USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=1 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 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -1.28 K(o=-1.3,f=-2!) 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 -7.196 14.512 3.553 1.00 0.00 N ATOM 2 CA GLU A 1 -7.555 13.700 2.403 1.00 0.00 C ATOM 3 C GLU A 1 -6.587 12.523 2.263 1.00 0.00 C ATOM 4 O GLU A 1 -5.406 12.716 1.977 1.00 0.00 O ATOM 5 CB GLU A 1 -7.585 14.540 1.125 1.00 0.00 C ATOM 6 CG GLU A 1 -8.838 14.241 0.301 1.00 0.00 C ATOM 7 CD GLU A 1 -8.473 13.600 -1.039 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.197 14.315 -2.013 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.481 12.310 -1.047 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.860 15.308 3.637 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.240 13.932 4.415 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.230 14.879 3.431 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.558 13.305 2.561 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.558 15.599 1.381 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.696 14.334 0.529 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.495 13.574 0.860 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.392 15.163 0.128 1.00 0.00 H new ATOM 17 N MET A 2 -7.124 11.329 2.469 1.00 0.00 N ATOM 18 CA MET A 2 -6.322 10.121 2.370 1.00 0.00 C ATOM 19 C MET A 2 -7.188 8.919 1.989 1.00 0.00 C ATOM 20 O MET A 2 -8.063 8.512 2.753 1.00 0.00 O ATOM 21 CB MET A 2 -5.635 9.852 3.710 1.00 0.00 C ATOM 22 CG MET A 2 -4.134 10.138 3.624 1.00 0.00 C ATOM 23 SD MET A 2 -3.761 11.689 4.425 1.00 0.00 S ATOM 24 CE MET A 2 -2.414 12.252 3.398 1.00 0.00 C ATOM 0 H MET A 2 -8.104 11.172 2.704 1.00 0.00 H new ATOM 0 HA MET A 2 -5.573 10.267 1.592 1.00 0.00 H new ATOM 0 HB2 MET A 2 -6.084 10.474 4.484 1.00 0.00 H new ATOM 0 HB3 MET A 2 -5.795 8.814 4.003 1.00 0.00 H new ATOM 0 HG2 MET A 2 -3.574 9.331 4.097 1.00 0.00 H new ATOM 0 HG3 MET A 2 -3.821 10.174 2.580 1.00 0.00 H new ATOM 0 HE1 MET A 2 -2.058 13.216 3.761 1.00 0.00 H new ATOM 0 HE2 MET A 2 -1.601 11.527 3.435 1.00 0.00 H new ATOM 0 HE3 MET A 2 -2.760 12.357 2.370 1.00 0.00 H new ATOM 34 N ARG A 3 -6.914 8.382 0.809 1.00 0.00 N ATOM 35 CA ARG A 3 -7.657 7.234 0.319 1.00 0.00 C ATOM 36 C ARG A 3 -6.788 5.976 0.371 1.00 0.00 C ATOM 37 O ARG A 3 -7.152 4.991 1.011 1.00 0.00 O ATOM 38 CB ARG A 3 -8.131 7.458 -1.119 1.00 0.00 C ATOM 39 CG ARG A 3 -9.472 6.766 -1.369 1.00 0.00 C ATOM 40 CD ARG A 3 -10.073 7.200 -2.707 1.00 0.00 C ATOM 41 NE ARG A 3 -11.324 7.956 -2.478 1.00 0.00 N ATOM 42 CZ ARG A 3 -12.293 8.100 -3.394 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.160 7.542 -4.604 1.00 0.00 N ATOM 44 NH2 ARG A 3 -13.395 8.803 -3.097 1.00 0.00 N ATOM 0 H ARG A 3 -6.188 8.721 0.178 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.528 7.105 0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.228 8.527 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.385 7.075 -1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.334 5.685 -1.362 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.164 7.004 -0.561 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.360 7.818 -3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.275 6.325 -3.325 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.458 8.395 -1.567 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.321 7.007 -4.830 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.897 7.652 -5.300 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.496 9.228 -2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.133 8.913 -3.793 1.00 0.00 H new ATOM 58 N LEU A 4 -5.654 6.050 -0.311 1.00 0.00 N ATOM 59 CA LEU A 4 -4.729 4.930 -0.349 1.00 0.00 C ATOM 60 C LEU A 4 -3.626 5.150 0.688 1.00 0.00 C ATOM 61 O LEU A 4 -2.702 5.930 0.460 1.00 0.00 O ATOM 62 CB LEU A 4 -4.204 4.718 -1.770 1.00 0.00 C ATOM 63 CG LEU A 4 -4.828 3.558 -2.549 1.00 0.00 C ATOM 64 CD1 LEU A 4 -4.915 2.299 -1.683 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.191 3.953 -3.124 1.00 0.00 C ATOM 0 H LEU A 4 -5.355 6.868 -0.842 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.239 4.005 -0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.362 5.636 -2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.127 4.557 -1.718 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.178 3.325 -3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.362 1.490 -2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.914 2.007 -1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.530 2.502 -0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.612 3.111 -3.673 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.863 4.229 -2.311 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.070 4.801 -3.798 1.00 0.00 H new ATOM 77 N SER A 5 -3.757 4.449 1.803 1.00 0.00 N ATOM 78 CA SER A 5 -2.783 4.558 2.875 1.00 0.00 C ATOM 79 C SER A 5 -2.694 3.234 3.638 1.00 0.00 C ATOM 80 O SER A 5 -1.606 2.687 3.816 1.00 0.00 O ATOM 81 CB SER A 5 -3.139 5.698 3.831 1.00 0.00 C ATOM 82 OG SER A 5 -2.779 5.399 5.177 1.00 0.00 O ATOM 0 H SER A 5 -4.524 3.802 1.988 1.00 0.00 H new ATOM 0 HA SER A 5 -1.812 4.782 2.432 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.631 6.609 3.514 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.210 5.895 3.777 1.00 0.00 H new ATOM 0 HG SER A 5 -3.021 6.152 5.755 1.00 0.00 H new ATOM 88 N LYS A 6 -3.853 2.758 4.069 1.00 0.00 N ATOM 89 CA LYS A 6 -3.919 1.508 4.809 1.00 0.00 C ATOM 90 C LYS A 6 -3.743 0.337 3.840 1.00 0.00 C ATOM 91 O LYS A 6 -2.995 -0.598 4.122 1.00 0.00 O ATOM 92 CB LYS A 6 -5.210 1.440 5.628 1.00 0.00 C ATOM 93 CG LYS A 6 -5.032 0.545 6.856 1.00 0.00 C ATOM 94 CD LYS A 6 -4.318 -0.757 6.487 1.00 0.00 C ATOM 95 CE LYS A 6 -4.561 -1.835 7.546 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.654 -1.642 8.701 1.00 0.00 N ATOM 0 H LYS A 6 -4.753 3.214 3.920 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.105 1.449 5.532 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.499 2.443 5.943 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.019 1.055 5.007 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.459 1.075 7.617 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.006 0.319 7.290 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.672 -1.108 5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.248 -0.574 6.388 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.598 -1.798 7.880 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.401 -2.822 7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.832 -2.382 9.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.666 -1.700 8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.826 -0.708 9.125 1.00 0.00 H new ATOM 110 N PHE A 7 -4.443 0.427 2.719 1.00 0.00 N ATOM 111 CA PHE A 7 -4.373 -0.613 1.707 1.00 0.00 C ATOM 112 C PHE A 7 -3.129 -0.445 0.833 1.00 0.00 C ATOM 113 O PHE A 7 -2.648 -1.409 0.238 1.00 0.00 O ATOM 114 CB PHE A 7 -5.620 -0.471 0.833 1.00 0.00 C ATOM 115 CG PHE A 7 -5.569 -1.287 -0.461 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.719 -0.926 -1.460 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.374 -2.372 -0.612 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.671 -1.683 -2.660 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.326 -3.130 -1.813 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.476 -2.769 -2.811 1.00 0.00 C ATOM 0 H PHE A 7 -5.062 1.205 2.489 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.319 -1.592 2.183 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.492 -0.778 1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.758 0.581 0.582 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.081 -0.063 -1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.050 -2.658 0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.996 -1.397 -3.453 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.965 -3.993 -1.933 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.440 -3.345 -3.724 1.00 0.00 H new ATOM 130 N PHE A 8 -2.643 0.787 0.782 1.00 0.00 N ATOM 131 CA PHE A 8 -1.464 1.094 -0.011 1.00 0.00 C ATOM 132 C PHE A 8 -0.200 0.538 0.649 1.00 0.00 C ATOM 133 O PHE A 8 0.608 -0.120 -0.005 1.00 0.00 O ATOM 134 CB PHE A 8 -1.359 2.619 -0.083 1.00 0.00 C ATOM 135 CG PHE A 8 -0.324 3.124 -1.091 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.592 3.072 -2.424 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.862 3.624 -0.655 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.368 3.540 -3.359 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.822 4.092 -1.591 1.00 0.00 C ATOM 140 CZ PHE A 8 1.554 4.041 -2.922 1.00 0.00 C ATOM 0 H PHE A 8 -3.044 1.584 1.277 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.553 0.645 -1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.335 3.028 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.106 3.003 0.905 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.535 2.675 -2.770 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.074 3.665 0.403 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.156 3.498 -4.417 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.765 4.488 -1.245 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.284 4.399 -3.633 1.00 0.00 H new ATOM 150 N ARG A 9 -0.069 0.823 1.936 1.00 0.00 N ATOM 151 CA ARG A 9 1.083 0.359 2.692 1.00 0.00 C ATOM 152 C ARG A 9 0.937 -1.127 3.023 1.00 0.00 C ATOM 153 O ARG A 9 1.923 -1.799 3.322 1.00 0.00 O ATOM 154 CB ARG A 9 1.244 1.151 3.991 1.00 0.00 C ATOM 155 CG ARG A 9 2.460 2.077 3.921 1.00 0.00 C ATOM 156 CD ARG A 9 2.391 2.981 2.688 1.00 0.00 C ATOM 157 NE ARG A 9 1.940 4.336 3.078 1.00 0.00 N ATOM 158 CZ ARG A 9 2.696 5.214 3.751 1.00 0.00 C ATOM 159 NH1 ARG A 9 3.944 4.886 4.112 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.204 6.421 4.061 1.00 0.00 N ATOM 0 H ARG A 9 -0.741 1.369 2.475 1.00 0.00 H new ATOM 0 HA ARG A 9 1.968 0.512 2.075 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.345 1.739 4.177 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.354 0.463 4.829 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.508 2.688 4.822 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.373 1.482 3.890 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.370 3.037 2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.705 2.558 1.954 1.00 0.00 H new ATOM 0 HE ARG A 9 0.995 4.619 2.818 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.319 3.968 3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.519 5.555 4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.254 6.671 3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.779 7.090 4.573 1.00 0.00 H new ATOM 174 N ASP A 10 -0.300 -1.596 2.959 1.00 0.00 N ATOM 175 CA ASP A 10 -0.588 -2.991 3.248 1.00 0.00 C ATOM 176 C ASP A 10 0.072 -3.875 2.187 1.00 0.00 C ATOM 177 O ASP A 10 0.214 -5.081 2.379 1.00 0.00 O ATOM 178 CB ASP A 10 -2.093 -3.261 3.220 1.00 0.00 C ATOM 179 CG ASP A 10 -2.748 -3.417 4.594 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.497 -2.537 5.446 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.485 -4.412 4.761 1.00 0.00 O ATOM 0 H ASP A 10 -1.115 -1.035 2.711 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.201 -3.216 4.242 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.584 -2.444 2.691 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.273 -4.168 2.643 1.00 0.00 H new ATOM 186 N PHE A 11 0.456 -3.238 1.090 1.00 0.00 N ATOM 187 CA PHE A 11 1.096 -3.951 -0.003 1.00 0.00 C ATOM 188 C PHE A 11 2.410 -3.277 -0.402 1.00 0.00 C ATOM 189 O PHE A 11 3.415 -3.950 -0.625 1.00 0.00 O ATOM 190 CB PHE A 11 0.133 -3.908 -1.191 1.00 0.00 C ATOM 191 CG PHE A 11 0.793 -4.204 -2.539 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.380 -5.411 -2.758 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.792 -3.261 -3.519 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.993 -5.687 -4.009 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.405 -3.537 -4.770 1.00 0.00 C ATOM 196 CZ PHE A 11 1.992 -4.742 -4.988 1.00 0.00 C ATOM 0 H PHE A 11 0.336 -2.237 0.935 1.00 0.00 H new ATOM 0 HA PHE A 11 1.321 -4.973 0.301 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.667 -4.630 -1.023 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.331 -2.923 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.380 -6.160 -1.980 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.325 -2.303 -3.346 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.459 -6.646 -4.183 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.404 -2.788 -5.548 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.459 -4.950 -5.939 1.00 0.00 H new ATOM 206 N ILE A 12 2.360 -1.955 -0.481 1.00 0.00 N ATOM 207 CA ILE A 12 3.533 -1.182 -0.849 1.00 0.00 C ATOM 208 C ILE A 12 4.726 -1.641 -0.006 1.00 0.00 C ATOM 209 O ILE A 12 5.844 -1.739 -0.510 1.00 0.00 O ATOM 210 CB ILE A 12 3.244 0.317 -0.740 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.333 0.783 -1.878 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.543 1.123 -0.678 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.115 0.913 -3.187 1.00 0.00 C ATOM 0 H ILE A 12 1.524 -1.400 -0.296 1.00 0.00 H new ATOM 0 HA ILE A 12 3.792 -1.358 -1.893 1.00 0.00 H new ATOM 0 HB ILE A 12 2.710 0.496 0.194 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.515 0.074 -2.008 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.885 1.743 -1.621 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.309 2.185 -0.601 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.121 0.815 0.193 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.125 0.945 -1.582 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.445 1.245 -3.980 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.917 1.640 -3.061 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.541 -0.054 -3.454 1.00 0.00 H new ATOM 225 N LEU A 13 4.447 -1.908 1.260 1.00 0.00 N ATOM 226 CA LEU A 13 5.482 -2.354 2.178 1.00 0.00 C ATOM 227 C LEU A 13 6.271 -3.495 1.533 1.00 0.00 C ATOM 228 O LEU A 13 7.450 -3.683 1.826 1.00 0.00 O ATOM 229 CB LEU A 13 4.877 -2.714 3.535 1.00 0.00 C ATOM 230 CG LEU A 13 4.329 -4.137 3.669 1.00 0.00 C ATOM 231 CD1 LEU A 13 4.003 -4.463 5.128 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.123 -4.349 2.751 1.00 0.00 C ATOM 0 H LEU A 13 3.518 -1.824 1.673 1.00 0.00 H new ATOM 0 HA LEU A 13 6.189 -1.548 2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.638 -2.565 4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.070 -2.013 3.748 1.00 0.00 H new ATOM 0 HG LEU A 13 5.104 -4.833 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.615 -5.480 5.196 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.907 -4.378 5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.254 -3.764 5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.753 -5.368 2.866 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.335 -3.645 3.017 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.421 -4.186 1.715 1.00 0.00 H new ATOM 244 N GLN A 14 5.587 -4.229 0.667 1.00 0.00 N ATOM 245 CA GLN A 14 6.208 -5.348 -0.022 1.00 0.00 C ATOM 246 C GLN A 14 7.029 -4.849 -1.211 1.00 0.00 C ATOM 247 O GLN A 14 6.664 -3.866 -1.854 1.00 0.00 O ATOM 248 CB GLN A 14 5.159 -6.368 -0.469 1.00 0.00 C ATOM 249 CG GLN A 14 5.408 -7.731 0.180 1.00 0.00 C ATOM 250 CD GLN A 14 6.683 -8.375 -0.368 1.00 0.00 C ATOM 251 OE1 GLN A 14 6.698 -8.982 -1.426 1.00 0.00 O ATOM 252 NE2 GLN A 14 7.750 -8.208 0.409 1.00 0.00 N ATOM 0 H GLN A 14 4.608 -4.070 0.427 1.00 0.00 H new ATOM 0 HA GLN A 14 6.880 -5.850 0.674 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.164 -6.011 -0.204 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.183 -6.468 -1.554 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.491 -7.613 1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.557 -8.387 -0.005 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.668 -7.689 1.283 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.650 -8.599 0.131 1.00 0.00 H new ATOM 261 N ARG A 15 8.125 -5.548 -1.469 1.00 0.00 N ATOM 262 CA ARG A 15 9.002 -5.188 -2.570 1.00 0.00 C ATOM 263 C ARG A 15 8.212 -5.128 -3.879 1.00 0.00 C ATOM 264 O ARG A 15 8.376 -4.194 -4.664 1.00 0.00 O ATOM 265 CB ARG A 15 10.143 -6.196 -2.718 1.00 0.00 C ATOM 266 CG ARG A 15 11.295 -5.864 -1.768 1.00 0.00 C ATOM 267 CD ARG A 15 12.441 -5.178 -2.516 1.00 0.00 C ATOM 268 NE ARG A 15 12.442 -3.728 -2.221 1.00 0.00 N ATOM 269 CZ ARG A 15 13.513 -2.935 -2.355 1.00 0.00 C ATOM 270 NH1 ARG A 15 14.677 -3.447 -2.777 1.00 0.00 N ATOM 271 NH2 ARG A 15 13.421 -1.630 -2.065 1.00 0.00 N ATOM 0 H ARG A 15 8.426 -6.363 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 15 9.425 -4.208 -2.350 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.774 -7.201 -2.511 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.503 -6.194 -3.747 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.937 -5.215 -0.969 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.658 -6.778 -1.297 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.394 -5.618 -2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.334 -5.339 -3.589 1.00 0.00 H new ATOM 0 HE ARG A 15 11.572 -3.306 -1.895 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.747 -4.441 -2.996 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.493 -2.843 -2.879 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.535 -1.241 -1.742 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.237 -1.026 -2.167 1.00 0.00 H new ATOM 285 N LYS A 16 7.371 -6.133 -4.073 1.00 0.00 N ATOM 286 CA LYS A 16 6.555 -6.204 -5.273 1.00 0.00 C ATOM 287 C LYS A 16 6.038 -4.806 -5.618 1.00 0.00 C ATOM 288 O LYS A 16 5.383 -4.164 -4.799 1.00 0.00 O ATOM 289 CB LYS A 16 5.447 -7.246 -5.105 1.00 0.00 C ATOM 290 CG LYS A 16 6.026 -8.605 -4.709 1.00 0.00 C ATOM 291 CD LYS A 16 7.241 -8.956 -5.571 1.00 0.00 C ATOM 292 CE LYS A 16 8.538 -8.489 -4.907 1.00 0.00 C ATOM 293 NZ LYS A 16 9.640 -9.433 -5.201 1.00 0.00 N ATOM 0 H LYS A 16 7.237 -6.905 -3.420 1.00 0.00 H new ATOM 0 HA LYS A 16 7.152 -6.540 -6.121 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.742 -6.912 -4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.889 -7.342 -6.037 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.314 -8.589 -3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.263 -9.375 -4.819 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.278 -10.033 -5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.142 -8.491 -6.552 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.799 -7.493 -5.265 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.395 -8.412 -3.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.513 -9.101 -4.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.395 -10.376 -4.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.787 -9.486 -6.229 1.00 0.00 H new ATOM 307 N LYS A 17 6.352 -4.376 -6.831 1.00 0.00 N ATOM 308 CA LYS A 17 5.928 -3.066 -7.294 1.00 0.00 C ATOM 309 C LYS A 17 6.224 -2.026 -6.212 1.00 0.00 C ATOM 310 O LYS A 17 7.383 -1.796 -5.867 1.00 0.00 O ATOM 311 CB LYS A 17 4.462 -3.101 -7.728 1.00 0.00 C ATOM 312 CG LYS A 17 4.296 -3.869 -9.041 1.00 0.00 C ATOM 313 CD LYS A 17 4.123 -2.909 -10.220 1.00 0.00 C ATOM 314 CE LYS A 17 3.398 -3.593 -11.381 1.00 0.00 C ATOM 315 NZ LYS A 17 2.104 -2.928 -11.648 1.00 0.00 N ATOM 0 H LYS A 17 6.895 -4.912 -7.508 1.00 0.00 H new ATOM 0 HA LYS A 17 6.493 -2.774 -8.179 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.860 -3.570 -6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.090 -2.083 -7.849 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.167 -4.503 -9.208 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.430 -4.528 -8.974 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.560 -2.032 -9.900 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.099 -2.556 -10.553 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.021 -3.562 -12.275 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.231 -4.644 -11.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.625 -3.405 -12.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.505 -2.980 -10.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.270 -1.931 -11.894 1.00 0.00 H new TER 329 LYS A 17