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+ -125:sc= 0.117 (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= -0.0625 X(o=-0.062,f=-0.32) 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 -7.467 15.175 2.351 1.00 0.00 N ATOM 2 CA GLU A 1 -8.295 13.983 2.410 1.00 0.00 C ATOM 3 C GLU A 1 -7.427 12.728 2.299 1.00 0.00 C ATOM 4 O GLU A 1 -6.245 12.814 1.969 1.00 0.00 O ATOM 5 CB GLU A 1 -9.367 14.006 1.319 1.00 0.00 C ATOM 6 CG GLU A 1 -10.656 13.339 1.803 1.00 0.00 C ATOM 7 CD GLU A 1 -11.834 14.314 1.740 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.223 14.747 0.646 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.351 14.618 2.883 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.648 15.765 3.188 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.464 14.900 2.332 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.695 15.714 1.491 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.804 13.965 3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.573 15.036 1.028 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.999 13.492 0.431 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.870 12.464 1.189 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.525 12.986 2.826 1.00 0.00 H new ATOM 17 N MET A 2 -8.047 11.591 2.580 1.00 0.00 N ATOM 18 CA MET A 2 -7.345 10.320 2.516 1.00 0.00 C ATOM 19 C MET A 2 -8.180 9.270 1.780 1.00 0.00 C ATOM 20 O MET A 2 -9.406 9.355 1.753 1.00 0.00 O ATOM 21 CB MET A 2 -7.043 9.832 3.934 1.00 0.00 C ATOM 22 CG MET A 2 -5.538 9.661 4.146 1.00 0.00 C ATOM 23 SD MET A 2 -5.220 9.035 5.787 1.00 0.00 S ATOM 24 CE MET A 2 -4.946 10.569 6.657 1.00 0.00 C ATOM 0 H MET A 2 -9.028 11.523 2.852 1.00 0.00 H new ATOM 0 HA MET A 2 -6.414 10.466 1.968 1.00 0.00 H new ATOM 0 HB2 MET A 2 -7.437 10.544 4.659 1.00 0.00 H new ATOM 0 HB3 MET A 2 -7.549 8.883 4.111 1.00 0.00 H new ATOM 0 HG2 MET A 2 -5.133 8.975 3.402 1.00 0.00 H new ATOM 0 HG3 MET A 2 -5.032 10.617 4.008 1.00 0.00 H new ATOM 0 HE1 MET A 2 -4.732 10.360 7.705 1.00 0.00 H new ATOM 0 HE2 MET A 2 -4.101 11.094 6.212 1.00 0.00 H new ATOM 0 HE3 MET A 2 -5.838 11.192 6.586 1.00 0.00 H new ATOM 34 N ARG A 3 -7.481 8.304 1.202 1.00 0.00 N ATOM 35 CA ARG A 3 -8.142 7.239 0.468 1.00 0.00 C ATOM 36 C ARG A 3 -7.263 5.987 0.442 1.00 0.00 C ATOM 37 O ARG A 3 -7.681 4.921 0.892 1.00 0.00 O ATOM 38 CB ARG A 3 -8.449 7.667 -0.968 1.00 0.00 C ATOM 39 CG ARG A 3 -9.772 7.068 -1.448 1.00 0.00 C ATOM 40 CD ARG A 3 -10.245 7.744 -2.737 1.00 0.00 C ATOM 41 NE ARG A 3 -11.333 8.702 -2.435 1.00 0.00 N ATOM 42 CZ ARG A 3 -12.614 8.353 -2.258 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.977 7.066 -2.350 1.00 0.00 N ATOM 44 NH2 ARG A 3 -13.533 9.290 -1.988 1.00 0.00 N ATOM 0 H ARG A 3 -6.464 8.237 1.227 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.080 7.019 0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.496 8.754 -1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.641 7.348 -1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.650 5.998 -1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.530 7.184 -0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.413 8.264 -3.212 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.596 6.993 -3.444 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.092 9.690 -2.357 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.278 6.352 -2.555 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.953 6.800 -2.215 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.257 10.269 -1.917 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.508 9.024 -1.853 1.00 0.00 H new ATOM 58 N LEU A 4 -6.060 6.158 -0.088 1.00 0.00 N ATOM 59 CA LEU A 4 -5.119 5.055 -0.178 1.00 0.00 C ATOM 60 C LEU A 4 -3.977 5.282 0.816 1.00 0.00 C ATOM 61 O LEU A 4 -3.185 6.209 0.655 1.00 0.00 O ATOM 62 CB LEU A 4 -4.649 4.869 -1.622 1.00 0.00 C ATOM 63 CG LEU A 4 -4.990 3.525 -2.270 1.00 0.00 C ATOM 64 CD1 LEU A 4 -4.815 2.376 -1.275 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.394 3.550 -2.876 1.00 0.00 C ATOM 0 H LEU A 4 -5.716 7.044 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.602 4.118 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.083 5.663 -2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.567 5.000 -1.651 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.290 3.352 -3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.064 1.433 -1.761 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.781 2.346 -0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.476 2.530 -0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.612 2.583 -3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.124 3.756 -2.094 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.448 4.329 -3.637 1.00 0.00 H new ATOM 77 N SER A 5 -3.930 4.421 1.821 1.00 0.00 N ATOM 78 CA SER A 5 -2.899 4.516 2.840 1.00 0.00 C ATOM 79 C SER A 5 -2.781 3.187 3.591 1.00 0.00 C ATOM 80 O SER A 5 -1.696 2.614 3.679 1.00 0.00 O ATOM 81 CB SER A 5 -3.196 5.653 3.819 1.00 0.00 C ATOM 82 OG SER A 5 -2.743 5.356 5.137 1.00 0.00 O ATOM 0 H SER A 5 -4.589 3.654 1.952 1.00 0.00 H new ATOM 0 HA SER A 5 -1.951 4.734 2.348 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.717 6.567 3.469 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.269 5.843 3.839 1.00 0.00 H new ATOM 0 HG SER A 5 -2.950 6.107 5.731 1.00 0.00 H new ATOM 88 N LYS A 6 -3.913 2.736 4.112 1.00 0.00 N ATOM 89 CA LYS A 6 -3.950 1.486 4.852 1.00 0.00 C ATOM 90 C LYS A 6 -3.708 0.322 3.889 1.00 0.00 C ATOM 91 O LYS A 6 -2.933 -0.585 4.189 1.00 0.00 O ATOM 92 CB LYS A 6 -5.255 1.370 5.642 1.00 0.00 C ATOM 93 CG LYS A 6 -5.103 0.392 6.809 1.00 0.00 C ATOM 94 CD LYS A 6 -4.602 -0.969 6.323 1.00 0.00 C ATOM 95 CE LYS A 6 -5.078 -2.091 7.248 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.970 -2.553 8.114 1.00 0.00 N ATOM 0 H LYS A 6 -4.811 3.214 4.036 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.152 1.458 5.594 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.544 2.351 6.020 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.055 1.034 4.983 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.406 0.800 7.541 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.061 0.271 7.314 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.960 -1.152 5.310 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.513 -0.965 6.280 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.905 -1.737 7.863 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.456 -2.924 6.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.310 -3.314 8.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.193 -2.910 7.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.628 -1.760 8.693 1.00 0.00 H new ATOM 110 N PHE A 7 -4.386 0.385 2.753 1.00 0.00 N ATOM 111 CA PHE A 7 -4.254 -0.653 1.744 1.00 0.00 C ATOM 112 C PHE A 7 -2.975 -0.464 0.927 1.00 0.00 C ATOM 113 O PHE A 7 -2.332 -1.439 0.540 1.00 0.00 O ATOM 114 CB PHE A 7 -5.463 -0.529 0.815 1.00 0.00 C ATOM 115 CG PHE A 7 -5.396 -1.435 -0.417 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.494 -1.177 -1.402 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.238 -2.497 -0.527 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.432 -2.017 -2.545 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.176 -3.337 -1.670 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.274 -3.080 -2.655 1.00 0.00 C ATOM 0 H PHE A 7 -5.029 1.138 2.508 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.206 -1.632 2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.366 -0.764 1.378 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.552 0.507 0.487 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.825 -0.333 -1.315 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.954 -2.702 0.255 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.716 -1.812 -3.327 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.845 -4.180 -1.757 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.226 -3.719 -3.524 1.00 0.00 H new ATOM 130 N PHE A 8 -2.644 0.796 0.688 1.00 0.00 N ATOM 131 CA PHE A 8 -1.453 1.125 -0.077 1.00 0.00 C ATOM 132 C PHE A 8 -0.197 0.573 0.600 1.00 0.00 C ATOM 133 O PHE A 8 0.630 -0.068 -0.047 1.00 0.00 O ATOM 134 CB PHE A 8 -1.362 2.652 -0.128 1.00 0.00 C ATOM 135 CG PHE A 8 -0.322 3.180 -1.117 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.604 3.214 -2.447 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.885 3.616 -0.667 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.361 3.705 -3.366 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.851 4.107 -1.586 1.00 0.00 C ATOM 140 CZ PHE A 8 1.568 4.141 -2.916 1.00 0.00 C ATOM 0 H PHE A 8 -3.180 1.602 1.011 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.518 0.688 -1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.339 3.055 -0.394 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.124 3.025 0.868 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.562 2.867 -2.805 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.109 3.589 0.389 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.136 3.732 -4.422 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.810 4.453 -1.229 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.302 4.514 -3.615 1.00 0.00 H new ATOM 150 N ARG A 9 -0.093 0.842 1.893 1.00 0.00 N ATOM 151 CA ARG A 9 1.048 0.380 2.664 1.00 0.00 C ATOM 152 C ARG A 9 0.894 -1.103 3.004 1.00 0.00 C ATOM 153 O ARG A 9 1.873 -1.777 3.319 1.00 0.00 O ATOM 154 CB ARG A 9 1.197 1.180 3.960 1.00 0.00 C ATOM 155 CG ARG A 9 2.359 2.171 3.862 1.00 0.00 C ATOM 156 CD ARG A 9 2.008 3.497 4.540 1.00 0.00 C ATOM 157 NE ARG A 9 1.144 4.306 3.652 1.00 0.00 N ATOM 158 CZ ARG A 9 1.592 5.003 2.599 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.897 4.993 2.295 1.00 0.00 N ATOM 160 NH2 ARG A 9 0.735 5.709 1.849 1.00 0.00 N ATOM 0 H ARG A 9 -0.781 1.374 2.426 1.00 0.00 H new ATOM 0 HA ARG A 9 1.940 0.526 2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.272 1.718 4.168 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.364 0.499 4.795 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.246 1.744 4.329 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.604 2.348 2.815 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.497 3.308 5.484 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.919 4.047 4.775 1.00 0.00 H new ATOM 0 HE ARG A 9 0.145 4.335 3.854 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.549 4.455 2.865 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.238 5.524 1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.259 5.716 2.080 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.076 6.240 1.047 1.00 0.00 H new ATOM 174 N ASP A 10 -0.344 -1.569 2.928 1.00 0.00 N ATOM 175 CA ASP A 10 -0.640 -2.961 3.224 1.00 0.00 C ATOM 176 C ASP A 10 0.026 -3.853 2.174 1.00 0.00 C ATOM 177 O ASP A 10 0.161 -5.059 2.375 1.00 0.00 O ATOM 178 CB ASP A 10 -2.146 -3.225 3.182 1.00 0.00 C ATOM 179 CG ASP A 10 -2.543 -4.703 3.156 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.238 -5.354 2.134 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.142 -5.147 4.159 1.00 0.00 O ATOM 0 H ASP A 10 -1.154 -1.007 2.666 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.263 -3.181 4.223 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.606 -2.756 4.052 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.561 -2.737 2.300 1.00 0.00 H new ATOM 186 N PHE A 11 0.424 -3.226 1.078 1.00 0.00 N ATOM 187 CA PHE A 11 1.073 -3.948 -0.004 1.00 0.00 C ATOM 188 C PHE A 11 2.399 -3.287 -0.387 1.00 0.00 C ATOM 189 O PHE A 11 3.401 -3.971 -0.590 1.00 0.00 O ATOM 190 CB PHE A 11 0.127 -3.899 -1.205 1.00 0.00 C ATOM 191 CG PHE A 11 0.813 -4.152 -2.549 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.127 -5.422 -2.923 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.109 -3.109 -3.369 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.764 -5.657 -4.170 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.746 -3.344 -4.616 1.00 0.00 C ATOM 196 CZ PHE A 11 2.060 -4.613 -4.990 1.00 0.00 C ATOM 0 H PHE A 11 0.310 -2.226 0.915 1.00 0.00 H new ATOM 0 HA PHE A 11 1.284 -4.971 0.306 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.660 -4.640 -1.065 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.357 -2.923 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.892 -6.251 -2.272 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.860 -2.101 -3.072 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.014 -6.665 -4.467 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.981 -2.515 -5.267 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.545 -4.792 -5.938 1.00 0.00 H new ATOM 206 N ILE A 12 2.361 -1.966 -0.473 1.00 0.00 N ATOM 207 CA ILE A 12 3.548 -1.205 -0.828 1.00 0.00 C ATOM 208 C ILE A 12 4.723 -1.670 0.035 1.00 0.00 C ATOM 209 O ILE A 12 5.846 -1.790 -0.453 1.00 0.00 O ATOM 210 CB ILE A 12 3.270 0.296 -0.732 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.356 0.759 -1.869 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.575 1.094 -0.684 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.150 0.964 -3.161 1.00 0.00 C ATOM 0 H ILE A 12 1.528 -1.403 -0.303 1.00 0.00 H new ATOM 0 HA ILE A 12 3.823 -1.389 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 12 2.742 0.486 0.203 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.571 0.021 -2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.864 1.690 -1.589 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.349 2.158 -0.616 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.155 0.790 0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.152 0.903 -1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.477 1.293 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.918 1.720 -3.000 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.621 0.025 -3.452 1.00 0.00 H new ATOM 225 N LEU A 13 4.424 -1.917 1.302 1.00 0.00 N ATOM 226 CA LEU A 13 5.442 -2.366 2.237 1.00 0.00 C ATOM 227 C LEU A 13 6.223 -3.526 1.616 1.00 0.00 C ATOM 228 O LEU A 13 7.394 -3.730 1.931 1.00 0.00 O ATOM 229 CB LEU A 13 4.815 -2.701 3.591 1.00 0.00 C ATOM 230 CG LEU A 13 4.253 -4.117 3.738 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.897 -4.417 5.195 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.063 -4.334 2.800 1.00 0.00 C ATOM 0 H LEU A 13 3.492 -1.815 1.703 1.00 0.00 H new ATOM 0 HA LEU A 13 6.158 -1.568 2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.567 -2.548 4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.011 -1.991 3.782 1.00 0.00 H new ATOM 0 HG LEU A 13 5.028 -4.825 3.444 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.500 -5.429 5.272 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.791 -4.330 5.813 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.146 -3.706 5.540 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.682 -5.348 2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.276 -3.619 3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.382 -4.190 1.768 1.00 0.00 H new ATOM 244 N GLN A 14 5.542 -4.256 0.745 1.00 0.00 N ATOM 245 CA GLN A 14 6.157 -5.391 0.077 1.00 0.00 C ATOM 246 C GLN A 14 6.888 -4.931 -1.187 1.00 0.00 C ATOM 247 O GLN A 14 6.271 -4.386 -2.101 1.00 0.00 O ATOM 248 CB GLN A 14 5.117 -6.464 -0.251 1.00 0.00 C ATOM 249 CG GLN A 14 5.194 -7.624 0.744 1.00 0.00 C ATOM 250 CD GLN A 14 3.826 -7.900 1.371 1.00 0.00 C ATOM 251 OE1 GLN A 14 2.795 -7.845 0.721 1.00 0.00 O ATOM 252 NE2 GLN A 14 3.875 -8.200 2.665 1.00 0.00 N ATOM 0 H GLN A 14 4.570 -4.084 0.486 1.00 0.00 H new ATOM 0 HA GLN A 14 6.887 -5.834 0.754 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.119 -6.027 -0.229 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.280 -6.836 -1.262 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.553 -8.520 0.237 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.916 -7.390 1.526 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.773 -8.228 3.148 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.015 -8.402 3.175 1.00 0.00 H new ATOM 261 N ARG A 15 8.191 -5.168 -1.197 1.00 0.00 N ATOM 262 CA ARG A 15 9.012 -4.785 -2.333 1.00 0.00 C ATOM 263 C ARG A 15 8.539 -5.506 -3.597 1.00 0.00 C ATOM 264 O ARG A 15 8.283 -4.872 -4.619 1.00 0.00 O ATOM 265 CB ARG A 15 10.485 -5.118 -2.086 1.00 0.00 C ATOM 266 CG ARG A 15 11.151 -4.046 -1.220 1.00 0.00 C ATOM 267 CD ARG A 15 12.349 -3.425 -1.941 1.00 0.00 C ATOM 268 NE ARG A 15 11.914 -2.243 -2.718 1.00 0.00 N ATOM 269 CZ ARG A 15 12.734 -1.494 -3.468 1.00 0.00 C ATOM 270 NH1 ARG A 15 14.036 -1.800 -3.548 1.00 0.00 N ATOM 271 NH2 ARG A 15 12.252 -0.439 -4.140 1.00 0.00 N ATOM 0 H ARG A 15 8.699 -5.620 -0.437 1.00 0.00 H new ATOM 0 HA ARG A 15 8.912 -3.708 -2.466 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.565 -6.088 -1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.008 -5.198 -3.039 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.427 -3.269 -0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.477 -4.486 -0.277 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.110 -3.134 -1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.805 -4.159 -2.605 1.00 0.00 H new ATOM 0 HE ARG A 15 10.929 -1.982 -2.680 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.403 -2.603 -3.038 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.660 -1.230 -4.119 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.261 -0.206 -4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.877 0.131 -4.711 1.00 0.00 H new ATOM 285 N LYS A 16 8.437 -6.822 -3.486 1.00 0.00 N ATOM 286 CA LYS A 16 7.999 -7.637 -4.607 1.00 0.00 C ATOM 287 C LYS A 16 6.858 -6.923 -5.335 1.00 0.00 C ATOM 288 O LYS A 16 6.107 -6.164 -4.725 1.00 0.00 O ATOM 289 CB LYS A 16 7.642 -9.048 -4.137 1.00 0.00 C ATOM 290 CG LYS A 16 8.849 -9.983 -4.240 1.00 0.00 C ATOM 291 CD LYS A 16 9.886 -9.661 -3.163 1.00 0.00 C ATOM 292 CE LYS A 16 9.340 -9.969 -1.767 1.00 0.00 C ATOM 293 NZ LYS A 16 10.202 -10.957 -1.080 1.00 0.00 N ATOM 0 H LYS A 16 8.650 -7.345 -2.637 1.00 0.00 H new ATOM 0 HA LYS A 16 8.808 -7.762 -5.327 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.291 -9.014 -3.106 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.822 -9.439 -4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.522 -11.018 -4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.303 -9.889 -5.227 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.791 -10.242 -3.340 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.165 -8.609 -3.224 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.288 -9.052 -1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.324 -10.356 -1.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.818 -11.155 -0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.230 -11.837 -1.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.165 -10.574 -0.989 1.00 0.00 H new ATOM 307 N LYS A 17 6.764 -7.193 -6.629 1.00 0.00 N ATOM 308 CA LYS A 17 5.727 -6.586 -7.446 1.00 0.00 C ATOM 309 C LYS A 17 5.939 -5.072 -7.490 1.00 0.00 C ATOM 310 O LYS A 17 6.764 -4.579 -8.257 1.00 0.00 O ATOM 311 CB LYS A 17 4.341 -6.999 -6.947 1.00 0.00 C ATOM 312 CG LYS A 17 3.729 -8.070 -7.852 1.00 0.00 C ATOM 313 CD LYS A 17 4.117 -9.473 -7.382 1.00 0.00 C ATOM 314 CE LYS A 17 2.962 -10.457 -7.579 1.00 0.00 C ATOM 315 NZ LYS A 17 2.473 -10.950 -6.273 1.00 0.00 N ATOM 0 H LYS A 17 7.389 -7.824 -7.131 1.00 0.00 H new ATOM 0 HA LYS A 17 5.791 -6.947 -8.473 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.416 -7.378 -5.928 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.687 -6.127 -6.916 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.643 -7.971 -7.855 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.066 -7.920 -8.878 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.991 -9.817 -7.935 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.398 -9.443 -6.329 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.149 -9.970 -8.118 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.292 -11.297 -8.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.689 -11.617 -6.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.246 -11.433 -5.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.139 -10.148 -5.702 1.00 0.00 H new TER 329 LYS A 17