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 Set 1.1: A 8 GLN : amide:sc= -3.53 K(o=-5.3,f=-2.4) USER MOD Set 1.2: A 12 MET CE :methyl 154:sc= -1.79 (180deg=-1.49) USER MOD Single : A 1 ARG N :NH3+ 156:sc= -0.629 (180deg=-1.58!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.154) USER MOD Single : A 9 ASN : amide:sc= -0.185 K(o=-0.18,f=-3.2) USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0247) 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 -5.037 8.014 1.134 1.00 15.00 N ATOM 2 CA ARG A 1 -6.301 7.454 1.700 1.00 15.00 C ATOM 3 C ARG A 1 -6.562 6.046 1.159 1.00 15.00 C ATOM 4 O ARG A 1 -6.963 5.160 1.888 1.00 15.00 O ATOM 5 CB ARG A 1 -7.409 8.420 1.261 1.00 15.00 C ATOM 6 CG ARG A 1 -7.443 8.517 -0.268 1.00 15.00 C ATOM 7 CD ARG A 1 -8.443 9.595 -0.691 1.00 15.00 C ATOM 8 NE ARG A 1 -9.757 9.131 -0.165 1.00 15.00 N ATOM 9 CZ ARG A 1 -10.691 8.743 -0.991 1.00 15.00 C ATOM 10 NH1 ARG A 1 -10.398 7.944 -1.981 1.00 15.00 N ATOM 11 NH2 ARG A 1 -11.918 9.155 -0.826 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.073 9.053 1.165 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.227 7.679 1.694 1.00 15.00 H new ATOM 0 H3 ARG A 1 -4.929 7.701 0.148 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.251 7.364 2.785 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -8.373 8.074 1.633 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.236 9.406 1.693 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -6.451 8.757 -0.650 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -7.725 7.556 -0.697 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -8.174 10.567 -0.278 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -8.469 9.706 -1.775 1.00 15.00 H new ATOM 0 HE ARG A 1 -9.927 9.116 0.841 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -9.439 7.622 -2.110 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -11.128 7.642 -2.626 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -12.147 9.779 -0.053 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -12.649 8.853 -1.470 1.00 15.00 H new ATOM 27 N GLN A 2 -6.347 5.833 -0.110 1.00 15.00 N ATOM 28 CA GLN A 2 -6.590 4.496 -0.694 1.00 15.00 C ATOM 29 C GLN A 2 -5.632 4.215 -1.845 1.00 15.00 C ATOM 30 O GLN A 2 -4.886 3.260 -1.818 1.00 15.00 O ATOM 31 CB GLN A 2 -7.992 4.560 -1.222 1.00 15.00 C ATOM 32 CG GLN A 2 -8.984 4.338 -0.085 1.00 15.00 C ATOM 33 CD GLN A 2 -10.330 3.888 -0.656 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.912 2.931 -0.187 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.852 4.545 -1.656 1.00 15.00 N ATOM 0 H GLN A 2 -6.011 6.537 -0.767 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.443 3.707 0.044 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.171 5.529 -1.688 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.134 3.804 -1.994 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.600 3.585 0.604 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -9.109 5.258 0.486 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.362 5.349 -2.049 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.749 4.255 -2.044 1.00 15.00 H new ATOM 44 N ILE A 3 -5.666 5.024 -2.874 1.00 15.00 N ATOM 45 CA ILE A 3 -4.766 4.791 -4.037 1.00 15.00 C ATOM 46 C ILE A 3 -3.401 4.318 -3.550 1.00 15.00 C ATOM 47 O ILE A 3 -2.863 3.340 -4.031 1.00 15.00 O ATOM 48 CB ILE A 3 -4.646 6.113 -4.782 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.710 7.281 -3.808 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.791 6.229 -5.791 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.684 8.333 -4.215 1.00 15.00 C ATOM 0 H ILE A 3 -6.279 5.835 -2.956 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.165 4.020 -4.696 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.688 6.141 -5.300 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.710 7.714 -3.806 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.511 6.935 -2.794 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.709 7.175 -6.327 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.736 5.404 -6.501 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.745 6.192 -5.265 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.727 9.171 -3.520 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.686 7.895 -4.194 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.905 8.686 -5.222 1.00 15.00 H new ATOM 63 N LYS A 4 -2.857 4.983 -2.567 1.00 15.00 N ATOM 64 CA LYS A 4 -1.556 4.543 -2.018 1.00 15.00 C ATOM 65 C LYS A 4 -1.777 3.250 -1.267 1.00 15.00 C ATOM 66 O LYS A 4 -1.006 2.326 -1.353 1.00 15.00 O ATOM 67 CB LYS A 4 -1.113 5.645 -1.058 1.00 15.00 C ATOM 68 CG LYS A 4 -0.387 6.723 -1.840 1.00 15.00 C ATOM 69 CD LYS A 4 -1.373 7.385 -2.781 1.00 15.00 C ATOM 70 CE LYS A 4 -0.837 8.750 -3.220 1.00 15.00 C ATOM 71 NZ LYS A 4 -1.171 9.673 -2.099 1.00 15.00 N ATOM 0 H LYS A 4 -3.261 5.809 -2.126 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.804 4.376 -2.789 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.978 6.069 -0.547 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.459 5.233 -0.289 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.041 7.460 -1.160 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.440 6.290 -2.402 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.538 6.752 -3.653 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.337 7.505 -2.286 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.238 8.714 -3.395 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -1.301 9.076 -4.151 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -1.854 10.385 -2.427 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -1.586 9.131 -1.315 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.306 10.149 -1.771 1.00 15.00 H new ATOM 85 N ILE A 5 -2.856 3.174 -0.556 1.00 15.00 N ATOM 86 CA ILE A 5 -3.180 1.928 0.188 1.00 15.00 C ATOM 87 C ILE A 5 -3.143 0.772 -0.792 1.00 15.00 C ATOM 88 O ILE A 5 -2.824 -0.348 -0.451 1.00 15.00 O ATOM 89 CB ILE A 5 -4.593 2.157 0.713 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.641 3.464 1.524 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.004 0.984 1.606 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.283 3.736 2.179 1.00 15.00 C ATOM 0 H ILE A 5 -3.537 3.927 -0.454 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.488 1.700 0.999 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.282 2.231 -0.129 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.910 4.295 0.872 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.414 3.396 2.289 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.014 1.149 1.981 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -4.977 0.060 1.028 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.314 0.907 2.446 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.333 4.664 2.749 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.030 2.913 2.847 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.518 3.825 1.407 1.00 15.00 H new ATOM 104 N PHE A 6 -3.431 1.062 -2.026 1.00 15.00 N ATOM 105 CA PHE A 6 -3.374 -0.001 -3.066 1.00 15.00 C ATOM 106 C PHE A 6 -1.903 -0.301 -3.347 1.00 15.00 C ATOM 107 O PHE A 6 -1.513 -1.426 -3.591 1.00 15.00 O ATOM 108 CB PHE A 6 -4.062 0.590 -4.298 1.00 15.00 C ATOM 109 CG PHE A 6 -4.370 -0.515 -5.281 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.470 -1.354 -5.069 1.00 15.00 C ATOM 111 CD2 PHE A 6 -3.554 -0.700 -6.403 1.00 15.00 C ATOM 112 CE1 PHE A 6 -5.755 -2.379 -5.979 1.00 15.00 C ATOM 113 CE2 PHE A 6 -3.839 -1.725 -7.314 1.00 15.00 C ATOM 114 CZ PHE A 6 -4.939 -2.565 -7.101 1.00 15.00 C ATOM 0 H PHE A 6 -3.703 1.986 -2.361 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.862 -0.929 -2.768 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.981 1.098 -4.006 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.419 1.337 -4.764 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -6.099 -1.211 -4.203 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -2.705 -0.053 -6.566 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -6.604 -3.026 -5.815 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -3.210 -1.868 -8.181 1.00 15.00 H new ATOM 0 HZ PHE A 6 -5.158 -3.356 -7.803 1.00 15.00 H new ATOM 124 N PHE A 7 -1.082 0.713 -3.274 1.00 15.00 N ATOM 125 CA PHE A 7 0.379 0.533 -3.490 1.00 15.00 C ATOM 126 C PHE A 7 1.043 0.268 -2.145 1.00 15.00 C ATOM 127 O PHE A 7 1.745 -0.704 -1.983 1.00 15.00 O ATOM 128 CB PHE A 7 0.858 1.861 -4.082 1.00 15.00 C ATOM 129 CG PHE A 7 1.462 1.628 -5.446 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.452 0.653 -5.619 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.034 2.391 -6.539 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.013 0.441 -6.885 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.594 2.178 -7.804 1.00 15.00 C ATOM 134 CZ PHE A 7 2.583 1.203 -7.978 1.00 15.00 C ATOM 0 H PHE A 7 -1.368 1.671 -3.071 1.00 15.00 H new ATOM 0 HA PHE A 7 0.618 -0.302 -4.148 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.023 2.557 -4.159 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.595 2.319 -3.422 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.783 0.064 -4.776 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.271 3.144 -6.406 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.777 -0.310 -7.018 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.263 2.767 -8.647 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.014 1.039 -8.955 1.00 15.00 H new ATOM 144 N GLN A 8 0.805 1.115 -1.171 1.00 15.00 N ATOM 145 CA GLN A 8 1.389 0.903 0.182 1.00 15.00 C ATOM 146 C GLN A 8 1.208 -0.562 0.570 1.00 15.00 C ATOM 147 O GLN A 8 2.047 -1.159 1.207 1.00 15.00 O ATOM 148 CB GLN A 8 0.581 1.819 1.105 1.00 15.00 C ATOM 149 CG GLN A 8 0.855 3.285 0.746 1.00 15.00 C ATOM 150 CD GLN A 8 0.551 4.176 1.954 1.00 15.00 C ATOM 151 OE1 GLN A 8 1.200 5.182 2.158 1.00 15.00 O ATOM 152 NE2 GLN A 8 -0.414 3.848 2.771 1.00 15.00 N ATOM 0 H GLN A 8 0.226 1.950 -1.262 1.00 15.00 H new ATOM 0 HA GLN A 8 2.454 1.128 0.235 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.483 1.603 1.007 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.850 1.633 2.145 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.895 3.407 0.444 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.239 3.583 -0.103 1.00 15.00 H new ATOM 0 HE21 GLN A 8 -0.961 3.004 2.602 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -0.621 4.436 3.578 1.00 15.00 H new ATOM 161 N ASN A 9 0.135 -1.161 0.123 1.00 15.00 N ATOM 162 CA ASN A 9 -0.097 -2.606 0.405 1.00 15.00 C ATOM 163 C ASN A 9 1.060 -3.423 -0.180 1.00 15.00 C ATOM 164 O ASN A 9 1.187 -4.608 0.056 1.00 15.00 O ATOM 165 CB ASN A 9 -1.402 -2.947 -0.316 1.00 15.00 C ATOM 166 CG ASN A 9 -1.774 -4.405 -0.038 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.318 -4.988 0.927 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.591 -5.023 -0.846 1.00 15.00 N ATOM 0 H ASN A 9 -0.594 -0.707 -0.428 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.156 -2.824 1.471 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.200 -2.286 0.023 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.290 -2.788 -1.388 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.847 -5.994 -0.668 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -2.974 -4.535 -1.656 1.00 15.00 H new ATOM 175 N ARG A 10 1.897 -2.783 -0.954 1.00 15.00 N ATOM 176 CA ARG A 10 3.047 -3.488 -1.582 1.00 15.00 C ATOM 177 C ARG A 10 4.345 -2.709 -1.334 1.00 15.00 C ATOM 178 O ARG A 10 5.403 -3.082 -1.801 1.00 15.00 O ATOM 179 CB ARG A 10 2.730 -3.494 -3.071 1.00 15.00 C ATOM 180 CG ARG A 10 1.310 -4.008 -3.285 1.00 15.00 C ATOM 181 CD ARG A 10 1.245 -5.501 -2.939 1.00 15.00 C ATOM 182 NE ARG A 10 2.155 -6.185 -3.895 1.00 15.00 N ATOM 183 CZ ARG A 10 2.098 -5.925 -5.175 1.00 15.00 C ATOM 184 NH1 ARG A 10 1.029 -6.236 -5.858 1.00 15.00 N ATOM 185 NH2 ARG A 10 3.109 -5.355 -5.771 1.00 15.00 N ATOM 0 H ARG A 10 1.830 -1.790 -1.179 1.00 15.00 H new ATOM 0 HA ARG A 10 3.185 -4.491 -1.178 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.830 -2.488 -3.479 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.441 -4.126 -3.603 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.612 -3.449 -2.661 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.008 -3.851 -4.320 1.00 15.00 H new ATOM 0 HD2 ARG A 10 1.558 -5.677 -1.910 1.00 15.00 H new ATOM 0 HD3 ARG A 10 0.227 -5.879 -3.032 1.00 15.00 H new ATOM 0 HE ARG A 10 2.832 -6.865 -3.548 1.00 15.00 H new ATOM 0 HH11 ARG A 10 0.238 -6.682 -5.393 1.00 15.00 H new ATOM 0 HH12 ARG A 10 0.985 -6.033 -6.857 1.00 15.00 H new ATOM 0 HH21 ARG A 10 3.944 -5.112 -5.238 1.00 15.00 H new ATOM 0 HH22 ARG A 10 3.064 -5.152 -6.770 1.00 15.00 H new ATOM 199 N ARG A 11 4.264 -1.619 -0.615 1.00 15.00 N ATOM 200 CA ARG A 11 5.471 -0.795 -0.344 1.00 15.00 C ATOM 201 C ARG A 11 5.773 -0.860 1.133 1.00 15.00 C ATOM 202 O ARG A 11 6.870 -1.162 1.549 1.00 15.00 O ATOM 203 CB ARG A 11 5.077 0.637 -0.721 1.00 15.00 C ATOM 204 CG ARG A 11 4.074 0.623 -1.860 1.00 15.00 C ATOM 205 CD ARG A 11 4.565 1.527 -2.985 1.00 15.00 C ATOM 206 NE ARG A 11 4.704 2.864 -2.360 1.00 15.00 N ATOM 207 CZ ARG A 11 4.187 3.914 -2.935 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.874 4.574 -3.826 1.00 15.00 N ATOM 209 NH2 ARG A 11 2.982 4.304 -2.619 1.00 15.00 N ATOM 0 H ARG A 11 3.402 -1.264 -0.201 1.00 15.00 H new ATOM 0 HA ARG A 11 6.346 -1.134 -0.898 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.649 1.144 0.144 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.963 1.200 -1.014 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.942 -0.394 -2.229 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.101 0.963 -1.505 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.516 1.177 -3.388 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.857 1.549 -3.813 1.00 15.00 H new ATOM 0 HE ARG A 11 5.206 2.963 -1.477 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.815 4.269 -4.073 1.00 15.00 H new ATOM 0 HH12 ARG A 11 4.470 5.395 -4.276 1.00 15.00 H new ATOM 0 HH21 ARG A 11 2.445 3.787 -1.922 1.00 15.00 H new ATOM 0 HH22 ARG A 11 2.577 5.125 -3.069 1.00 15.00 H new ATOM 223 N MET A 12 4.782 -0.598 1.924 1.00 15.00 N ATOM 224 CA MET A 12 4.985 -0.659 3.403 1.00 15.00 C ATOM 225 C MET A 12 4.782 -2.093 3.868 1.00 15.00 C ATOM 226 O MET A 12 5.480 -2.581 4.734 1.00 15.00 O ATOM 227 CB MET A 12 3.971 0.284 4.045 1.00 15.00 C ATOM 228 CG MET A 12 2.620 0.128 3.388 1.00 15.00 C ATOM 229 SD MET A 12 1.330 0.725 4.510 1.00 15.00 S ATOM 230 CE MET A 12 1.789 2.474 4.470 1.00 15.00 C ATOM 0 H MET A 12 3.842 -0.345 1.621 1.00 15.00 H new ATOM 0 HA MET A 12 5.992 -0.353 3.687 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.891 0.072 5.111 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.312 1.315 3.950 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.592 0.688 2.453 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.444 -0.918 3.138 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.914 3.085 4.690 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.562 2.665 5.215 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.169 2.728 3.480 1.00 15.00 H new ATOM 240 N LYS A 13 3.867 -2.790 3.254 1.00 15.00 N ATOM 241 CA LYS A 13 3.661 -4.214 3.611 1.00 15.00 C ATOM 242 C LYS A 13 4.834 -5.005 3.030 1.00 15.00 C ATOM 243 O LYS A 13 5.060 -6.156 3.348 1.00 15.00 O ATOM 244 CB LYS A 13 2.354 -4.621 2.943 1.00 15.00 C ATOM 245 CG LYS A 13 1.276 -3.541 3.115 1.00 15.00 C ATOM 246 CD LYS A 13 1.301 -2.912 4.517 1.00 15.00 C ATOM 247 CE LYS A 13 0.438 -3.745 5.468 1.00 15.00 C ATOM 248 NZ LYS A 13 1.261 -3.896 6.700 1.00 15.00 N ATOM 0 H LYS A 13 3.255 -2.432 2.521 1.00 15.00 H new ATOM 0 HA LYS A 13 3.612 -4.393 4.685 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.526 -4.799 1.882 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.002 -5.560 3.371 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.422 -2.762 2.367 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.294 -3.978 2.932 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.325 -2.864 4.887 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.929 -1.888 4.474 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.507 -3.246 5.683 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.195 -4.715 5.034 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.689 -4.337 7.448 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.085 -4.496 6.495 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.584 -2.960 7.018 1.00 15.00 H new ATOM 262 N PHE A 14 5.585 -4.356 2.183 1.00 15.00 N ATOM 263 CA PHE A 14 6.771 -4.980 1.552 1.00 15.00 C ATOM 264 C PHE A 14 7.918 -4.992 2.557 1.00 15.00 C ATOM 265 O PHE A 14 8.897 -5.696 2.401 1.00 15.00 O ATOM 266 CB PHE A 14 7.081 -4.048 0.379 1.00 15.00 C ATOM 267 CG PHE A 14 7.284 -4.854 -0.882 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.307 -5.767 -1.296 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.450 -4.685 -1.638 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.496 -6.511 -2.466 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.639 -5.429 -2.809 1.00 15.00 C ATOM 272 CZ PHE A 14 7.662 -6.343 -3.222 1.00 15.00 C ATOM 0 H PHE A 14 5.416 -3.391 1.897 1.00 15.00 H new ATOM 0 HA PHE A 14 6.616 -6.010 1.231 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.264 -3.340 0.240 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.975 -3.464 0.595 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.408 -5.897 -0.713 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.204 -3.981 -1.318 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.742 -7.215 -2.786 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.538 -5.298 -3.393 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.808 -6.919 -4.124 1.00 15.00 H new ATOM 282 N LYS A 15 7.789 -4.216 3.599 1.00 15.00 N ATOM 283 CA LYS A 15 8.850 -4.169 4.640 1.00 15.00 C ATOM 284 C LYS A 15 8.208 -4.130 6.026 1.00 15.00 C ATOM 285 O LYS A 15 8.873 -3.960 7.029 1.00 15.00 O ATOM 286 CB LYS A 15 9.634 -2.878 4.377 1.00 15.00 C ATOM 287 CG LYS A 15 8.678 -1.702 4.145 1.00 15.00 C ATOM 288 CD LYS A 15 9.087 -0.959 2.873 1.00 15.00 C ATOM 289 CE LYS A 15 10.525 -0.449 3.014 1.00 15.00 C ATOM 290 NZ LYS A 15 10.643 0.654 2.020 1.00 15.00 N ATOM 0 H LYS A 15 6.988 -3.609 3.773 1.00 15.00 H new ATOM 0 HA LYS A 15 9.500 -5.043 4.603 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.285 -2.663 5.225 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.277 -3.008 3.506 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.654 -2.064 4.055 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.703 -1.025 4.999 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.009 -1.622 2.012 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.410 -0.123 2.695 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.719 -0.091 4.025 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.246 -1.241 2.812 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.602 1.054 2.057 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.460 0.283 1.066 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.949 1.397 2.242 1.00 15.00 H new ATOM 304 N LYS A 16 6.913 -4.277 6.079 1.00 15.00 N ATOM 305 CA LYS A 16 6.201 -4.241 7.371 1.00 15.00 C ATOM 306 C LYS A 16 6.763 -5.290 8.336 1.00 15.00 C ATOM 307 O LYS A 16 7.572 -6.094 7.900 1.00 15.00 O ATOM 308 CB LYS A 16 4.741 -4.515 7.000 1.00 15.00 C ATOM 309 CG LYS A 16 4.608 -5.884 6.324 1.00 15.00 C ATOM 310 CD LYS A 16 4.855 -6.984 7.350 1.00 15.00 C ATOM 311 CE LYS A 16 3.810 -8.091 7.188 1.00 15.00 C ATOM 312 NZ LYS A 16 4.444 -9.306 7.772 1.00 15.00 N ATOM 313 OXT LYS A 16 6.376 -5.273 9.491 1.00 15.00 O ATOM 0 H LYS A 16 6.316 -4.422 5.265 1.00 15.00 H new ATOM 0 HA LYS A 16 6.313 -3.291 7.893 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.120 -4.483 7.895 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.377 -3.735 6.331 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.614 -5.993 5.891 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.323 -5.968 5.506 1.00 15.00 H new ATOM 0 HD2 LYS A 16 5.856 -7.395 7.221 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.807 -6.571 8.358 1.00 15.00 H new ATOM 0 HE2 LYS A 16 2.885 -7.840 7.707 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.556 -8.244 6.139 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.788 -10.110 7.698 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.319 -9.524 7.253 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 4.669 -9.133 8.773 1.00 15.00 H new TER 327 LYS A 16