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 Set 1.1: A 8 GLN : amide:sc= -1.63 K(o=-1.7,f=-3.9!) USER MOD Set 1.2: A 12 MET CE :methyl 158:sc= -0.0425 (180deg=-0.851) USER MOD Single : A 1 ARG N :NH3+ 158:sc= -0.498 (180deg=-1.76!) USER MOD Single : A 2 GLN : amide:sc= -0.0103 K(o=-0.01,f=-1.1) USER MOD Single : A 4 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00552) USER MOD Single : A 9 ASN : amide:sc= -0.0554 K(o=-0.055,f=-3.1!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -4.154 8.960 0.451 1.00 15.00 N ATOM 2 CA ARG A 1 -5.416 8.522 1.122 1.00 15.00 C ATOM 3 C ARG A 1 -5.611 7.008 0.973 1.00 15.00 C ATOM 4 O ARG A 1 -5.305 6.249 1.871 1.00 15.00 O ATOM 5 CB ARG A 1 -6.556 9.296 0.447 1.00 15.00 C ATOM 6 CG ARG A 1 -6.239 9.578 -1.028 1.00 15.00 C ATOM 7 CD ARG A 1 -7.546 9.716 -1.812 1.00 15.00 C ATOM 8 NE ARG A 1 -8.241 10.883 -1.199 1.00 15.00 N ATOM 9 CZ ARG A 1 -8.231 12.040 -1.801 1.00 15.00 C ATOM 10 NH1 ARG A 1 -7.128 12.735 -1.859 1.00 15.00 N ATOM 11 NH2 ARG A 1 -9.323 12.502 -2.344 1.00 15.00 N ATOM 0 H1 ARG A 1 -4.212 9.975 0.231 1.00 15.00 H new ATOM 0 H2 ARG A 1 -3.347 8.788 1.084 1.00 15.00 H new ATOM 0 H3 ARG A 1 -4.024 8.422 -0.429 1.00 15.00 H new ATOM 0 HA ARG A 1 -5.388 8.728 2.192 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -7.481 8.723 0.520 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -6.721 10.237 0.972 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -5.651 10.491 -1.117 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -5.637 8.770 -1.443 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -7.355 9.883 -2.872 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -8.150 8.812 -1.735 1.00 15.00 H new ATOM 0 HE ARG A 1 -8.725 10.777 -0.308 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -6.274 12.373 -1.434 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -7.120 13.640 -2.330 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -10.185 11.959 -2.298 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -9.315 13.407 -2.815 1.00 15.00 H new ATOM 27 N GLN A 2 -6.117 6.562 -0.145 1.00 15.00 N ATOM 28 CA GLN A 2 -6.327 5.107 -0.338 1.00 15.00 C ATOM 29 C GLN A 2 -5.570 4.612 -1.562 1.00 15.00 C ATOM 30 O GLN A 2 -4.963 3.571 -1.533 1.00 15.00 O ATOM 31 CB GLN A 2 -7.818 4.942 -0.544 1.00 15.00 C ATOM 32 CG GLN A 2 -8.551 5.179 0.776 1.00 15.00 C ATOM 33 CD GLN A 2 -10.016 4.759 0.630 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.316 3.776 -0.017 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.946 5.468 1.209 1.00 15.00 N ATOM 0 H GLN A 2 -6.393 7.148 -0.933 1.00 15.00 H new ATOM 0 HA GLN A 2 -5.964 4.532 0.514 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.171 5.646 -1.298 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.035 3.941 -0.916 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.076 4.609 1.575 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.489 6.231 1.055 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.694 6.294 1.752 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.925 5.197 1.118 1.00 15.00 H new ATOM 44 N ILE A 3 -5.597 5.344 -2.641 1.00 15.00 N ATOM 45 CA ILE A 3 -4.856 4.901 -3.854 1.00 15.00 C ATOM 46 C ILE A 3 -3.532 4.268 -3.438 1.00 15.00 C ATOM 47 O ILE A 3 -3.109 3.258 -3.965 1.00 15.00 O ATOM 48 CB ILE A 3 -4.605 6.149 -4.687 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.427 7.358 -3.771 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.796 6.386 -5.620 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.259 8.211 -4.259 1.00 15.00 C ATOM 0 H ILE A 3 -6.099 6.227 -2.735 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.420 4.161 -4.422 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.699 6.011 -5.277 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.341 7.952 -3.756 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.245 7.027 -2.749 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.618 7.280 -6.218 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.918 5.527 -6.280 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.701 6.520 -5.028 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.137 9.072 -3.601 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.346 7.616 -4.251 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.459 8.555 -5.274 1.00 15.00 H new ATOM 63 N LYS A 4 -2.897 4.857 -2.464 1.00 15.00 N ATOM 64 CA LYS A 4 -1.615 4.307 -1.960 1.00 15.00 C ATOM 65 C LYS A 4 -1.879 2.993 -1.262 1.00 15.00 C ATOM 66 O LYS A 4 -1.099 2.075 -1.338 1.00 15.00 O ATOM 67 CB LYS A 4 -1.088 5.342 -0.956 1.00 15.00 C ATOM 68 CG LYS A 4 -1.077 6.728 -1.592 1.00 15.00 C ATOM 69 CD LYS A 4 -0.574 6.620 -3.026 1.00 15.00 C ATOM 70 CE LYS A 4 0.850 6.052 -3.041 1.00 15.00 C ATOM 71 NZ LYS A 4 1.277 6.119 -4.467 1.00 15.00 N ATOM 0 H LYS A 4 -3.217 5.703 -1.993 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.897 4.126 -2.760 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.715 5.347 -0.064 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.081 5.071 -0.637 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -2.080 7.155 -1.577 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.436 7.398 -1.019 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.237 5.977 -3.605 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -0.588 7.602 -3.500 1.00 15.00 H new ATOM 0 HE2 LYS A 4 1.514 6.635 -2.402 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.870 5.027 -2.671 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 2.217 5.685 -4.569 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.593 5.606 -5.059 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 1.320 7.113 -4.770 1.00 15.00 H new ATOM 85 N ILE A 5 -2.982 2.888 -0.599 1.00 15.00 N ATOM 86 CA ILE A 5 -3.310 1.625 0.092 1.00 15.00 C ATOM 87 C ILE A 5 -3.182 0.500 -0.917 1.00 15.00 C ATOM 88 O ILE A 5 -2.816 -0.612 -0.601 1.00 15.00 O ATOM 89 CB ILE A 5 -4.752 1.805 0.538 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.799 2.738 1.753 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.354 0.449 0.925 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.620 3.725 1.757 1.00 15.00 C ATOM 0 H ILE A 5 -3.677 3.628 -0.504 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.663 1.391 0.938 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.326 2.235 -0.283 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.738 3.292 1.750 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.781 2.146 2.668 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.387 0.587 1.243 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.326 -0.220 0.065 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.778 0.015 1.742 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.688 4.370 2.633 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.682 3.171 1.786 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.653 4.335 0.854 1.00 15.00 H new ATOM 104 N PHE A 6 -3.453 0.816 -2.149 1.00 15.00 N ATOM 105 CA PHE A 6 -3.317 -0.206 -3.225 1.00 15.00 C ATOM 106 C PHE A 6 -1.826 -0.456 -3.456 1.00 15.00 C ATOM 107 O PHE A 6 -1.390 -1.571 -3.665 1.00 15.00 O ATOM 108 CB PHE A 6 -3.970 0.413 -4.463 1.00 15.00 C ATOM 109 CG PHE A 6 -4.979 -0.552 -5.040 1.00 15.00 C ATOM 110 CD1 PHE A 6 -6.124 -0.887 -4.310 1.00 15.00 C ATOM 111 CD2 PHE A 6 -4.766 -1.111 -6.307 1.00 15.00 C ATOM 112 CE1 PHE A 6 -7.059 -1.782 -4.847 1.00 15.00 C ATOM 113 CE2 PHE A 6 -5.699 -2.006 -6.842 1.00 15.00 C ATOM 114 CZ PHE A 6 -6.846 -2.341 -6.112 1.00 15.00 C ATOM 0 H PHE A 6 -3.763 1.737 -2.460 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.787 -1.159 -2.980 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.459 1.351 -4.198 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.210 0.649 -5.208 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -6.287 -0.456 -3.333 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -3.882 -0.851 -6.870 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.944 -2.040 -4.285 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -5.535 -2.438 -7.818 1.00 15.00 H new ATOM 0 HZ PHE A 6 -7.567 -3.031 -6.525 1.00 15.00 H new ATOM 124 N PHE A 7 -1.045 0.587 -3.384 1.00 15.00 N ATOM 125 CA PHE A 7 0.429 0.451 -3.557 1.00 15.00 C ATOM 126 C PHE A 7 1.057 0.189 -2.197 1.00 15.00 C ATOM 127 O PHE A 7 1.770 -0.770 -2.017 1.00 15.00 O ATOM 128 CB PHE A 7 0.886 1.800 -4.117 1.00 15.00 C ATOM 129 CG PHE A 7 1.430 1.621 -5.518 1.00 15.00 C ATOM 130 CD1 PHE A 7 0.745 0.820 -6.441 1.00 15.00 C ATOM 131 CD2 PHE A 7 2.618 2.260 -5.893 1.00 15.00 C ATOM 132 CE1 PHE A 7 1.249 0.658 -7.737 1.00 15.00 C ATOM 133 CE2 PHE A 7 3.122 2.096 -7.189 1.00 15.00 C ATOM 134 CZ PHE A 7 2.439 1.296 -8.112 1.00 15.00 C ATOM 0 H PHE A 7 -1.369 1.538 -3.211 1.00 15.00 H new ATOM 0 HA PHE A 7 0.713 -0.369 -4.217 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.051 2.500 -4.129 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.653 2.230 -3.472 1.00 15.00 H new ATOM 0 HD1 PHE A 7 -0.172 0.327 -6.153 1.00 15.00 H new ATOM 0 HD2 PHE A 7 3.146 2.879 -5.183 1.00 15.00 H new ATOM 0 HE1 PHE A 7 0.720 0.041 -8.448 1.00 15.00 H new ATOM 0 HE2 PHE A 7 4.039 2.588 -7.477 1.00 15.00 H new ATOM 0 HZ PHE A 7 2.828 1.171 -9.112 1.00 15.00 H new ATOM 144 N GLN A 8 0.775 1.022 -1.230 1.00 15.00 N ATOM 145 CA GLN A 8 1.318 0.808 0.141 1.00 15.00 C ATOM 146 C GLN A 8 1.177 -0.670 0.498 1.00 15.00 C ATOM 147 O GLN A 8 2.034 -1.259 1.118 1.00 15.00 O ATOM 148 CB GLN A 8 0.440 1.678 1.038 1.00 15.00 C ATOM 149 CG GLN A 8 0.672 3.152 0.692 1.00 15.00 C ATOM 150 CD GLN A 8 0.131 4.035 1.819 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.708 3.613 2.589 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.581 5.254 1.950 1.00 15.00 N ATOM 0 H GLN A 8 0.186 1.848 -1.334 1.00 15.00 H new ATOM 0 HA GLN A 8 2.372 1.068 0.242 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.610 1.420 0.900 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.677 1.496 2.086 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.736 3.339 0.549 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.176 3.398 -0.247 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.286 5.610 1.304 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.228 5.850 2.698 1.00 15.00 H new ATOM 161 N ASN A 9 0.120 -1.287 0.038 1.00 15.00 N ATOM 162 CA ASN A 9 -0.071 -2.745 0.284 1.00 15.00 C ATOM 163 C ASN A 9 1.107 -3.513 -0.322 1.00 15.00 C ATOM 164 O ASN A 9 1.272 -4.699 -0.114 1.00 15.00 O ATOM 165 CB ASN A 9 -1.362 -3.106 -0.450 1.00 15.00 C ATOM 166 CG ASN A 9 -1.716 -4.569 -0.177 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.304 -5.131 0.819 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.467 -5.215 -1.026 1.00 15.00 N ATOM 0 H ASN A 9 -0.622 -0.840 -0.500 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.125 -2.990 1.345 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.173 -2.457 -0.120 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.241 -2.945 -1.521 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.708 -6.191 -0.854 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -2.813 -4.744 -1.862 1.00 15.00 H new ATOM 175 N ARG A 10 1.917 -2.829 -1.085 1.00 15.00 N ATOM 176 CA ARG A 10 3.085 -3.476 -1.736 1.00 15.00 C ATOM 177 C ARG A 10 4.360 -2.670 -1.452 1.00 15.00 C ATOM 178 O ARG A 10 5.423 -2.992 -1.939 1.00 15.00 O ATOM 179 CB ARG A 10 2.787 -3.468 -3.245 1.00 15.00 C ATOM 180 CG ARG A 10 1.305 -3.203 -3.502 1.00 15.00 C ATOM 181 CD ARG A 10 0.909 -3.762 -4.875 1.00 15.00 C ATOM 182 NE ARG A 10 1.185 -5.224 -4.827 1.00 15.00 N ATOM 183 CZ ARG A 10 0.975 -5.914 -3.735 1.00 15.00 C ATOM 184 NH1 ARG A 10 -0.222 -5.975 -3.221 1.00 15.00 N ATOM 185 NH2 ARG A 10 1.966 -6.540 -3.158 1.00 15.00 N ATOM 0 H ARG A 10 1.814 -1.834 -1.286 1.00 15.00 H new ATOM 0 HA ARG A 10 3.241 -4.488 -1.361 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.389 -2.703 -3.735 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.071 -4.425 -3.682 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.702 -3.668 -2.722 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.105 -2.132 -3.463 1.00 15.00 H new ATOM 0 HD2 ARG A 10 -0.144 -3.572 -5.083 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.482 -3.284 -5.669 1.00 15.00 H new ATOM 0 HE ARG A 10 1.543 -5.695 -5.658 1.00 15.00 H new ATOM 0 HH11 ARG A 10 -0.995 -5.485 -3.670 1.00 15.00 H new ATOM 0 HH12 ARG A 10 -0.385 -6.513 -2.370 1.00 15.00 H new ATOM 0 HH21 ARG A 10 2.903 -6.491 -3.559 1.00 15.00 H new ATOM 0 HH22 ARG A 10 1.803 -7.078 -2.307 1.00 15.00 H new ATOM 199 N ARG A 11 4.256 -1.617 -0.682 1.00 15.00 N ATOM 200 CA ARG A 11 5.445 -0.777 -0.376 1.00 15.00 C ATOM 201 C ARG A 11 5.706 -0.824 1.111 1.00 15.00 C ATOM 202 O ARG A 11 6.799 -1.094 1.562 1.00 15.00 O ATOM 203 CB ARG A 11 5.054 0.651 -0.768 1.00 15.00 C ATOM 204 CG ARG A 11 4.051 0.634 -1.907 1.00 15.00 C ATOM 205 CD ARG A 11 4.532 1.548 -3.033 1.00 15.00 C ATOM 206 NE ARG A 11 4.747 2.871 -2.394 1.00 15.00 N ATOM 207 CZ ARG A 11 4.367 3.964 -2.998 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.790 4.224 -4.206 1.00 15.00 N ATOM 209 NH2 ARG A 11 3.568 4.798 -2.394 1.00 15.00 N ATOM 0 H ARG A 11 3.387 -1.303 -0.249 1.00 15.00 H new ATOM 0 HA ARG A 11 6.336 -1.117 -0.904 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.627 1.167 0.092 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.942 1.209 -1.066 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.927 -0.383 -2.279 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.075 0.964 -1.550 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.452 1.172 -3.480 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.793 1.612 -3.832 1.00 15.00 H new ATOM 0 HE ARG A 11 5.194 2.926 -1.479 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.418 3.573 -4.678 1.00 15.00 H new ATOM 0 HH12 ARG A 11 4.493 5.078 -4.678 1.00 15.00 H new ATOM 0 HH21 ARG A 11 3.240 4.597 -1.449 1.00 15.00 H new ATOM 0 HH22 ARG A 11 3.271 5.652 -2.866 1.00 15.00 H new ATOM 223 N MET A 12 4.687 -0.574 1.875 1.00 15.00 N ATOM 224 CA MET A 12 4.860 -0.615 3.358 1.00 15.00 C ATOM 225 C MET A 12 4.712 -2.052 3.828 1.00 15.00 C ATOM 226 O MET A 12 5.411 -2.496 4.709 1.00 15.00 O ATOM 227 CB MET A 12 3.793 0.283 3.980 1.00 15.00 C ATOM 228 CG MET A 12 2.464 0.063 3.302 1.00 15.00 C ATOM 229 SD MET A 12 1.125 0.559 4.416 1.00 15.00 S ATOM 230 CE MET A 12 1.608 2.294 4.592 1.00 15.00 C ATOM 0 H MET A 12 3.749 -0.345 1.547 1.00 15.00 H new ATOM 0 HA MET A 12 5.846 -0.258 3.656 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.705 0.070 5.045 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.088 1.328 3.887 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.415 0.640 2.379 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.353 -0.986 3.028 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.745 2.882 4.903 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.394 2.379 5.342 1.00 15.00 H new ATOM 0 HE3 MET A 12 1.977 2.668 3.637 1.00 15.00 H new ATOM 240 N LYS A 13 3.844 -2.798 3.208 1.00 15.00 N ATOM 241 CA LYS A 13 3.701 -4.227 3.585 1.00 15.00 C ATOM 242 C LYS A 13 4.934 -4.966 3.068 1.00 15.00 C ATOM 243 O LYS A 13 5.216 -6.089 3.434 1.00 15.00 O ATOM 244 CB LYS A 13 2.447 -4.716 2.872 1.00 15.00 C ATOM 245 CG LYS A 13 1.303 -3.700 2.998 1.00 15.00 C ATOM 246 CD LYS A 13 1.237 -3.073 4.397 1.00 15.00 C ATOM 247 CE LYS A 13 0.447 -3.990 5.333 1.00 15.00 C ATOM 248 NZ LYS A 13 1.257 -4.060 6.580 1.00 15.00 N ATOM 0 H LYS A 13 3.229 -2.480 2.459 1.00 15.00 H new ATOM 0 HA LYS A 13 3.620 -4.387 4.660 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.669 -4.889 1.819 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.136 -5.672 3.293 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.434 -2.913 2.255 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.356 -4.192 2.777 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.244 -2.920 4.786 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.763 -2.093 4.345 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.547 -3.590 5.531 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.311 -4.979 4.895 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.778 -4.672 7.271 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.196 -4.451 6.363 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.364 -3.105 6.979 1.00 15.00 H new ATOM 262 N PHE A 14 5.677 -4.303 2.223 1.00 15.00 N ATOM 263 CA PHE A 14 6.916 -4.879 1.654 1.00 15.00 C ATOM 264 C PHE A 14 8.003 -4.867 2.720 1.00 15.00 C ATOM 265 O PHE A 14 9.007 -5.546 2.621 1.00 15.00 O ATOM 266 CB PHE A 14 7.275 -3.907 0.526 1.00 15.00 C ATOM 267 CG PHE A 14 7.854 -4.648 -0.671 1.00 15.00 C ATOM 268 CD1 PHE A 14 8.325 -5.966 -0.546 1.00 15.00 C ATOM 269 CD2 PHE A 14 7.925 -4.003 -1.914 1.00 15.00 C ATOM 270 CE1 PHE A 14 8.860 -6.630 -1.658 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.460 -4.669 -3.023 1.00 15.00 C ATOM 272 CZ PHE A 14 8.927 -5.981 -2.895 1.00 15.00 C ATOM 0 H PHE A 14 5.465 -3.360 1.898 1.00 15.00 H new ATOM 0 HA PHE A 14 6.805 -5.906 1.307 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.386 -3.355 0.221 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.997 -3.175 0.888 1.00 15.00 H new ATOM 0 HD1 PHE A 14 8.275 -6.468 0.409 1.00 15.00 H new ATOM 0 HD2 PHE A 14 7.566 -2.990 -2.016 1.00 15.00 H new ATOM 0 HE1 PHE A 14 9.221 -7.643 -1.560 1.00 15.00 H new ATOM 0 HE2 PHE A 14 8.512 -4.169 -3.979 1.00 15.00 H new ATOM 0 HZ PHE A 14 9.340 -6.493 -3.752 1.00 15.00 H new ATOM 282 N LYS A 15 7.797 -4.085 3.741 1.00 15.00 N ATOM 283 CA LYS A 15 8.800 -3.994 4.837 1.00 15.00 C ATOM 284 C LYS A 15 8.083 -3.995 6.182 1.00 15.00 C ATOM 285 O LYS A 15 8.556 -4.556 7.147 1.00 15.00 O ATOM 286 CB LYS A 15 9.546 -2.669 4.621 1.00 15.00 C ATOM 287 CG LYS A 15 8.571 -1.540 4.260 1.00 15.00 C ATOM 288 CD LYS A 15 9.056 -0.830 2.994 1.00 15.00 C ATOM 289 CE LYS A 15 10.438 -0.218 3.245 1.00 15.00 C ATOM 290 NZ LYS A 15 10.426 1.077 2.510 1.00 15.00 N ATOM 0 H LYS A 15 6.970 -3.500 3.864 1.00 15.00 H new ATOM 0 HA LYS A 15 9.492 -4.836 4.831 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.095 -2.405 5.525 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.281 -2.787 3.825 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.572 -1.945 4.102 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.500 -0.829 5.083 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.105 -1.536 2.165 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.349 -0.051 2.708 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.615 -0.066 4.310 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.231 -0.871 2.881 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.341 1.556 2.635 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.263 0.900 1.498 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.666 1.681 2.883 1.00 15.00 H new ATOM 304 N LYS A 16 6.927 -3.384 6.209 1.00 15.00 N ATOM 305 CA LYS A 16 6.065 -3.303 7.424 1.00 15.00 C ATOM 306 C LYS A 16 6.712 -3.877 8.697 1.00 15.00 C ATOM 307 O LYS A 16 6.034 -4.596 9.412 1.00 15.00 O ATOM 308 CB LYS A 16 4.812 -4.070 6.997 1.00 15.00 C ATOM 309 CG LYS A 16 5.176 -5.385 6.291 1.00 15.00 C ATOM 310 CD LYS A 16 6.008 -6.260 7.219 1.00 15.00 C ATOM 311 CE LYS A 16 5.621 -7.729 7.026 1.00 15.00 C ATOM 312 NZ LYS A 16 6.487 -8.481 7.977 1.00 15.00 N ATOM 313 OXT LYS A 16 7.860 -3.554 8.955 1.00 15.00 O ATOM 0 H LYS A 16 6.528 -2.915 5.396 1.00 15.00 H new ATOM 0 HA LYS A 16 5.866 -2.273 7.719 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.197 -4.282 7.872 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.213 -3.450 6.330 1.00 15.00 H new ATOM 0 HG2 LYS A 16 4.269 -5.913 5.996 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.734 -5.175 5.378 1.00 15.00 H new ATOM 0 HD2 LYS A 16 7.069 -6.123 7.010 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.846 -5.964 8.256 1.00 15.00 H new ATOM 0 HE2 LYS A 16 4.565 -7.891 7.241 1.00 15.00 H new ATOM 0 HE3 LYS A 16 5.790 -8.051 5.998 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 6.281 -9.498 7.904 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 7.486 -8.313 7.744 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 6.299 -8.158 8.948 1.00 15.00 H new TER 327 LYS A 16