 1.00 15.00 H new ATOM 282 N LYS A 15 7.790 -4.194 3.545 1.00 15.00 N ATOM 283 CA LYS A 15 8.878 -4.126 4.557 1.00 15.00 C ATOM 284 C LYS A 15 8.272 -4.005 5.953 1.00 15.00 C ATOM 285 O LYS A 15 8.959 -3.761 6.926 1.00 15.00 O ATOM 286 CB LYS A 15 9.686 -2.872 4.213 1.00 15.00 C ATOM 287 CG LYS A 15 8.750 -1.680 3.993 1.00 15.00 C ATOM 288 CD LYS A 15 9.118 -0.981 2.684 1.00 15.00 C ATOM 289 CE LYS A 15 10.562 -0.470 2.753 1.00 15.00 C ATOM 290 NZ LYS A 15 10.500 0.929 2.246 1.00 15.00 N ATOM 0 H LYS A 15 6.995 -3.581 3.723 1.00 15.00 H new ATOM 0 HA LYS A 15 9.506 -5.017 4.547 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.386 -2.650 5.019 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.279 -3.048 3.315 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.714 -2.018 3.959 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.830 -0.982 4.826 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.007 -1.673 1.849 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.437 -0.150 2.502 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.944 -0.504 3.773 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.227 -1.082 2.143 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.452 1.347 2.263 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.139 0.929 1.271 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.865 1.489 2.850 1.00 15.00 H new ATOM 304 N LYS A 16 6.981 -4.165 6.050 1.00 15.00 N ATOM 305 CA LYS A 16 6.301 -4.053 7.355 1.00 15.00 C ATOM 306 C LYS A 16 6.887 -5.047 8.362 1.00 15.00 C ATOM 307 O LYS A 16 7.687 -5.873 7.953 1.00 15.00 O ATOM 308 CB LYS A 16 4.830 -4.344 7.037 1.00 15.00 C ATOM 309 CG LYS A 16 4.680 -5.743 6.433 1.00 15.00 C ATOM 310 CD LYS A 16 4.933 -6.789 7.512 1.00 15.00 C ATOM 311 CE LYS A 16 3.860 -7.878 7.441 1.00 15.00 C ATOM 312 NZ LYS A 16 4.439 -9.037 8.175 1.00 15.00 N ATOM 313 OXT LYS A 16 6.526 -4.965 9.525 1.00 15.00 O ATOM 0 H LYS A 16 6.366 -4.372 5.263 1.00 15.00 H new ATOM 0 HA LYS A 16 6.425 -3.075 7.819 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.233 -4.268 7.946 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.447 -3.598 6.341 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.680 -5.867 6.018 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.384 -5.874 5.611 1.00 15.00 H new ATOM 0 HD2 LYS A 16 5.921 -7.230 7.379 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.923 -6.320 8.496 1.00 15.00 H new ATOM 0 HE2 LYS A 16 2.929 -7.545 7.900 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.631 -8.140 6.408 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.761 -9.825 8.170 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.321 -9.336 7.712 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.641 -8.760 9.157 1.00 15.00 H new TER 327 LYS A 16