USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 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+ 153:sc= -0.205 (180deg=-0.828) USER MOD Single : A 2 GLN : amide:sc= -0.0441 K(o=-0.044,f=-1.2!) USER MOD Single : A 4 LYS NZ :NH3+ -149:sc= -0.173 (180deg=-0.665) USER MOD Single : A 8 GLN : amide:sc= -1.87 K(o=-1.9,f=-3.8!) USER MOD Single : A 9 ASN : amide:sc= -0.645 K(o=-0.65,f=-3.6!) USER MOD Single : A 12 MET CE :methyl 159:sc=-0.00796 (180deg=-0.581) USER MOD Single : A 13 LYS NZ :NH3+ 168:sc= -0.0699 (180deg=-0.266) 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 -5.597 9.098 2.031 1.00 15.00 N ATOM 2 CA ARG A 1 -6.178 8.652 0.730 1.00 15.00 C ATOM 3 C ARG A 1 -6.273 7.123 0.690 1.00 15.00 C ATOM 4 O ARG A 1 -6.216 6.461 1.708 1.00 15.00 O ATOM 5 CB ARG A 1 -5.208 9.166 -0.341 1.00 15.00 C ATOM 6 CG ARG A 1 -3.868 8.429 -0.236 1.00 15.00 C ATOM 7 CD ARG A 1 -2.719 9.426 -0.407 1.00 15.00 C ATOM 8 NE ARG A 1 -2.803 10.312 0.785 1.00 15.00 N ATOM 9 CZ ARG A 1 -1.774 10.443 1.576 1.00 15.00 C ATOM 10 NH1 ARG A 1 -0.693 11.035 1.149 1.00 15.00 N ATOM 11 NH2 ARG A 1 -1.825 9.981 2.796 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.121 10.014 1.903 1.00 15.00 H new ATOM 0 H2 ARG A 1 -6.357 9.198 2.734 1.00 15.00 H new ATOM 0 H3 ARG A 1 -4.908 8.393 2.364 1.00 15.00 H new ATOM 0 HA ARG A 1 -7.187 9.035 0.575 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -5.637 9.018 -1.332 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -5.053 10.238 -0.218 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -3.790 7.931 0.730 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -3.807 7.654 -1.000 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -1.757 8.916 -0.454 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -2.823 9.995 -1.331 1.00 15.00 H new ATOM 0 HE ARG A 1 -3.666 10.818 0.984 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -0.652 11.396 0.196 1.00 15.00 H new ATOM 0 HH12 ARG A 1 0.111 11.137 1.768 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -2.670 9.517 3.131 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -1.020 10.084 3.414 1.00 15.00 H new ATOM 27 N GLN A 2 -6.418 6.559 -0.479 1.00 15.00 N ATOM 28 CA GLN A 2 -6.516 5.084 -0.590 1.00 15.00 C ATOM 29 C GLN A 2 -5.686 4.578 -1.762 1.00 15.00 C ATOM 30 O GLN A 2 -5.038 3.564 -1.666 1.00 15.00 O ATOM 31 CB GLN A 2 -7.980 4.798 -0.834 1.00 15.00 C ATOM 32 CG GLN A 2 -8.747 4.861 0.488 1.00 15.00 C ATOM 33 CD GLN A 2 -10.174 4.349 0.277 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.399 3.451 -0.509 1.00 15.00 O ATOM 35 NE2 GLN A 2 -11.154 4.888 0.950 1.00 15.00 N ATOM 0 H GLN A 2 -6.473 7.064 -1.364 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.142 4.589 0.306 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.389 5.523 -1.538 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.097 3.813 -1.287 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.241 4.259 1.243 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.768 5.886 0.860 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.965 5.642 1.610 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -12.109 4.555 0.816 1.00 15.00 H new ATOM 44 N ILE A 3 -5.698 5.261 -2.872 1.00 15.00 N ATOM 45 CA ILE A 3 -4.893 4.797 -4.035 1.00 15.00 C ATOM 46 C ILE A 3 -3.564 4.226 -3.544 1.00 15.00 C ATOM 47 O ILE A 3 -3.105 3.197 -3.999 1.00 15.00 O ATOM 48 CB ILE A 3 -4.659 6.014 -4.916 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.565 7.269 -4.055 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.818 6.158 -5.903 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.436 8.157 -4.566 1.00 15.00 C ATOM 0 H ILE A 3 -6.229 6.118 -3.024 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.406 4.013 -4.591 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.725 5.886 -5.464 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.509 7.813 -4.082 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.384 6.996 -3.015 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.651 7.030 -6.535 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.879 5.265 -6.525 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.751 6.281 -5.353 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.371 9.053 -3.949 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.493 7.612 -4.515 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.636 8.441 -5.599 1.00 15.00 H new ATOM 63 N LYS A 4 -2.964 4.884 -2.590 1.00 15.00 N ATOM 64 CA LYS A 4 -1.688 4.385 -2.028 1.00 15.00 C ATOM 65 C LYS A 4 -1.942 3.092 -1.284 1.00 15.00 C ATOM 66 O LYS A 4 -1.136 2.193 -1.301 1.00 15.00 O ATOM 67 CB LYS A 4 -1.226 5.473 -1.061 1.00 15.00 C ATOM 68 CG LYS A 4 -0.388 6.485 -1.817 1.00 15.00 C ATOM 69 CD LYS A 4 -1.290 7.253 -2.765 1.00 15.00 C ATOM 70 CE LYS A 4 -0.608 8.561 -3.179 1.00 15.00 C ATOM 71 NZ LYS A 4 -0.036 8.289 -4.528 1.00 15.00 N ATOM 0 H LYS A 4 -3.309 5.750 -2.177 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.940 4.184 -2.795 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.087 5.963 -0.606 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.645 5.034 -0.251 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.098 7.169 -1.121 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.403 5.981 -2.373 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.506 6.649 -3.646 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.244 7.466 -2.283 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.321 9.385 -3.212 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.171 8.842 -2.470 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.828 8.853 -4.659 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.195 7.278 -4.610 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.731 8.545 -5.258 1.00 15.00 H new ATOM 85 N ILE A 5 -3.069 2.978 -0.651 1.00 15.00 N ATOM 86 CA ILE A 5 -3.395 1.728 0.075 1.00 15.00 C ATOM 87 C ILE A 5 -3.186 0.567 -0.882 1.00 15.00 C ATOM 88 O ILE A 5 -2.804 -0.520 -0.504 1.00 15.00 O ATOM 89 CB ILE A 5 -4.863 1.882 0.442 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.998 2.839 1.628 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.451 0.520 0.828 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.852 3.862 1.666 1.00 15.00 C ATOM 0 H ILE A 5 -3.784 3.704 -0.605 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.784 1.546 0.959 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.403 2.280 -0.417 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.952 3.363 1.566 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.008 2.269 2.557 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.502 0.639 1.090 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.362 -0.167 -0.014 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.908 0.118 1.683 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.983 4.524 2.522 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.900 3.339 1.754 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.859 4.450 0.748 1.00 15.00 H new ATOM 104 N PHE A 6 -3.413 0.831 -2.136 1.00 15.00 N ATOM 105 CA PHE A 6 -3.203 -0.225 -3.165 1.00 15.00 C ATOM 106 C PHE A 6 -1.698 -0.415 -3.357 1.00 15.00 C ATOM 107 O PHE A 6 -1.211 -1.513 -3.541 1.00 15.00 O ATOM 108 CB PHE A 6 -3.853 0.315 -4.440 1.00 15.00 C ATOM 109 CG PHE A 6 -4.292 -0.838 -5.311 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.395 -1.617 -4.939 1.00 15.00 C ATOM 111 CD2 PHE A 6 -3.597 -1.127 -6.492 1.00 15.00 C ATOM 112 CE1 PHE A 6 -5.801 -2.686 -5.747 1.00 15.00 C ATOM 113 CE2 PHE A 6 -4.004 -2.195 -7.300 1.00 15.00 C ATOM 114 CZ PHE A 6 -5.107 -2.975 -6.928 1.00 15.00 C ATOM 0 H PHE A 6 -3.734 1.730 -2.494 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.633 -1.188 -2.890 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.710 0.940 -4.187 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.147 0.945 -4.981 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -5.932 -1.393 -4.029 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -2.747 -0.526 -6.779 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -6.650 -3.288 -5.459 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -3.468 -2.418 -8.211 1.00 15.00 H new ATOM 0 HZ PHE A 6 -5.422 -3.799 -7.552 1.00 15.00 H new ATOM 124 N PHE A 7 -0.963 0.662 -3.284 1.00 15.00 N ATOM 125 CA PHE A 7 0.518 0.584 -3.426 1.00 15.00 C ATOM 126 C PHE A 7 1.133 0.334 -2.053 1.00 15.00 C ATOM 127 O PHE A 7 1.976 -0.522 -1.888 1.00 15.00 O ATOM 128 CB PHE A 7 0.932 1.955 -3.961 1.00 15.00 C ATOM 129 CG PHE A 7 1.802 1.782 -5.183 1.00 15.00 C ATOM 130 CD1 PHE A 7 3.034 1.126 -5.079 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.375 2.277 -6.422 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.839 0.964 -6.213 1.00 15.00 C ATOM 133 CE2 PHE A 7 2.181 2.115 -7.556 1.00 15.00 C ATOM 134 CZ PHE A 7 3.413 1.458 -7.451 1.00 15.00 C ATOM 0 H PHE A 7 -1.330 1.601 -3.131 1.00 15.00 H new ATOM 0 HA PHE A 7 0.845 -0.219 -4.086 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.048 2.540 -4.212 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.473 2.508 -3.193 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.364 0.745 -4.124 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.425 2.783 -6.503 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.789 0.457 -6.132 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.852 2.497 -8.511 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.034 1.333 -8.325 1.00 15.00 H new ATOM 144 N GLN A 8 0.693 1.065 -1.064 1.00 15.00 N ATOM 145 CA GLN A 8 1.211 0.863 0.317 1.00 15.00 C ATOM 146 C GLN A 8 1.112 -0.613 0.663 1.00 15.00 C ATOM 147 O GLN A 8 1.982 -1.182 1.281 1.00 15.00 O ATOM 148 CB GLN A 8 0.290 1.690 1.209 1.00 15.00 C ATOM 149 CG GLN A 8 0.516 3.175 0.918 1.00 15.00 C ATOM 150 CD GLN A 8 -0.098 4.018 2.040 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.961 3.556 2.760 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.314 5.243 2.218 1.00 15.00 N ATOM 0 H GLN A 8 -0.009 1.799 -1.156 1.00 15.00 H new ATOM 0 HA GLN A 8 2.252 1.164 0.435 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.751 1.424 1.024 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.492 1.477 2.259 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.583 3.382 0.837 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.066 3.441 -0.038 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.038 5.630 1.613 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -0.088 5.813 2.962 1.00 15.00 H new ATOM 161 N ASN A 9 0.071 -1.250 0.210 1.00 15.00 N ATOM 162 CA ASN A 9 -0.083 -2.707 0.460 1.00 15.00 C ATOM 163 C ASN A 9 1.106 -3.449 -0.153 1.00 15.00 C ATOM 164 O ASN A 9 1.289 -4.635 0.047 1.00 15.00 O ATOM 165 CB ASN A 9 -1.368 -3.098 -0.266 1.00 15.00 C ATOM 166 CG ASN A 9 -1.694 -4.566 0.013 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.066 -5.196 0.842 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.658 -5.145 -0.650 1.00 15.00 N ATOM 0 H ASN A 9 -0.684 -0.821 -0.326 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.123 -2.950 1.522 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.191 -2.464 0.065 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.254 -2.939 -1.338 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.883 -6.124 -0.472 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.186 -4.619 -1.346 1.00 15.00 H new ATOM 175 N ARG A 10 1.905 -2.749 -0.915 1.00 15.00 N ATOM 176 CA ARG A 10 3.075 -3.384 -1.571 1.00 15.00 C ATOM 177 C ARG A 10 4.337 -2.546 -1.348 1.00 15.00 C ATOM 178 O ARG A 10 5.379 -2.830 -1.906 1.00 15.00 O ATOM 179 CB ARG A 10 2.733 -3.399 -3.056 1.00 15.00 C ATOM 180 CG ARG A 10 1.315 -3.926 -3.251 1.00 15.00 C ATOM 181 CD ARG A 10 1.268 -5.424 -2.915 1.00 15.00 C ATOM 182 NE ARG A 10 1.311 -6.144 -4.215 1.00 15.00 N ATOM 183 CZ ARG A 10 2.116 -5.759 -5.173 1.00 15.00 C ATOM 184 NH1 ARG A 10 3.403 -5.941 -5.057 1.00 15.00 N ATOM 185 NH2 ARG A 10 1.631 -5.191 -6.244 1.00 15.00 N ATOM 0 H ARG A 10 1.792 -1.754 -1.110 1.00 15.00 H new ATOM 0 HA ARG A 10 3.270 -4.380 -1.172 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.818 -2.394 -3.469 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.442 -4.026 -3.596 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.622 -3.378 -2.612 1.00 15.00 H new ATOM 0 HG3 ARG A 10 0.995 -3.764 -4.280 1.00 15.00 H new ATOM 0 HD2 ARG A 10 2.111 -5.708 -2.285 1.00 15.00 H new ATOM 0 HD3 ARG A 10 0.361 -5.671 -2.364 1.00 15.00 H new ATOM 0 HE ARG A 10 0.704 -6.950 -4.363 1.00 15.00 H new ATOM 0 HH11 ARG A 10 3.782 -6.383 -4.220 1.00 15.00 H new ATOM 0 HH12 ARG A 10 4.030 -5.641 -5.804 1.00 15.00 H new ATOM 0 HH21 ARG A 10 0.625 -5.047 -6.334 1.00 15.00 H new ATOM 0 HH22 ARG A 10 2.258 -4.891 -6.991 1.00 15.00 H new ATOM 199 N ARG A 11 4.259 -1.502 -0.557 1.00 15.00 N ATOM 200 CA ARG A 11 5.452 -0.656 -0.337 1.00 15.00 C ATOM 201 C ARG A 11 5.814 -0.677 1.139 1.00 15.00 C ATOM 202 O ARG A 11 6.966 -0.711 1.507 1.00 15.00 O ATOM 203 CB ARG A 11 5.014 0.737 -0.828 1.00 15.00 C ATOM 204 CG ARG A 11 4.511 1.618 0.308 1.00 15.00 C ATOM 205 CD ARG A 11 5.585 2.634 0.695 1.00 15.00 C ATOM 206 NE ARG A 11 6.829 1.853 0.911 1.00 15.00 N ATOM 207 CZ ARG A 11 7.540 2.035 1.991 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.951 2.205 3.143 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.844 2.045 1.918 1.00 15.00 N ATOM 0 H ARG A 11 3.418 -1.208 -0.060 1.00 15.00 H new ATOM 0 HA ARG A 11 6.346 -0.990 -0.865 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.854 1.227 -1.320 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.228 0.626 -1.574 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.602 2.136 0.003 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.253 1.003 1.170 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.722 3.376 -0.092 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.303 3.175 1.598 1.00 15.00 H new ATOM 0 HE ARG A 11 7.129 1.172 0.213 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.933 2.196 3.201 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.509 2.347 3.985 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.305 1.911 1.018 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.401 2.187 2.761 1.00 15.00 H new ATOM 223 N MET A 12 4.826 -0.688 1.977 1.00 15.00 N ATOM 224 CA MET A 12 5.095 -0.740 3.443 1.00 15.00 C ATOM 225 C MET A 12 4.885 -2.171 3.906 1.00 15.00 C ATOM 226 O MET A 12 5.601 -2.674 4.749 1.00 15.00 O ATOM 227 CB MET A 12 4.115 0.220 4.123 1.00 15.00 C ATOM 228 CG MET A 12 2.807 0.258 3.366 1.00 15.00 C ATOM 229 SD MET A 12 1.459 0.668 4.505 1.00 15.00 S ATOM 230 CE MET A 12 2.093 2.279 5.034 1.00 15.00 C ATOM 0 H MET A 12 3.840 -0.663 1.716 1.00 15.00 H new ATOM 0 HA MET A 12 6.114 -0.442 3.692 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.939 -0.097 5.151 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.547 1.220 4.167 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.859 0.997 2.567 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.619 -0.707 2.896 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.276 2.877 5.438 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.853 2.137 5.803 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.533 2.795 4.181 1.00 15.00 H new ATOM 240 N LYS A 13 3.950 -2.856 3.304 1.00 15.00 N ATOM 241 CA LYS A 13 3.744 -4.281 3.649 1.00 15.00 C ATOM 242 C LYS A 13 4.916 -5.054 3.049 1.00 15.00 C ATOM 243 O LYS A 13 5.182 -6.193 3.379 1.00 15.00 O ATOM 244 CB LYS A 13 2.440 -4.690 2.975 1.00 15.00 C ATOM 245 CG LYS A 13 1.358 -3.614 3.138 1.00 15.00 C ATOM 246 CD LYS A 13 1.375 -2.973 4.533 1.00 15.00 C ATOM 247 CE LYS A 13 0.487 -3.783 5.479 1.00 15.00 C ATOM 248 NZ LYS A 13 1.413 -4.727 6.165 1.00 15.00 N ATOM 0 H LYS A 13 3.323 -2.486 2.590 1.00 15.00 H new ATOM 0 HA LYS A 13 3.693 -4.469 4.721 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.619 -4.870 1.915 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.088 -5.629 3.402 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.502 -2.840 2.384 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.379 -4.057 2.957 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.395 -2.938 4.916 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.020 -1.944 4.476 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.019 -3.136 6.196 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.288 -4.319 4.931 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.923 -5.172 6.967 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.719 -5.462 5.495 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.244 -4.207 6.512 1.00 15.00 H new ATOM 262 N PHE A 14 5.624 -4.397 2.168 1.00 15.00 N ATOM 263 CA PHE A 14 6.804 -4.995 1.510 1.00 15.00 C ATOM 264 C PHE A 14 7.961 -5.025 2.502 1.00 15.00 C ATOM 265 O PHE A 14 8.935 -5.729 2.323 1.00 15.00 O ATOM 266 CB PHE A 14 7.097 -4.037 0.350 1.00 15.00 C ATOM 267 CG PHE A 14 7.253 -4.823 -0.930 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.222 -5.663 -1.365 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.429 -4.711 -1.682 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.367 -6.393 -2.552 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.573 -5.440 -2.868 1.00 15.00 C ATOM 272 CZ PHE A 14 7.542 -6.281 -3.303 1.00 15.00 C ATOM 0 H PHE A 14 5.420 -3.442 1.874 1.00 15.00 H new ATOM 0 HA PHE A 14 6.651 -6.018 1.166 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.287 -3.315 0.248 1.00 15.00 H new ATOM 0 HB3 PHE A 14 8.006 -3.471 0.554 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.314 -5.749 -0.786 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.225 -4.062 -1.347 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.572 -7.042 -2.887 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.480 -5.354 -3.448 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.654 -6.843 -4.218 1.00 15.00 H new ATOM 282 N LYS A 15 7.848 -4.264 3.559 1.00 15.00 N ATOM 283 CA LYS A 15 8.925 -4.242 4.583 1.00 15.00 C ATOM 284 C LYS A 15 8.307 -4.178 5.979 1.00 15.00 C ATOM 285 O LYS A 15 8.990 -3.989 6.967 1.00 15.00 O ATOM 286 CB LYS A 15 9.733 -2.975 4.298 1.00 15.00 C ATOM 287 CG LYS A 15 8.801 -1.770 4.155 1.00 15.00 C ATOM 288 CD LYS A 15 9.160 -0.993 2.887 1.00 15.00 C ATOM 289 CE LYS A 15 10.618 -0.525 2.952 1.00 15.00 C ATOM 290 NZ LYS A 15 11.051 -0.425 1.530 1.00 15.00 N ATOM 0 H LYS A 15 7.053 -3.656 3.755 1.00 15.00 H new ATOM 0 HA LYS A 15 9.551 -5.133 4.543 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.444 -2.800 5.106 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.314 -3.104 3.385 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.764 -2.103 4.109 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.890 -1.123 5.028 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.011 -1.623 2.010 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.498 -0.134 2.778 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.702 0.436 3.459 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.236 -1.233 3.505 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 12.041 -0.109 1.490 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.966 -1.356 1.075 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.449 0.261 1.031 1.00 15.00 H new ATOM 304 N LYS A 16 7.014 -4.322 6.058 1.00 15.00 N ATOM 305 CA LYS A 16 6.323 -4.260 7.361 1.00 15.00 C ATOM 306 C LYS A 16 6.905 -5.288 8.337 1.00 15.00 C ATOM 307 O LYS A 16 7.723 -6.086 7.909 1.00 15.00 O ATOM 308 CB LYS A 16 4.857 -4.545 7.021 1.00 15.00 C ATOM 309 CG LYS A 16 4.720 -5.923 6.365 1.00 15.00 C ATOM 310 CD LYS A 16 4.979 -7.007 7.404 1.00 15.00 C ATOM 311 CE LYS A 16 3.928 -8.112 7.276 1.00 15.00 C ATOM 312 NZ LYS A 16 4.132 -8.976 8.472 1.00 15.00 N ATOM 313 OXT LYS A 16 6.522 -5.258 9.495 1.00 15.00 O ATOM 0 H LYS A 16 6.403 -4.482 5.257 1.00 15.00 H new ATOM 0 HA LYS A 16 6.440 -3.299 7.861 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.252 -4.505 7.927 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.476 -3.776 6.349 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.722 -6.039 5.943 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.427 -6.017 5.541 1.00 15.00 H new ATOM 0 HD2 LYS A 16 5.977 -7.424 7.266 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.948 -6.578 8.406 1.00 15.00 H new ATOM 0 HE2 LYS A 16 2.920 -7.698 7.255 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.059 -8.677 6.353 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.447 -9.758 8.456 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.098 -9.361 8.461 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 3.994 -8.412 9.335 1.00 15.00 H new TER 327 LYS A 16