USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 171 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0291 USER MOD Single : A 6 LYS NZ :NH3+ -123:sc= 0.708 (180deg=-2.27!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.902 12.797 5.604 1.00 0.00 N ATOM 2 CA GLU A 1 -5.212 12.430 5.095 1.00 0.00 C ATOM 3 C GLU A 1 -5.106 11.977 3.637 1.00 0.00 C ATOM 4 O GLU A 1 -4.826 12.782 2.751 1.00 0.00 O ATOM 5 CB GLU A 1 -6.201 13.588 5.238 1.00 0.00 C ATOM 6 CG GLU A 1 -7.241 13.289 6.321 1.00 0.00 C ATOM 7 CD GLU A 1 -7.749 14.582 6.964 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.513 14.814 8.158 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.411 15.359 6.176 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.988 13.103 6.594 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.266 11.976 5.549 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.514 13.575 5.034 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.590 11.598 5.688 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.663 14.502 5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.702 13.763 4.286 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.077 12.742 5.886 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.802 12.647 7.085 1.00 0.00 H new ATOM 17 N MET A 2 -5.336 10.688 3.433 1.00 0.00 N ATOM 18 CA MET A 2 -5.269 10.118 2.099 1.00 0.00 C ATOM 19 C MET A 2 -6.221 8.928 1.963 1.00 0.00 C ATOM 20 O MET A 2 -6.583 8.300 2.957 1.00 0.00 O ATOM 21 CB MET A 2 -3.838 9.662 1.808 1.00 0.00 C ATOM 22 CG MET A 2 -3.291 10.341 0.551 1.00 0.00 C ATOM 23 SD MET A 2 -1.618 9.801 0.244 1.00 0.00 S ATOM 24 CE MET A 2 -1.615 9.797 -1.541 1.00 0.00 C ATOM 0 H MET A 2 -5.569 10.022 4.170 1.00 0.00 H new ATOM 0 HA MET A 2 -5.568 10.883 1.383 1.00 0.00 H new ATOM 0 HB2 MET A 2 -3.198 9.895 2.659 1.00 0.00 H new ATOM 0 HB3 MET A 2 -3.816 8.580 1.680 1.00 0.00 H new ATOM 0 HG2 MET A 2 -3.922 10.102 -0.305 1.00 0.00 H new ATOM 0 HG3 MET A 2 -3.316 11.424 0.673 1.00 0.00 H new ATOM 0 HE1 MET A 2 -0.636 9.481 -1.902 1.00 0.00 H new ATOM 0 HE2 MET A 2 -2.376 9.107 -1.905 1.00 0.00 H new ATOM 0 HE3 MET A 2 -1.830 10.801 -1.907 1.00 0.00 H new ATOM 34 N ARG A 3 -6.600 8.651 0.723 1.00 0.00 N ATOM 35 CA ARG A 3 -7.502 7.548 0.445 1.00 0.00 C ATOM 36 C ARG A 3 -6.752 6.217 0.515 1.00 0.00 C ATOM 37 O ARG A 3 -7.154 5.311 1.244 1.00 0.00 O ATOM 38 CB ARG A 3 -8.140 7.693 -0.939 1.00 0.00 C ATOM 39 CG ARG A 3 -9.539 7.076 -0.966 1.00 0.00 C ATOM 40 CD ARG A 3 -10.245 7.373 -2.290 1.00 0.00 C ATOM 41 NE ARG A 3 -11.343 8.341 -2.073 1.00 0.00 N ATOM 42 CZ ARG A 3 -12.578 8.001 -1.682 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.880 6.712 -1.463 1.00 0.00 N ATOM 44 NH2 ARG A 3 -13.511 8.946 -1.509 1.00 0.00 N ATOM 0 H ARG A 3 -6.298 9.172 -0.100 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.288 7.566 1.200 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.199 8.748 -1.207 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.511 7.209 -1.686 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.467 5.998 -0.822 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.130 7.470 -0.139 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.532 7.775 -3.010 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.641 6.451 -2.715 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.147 9.329 -2.231 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.169 5.992 -1.594 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.820 6.452 -1.165 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.281 9.926 -1.675 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.451 8.686 -1.211 1.00 0.00 H new ATOM 58 N LEU A 4 -5.674 6.140 -0.252 1.00 0.00 N ATOM 59 CA LEU A 4 -4.863 4.936 -0.285 1.00 0.00 C ATOM 60 C LEU A 4 -3.700 5.080 0.699 1.00 0.00 C ATOM 61 O LEU A 4 -2.725 5.776 0.415 1.00 0.00 O ATOM 62 CB LEU A 4 -4.422 4.626 -1.717 1.00 0.00 C ATOM 63 CG LEU A 4 -5.138 3.461 -2.403 1.00 0.00 C ATOM 64 CD1 LEU A 4 -5.258 2.260 -1.461 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.499 3.898 -2.949 1.00 0.00 C ATOM 0 H LEU A 4 -5.344 6.893 -0.856 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.448 4.075 0.038 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.566 5.521 -2.322 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.353 4.415 -1.709 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.536 3.145 -3.255 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.771 1.446 -1.973 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.263 1.931 -1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.826 2.547 -0.576 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.986 3.051 -3.432 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.122 4.256 -2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.360 4.698 -3.676 1.00 0.00 H new ATOM 77 N SER A 5 -3.840 4.413 1.834 1.00 0.00 N ATOM 78 CA SER A 5 -2.814 4.460 2.861 1.00 0.00 C ATOM 79 C SER A 5 -2.706 3.100 3.554 1.00 0.00 C ATOM 80 O SER A 5 -1.643 2.482 3.553 1.00 0.00 O ATOM 81 CB SER A 5 -3.110 5.556 3.886 1.00 0.00 C ATOM 82 OG SER A 5 -3.844 6.637 3.317 1.00 0.00 O ATOM 0 H SER A 5 -4.649 3.837 2.065 1.00 0.00 H new ATOM 0 HA SER A 5 -1.863 4.695 2.384 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.675 5.132 4.717 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.172 5.931 4.296 1.00 0.00 H new ATOM 0 HG SER A 5 -4.014 7.315 4.004 1.00 0.00 H new ATOM 88 N LYS A 6 -3.821 2.675 4.131 1.00 0.00 N ATOM 89 CA LYS A 6 -3.864 1.401 4.827 1.00 0.00 C ATOM 90 C LYS A 6 -3.700 0.266 3.814 1.00 0.00 C ATOM 91 O LYS A 6 -2.941 -0.674 4.047 1.00 0.00 O ATOM 92 CB LYS A 6 -5.137 1.294 5.670 1.00 0.00 C ATOM 93 CG LYS A 6 -4.842 0.663 7.032 1.00 0.00 C ATOM 94 CD LYS A 6 -4.172 -0.703 6.870 1.00 0.00 C ATOM 95 CE LYS A 6 -5.149 -1.728 6.289 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.885 -3.072 6.851 1.00 0.00 N ATOM 0 H LYS A 6 -4.701 3.191 4.130 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.035 1.323 5.531 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.569 2.285 5.810 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.878 0.695 5.141 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.195 1.323 7.610 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.769 0.553 7.594 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.304 -0.611 6.217 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.808 -1.050 7.837 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.173 -1.429 6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.053 -1.756 5.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.697 -3.741 6.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.058 -3.029 7.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.714 -3.392 7.391 1.00 0.00 H new ATOM 110 N PHE A 7 -4.424 0.390 2.712 1.00 0.00 N ATOM 111 CA PHE A 7 -4.369 -0.613 1.663 1.00 0.00 C ATOM 112 C PHE A 7 -3.126 -0.425 0.790 1.00 0.00 C ATOM 113 O PHE A 7 -2.639 -1.379 0.183 1.00 0.00 O ATOM 114 CB PHE A 7 -5.617 -0.427 0.798 1.00 0.00 C ATOM 115 CG PHE A 7 -5.586 -1.209 -0.517 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.734 -0.836 -1.509 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.410 -2.276 -0.693 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.705 -1.561 -2.729 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.381 -3.001 -1.913 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.530 -2.629 -2.906 1.00 0.00 C ATOM 0 H PHE A 7 -5.053 1.171 2.523 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.325 -1.609 2.104 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.492 -0.734 1.371 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.737 0.633 0.575 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.080 0.012 -1.369 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.086 -2.572 0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.028 -1.265 -3.517 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.035 -3.849 -2.053 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.509 -3.180 -3.834 1.00 0.00 H new ATOM 130 N PHE A 8 -2.648 0.810 0.755 1.00 0.00 N ATOM 131 CA PHE A 8 -1.471 1.135 -0.034 1.00 0.00 C ATOM 132 C PHE A 8 -0.203 0.583 0.622 1.00 0.00 C ATOM 133 O PHE A 8 0.610 -0.062 -0.038 1.00 0.00 O ATOM 134 CB PHE A 8 -1.379 2.661 -0.092 1.00 0.00 C ATOM 135 CG PHE A 8 -0.401 3.186 -1.144 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.773 3.239 -2.452 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.840 3.599 -0.773 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.135 3.726 -3.428 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.748 4.086 -1.751 1.00 0.00 C ATOM 140 CZ PHE A 8 1.376 4.140 -3.057 1.00 0.00 C ATOM 0 H PHE A 8 -3.054 1.598 1.260 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.555 0.695 -1.028 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.370 3.067 -0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.078 3.034 0.887 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.759 2.911 -2.747 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.135 3.557 0.265 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.160 3.768 -4.466 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.734 4.413 -1.457 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.066 4.512 -3.800 1.00 0.00 H new ATOM 150 N ARG A 9 -0.074 0.858 1.911 1.00 0.00 N ATOM 151 CA ARG A 9 1.081 0.398 2.663 1.00 0.00 C ATOM 152 C ARG A 9 0.930 -1.084 3.013 1.00 0.00 C ATOM 153 O ARG A 9 1.914 -1.758 3.313 1.00 0.00 O ATOM 154 CB ARG A 9 1.258 1.204 3.950 1.00 0.00 C ATOM 155 CG ARG A 9 2.497 2.097 3.873 1.00 0.00 C ATOM 156 CD ARG A 9 2.363 3.303 4.805 1.00 0.00 C ATOM 157 NE ARG A 9 1.702 4.421 4.095 1.00 0.00 N ATOM 158 CZ ARG A 9 1.820 5.708 4.447 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.574 6.049 5.500 1.00 0.00 N ATOM 160 NH2 ARG A 9 1.183 6.655 3.745 1.00 0.00 N ATOM 0 H ARG A 9 -0.751 1.394 2.454 1.00 0.00 H new ATOM 0 HA ARG A 9 1.962 0.539 2.037 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.374 1.817 4.123 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.347 0.526 4.799 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.382 1.521 4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.640 2.439 2.848 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.784 3.029 5.687 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.348 3.614 5.154 1.00 0.00 H new ATOM 0 HE ARG A 9 1.120 4.197 3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.059 5.328 6.035 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.663 7.029 5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.609 6.396 2.943 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.272 7.635 4.013 1.00 0.00 H new ATOM 174 N ASP A 10 -0.310 -1.548 2.964 1.00 0.00 N ATOM 175 CA ASP A 10 -0.603 -2.937 3.273 1.00 0.00 C ATOM 176 C ASP A 10 0.047 -3.837 2.220 1.00 0.00 C ATOM 177 O ASP A 10 0.183 -5.041 2.427 1.00 0.00 O ATOM 178 CB ASP A 10 -2.111 -3.200 3.253 1.00 0.00 C ATOM 179 CG ASP A 10 -2.783 -3.202 4.627 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.261 -2.496 5.517 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.806 -3.910 4.757 1.00 0.00 O ATOM 0 H ASP A 10 -1.124 -0.986 2.715 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.213 -3.151 4.268 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.589 -2.442 2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.291 -4.163 2.775 1.00 0.00 H new ATOM 186 N PHE A 11 0.432 -3.217 1.114 1.00 0.00 N ATOM 187 CA PHE A 11 1.065 -3.946 0.028 1.00 0.00 C ATOM 188 C PHE A 11 2.389 -3.294 -0.373 1.00 0.00 C ATOM 189 O PHE A 11 3.387 -3.982 -0.581 1.00 0.00 O ATOM 190 CB PHE A 11 0.104 -3.899 -1.162 1.00 0.00 C ATOM 191 CG PHE A 11 0.782 -4.117 -2.516 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.105 -5.374 -2.921 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.061 -3.052 -3.316 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.733 -5.577 -4.178 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.690 -3.254 -4.573 1.00 0.00 C ATOM 196 CZ PHE A 11 2.012 -4.512 -4.978 1.00 0.00 C ATOM 0 H PHE A 11 0.318 -2.217 0.947 1.00 0.00 H new ATOM 0 HA PHE A 11 1.276 -4.969 0.340 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.665 -4.659 -1.025 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.401 -2.933 -1.171 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.884 -6.219 -2.286 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.804 -2.053 -2.995 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.989 -6.576 -4.499 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.913 -2.409 -5.207 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.489 -4.666 -5.935 1.00 0.00 H new ATOM 206 N ILE A 12 2.355 -1.973 -0.469 1.00 0.00 N ATOM 207 CA ILE A 12 3.540 -1.220 -0.842 1.00 0.00 C ATOM 208 C ILE A 12 4.722 -1.682 0.011 1.00 0.00 C ATOM 209 O ILE A 12 5.839 -1.815 -0.489 1.00 0.00 O ATOM 210 CB ILE A 12 3.269 0.284 -0.754 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.373 0.748 -1.904 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.577 1.075 -0.691 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.207 1.122 -3.132 1.00 0.00 C ATOM 0 H ILE A 12 1.526 -1.405 -0.295 1.00 0.00 H new ATOM 0 HA ILE A 12 3.802 -1.413 -1.882 1.00 0.00 H new ATOM 0 HB ILE A 12 2.730 0.480 0.173 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.670 -0.043 -2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.782 1.607 -1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.355 2.140 -0.629 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.144 0.771 0.189 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.165 0.878 -1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.546 1.448 -3.935 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.892 1.930 -2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.778 0.254 -3.462 1.00 0.00 H new ATOM 225 N LEU A 13 4.438 -1.914 1.284 1.00 0.00 N ATOM 226 CA LEU A 13 5.464 -2.359 2.211 1.00 0.00 C ATOM 227 C LEU A 13 6.230 -3.530 1.593 1.00 0.00 C ATOM 228 O LEU A 13 7.403 -3.739 1.899 1.00 0.00 O ATOM 229 CB LEU A 13 4.851 -2.677 3.577 1.00 0.00 C ATOM 230 CG LEU A 13 4.287 -4.090 3.746 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.942 -4.370 5.210 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.089 -4.315 2.821 1.00 0.00 C ATOM 0 H LEU A 13 3.511 -1.802 1.695 1.00 0.00 H new ATOM 0 HA LEU A 13 6.187 -1.563 2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.612 -2.517 4.341 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.051 -1.962 3.769 1.00 0.00 H new ATOM 0 HG LEU A 13 5.057 -4.804 3.455 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.543 -5.380 5.303 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.841 -4.277 5.820 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.196 -3.653 5.552 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.707 -5.326 2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.306 -3.595 3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.400 -4.184 1.785 1.00 0.00 H new ATOM 244 N GLN A 14 5.537 -4.263 0.735 1.00 0.00 N ATOM 245 CA GLN A 14 6.138 -5.408 0.072 1.00 0.00 C ATOM 246 C GLN A 14 7.164 -4.943 -0.963 1.00 0.00 C ATOM 247 O GLN A 14 6.852 -4.127 -1.829 1.00 0.00 O ATOM 248 CB GLN A 14 5.069 -6.290 -0.576 1.00 0.00 C ATOM 249 CG GLN A 14 5.529 -7.746 -0.649 1.00 0.00 C ATOM 250 CD GLN A 14 4.517 -8.605 -1.410 1.00 0.00 C ATOM 251 OE1 GLN A 14 3.565 -8.116 -1.994 1.00 0.00 O ATOM 252 NE2 GLN A 14 4.777 -9.909 -1.372 1.00 0.00 N ATOM 0 H GLN A 14 4.564 -4.087 0.483 1.00 0.00 H new ATOM 0 HA GLN A 14 6.653 -6.008 0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.144 -6.226 -0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.849 -5.924 -1.579 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.500 -7.800 -1.142 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.661 -8.140 0.359 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.592 -10.252 -0.864 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.161 -10.566 -1.851 1.00 0.00 H new ATOM 261 N ARG A 15 8.368 -5.483 -0.839 1.00 0.00 N ATOM 262 CA ARG A 15 9.443 -5.133 -1.752 1.00 0.00 C ATOM 263 C ARG A 15 9.191 -5.751 -3.128 1.00 0.00 C ATOM 264 O ARG A 15 9.200 -5.049 -4.139 1.00 0.00 O ATOM 265 CB ARG A 15 10.795 -5.616 -1.223 1.00 0.00 C ATOM 266 CG ARG A 15 11.182 -4.869 0.055 1.00 0.00 C ATOM 267 CD ARG A 15 12.289 -3.849 -0.221 1.00 0.00 C ATOM 268 NE ARG A 15 11.733 -2.684 -0.947 1.00 0.00 N ATOM 269 CZ ARG A 15 10.925 -1.770 -0.394 1.00 0.00 C ATOM 270 NH1 ARG A 15 10.574 -1.878 0.895 1.00 0.00 N ATOM 271 NH2 ARG A 15 10.469 -0.746 -1.130 1.00 0.00 N ATOM 0 H ARG A 15 8.623 -6.160 -0.120 1.00 0.00 H new ATOM 0 HA ARG A 15 9.467 -4.046 -1.836 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.750 -6.687 -1.023 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.562 -5.465 -1.983 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.308 -4.361 0.463 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.518 -5.581 0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.737 -3.523 0.718 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.082 -4.310 -0.810 1.00 0.00 H new ATOM 0 HE ARG A 15 11.981 -2.571 -1.930 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.922 -2.656 1.455 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.959 -1.182 1.316 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.737 -0.663 -2.111 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.854 -0.050 -0.709 1.00 0.00 H new ATOM 285 N LYS A 16 8.973 -7.058 -3.125 1.00 0.00 N ATOM 286 CA LYS A 16 8.719 -7.778 -4.361 1.00 0.00 C ATOM 287 C LYS A 16 7.810 -6.937 -5.258 1.00 0.00 C ATOM 288 O LYS A 16 6.697 -6.587 -4.867 1.00 0.00 O ATOM 289 CB LYS A 16 8.169 -9.175 -4.063 1.00 0.00 C ATOM 290 CG LYS A 16 9.300 -10.202 -3.976 1.00 0.00 C ATOM 291 CD LYS A 16 10.075 -10.054 -2.665 1.00 0.00 C ATOM 292 CE LYS A 16 9.252 -10.564 -1.481 1.00 0.00 C ATOM 293 NZ LYS A 16 9.576 -11.978 -1.194 1.00 0.00 N ATOM 0 H LYS A 16 8.967 -7.637 -2.285 1.00 0.00 H new ATOM 0 HA LYS A 16 9.648 -7.937 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.614 -9.159 -3.125 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.467 -9.467 -4.843 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.888 -11.209 -4.048 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.978 -10.074 -4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.011 -10.609 -2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.334 -9.007 -2.508 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.453 -9.953 -0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.189 -10.466 -1.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.008 -12.307 -0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.362 -12.560 -2.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.587 -12.063 -0.963 1.00 0.00 H new ATOM 307 N LYS A 17 8.315 -6.638 -6.445 1.00 0.00 N ATOM 308 CA LYS A 17 7.562 -5.844 -7.402 1.00 0.00 C ATOM 309 C LYS A 17 6.619 -6.759 -8.185 1.00 0.00 C ATOM 310 O LYS A 17 5.530 -7.083 -7.715 1.00 0.00 O ATOM 311 CB LYS A 17 8.509 -5.034 -8.288 1.00 0.00 C ATOM 312 CG LYS A 17 9.041 -3.807 -7.544 1.00 0.00 C ATOM 313 CD LYS A 17 7.936 -2.767 -7.341 1.00 0.00 C ATOM 314 CE LYS A 17 8.296 -1.445 -8.023 1.00 0.00 C ATOM 315 NZ LYS A 17 7.074 -0.760 -8.500 1.00 0.00 N ATOM 0 H LYS A 17 9.237 -6.931 -6.767 1.00 0.00 H new ATOM 0 HA LYS A 17 6.941 -5.112 -6.886 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.342 -5.661 -8.605 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.987 -4.718 -9.191 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.443 -4.110 -6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.863 -3.364 -8.106 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.997 -3.145 -7.745 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.780 -2.600 -6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.831 -0.802 -7.324 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.966 -1.632 -8.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.335 0.135 -8.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.579 -1.369 -9.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.448 -0.564 -7.693 1.00 0.00 H new TER 329 LYS A 17