USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=5 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+ 175:sc= -0.418 (180deg=-0.524) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -116:sc=-0.000342 (180deg=-0.112) USER MOD Single : A 8 GLN : amide:sc= -2.85 K(o=-2.9,f=-6.6!) USER MOD Single : A 9 ASN : amide:sc= -0.221 K(o=-0.22,f=-3.1) USER MOD Single : A 12 MET CE :methyl 135:sc= -7.14! (180deg=-12.2!) USER MOD Single : A 13 LYS NZ :NH3+ -148:sc= -0.125 (180deg=-0.188) USER MOD Single : A 15 LYS NZ :NH3+ 138:sc= -1.59 (180deg=-4.56!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.649 8.277 0.566 1.00 15.00 N ATOM 2 CA ARG A 1 -6.331 7.451 1.607 1.00 15.00 C ATOM 3 C ARG A 1 -6.591 6.031 1.089 1.00 15.00 C ATOM 4 O ARG A 1 -6.973 5.154 1.840 1.00 15.00 O ATOM 5 CB ARG A 1 -7.651 8.173 1.896 1.00 15.00 C ATOM 6 CG ARG A 1 -8.495 8.257 0.621 1.00 15.00 C ATOM 7 CD ARG A 1 -9.968 8.026 0.965 1.00 15.00 C ATOM 8 NE ARG A 1 -10.547 9.390 1.113 1.00 15.00 N ATOM 9 CZ ARG A 1 -11.719 9.660 0.606 1.00 15.00 C ATOM 10 NH1 ARG A 1 -11.855 9.801 -0.685 1.00 15.00 N ATOM 11 NH2 ARG A 1 -12.755 9.789 1.388 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.558 9.256 0.904 1.00 15.00 H new ATOM 0 H2 ARG A 1 -4.704 7.887 0.378 1.00 15.00 H new ATOM 0 H3 ARG A 1 -6.210 8.264 -0.310 1.00 15.00 H new ATOM 0 HA ARG A 1 -5.721 7.347 2.505 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -8.202 7.642 2.672 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -7.451 9.175 2.276 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -8.369 9.233 0.153 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -8.158 7.512 -0.100 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -10.474 7.466 0.179 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -10.073 7.451 1.885 1.00 15.00 H new ATOM 0 HE ARG A 1 -10.028 10.113 1.611 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -11.045 9.700 -1.297 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -12.771 10.012 -1.081 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -12.650 9.679 2.397 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -13.671 10.000 0.991 1.00 15.00 H new ATOM 27 N GLN A 2 -6.392 5.796 -0.181 1.00 15.00 N ATOM 28 CA GLN A 2 -6.633 4.444 -0.732 1.00 15.00 C ATOM 29 C GLN A 2 -5.689 4.148 -1.892 1.00 15.00 C ATOM 30 O GLN A 2 -4.916 3.217 -1.845 1.00 15.00 O ATOM 31 CB GLN A 2 -8.043 4.488 -1.242 1.00 15.00 C ATOM 32 CG GLN A 2 -9.017 4.345 -0.079 1.00 15.00 C ATOM 33 CD GLN A 2 -10.339 3.764 -0.585 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.951 4.308 -1.483 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.808 2.674 -0.043 1.00 15.00 N ATOM 0 H GLN A 2 -6.072 6.489 -0.857 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.470 3.671 0.020 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.221 5.428 -1.764 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.204 3.687 -1.964 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.592 3.696 0.687 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -9.189 5.316 0.386 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.294 2.217 0.711 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.688 2.278 -0.373 1.00 15.00 H new ATOM 44 N ILE A 3 -5.766 4.919 -2.947 1.00 15.00 N ATOM 45 CA ILE A 3 -4.881 4.673 -4.119 1.00 15.00 C ATOM 46 C ILE A 3 -3.501 4.238 -3.643 1.00 15.00 C ATOM 47 O ILE A 3 -2.952 3.255 -4.104 1.00 15.00 O ATOM 48 CB ILE A 3 -4.798 5.978 -4.896 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.881 7.168 -3.946 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.951 6.048 -5.897 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.890 8.240 -4.390 1.00 15.00 C ATOM 0 H ILE A 3 -6.405 5.708 -3.045 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.275 3.879 -4.753 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.845 6.013 -5.424 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.893 7.573 -3.940 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.658 6.851 -2.927 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.893 6.983 -6.454 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.884 5.208 -6.589 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.900 6.003 -5.363 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.948 9.092 -3.712 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.880 7.831 -4.374 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -4.134 8.564 -5.402 1.00 15.00 H new ATOM 63 N LYS A 4 -2.954 4.941 -2.691 1.00 15.00 N ATOM 64 CA LYS A 4 -1.637 4.544 -2.152 1.00 15.00 C ATOM 65 C LYS A 4 -1.818 3.270 -1.360 1.00 15.00 C ATOM 66 O LYS A 4 -1.034 2.357 -1.444 1.00 15.00 O ATOM 67 CB LYS A 4 -1.199 5.680 -1.231 1.00 15.00 C ATOM 68 CG LYS A 4 -0.512 6.752 -2.056 1.00 15.00 C ATOM 69 CD LYS A 4 -1.532 7.375 -2.989 1.00 15.00 C ATOM 70 CE LYS A 4 -1.038 8.747 -3.454 1.00 15.00 C ATOM 71 NZ LYS A 4 -1.396 9.680 -2.349 1.00 15.00 N ATOM 0 H LYS A 4 -3.367 5.772 -2.267 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.896 4.370 -2.932 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.062 6.099 -0.714 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.521 5.303 -0.465 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -0.082 7.513 -1.404 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.309 6.320 -2.628 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.696 6.726 -3.849 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.490 7.477 -2.480 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.037 8.740 -3.632 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -1.514 9.042 -4.389 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -2.088 10.376 -2.693 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -1.808 9.142 -1.560 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.542 10.174 -2.022 1.00 15.00 H new ATOM 85 N ILE A 5 -2.876 3.192 -0.615 1.00 15.00 N ATOM 86 CA ILE A 5 -3.152 1.960 0.167 1.00 15.00 C ATOM 87 C ILE A 5 -3.093 0.778 -0.782 1.00 15.00 C ATOM 88 O ILE A 5 -2.730 -0.320 -0.416 1.00 15.00 O ATOM 89 CB ILE A 5 -4.566 2.161 0.706 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.638 3.483 1.492 1.00 15.00 C ATOM 91 CG2 ILE A 5 -4.936 0.998 1.627 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.282 3.802 2.131 1.00 15.00 C ATOM 0 H ILE A 5 -3.569 3.934 -0.512 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.443 1.776 0.974 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.266 2.198 -0.129 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.932 4.294 0.825 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.403 3.412 2.265 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -5.946 1.144 2.010 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -4.892 0.063 1.068 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.234 0.956 2.460 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.351 4.740 2.682 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.004 2.999 2.814 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.525 3.894 1.352 1.00 15.00 H new ATOM 104 N PHE A 6 -3.410 1.023 -2.018 1.00 15.00 N ATOM 105 CA PHE A 6 -3.330 -0.066 -3.032 1.00 15.00 C ATOM 106 C PHE A 6 -1.853 -0.330 -3.325 1.00 15.00 C ATOM 107 O PHE A 6 -1.433 -1.448 -3.551 1.00 15.00 O ATOM 108 CB PHE A 6 -4.050 0.473 -4.273 1.00 15.00 C ATOM 109 CG PHE A 6 -5.292 -0.348 -4.533 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.178 -1.669 -4.979 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.558 0.214 -4.325 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.329 -2.429 -5.221 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.709 -0.546 -4.566 1.00 15.00 C ATOM 114 CZ PHE A 6 -7.594 -1.868 -5.013 1.00 15.00 C ATOM 0 H PHE A 6 -3.721 1.927 -2.373 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.785 -1.000 -2.702 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.317 1.519 -4.125 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.387 0.432 -5.137 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -4.202 -2.103 -5.137 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.646 1.233 -3.979 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -6.240 -3.448 -5.568 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.685 -0.113 -4.407 1.00 15.00 H new ATOM 0 HZ PHE A 6 -8.482 -2.455 -5.197 1.00 15.00 H new ATOM 124 N PHE A 7 -1.062 0.710 -3.287 1.00 15.00 N ATOM 125 CA PHE A 7 0.403 0.574 -3.522 1.00 15.00 C ATOM 126 C PHE A 7 1.103 0.383 -2.183 1.00 15.00 C ATOM 127 O PHE A 7 1.915 -0.503 -2.019 1.00 15.00 O ATOM 128 CB PHE A 7 0.819 1.900 -4.160 1.00 15.00 C ATOM 129 CG PHE A 7 1.535 1.635 -5.464 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.657 0.797 -5.488 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.077 2.226 -6.647 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.322 0.553 -6.697 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.741 1.981 -7.855 1.00 15.00 C ATOM 134 CZ PHE A 7 2.863 1.144 -7.880 1.00 15.00 C ATOM 0 H PHE A 7 -1.376 1.662 -3.100 1.00 15.00 H new ATOM 0 HA PHE A 7 0.660 -0.276 -4.154 1.00 15.00 H new ATOM 0 HB2 PHE A 7 -0.059 2.521 -4.336 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.470 2.452 -3.482 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.009 0.339 -4.575 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.211 2.871 -6.628 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.189 -0.091 -6.716 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.388 2.438 -8.768 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.374 0.954 -8.812 1.00 15.00 H new ATOM 144 N GLN A 8 0.773 1.199 -1.215 1.00 15.00 N ATOM 145 CA GLN A 8 1.386 1.054 0.129 1.00 15.00 C ATOM 146 C GLN A 8 1.225 -0.395 0.574 1.00 15.00 C ATOM 147 O GLN A 8 2.088 -0.966 1.203 1.00 15.00 O ATOM 148 CB GLN A 8 0.598 1.996 1.039 1.00 15.00 C ATOM 149 CG GLN A 8 0.809 3.444 0.583 1.00 15.00 C ATOM 150 CD GLN A 8 0.426 4.395 1.717 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.585 4.209 2.366 1.00 15.00 O ATOM 152 NE2 GLN A 8 1.194 5.414 1.986 1.00 15.00 N ATOM 0 H GLN A 8 0.101 1.962 -1.303 1.00 15.00 H new ATOM 0 HA GLN A 8 2.448 1.297 0.148 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.462 1.745 1.009 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.924 1.878 2.072 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.850 3.599 0.299 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.204 3.651 -0.300 1.00 15.00 H new ATOM 0 HE21 GLN A 8 2.042 5.571 1.442 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.946 6.054 2.740 1.00 15.00 H new ATOM 161 N ASN A 9 0.142 -1.014 0.186 1.00 15.00 N ATOM 162 CA ASN A 9 -0.066 -2.449 0.528 1.00 15.00 C ATOM 163 C ASN A 9 1.101 -3.264 -0.035 1.00 15.00 C ATOM 164 O ASN A 9 1.265 -4.430 0.260 1.00 15.00 O ATOM 165 CB ASN A 9 -1.367 -2.842 -0.172 1.00 15.00 C ATOM 166 CG ASN A 9 -1.670 -4.318 0.097 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.255 -4.861 1.102 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.381 -4.993 -0.763 1.00 15.00 N ATOM 0 H ASN A 9 -0.609 -0.585 -0.355 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.118 -2.626 1.602 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.187 -2.221 0.188 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.282 -2.668 -1.245 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.589 -5.977 -0.592 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -2.729 -4.537 -1.606 1.00 15.00 H new ATOM 175 N ARG A 10 1.903 -2.642 -0.859 1.00 15.00 N ATOM 176 CA ARG A 10 3.057 -3.346 -1.469 1.00 15.00 C ATOM 177 C ARG A 10 4.350 -2.556 -1.237 1.00 15.00 C ATOM 178 O ARG A 10 5.399 -2.913 -1.737 1.00 15.00 O ATOM 179 CB ARG A 10 2.745 -3.393 -2.960 1.00 15.00 C ATOM 180 CG ARG A 10 1.336 -3.937 -3.169 1.00 15.00 C ATOM 181 CD ARG A 10 1.297 -5.427 -2.800 1.00 15.00 C ATOM 182 NE ARG A 10 1.405 -6.177 -4.079 1.00 15.00 N ATOM 183 CZ ARG A 10 2.251 -5.806 -5.007 1.00 15.00 C ATOM 184 NH1 ARG A 10 3.534 -5.955 -4.817 1.00 15.00 N ATOM 185 NH2 ARG A 10 1.813 -5.289 -6.121 1.00 15.00 N ATOM 0 H ARG A 10 1.802 -1.665 -1.135 1.00 15.00 H new ATOM 0 HA ARG A 10 3.201 -4.337 -1.039 1.00 15.00 H new ATOM 0 HB2 ARG A 10 2.829 -2.395 -3.391 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.470 -4.024 -3.474 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.627 -3.382 -2.555 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.034 -3.801 -4.207 1.00 15.00 H new ATOM 0 HD2 ARG A 10 2.117 -5.683 -2.129 1.00 15.00 H new ATOM 0 HD3 ARG A 10 0.371 -5.675 -2.281 1.00 15.00 H new ATOM 0 HE ARG A 10 0.812 -6.992 -4.236 1.00 15.00 H new ATOM 0 HH11 ARG A 10 3.877 -6.360 -3.946 1.00 15.00 H new ATOM 0 HH12 ARG A 10 4.193 -5.666 -5.540 1.00 15.00 H new ATOM 0 HH21 ARG A 10 0.811 -5.173 -6.270 1.00 15.00 H new ATOM 0 HH22 ARG A 10 2.473 -5.000 -6.843 1.00 15.00 H new ATOM 199 N ARG A 11 4.286 -1.470 -0.501 1.00 15.00 N ATOM 200 CA ARG A 11 5.500 -0.659 -0.263 1.00 15.00 C ATOM 201 C ARG A 11 5.816 -0.659 1.227 1.00 15.00 C ATOM 202 O ARG A 11 6.959 -0.708 1.636 1.00 15.00 O ATOM 203 CB ARG A 11 5.104 0.734 -0.775 1.00 15.00 C ATOM 204 CG ARG A 11 4.661 1.641 0.371 1.00 15.00 C ATOM 205 CD ARG A 11 5.841 2.298 1.072 1.00 15.00 C ATOM 206 NE ARG A 11 7.010 2.174 0.166 1.00 15.00 N ATOM 207 CZ ARG A 11 8.143 1.706 0.612 1.00 15.00 C ATOM 208 NH1 ARG A 11 8.802 2.360 1.530 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.619 0.587 0.139 1.00 15.00 N ATOM 0 H ARG A 11 3.437 -1.118 -0.058 1.00 15.00 H new ATOM 0 HA ARG A 11 6.396 -1.028 -0.761 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.949 1.187 -1.294 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.296 0.641 -1.501 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.994 2.412 -0.015 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.090 1.058 1.094 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.628 3.346 1.285 1.00 15.00 H new ATOM 0 HD3 ARG A 11 6.041 1.813 2.027 1.00 15.00 H new ATOM 0 HE ARG A 11 6.927 2.456 -0.811 1.00 15.00 H new ATOM 0 HH11 ARG A 11 8.431 3.236 1.898 1.00 15.00 H new ATOM 0 HH12 ARG A 11 9.688 1.995 1.879 1.00 15.00 H new ATOM 0 HH21 ARG A 11 8.105 0.078 -0.580 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.505 0.222 0.488 1.00 15.00 H new ATOM 223 N MET A 12 4.797 -0.633 2.033 1.00 15.00 N ATOM 224 CA MET A 12 5.017 -0.660 3.507 1.00 15.00 C ATOM 225 C MET A 12 4.756 -2.071 4.007 1.00 15.00 C ATOM 226 O MET A 12 5.361 -2.530 4.955 1.00 15.00 O ATOM 227 CB MET A 12 4.060 0.348 4.143 1.00 15.00 C ATOM 228 CG MET A 12 2.779 0.466 3.344 1.00 15.00 C ATOM 229 SD MET A 12 1.440 1.015 4.437 1.00 15.00 S ATOM 230 CE MET A 12 0.070 0.207 3.572 1.00 15.00 C ATOM 0 H MET A 12 3.821 -0.594 1.739 1.00 15.00 H new ATOM 0 HA MET A 12 6.039 -0.389 3.771 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.829 0.040 5.163 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.544 1.323 4.206 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.911 1.175 2.527 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.527 -0.495 2.895 1.00 15.00 H new ATOM 0 HE1 MET A 12 -0.580 -0.282 4.297 1.00 15.00 H new ATOM 0 HE2 MET A 12 -0.500 0.952 3.018 1.00 15.00 H new ATOM 0 HE3 MET A 12 0.465 -0.536 2.879 1.00 15.00 H new ATOM 240 N LYS A 13 3.906 -2.784 3.332 1.00 15.00 N ATOM 241 CA LYS A 13 3.663 -4.188 3.712 1.00 15.00 C ATOM 242 C LYS A 13 4.749 -5.030 3.046 1.00 15.00 C ATOM 243 O LYS A 13 4.867 -6.221 3.258 1.00 15.00 O ATOM 244 CB LYS A 13 2.298 -4.537 3.138 1.00 15.00 C ATOM 245 CG LYS A 13 1.323 -3.362 3.262 1.00 15.00 C ATOM 246 CD LYS A 13 1.399 -2.697 4.644 1.00 15.00 C ATOM 247 CE LYS A 13 0.344 -3.315 5.566 1.00 15.00 C ATOM 248 NZ LYS A 13 1.054 -4.408 6.284 1.00 15.00 N ATOM 0 H LYS A 13 3.369 -2.450 2.531 1.00 15.00 H new ATOM 0 HA LYS A 13 3.684 -4.360 4.788 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.403 -4.816 2.089 1.00 15.00 H new ATOM 0 HB3 LYS A 13 1.893 -5.404 3.659 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.545 -2.624 2.491 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.307 -3.713 3.084 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.393 -2.831 5.070 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.234 -1.623 4.553 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.052 -2.577 6.263 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.501 -3.701 4.996 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.388 -5.180 6.487 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.829 -4.766 5.691 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.442 -4.042 7.177 1.00 15.00 H new ATOM 262 N PHE A 14 5.543 -4.383 2.233 1.00 15.00 N ATOM 263 CA PHE A 14 6.642 -5.066 1.518 1.00 15.00 C ATOM 264 C PHE A 14 7.835 -5.223 2.451 1.00 15.00 C ATOM 265 O PHE A 14 8.703 -6.047 2.236 1.00 15.00 O ATOM 266 CB PHE A 14 6.969 -4.117 0.363 1.00 15.00 C ATOM 267 CG PHE A 14 7.092 -4.901 -0.922 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.045 -5.731 -1.340 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.254 -4.798 -1.696 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.160 -6.458 -2.530 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.369 -5.525 -2.887 1.00 15.00 C ATOM 272 CZ PHE A 14 7.322 -6.355 -3.304 1.00 15.00 C ATOM 0 H PHE A 14 5.467 -3.385 2.036 1.00 15.00 H new ATOM 0 HA PHE A 14 6.383 -6.066 1.169 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.188 -3.363 0.267 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.899 -3.587 0.567 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.148 -5.810 -0.744 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.062 -4.158 -1.374 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.352 -7.099 -2.851 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.266 -5.445 -3.484 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.411 -6.916 -4.223 1.00 15.00 H new ATOM 282 N LYS A 15 7.877 -4.439 3.491 1.00 15.00 N ATOM 283 CA LYS A 15 9.011 -4.541 4.452 1.00 15.00 C ATOM 284 C LYS A 15 8.461 -4.564 5.877 1.00 15.00 C ATOM 285 O LYS A 15 9.195 -4.535 6.845 1.00 15.00 O ATOM 286 CB LYS A 15 9.871 -3.290 4.222 1.00 15.00 C ATOM 287 CG LYS A 15 9.053 -2.211 3.515 1.00 15.00 C ATOM 288 CD LYS A 15 7.993 -1.679 4.468 1.00 15.00 C ATOM 289 CE LYS A 15 8.243 -0.192 4.761 1.00 15.00 C ATOM 290 NZ LYS A 15 8.303 0.479 3.430 1.00 15.00 N ATOM 0 H LYS A 15 7.177 -3.733 3.718 1.00 15.00 H new ATOM 0 HA LYS A 15 9.597 -5.448 4.308 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.238 -2.912 5.176 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.745 -3.546 3.623 1.00 15.00 H new ATOM 0 HG2 LYS A 15 9.704 -1.400 3.188 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.582 -2.622 2.622 1.00 15.00 H new ATOM 0 HD2 LYS A 15 7.003 -1.810 4.032 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.010 -2.248 5.397 1.00 15.00 H new ATOM 0 HE2 LYS A 15 7.444 0.226 5.374 1.00 15.00 H new ATOM 0 HE3 LYS A 15 9.173 -0.053 5.312 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 7.785 1.380 3.472 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.295 0.662 3.178 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 7.871 -0.136 2.711 1.00 15.00 H new ATOM 304 N LYS A 16 7.164 -4.605 6.000 1.00 15.00 N ATOM 305 CA LYS A 16 6.524 -4.619 7.330 1.00 15.00 C ATOM 306 C LYS A 16 7.097 -5.737 8.204 1.00 15.00 C ATOM 307 O LYS A 16 6.766 -5.773 9.378 1.00 15.00 O ATOM 308 CB LYS A 16 5.037 -4.821 7.020 1.00 15.00 C ATOM 309 CG LYS A 16 4.822 -6.135 6.261 1.00 15.00 C ATOM 310 CD LYS A 16 5.107 -7.310 7.188 1.00 15.00 C ATOM 311 CE LYS A 16 4.041 -8.392 6.998 1.00 15.00 C ATOM 312 NZ LYS A 16 3.877 -9.011 8.342 1.00 15.00 N ATOM 313 OXT LYS A 16 7.857 -6.539 7.685 1.00 15.00 O ATOM 0 H LYS A 16 6.514 -4.630 5.215 1.00 15.00 H new ATOM 0 HA LYS A 16 6.698 -3.706 7.900 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.464 -4.832 7.947 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.666 -3.986 6.426 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.798 -6.190 5.891 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.478 -6.177 5.392 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.095 -7.719 6.978 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.116 -6.973 8.225 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.103 -7.964 6.643 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.354 -9.130 6.259 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 3.161 -9.764 8.293 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 4.784 -9.416 8.651 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 3.571 -8.287 9.023 1.00 15.00 H new TER 327 LYS A 16