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+ -115:sc= 0.0837 (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= -0.0388 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.011 K(o=-0.011,f=-1.3) 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 -8.632 14.229 4.284 1.00 0.00 N ATOM 2 CA GLU A 1 -8.942 12.810 4.303 1.00 0.00 C ATOM 3 C GLU A 1 -8.186 12.088 3.185 1.00 0.00 C ATOM 4 O GLU A 1 -7.740 12.717 2.226 1.00 0.00 O ATOM 5 CB GLU A 1 -10.449 12.575 4.186 1.00 0.00 C ATOM 6 CG GLU A 1 -10.809 11.135 4.554 1.00 0.00 C ATOM 7 CD GLU A 1 -12.294 11.012 4.901 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.778 11.708 5.806 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.951 10.157 4.193 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.127 14.486 5.156 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.033 14.442 3.461 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.514 14.776 4.221 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.618 12.400 5.260 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.980 13.265 4.841 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.776 12.787 3.168 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.570 10.473 3.722 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.206 10.811 5.402 1.00 0.00 H new ATOM 17 N MET A 2 -8.064 10.779 3.346 1.00 0.00 N ATOM 18 CA MET A 2 -7.370 9.965 2.362 1.00 0.00 C ATOM 19 C MET A 2 -8.157 8.691 2.051 1.00 0.00 C ATOM 20 O MET A 2 -9.016 8.280 2.832 1.00 0.00 O ATOM 21 CB MET A 2 -5.984 9.593 2.893 1.00 0.00 C ATOM 22 CG MET A 2 -6.093 8.689 4.123 1.00 0.00 C ATOM 23 SD MET A 2 -5.847 9.647 5.609 1.00 0.00 S ATOM 24 CE MET A 2 -6.367 8.458 6.834 1.00 0.00 C ATOM 0 H MET A 2 -8.434 10.261 4.143 1.00 0.00 H new ATOM 0 HA MET A 2 -7.273 10.543 1.443 1.00 0.00 H new ATOM 0 HB2 MET A 2 -5.416 9.085 2.113 1.00 0.00 H new ATOM 0 HB3 MET A 2 -5.434 10.498 3.150 1.00 0.00 H new ATOM 0 HG2 MET A 2 -7.072 8.210 4.147 1.00 0.00 H new ATOM 0 HG3 MET A 2 -5.350 7.893 4.066 1.00 0.00 H new ATOM 0 HE1 MET A 2 -6.276 8.896 7.828 1.00 0.00 H new ATOM 0 HE2 MET A 2 -7.405 8.180 6.653 1.00 0.00 H new ATOM 0 HE3 MET A 2 -5.737 7.571 6.770 1.00 0.00 H new ATOM 34 N ARG A 3 -7.837 8.098 0.910 1.00 0.00 N ATOM 35 CA ARG A 3 -8.503 6.879 0.487 1.00 0.00 C ATOM 36 C ARG A 3 -7.517 5.708 0.484 1.00 0.00 C ATOM 37 O ARG A 3 -7.775 4.673 1.095 1.00 0.00 O ATOM 38 CB ARG A 3 -9.102 7.035 -0.913 1.00 0.00 C ATOM 39 CG ARG A 3 -10.357 6.175 -1.072 1.00 0.00 C ATOM 40 CD ARG A 3 -11.187 6.633 -2.272 1.00 0.00 C ATOM 41 NE ARG A 3 -12.292 7.508 -1.819 1.00 0.00 N ATOM 42 CZ ARG A 3 -13.369 7.802 -2.560 1.00 0.00 C ATOM 43 NH1 ARG A 3 -13.494 7.293 -3.793 1.00 0.00 N ATOM 44 NH2 ARG A 3 -14.322 8.605 -2.067 1.00 0.00 N ATOM 0 H ARG A 3 -7.124 8.440 0.265 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.308 6.679 1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.349 8.081 -1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.364 6.749 -1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.073 5.130 -1.199 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.959 6.233 -0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.554 7.169 -2.979 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.590 5.767 -2.798 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.230 7.912 -0.885 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.769 6.681 -4.168 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.314 7.517 -4.357 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.227 8.992 -1.128 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.142 8.829 -2.631 1.00 0.00 H new ATOM 58 N LEU A 4 -6.407 5.913 -0.211 1.00 0.00 N ATOM 59 CA LEU A 4 -5.381 4.888 -0.301 1.00 0.00 C ATOM 60 C LEU A 4 -4.247 5.221 0.671 1.00 0.00 C ATOM 61 O LEU A 4 -3.501 6.175 0.457 1.00 0.00 O ATOM 62 CB LEU A 4 -4.919 4.718 -1.749 1.00 0.00 C ATOM 63 CG LEU A 4 -5.105 3.325 -2.354 1.00 0.00 C ATOM 64 CD1 LEU A 4 -4.806 2.236 -1.323 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.502 3.173 -2.960 1.00 0.00 C ATOM 0 H LEU A 4 -6.196 6.773 -0.717 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.783 3.920 -0.003 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.457 5.436 -2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.862 4.978 -1.805 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.387 3.206 -3.166 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.946 1.256 -1.778 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.776 2.333 -0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.483 2.342 -0.475 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.608 2.174 -3.383 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.253 3.320 -2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.641 3.916 -3.745 1.00 0.00 H new ATOM 77 N SER A 5 -4.154 4.416 1.719 1.00 0.00 N ATOM 78 CA SER A 5 -3.124 4.613 2.725 1.00 0.00 C ATOM 79 C SER A 5 -2.919 3.323 3.523 1.00 0.00 C ATOM 80 O SER A 5 -1.797 2.830 3.633 1.00 0.00 O ATOM 81 CB SER A 5 -3.483 5.765 3.664 1.00 0.00 C ATOM 82 OG SER A 5 -3.429 5.376 5.033 1.00 0.00 O ATOM 0 H SER A 5 -4.775 3.626 1.893 1.00 0.00 H new ATOM 0 HA SER A 5 -2.195 4.871 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.798 6.596 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.485 6.125 3.429 1.00 0.00 H new ATOM 0 HG SER A 5 -3.663 6.140 5.600 1.00 0.00 H new ATOM 88 N LYS A 6 -4.018 2.814 4.058 1.00 0.00 N ATOM 89 CA LYS A 6 -3.973 1.591 4.841 1.00 0.00 C ATOM 90 C LYS A 6 -3.698 0.406 3.915 1.00 0.00 C ATOM 91 O LYS A 6 -2.870 -0.450 4.224 1.00 0.00 O ATOM 92 CB LYS A 6 -5.248 1.440 5.673 1.00 0.00 C ATOM 93 CG LYS A 6 -5.013 0.526 6.877 1.00 0.00 C ATOM 94 CD LYS A 6 -4.416 -0.814 6.440 1.00 0.00 C ATOM 95 CE LYS A 6 -4.766 -1.920 7.438 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.634 -2.162 8.361 1.00 0.00 N ATOM 0 H LYS A 6 -4.946 3.226 3.965 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.154 1.629 5.560 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.581 2.420 6.015 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.045 1.031 5.052 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.342 1.014 7.583 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.955 0.356 7.398 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.791 -1.079 5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.333 -0.724 6.356 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.652 -1.638 8.006 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.009 -2.838 6.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.888 -2.915 9.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.797 -2.452 7.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.421 -1.289 8.885 1.00 0.00 H new ATOM 110 N PHE A 7 -4.409 0.394 2.796 1.00 0.00 N ATOM 111 CA PHE A 7 -4.253 -0.673 1.822 1.00 0.00 C ATOM 112 C PHE A 7 -2.982 -0.476 0.993 1.00 0.00 C ATOM 113 O PHE A 7 -2.324 -1.446 0.619 1.00 0.00 O ATOM 114 CB PHE A 7 -5.468 -0.613 0.894 1.00 0.00 C ATOM 115 CG PHE A 7 -5.374 -1.547 -0.315 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.486 -1.284 -1.310 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.180 -2.639 -0.393 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.399 -2.151 -2.431 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.093 -3.506 -1.515 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.205 -3.244 -2.510 1.00 0.00 C ATOM 0 H PHE A 7 -5.094 1.106 2.543 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.178 -1.634 2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.362 -0.864 1.465 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.592 0.411 0.541 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.847 -0.416 -1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.886 -2.847 0.397 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.693 -1.943 -3.221 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.733 -4.374 -1.577 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.139 -3.903 -3.363 1.00 0.00 H new ATOM 130 N PHE A 8 -2.675 0.785 0.730 1.00 0.00 N ATOM 131 CA PHE A 8 -1.495 1.122 -0.049 1.00 0.00 C ATOM 132 C PHE A 8 -0.230 0.564 0.605 1.00 0.00 C ATOM 133 O PHE A 8 0.588 -0.072 -0.058 1.00 0.00 O ATOM 134 CB PHE A 8 -1.405 2.649 -0.086 1.00 0.00 C ATOM 135 CG PHE A 8 -0.381 3.187 -1.088 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.683 3.227 -2.413 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.830 3.627 -0.653 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.267 3.726 -3.344 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.780 4.126 -1.583 1.00 0.00 C ATOM 140 CZ PHE A 8 1.479 4.165 -2.909 1.00 0.00 C ATOM 0 H PHE A 8 -3.223 1.587 1.042 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.574 0.695 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.386 3.055 -0.331 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.150 3.012 0.910 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.646 2.879 -2.758 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.069 3.597 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.027 3.757 -4.397 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.742 4.475 -1.237 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.202 4.544 -3.616 1.00 0.00 H new ATOM 150 N ARG A 9 -0.107 0.821 1.899 1.00 0.00 N ATOM 151 CA ARG A 9 1.044 0.353 2.650 1.00 0.00 C ATOM 152 C ARG A 9 0.899 -1.136 2.971 1.00 0.00 C ATOM 153 O ARG A 9 1.884 -1.811 3.265 1.00 0.00 O ATOM 154 CB ARG A 9 1.207 1.134 3.955 1.00 0.00 C ATOM 155 CG ARG A 9 2.382 2.109 3.868 1.00 0.00 C ATOM 156 CD ARG A 9 1.936 3.537 4.192 1.00 0.00 C ATOM 157 NE ARG A 9 1.841 4.332 2.948 1.00 0.00 N ATOM 158 CZ ARG A 9 1.281 5.548 2.875 1.00 0.00 C ATOM 159 NH1 ARG A 9 0.763 6.114 3.973 1.00 0.00 N ATOM 160 NH2 ARG A 9 1.240 6.197 1.703 1.00 0.00 N ATOM 0 H ARG A 9 -0.787 1.348 2.447 1.00 0.00 H new ATOM 0 HA ARG A 9 1.928 0.512 2.032 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.290 1.682 4.172 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.366 0.440 4.781 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.165 1.803 4.562 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.812 2.077 2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.970 3.519 4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.645 4.002 4.877 1.00 0.00 H new ATOM 0 HE ARG A 9 2.225 3.930 2.093 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.795 5.620 4.865 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.337 7.039 3.917 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.635 5.766 0.867 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.814 7.122 1.647 1.00 0.00 H new ATOM 174 N ASP A 10 -0.338 -1.606 2.901 1.00 0.00 N ATOM 175 CA ASP A 10 -0.625 -3.002 3.180 1.00 0.00 C ATOM 176 C ASP A 10 0.046 -3.879 2.121 1.00 0.00 C ATOM 177 O ASP A 10 0.187 -5.086 2.306 1.00 0.00 O ATOM 178 CB ASP A 10 -2.130 -3.275 3.135 1.00 0.00 C ATOM 179 CG ASP A 10 -2.537 -4.711 3.474 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.224 -5.599 2.652 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.153 -4.888 4.547 1.00 0.00 O ATOM 0 H ASP A 10 -1.153 -1.044 2.655 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.246 -3.231 4.176 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.628 -2.599 3.830 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.498 -3.035 2.138 1.00 0.00 H new ATOM 186 N PHE A 11 0.444 -3.236 1.032 1.00 0.00 N ATOM 187 CA PHE A 11 1.097 -3.941 -0.058 1.00 0.00 C ATOM 188 C PHE A 11 2.435 -3.287 -0.409 1.00 0.00 C ATOM 189 O PHE A 11 3.434 -3.978 -0.604 1.00 0.00 O ATOM 190 CB PHE A 11 0.166 -3.853 -1.268 1.00 0.00 C ATOM 191 CG PHE A 11 0.865 -4.092 -2.608 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.417 -5.305 -2.881 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.934 -3.092 -3.528 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.065 -5.527 -4.124 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.583 -3.314 -4.771 1.00 0.00 C ATOM 196 CZ PHE A 11 2.135 -4.527 -5.043 1.00 0.00 C ATOM 0 H PHE A 11 0.327 -2.234 0.882 1.00 0.00 H new ATOM 0 HA PHE A 11 1.293 -4.974 0.230 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.635 -4.584 -1.152 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.301 -2.868 -1.284 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.362 -6.099 -2.151 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.495 -2.129 -3.313 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.503 -6.490 -4.340 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.638 -2.520 -5.501 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.629 -4.696 -5.989 1.00 0.00 H new ATOM 206 N ILE A 12 2.411 -1.964 -0.478 1.00 0.00 N ATOM 207 CA ILE A 12 3.610 -1.211 -0.803 1.00 0.00 C ATOM 208 C ILE A 12 4.766 -1.698 0.072 1.00 0.00 C ATOM 209 O ILE A 12 5.889 -1.850 -0.406 1.00 0.00 O ATOM 210 CB ILE A 12 3.345 0.292 -0.690 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.590 0.809 -1.917 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.645 1.062 -0.451 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.363 0.509 -3.203 1.00 0.00 C ATOM 0 H ILE A 12 1.581 -1.395 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 12 3.899 -1.384 -1.840 1.00 0.00 H new ATOM 0 HB ILE A 12 2.706 0.462 0.177 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.605 0.345 -1.964 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.433 1.884 -1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.428 2.127 -0.375 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.106 0.718 0.475 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.328 0.890 -1.283 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.805 0.887 -4.060 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.338 0.994 -3.163 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.497 -0.568 -3.304 1.00 0.00 H new ATOM 225 N LEU A 13 4.452 -1.930 1.338 1.00 0.00 N ATOM 226 CA LEU A 13 5.450 -2.397 2.284 1.00 0.00 C ATOM 227 C LEU A 13 6.209 -3.579 1.677 1.00 0.00 C ATOM 228 O LEU A 13 7.365 -3.821 2.019 1.00 0.00 O ATOM 229 CB LEU A 13 4.803 -2.710 3.635 1.00 0.00 C ATOM 230 CG LEU A 13 4.228 -4.119 3.792 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.827 -4.388 5.244 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.066 -4.347 2.824 1.00 0.00 C ATOM 0 H LEU A 13 3.519 -1.803 1.731 1.00 0.00 H new ATOM 0 HA LEU A 13 6.183 -1.615 2.481 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.546 -2.553 4.417 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.002 -1.991 3.808 1.00 0.00 H new ATOM 0 HG LEU A 13 5.006 -4.837 3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.421 -5.396 5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.702 -4.294 5.887 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.071 -3.666 5.553 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.675 -5.356 2.956 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.277 -3.623 3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.417 -4.225 1.799 1.00 0.00 H new ATOM 244 N GLN A 14 5.526 -4.284 0.785 1.00 0.00 N ATOM 245 CA GLN A 14 6.122 -5.434 0.127 1.00 0.00 C ATOM 246 C GLN A 14 6.792 -5.009 -1.181 1.00 0.00 C ATOM 247 O GLN A 14 6.119 -4.590 -2.121 1.00 0.00 O ATOM 248 CB GLN A 14 5.076 -6.524 -0.121 1.00 0.00 C ATOM 249 CG GLN A 14 5.023 -7.510 1.048 1.00 0.00 C ATOM 250 CD GLN A 14 4.213 -8.753 0.680 1.00 0.00 C ATOM 251 OE1 GLN A 14 3.835 -8.965 -0.460 1.00 0.00 O ATOM 252 NE2 GLN A 14 3.967 -9.562 1.707 1.00 0.00 N ATOM 0 H GLN A 14 4.567 -4.081 0.504 1.00 0.00 H new ATOM 0 HA GLN A 14 6.886 -5.850 0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.096 -6.067 -0.261 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.313 -7.058 -1.041 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.035 -7.801 1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.578 -7.026 1.917 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.313 -9.325 2.637 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.433 -10.419 1.564 1.00 0.00 H new ATOM 261 N ARG A 15 8.112 -5.132 -1.199 1.00 0.00 N ATOM 262 CA ARG A 15 8.881 -4.767 -2.375 1.00 0.00 C ATOM 263 C ARG A 15 8.335 -5.484 -3.611 1.00 0.00 C ATOM 264 O ARG A 15 8.045 -4.850 -4.624 1.00 0.00 O ATOM 265 CB ARG A 15 10.360 -5.121 -2.200 1.00 0.00 C ATOM 266 CG ARG A 15 11.080 -4.067 -1.357 1.00 0.00 C ATOM 267 CD ARG A 15 11.421 -2.834 -2.197 1.00 0.00 C ATOM 268 NE ARG A 15 12.511 -3.153 -3.144 1.00 0.00 N ATOM 269 CZ ARG A 15 13.063 -2.265 -3.983 1.00 0.00 C ATOM 270 NH1 ARG A 15 12.628 -0.998 -3.996 1.00 0.00 N ATOM 271 NH2 ARG A 15 14.048 -2.645 -4.808 1.00 0.00 N ATOM 0 H ARG A 15 8.667 -5.479 -0.417 1.00 0.00 H new ATOM 0 HA ARG A 15 8.791 -3.689 -2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.450 -6.097 -1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.837 -5.198 -3.177 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.450 -3.776 -0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.993 -4.491 -0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.539 -2.501 -2.744 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.722 -2.013 -1.547 1.00 0.00 H new ATOM 0 HE ARG A 15 12.865 -4.109 -3.160 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.878 -0.710 -3.368 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.047 -0.321 -4.634 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.378 -3.610 -4.798 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.468 -1.969 -5.446 1.00 0.00 H new ATOM 285 N LYS A 16 8.211 -6.797 -3.486 1.00 0.00 N ATOM 286 CA LYS A 16 7.705 -7.609 -4.581 1.00 0.00 C ATOM 287 C LYS A 16 6.547 -6.876 -5.260 1.00 0.00 C ATOM 288 O LYS A 16 5.557 -6.537 -4.612 1.00 0.00 O ATOM 289 CB LYS A 16 7.340 -9.009 -4.085 1.00 0.00 C ATOM 290 CG LYS A 16 8.531 -9.962 -4.208 1.00 0.00 C ATOM 291 CD LYS A 16 9.562 -9.696 -3.109 1.00 0.00 C ATOM 292 CE LYS A 16 8.988 -10.023 -1.729 1.00 0.00 C ATOM 293 NZ LYS A 16 9.830 -11.030 -1.043 1.00 0.00 N ATOM 0 H LYS A 16 8.452 -7.319 -2.644 1.00 0.00 H new ATOM 0 HA LYS A 16 8.477 -7.755 -5.336 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.017 -8.958 -3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.499 -9.395 -4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.184 -10.993 -4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.997 -9.842 -5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.453 -10.297 -3.288 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.871 -8.651 -3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.933 -9.116 -1.127 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.970 -10.400 -1.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.427 -11.241 -0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.862 -11.901 -1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.794 -10.656 -0.928 1.00 0.00 H new ATOM 307 N LYS A 17 6.708 -6.652 -6.556 1.00 0.00 N ATOM 308 CA LYS A 17 5.688 -5.966 -7.330 1.00 0.00 C ATOM 309 C LYS A 17 4.525 -6.924 -7.597 1.00 0.00 C ATOM 310 O LYS A 17 4.730 -8.030 -8.091 1.00 0.00 O ATOM 311 CB LYS A 17 6.293 -5.363 -8.600 1.00 0.00 C ATOM 312 CG LYS A 17 6.067 -3.850 -8.651 1.00 0.00 C ATOM 313 CD LYS A 17 7.284 -3.096 -8.111 1.00 0.00 C ATOM 314 CE LYS A 17 7.870 -2.168 -9.177 1.00 0.00 C ATOM 315 NZ LYS A 17 8.676 -2.939 -10.150 1.00 0.00 N ATOM 0 H LYS A 17 7.530 -6.934 -7.090 1.00 0.00 H new ATOM 0 HA LYS A 17 5.285 -5.124 -6.767 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.361 -5.576 -8.635 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.846 -5.831 -9.477 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.870 -3.542 -9.678 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.185 -3.590 -8.066 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.997 -2.514 -7.235 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.043 -3.808 -7.786 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.065 -1.646 -9.695 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.491 -1.407 -8.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.066 -2.294 -10.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.455 -3.417 -9.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.074 -3.649 -10.614 1.00 0.00 H new TER 329 LYS A 17