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 Set 1.1: A 14 GLN : amide:sc= -0.613 K(o=-0.61,f=-3.3!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 158:sc= 0 (180deg=0) 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.457 10.661 6.324 1.00 0.00 N ATOM 2 CA GLU A 1 -4.905 10.662 6.213 1.00 0.00 C ATOM 3 C GLU A 1 -5.325 10.793 4.748 1.00 0.00 C ATOM 4 O GLU A 1 -5.654 11.886 4.288 1.00 0.00 O ATOM 5 CB GLU A 1 -5.520 11.777 7.062 1.00 0.00 C ATOM 6 CG GLU A 1 -6.753 11.276 7.817 1.00 0.00 C ATOM 7 CD GLU A 1 -7.885 10.928 6.849 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.883 9.838 6.258 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.792 11.838 6.721 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.186 10.571 7.324 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.068 9.860 5.787 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.079 11.551 5.941 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.279 9.712 6.594 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.781 12.148 7.772 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.797 12.615 6.422 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.491 10.397 8.406 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.090 12.040 8.517 1.00 0.00 H new ATOM 17 N MET A 2 -5.302 9.664 4.056 1.00 0.00 N ATOM 18 CA MET A 2 -5.676 9.639 2.652 1.00 0.00 C ATOM 19 C MET A 2 -6.428 8.351 2.308 1.00 0.00 C ATOM 20 O MET A 2 -6.171 7.302 2.898 1.00 0.00 O ATOM 21 CB MET A 2 -4.420 9.744 1.786 1.00 0.00 C ATOM 22 CG MET A 2 -4.189 11.185 1.327 1.00 0.00 C ATOM 23 SD MET A 2 -3.878 11.223 -0.431 1.00 0.00 S ATOM 24 CE MET A 2 -2.153 11.679 -0.431 1.00 0.00 C ATOM 0 H MET A 2 -5.030 8.759 4.441 1.00 0.00 H new ATOM 0 HA MET A 2 -6.334 10.486 2.456 1.00 0.00 H new ATOM 0 HB2 MET A 2 -3.555 9.395 2.350 1.00 0.00 H new ATOM 0 HB3 MET A 2 -4.518 9.093 0.917 1.00 0.00 H new ATOM 0 HG2 MET A 2 -5.061 11.795 1.564 1.00 0.00 H new ATOM 0 HG3 MET A 2 -3.343 11.615 1.864 1.00 0.00 H new ATOM 0 HE1 MET A 2 -1.795 11.748 -1.458 1.00 0.00 H new ATOM 0 HE2 MET A 2 -2.032 12.644 0.061 1.00 0.00 H new ATOM 0 HE3 MET A 2 -1.577 10.924 0.104 1.00 0.00 H new ATOM 34 N ARG A 3 -7.339 8.473 1.354 1.00 0.00 N ATOM 35 CA ARG A 3 -8.129 7.331 0.924 1.00 0.00 C ATOM 36 C ARG A 3 -7.247 6.084 0.820 1.00 0.00 C ATOM 37 O ARG A 3 -7.555 5.050 1.410 1.00 0.00 O ATOM 38 CB ARG A 3 -8.788 7.597 -0.431 1.00 0.00 C ATOM 39 CG ARG A 3 -10.092 6.808 -0.570 1.00 0.00 C ATOM 40 CD ARG A 3 -11.105 7.570 -1.426 1.00 0.00 C ATOM 41 NE ARG A 3 -12.037 8.324 -0.557 1.00 0.00 N ATOM 42 CZ ARG A 3 -13.224 8.797 -0.961 1.00 0.00 C ATOM 43 NH1 ARG A 3 -13.631 8.598 -2.221 1.00 0.00 N ATOM 44 NH2 ARG A 3 -14.003 9.469 -0.102 1.00 0.00 N ATOM 0 H ARG A 3 -7.548 9.344 0.867 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.908 7.167 1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.990 8.663 -0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.104 7.320 -1.233 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.887 5.837 -1.021 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.514 6.619 0.417 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.585 8.255 -2.096 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.662 6.873 -2.052 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.758 8.494 0.409 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.038 8.086 -2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.535 8.958 -2.528 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.692 9.620 0.858 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.907 9.830 -0.408 1.00 0.00 H new ATOM 58 N LEU A 4 -6.168 6.224 0.065 1.00 0.00 N ATOM 59 CA LEU A 4 -5.240 5.123 -0.125 1.00 0.00 C ATOM 60 C LEU A 4 -4.019 5.330 0.774 1.00 0.00 C ATOM 61 O LEU A 4 -3.203 6.216 0.526 1.00 0.00 O ATOM 62 CB LEU A 4 -4.892 4.964 -1.607 1.00 0.00 C ATOM 63 CG LEU A 4 -5.283 3.631 -2.248 1.00 0.00 C ATOM 64 CD1 LEU A 4 -5.025 2.465 -1.291 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.733 3.661 -2.736 1.00 0.00 C ATOM 0 H LEU A 4 -5.916 7.084 -0.423 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.701 4.181 0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.377 5.767 -2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.817 5.099 -1.724 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.652 3.475 -3.123 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.312 1.530 -1.772 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.966 2.432 -1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.613 2.602 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.985 2.701 -3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.397 3.851 -1.893 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.851 4.452 -3.476 1.00 0.00 H new ATOM 77 N SER A 5 -3.932 4.496 1.801 1.00 0.00 N ATOM 78 CA SER A 5 -2.825 4.576 2.738 1.00 0.00 C ATOM 79 C SER A 5 -2.693 3.259 3.506 1.00 0.00 C ATOM 80 O SER A 5 -1.622 2.654 3.528 1.00 0.00 O ATOM 81 CB SER A 5 -3.011 5.741 3.712 1.00 0.00 C ATOM 82 OG SER A 5 -2.570 5.415 5.026 1.00 0.00 O ATOM 0 H SER A 5 -4.610 3.762 2.004 1.00 0.00 H new ATOM 0 HA SER A 5 -1.910 4.753 2.172 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.459 6.608 3.349 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.063 6.023 3.743 1.00 0.00 H new ATOM 0 HG SER A 5 -2.704 6.185 5.617 1.00 0.00 H new ATOM 88 N LYS A 6 -3.796 2.854 4.116 1.00 0.00 N ATOM 89 CA LYS A 6 -3.818 1.620 4.883 1.00 0.00 C ATOM 90 C LYS A 6 -3.697 0.430 3.929 1.00 0.00 C ATOM 91 O LYS A 6 -2.932 -0.500 4.185 1.00 0.00 O ATOM 92 CB LYS A 6 -5.057 1.567 5.780 1.00 0.00 C ATOM 93 CG LYS A 6 -4.820 0.659 6.988 1.00 0.00 C ATOM 94 CD LYS A 6 -4.270 -0.701 6.554 1.00 0.00 C ATOM 95 CE LYS A 6 -4.578 -1.775 7.599 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.334 -2.218 8.268 1.00 0.00 N ATOM 0 H LYS A 6 -4.682 3.359 4.095 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.964 1.576 5.558 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.308 2.572 6.119 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.910 1.202 5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.120 1.136 7.674 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.754 0.520 7.532 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.706 -0.985 5.596 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.192 -0.631 6.406 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.276 -1.382 8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.065 -2.626 7.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.560 -2.947 8.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.681 -2.612 7.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.886 -1.407 8.739 1.00 0.00 H new ATOM 110 N PHE A 7 -4.462 0.497 2.850 1.00 0.00 N ATOM 111 CA PHE A 7 -4.450 -0.564 1.857 1.00 0.00 C ATOM 112 C PHE A 7 -3.219 -0.456 0.955 1.00 0.00 C ATOM 113 O PHE A 7 -2.712 -1.465 0.468 1.00 0.00 O ATOM 114 CB PHE A 7 -5.708 -0.392 1.005 1.00 0.00 C ATOM 115 CG PHE A 7 -5.744 -1.283 -0.239 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.899 -1.037 -1.277 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.621 -2.321 -0.307 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.932 -1.863 -2.431 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.653 -3.147 -1.461 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.809 -2.901 -2.499 1.00 0.00 C ATOM 0 H PHE A 7 -5.094 1.270 2.641 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.422 -1.536 2.350 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.582 -0.607 1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.785 0.650 0.695 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.203 -0.213 -1.223 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.292 -2.516 0.516 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.261 -1.668 -3.255 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.348 -3.972 -1.515 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.835 -3.529 -3.377 1.00 0.00 H new ATOM 130 N PHE A 8 -2.773 0.776 0.760 1.00 0.00 N ATOM 131 CA PHE A 8 -1.612 1.029 -0.075 1.00 0.00 C ATOM 132 C PHE A 8 -0.342 0.468 0.568 1.00 0.00 C ATOM 133 O PHE A 8 0.431 -0.233 -0.085 1.00 0.00 O ATOM 134 CB PHE A 8 -1.475 2.548 -0.205 1.00 0.00 C ATOM 135 CG PHE A 8 -0.531 2.994 -1.322 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.961 2.998 -2.613 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.736 3.389 -1.027 1.00 0.00 C ATOM 138 CE1 PHE A 8 -0.085 3.412 -3.651 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.612 3.804 -2.065 1.00 0.00 C ATOM 140 CZ PHE A 8 1.183 3.806 -3.355 1.00 0.00 C ATOM 0 H PHE A 8 -3.195 1.611 1.167 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.740 0.548 -1.045 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.461 2.977 -0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.118 2.953 0.742 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.968 2.686 -2.848 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.077 3.387 -0.002 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.426 3.414 -4.676 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.618 4.118 -1.830 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.849 4.120 -4.145 1.00 0.00 H new ATOM 150 N ARG A 9 -0.166 0.795 1.839 1.00 0.00 N ATOM 151 CA ARG A 9 0.996 0.332 2.578 1.00 0.00 C ATOM 152 C ARG A 9 0.866 -1.160 2.891 1.00 0.00 C ATOM 153 O ARG A 9 1.861 -1.828 3.173 1.00 0.00 O ATOM 154 CB ARG A 9 1.162 1.108 3.886 1.00 0.00 C ATOM 155 CG ARG A 9 2.541 1.768 3.960 1.00 0.00 C ATOM 156 CD ARG A 9 2.430 3.213 4.450 1.00 0.00 C ATOM 157 NE ARG A 9 2.335 4.133 3.295 1.00 0.00 N ATOM 158 CZ ARG A 9 3.395 4.624 2.636 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.634 4.285 3.014 1.00 0.00 N ATOM 160 NH2 ARG A 9 3.213 5.453 1.599 1.00 0.00 N ATOM 0 H ARG A 9 -0.809 1.376 2.377 1.00 0.00 H new ATOM 0 HA ARG A 9 1.874 0.501 1.955 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.386 1.869 3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.032 0.434 4.732 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.184 1.200 4.632 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.011 1.748 2.977 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.552 3.323 5.087 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.298 3.467 5.058 1.00 0.00 H new ATOM 0 HE ARG A 9 1.405 4.411 2.980 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.772 3.653 3.803 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.440 4.658 2.513 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.269 5.710 1.311 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.019 5.827 1.097 1.00 0.00 H new ATOM 174 N ASP A 10 -0.367 -1.639 2.831 1.00 0.00 N ATOM 175 CA ASP A 10 -0.640 -3.041 3.104 1.00 0.00 C ATOM 176 C ASP A 10 0.086 -3.908 2.073 1.00 0.00 C ATOM 177 O ASP A 10 0.241 -5.113 2.269 1.00 0.00 O ATOM 178 CB ASP A 10 -2.137 -3.340 3.004 1.00 0.00 C ATOM 179 CG ASP A 10 -2.678 -4.293 4.072 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.623 -3.906 5.259 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.134 -5.388 3.677 1.00 0.00 O ATOM 0 H ASP A 10 -1.189 -1.082 2.597 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.295 -3.261 4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.685 -2.400 3.066 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.343 -3.765 2.021 1.00 0.00 H new ATOM 186 N PHE A 11 0.511 -3.261 0.998 1.00 0.00 N ATOM 187 CA PHE A 11 1.216 -3.957 -0.065 1.00 0.00 C ATOM 188 C PHE A 11 2.555 -3.282 -0.369 1.00 0.00 C ATOM 189 O PHE A 11 3.571 -3.956 -0.536 1.00 0.00 O ATOM 190 CB PHE A 11 0.330 -3.890 -1.310 1.00 0.00 C ATOM 191 CG PHE A 11 1.089 -4.072 -2.625 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.739 -5.241 -2.879 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.115 -3.067 -3.541 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.444 -5.410 -4.100 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.820 -3.237 -4.762 1.00 0.00 C ATOM 196 CZ PHE A 11 2.470 -4.404 -5.016 1.00 0.00 C ATOM 0 H PHE A 11 0.381 -2.262 0.840 1.00 0.00 H new ATOM 0 HA PHE A 11 1.418 -4.985 0.235 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.440 -4.659 -1.237 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.181 -2.928 -1.328 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.718 -6.040 -2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.599 -2.140 -3.340 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.960 -6.337 -4.302 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.840 -2.439 -5.489 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.007 -4.532 -5.944 1.00 0.00 H new ATOM 206 N ILE A 12 2.513 -1.960 -0.432 1.00 0.00 N ATOM 207 CA ILE A 12 3.710 -1.185 -0.713 1.00 0.00 C ATOM 208 C ILE A 12 4.839 -1.646 0.212 1.00 0.00 C ATOM 209 O ILE A 12 5.985 -1.773 -0.218 1.00 0.00 O ATOM 210 CB ILE A 12 3.414 0.313 -0.621 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.989 0.872 -1.981 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.605 1.073 -0.035 1.00 0.00 C ATOM 213 CD1 ILE A 12 1.558 0.455 -2.323 1.00 0.00 C ATOM 0 H ILE A 12 1.669 -1.405 -0.293 1.00 0.00 H new ATOM 0 HA ILE A 12 4.043 -1.358 -1.736 1.00 0.00 H new ATOM 0 HB ILE A 12 2.576 0.454 0.061 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.062 1.960 -1.970 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.670 0.515 -2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.368 2.135 0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.820 0.698 0.966 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.478 0.928 -0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.282 0.866 -3.294 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.494 -0.633 -2.357 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.877 0.834 -1.561 1.00 0.00 H new ATOM 225 N LEU A 13 4.476 -1.883 1.464 1.00 0.00 N ATOM 226 CA LEU A 13 5.444 -2.327 2.452 1.00 0.00 C ATOM 227 C LEU A 13 6.253 -3.492 1.880 1.00 0.00 C ATOM 228 O LEU A 13 7.400 -3.708 2.271 1.00 0.00 O ATOM 229 CB LEU A 13 4.748 -2.652 3.775 1.00 0.00 C ATOM 230 CG LEU A 13 4.200 -4.074 3.913 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.743 -4.350 5.346 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.086 -4.333 2.896 1.00 0.00 C ATOM 0 H LEU A 13 3.525 -1.776 1.817 1.00 0.00 H new ATOM 0 HA LEU A 13 6.151 -1.529 2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.454 -2.475 4.587 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.924 -1.952 3.911 1.00 0.00 H new ATOM 0 HG LEU A 13 5.007 -4.773 3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.358 -5.367 5.416 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.587 -4.234 6.026 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.958 -3.646 5.619 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.714 -5.351 3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.272 -3.627 3.061 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.478 -4.206 1.887 1.00 0.00 H new ATOM 244 N GLN A 14 5.625 -4.213 0.962 1.00 0.00 N ATOM 245 CA GLN A 14 6.273 -5.351 0.332 1.00 0.00 C ATOM 246 C GLN A 14 6.707 -6.367 1.391 1.00 0.00 C ATOM 247 O GLN A 14 6.846 -6.026 2.564 1.00 0.00 O ATOM 248 CB GLN A 14 7.463 -4.902 -0.519 1.00 0.00 C ATOM 249 CG GLN A 14 7.489 -5.642 -1.858 1.00 0.00 C ATOM 250 CD GLN A 14 8.925 -5.832 -2.351 1.00 0.00 C ATOM 251 OE1 GLN A 14 9.879 -5.346 -1.767 1.00 0.00 O ATOM 252 NE2 GLN A 14 9.024 -6.563 -3.459 1.00 0.00 N ATOM 0 H GLN A 14 4.675 -4.031 0.640 1.00 0.00 H new ATOM 0 HA GLN A 14 5.555 -5.832 -0.332 1.00 0.00 H new ATOM 0 HB2 GLN A 14 7.405 -3.828 -0.694 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.391 -5.087 0.021 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.006 -6.613 -1.750 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.918 -5.082 -2.598 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.184 -6.940 -3.898 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.940 -6.746 -3.869 1.00 0.00 H new ATOM 261 N ARG A 15 6.910 -7.595 0.937 1.00 0.00 N ATOM 262 CA ARG A 15 7.326 -8.664 1.830 1.00 0.00 C ATOM 263 C ARG A 15 8.626 -8.285 2.542 1.00 0.00 C ATOM 264 O ARG A 15 8.696 -8.310 3.769 1.00 0.00 O ATOM 265 CB ARG A 15 7.534 -9.972 1.065 1.00 0.00 C ATOM 266 CG ARG A 15 6.196 -10.558 0.606 1.00 0.00 C ATOM 267 CD ARG A 15 5.824 -11.787 1.437 1.00 0.00 C ATOM 268 NE ARG A 15 5.132 -11.369 2.677 1.00 0.00 N ATOM 269 CZ ARG A 15 4.580 -12.219 3.552 1.00 0.00 C ATOM 270 NH1 ARG A 15 4.635 -13.540 3.330 1.00 0.00 N ATOM 271 NH2 ARG A 15 3.972 -11.751 4.651 1.00 0.00 N ATOM 0 H ARG A 15 6.794 -7.874 -0.037 1.00 0.00 H new ATOM 0 HA ARG A 15 6.534 -8.809 2.565 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.173 -9.794 0.200 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.051 -10.691 1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.414 -9.804 0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.256 -10.831 -0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.180 -12.448 0.856 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.721 -12.354 1.685 1.00 0.00 H new ATOM 0 HE ARG A 15 5.072 -10.371 2.877 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.098 -13.898 2.494 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.214 -14.187 3.997 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.929 -10.746 4.822 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.552 -12.400 5.317 1.00 0.00 H new ATOM 285 N LYS A 16 9.624 -7.944 1.740 1.00 0.00 N ATOM 286 CA LYS A 16 10.919 -7.561 2.277 1.00 0.00 C ATOM 287 C LYS A 16 10.713 -6.691 3.519 1.00 0.00 C ATOM 288 O LYS A 16 9.868 -5.796 3.522 1.00 0.00 O ATOM 289 CB LYS A 16 11.773 -6.896 1.195 1.00 0.00 C ATOM 290 CG LYS A 16 12.639 -7.928 0.471 1.00 0.00 C ATOM 291 CD LYS A 16 11.774 -8.924 -0.302 1.00 0.00 C ATOM 292 CE LYS A 16 11.002 -8.226 -1.424 1.00 0.00 C ATOM 293 NZ LYS A 16 11.172 -8.954 -2.701 1.00 0.00 N ATOM 0 H LYS A 16 9.562 -7.925 0.722 1.00 0.00 H new ATOM 0 HA LYS A 16 11.477 -8.443 2.593 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.128 -6.389 0.477 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.409 -6.134 1.645 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.318 -7.421 -0.215 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.256 -8.461 1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.404 -9.708 -0.722 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.074 -9.408 0.379 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.944 -8.173 -1.167 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.355 -7.201 -1.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.388 -8.719 -3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.073 -8.678 -3.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.175 -9.978 -2.519 1.00 0.00 H new ATOM 307 N LYS A 17 11.499 -6.983 4.544 1.00 0.00 N ATOM 308 CA LYS A 17 11.415 -6.239 5.789 1.00 0.00 C ATOM 309 C LYS A 17 9.943 -6.038 6.158 1.00 0.00 C ATOM 310 O LYS A 17 9.414 -4.934 6.036 1.00 0.00 O ATOM 311 CB LYS A 17 12.207 -4.934 5.689 1.00 0.00 C ATOM 312 CG LYS A 17 13.585 -5.078 6.338 1.00 0.00 C ATOM 313 CD LYS A 17 13.475 -5.077 7.864 1.00 0.00 C ATOM 314 CE LYS A 17 13.995 -3.763 8.450 1.00 0.00 C ATOM 315 NZ LYS A 17 15.255 -3.989 9.194 1.00 0.00 N ATOM 0 H LYS A 17 12.198 -7.726 4.538 1.00 0.00 H new ATOM 0 HA LYS A 17 11.875 -6.802 6.601 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.322 -4.653 4.642 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.654 -4.131 6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.053 -6.004 6.004 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.230 -4.261 6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.436 -5.224 8.157 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.043 -5.912 8.274 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.163 -3.042 7.650 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.246 -3.333 9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.594 -3.087 9.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.084 -4.660 9.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.973 -4.379 8.550 1.00 0.00 H new TER 329 LYS A 17