USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 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+ 132:sc= 0.0364 (180deg=-0.0389) 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+ 156:sc= -0.0516 (180deg=-0.37) USER MOD Single : A 14 GLN : amide:sc= -0.0378 X(o=-0.038,f=-0.25) 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 -7.511 13.865 4.881 1.00 0.00 N ATOM 2 CA GLU A 1 -7.956 12.488 4.750 1.00 0.00 C ATOM 3 C GLU A 1 -7.203 11.793 3.614 1.00 0.00 C ATOM 4 O GLU A 1 -6.903 12.411 2.594 1.00 0.00 O ATOM 5 CB GLU A 1 -9.468 12.418 4.530 1.00 0.00 C ATOM 6 CG GLU A 1 -9.851 13.012 3.173 1.00 0.00 C ATOM 7 CD GLU A 1 -10.826 14.180 3.342 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.028 13.958 3.550 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.294 15.351 3.249 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.338 14.493 4.939 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.939 13.964 5.744 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.937 14.125 4.054 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.734 11.965 5.680 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.800 11.381 4.584 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.981 12.959 5.326 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.955 13.354 2.655 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.305 12.242 2.550 1.00 0.00 H new ATOM 17 N MET A 2 -6.920 10.516 3.829 1.00 0.00 N ATOM 18 CA MET A 2 -6.208 9.730 2.836 1.00 0.00 C ATOM 19 C MET A 2 -7.053 8.545 2.365 1.00 0.00 C ATOM 20 O MET A 2 -7.565 7.780 3.182 1.00 0.00 O ATOM 21 CB MET A 2 -4.897 9.216 3.434 1.00 0.00 C ATOM 22 CG MET A 2 -3.745 9.358 2.437 1.00 0.00 C ATOM 23 SD MET A 2 -2.324 10.076 3.241 1.00 0.00 S ATOM 24 CE MET A 2 -2.421 11.743 2.610 1.00 0.00 C ATOM 0 H MET A 2 -7.171 10.007 4.676 1.00 0.00 H new ATOM 0 HA MET A 2 -6.000 10.368 1.977 1.00 0.00 H new ATOM 0 HB2 MET A 2 -4.666 9.771 4.343 1.00 0.00 H new ATOM 0 HB3 MET A 2 -5.009 8.170 3.719 1.00 0.00 H new ATOM 0 HG2 MET A 2 -3.486 8.382 2.027 1.00 0.00 H new ATOM 0 HG3 MET A 2 -4.054 9.984 1.600 1.00 0.00 H new ATOM 0 HE1 MET A 2 -1.600 12.334 3.016 1.00 0.00 H new ATOM 0 HE2 MET A 2 -2.352 11.725 1.522 1.00 0.00 H new ATOM 0 HE3 MET A 2 -3.370 12.190 2.906 1.00 0.00 H new ATOM 34 N ARG A 3 -7.173 8.429 1.051 1.00 0.00 N ATOM 35 CA ARG A 3 -7.947 7.350 0.463 1.00 0.00 C ATOM 36 C ARG A 3 -7.131 6.056 0.450 1.00 0.00 C ATOM 37 O ARG A 3 -7.557 5.044 1.004 1.00 0.00 O ATOM 38 CB ARG A 3 -8.371 7.692 -0.968 1.00 0.00 C ATOM 39 CG ARG A 3 -9.699 7.020 -1.322 1.00 0.00 C ATOM 40 CD ARG A 3 -10.283 7.606 -2.609 1.00 0.00 C ATOM 41 NE ARG A 3 -10.407 6.547 -3.636 1.00 0.00 N ATOM 42 CZ ARG A 3 -11.454 5.718 -3.737 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.475 5.820 -2.875 1.00 0.00 N ATOM 44 NH2 ARG A 3 -11.481 4.787 -4.701 1.00 0.00 N ATOM 0 H ARG A 3 -6.747 9.065 0.377 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.841 7.214 1.072 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.466 8.773 -1.074 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.599 7.370 -1.667 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.547 5.947 -1.442 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.407 7.152 -0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.260 8.045 -2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.643 8.408 -2.977 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.648 6.442 -4.309 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.455 6.529 -2.142 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.272 5.189 -2.952 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.704 4.710 -5.358 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.278 4.156 -4.778 1.00 0.00 H new ATOM 58 N LEU A 4 -5.972 6.131 -0.187 1.00 0.00 N ATOM 59 CA LEU A 4 -5.093 4.978 -0.279 1.00 0.00 C ATOM 60 C LEU A 4 -3.894 5.182 0.651 1.00 0.00 C ATOM 61 O LEU A 4 -2.999 5.970 0.352 1.00 0.00 O ATOM 62 CB LEU A 4 -4.703 4.716 -1.734 1.00 0.00 C ATOM 63 CG LEU A 4 -5.275 3.443 -2.363 1.00 0.00 C ATOM 64 CD1 LEU A 4 -5.189 2.265 -1.390 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.703 3.672 -2.862 1.00 0.00 C ATOM 0 H LEU A 4 -5.621 6.972 -0.644 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.609 4.078 0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.021 5.569 -2.334 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.616 4.671 -1.796 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.668 3.188 -3.232 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.602 1.373 -1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.147 2.087 -1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.757 2.495 -0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.086 2.752 -3.304 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.338 3.964 -2.026 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.704 4.463 -3.612 1.00 0.00 H new ATOM 77 N SER A 5 -3.916 4.457 1.760 1.00 0.00 N ATOM 78 CA SER A 5 -2.844 4.548 2.735 1.00 0.00 C ATOM 79 C SER A 5 -2.718 3.227 3.499 1.00 0.00 C ATOM 80 O SER A 5 -1.655 2.609 3.505 1.00 0.00 O ATOM 81 CB SER A 5 -3.080 5.704 3.709 1.00 0.00 C ATOM 82 OG SER A 5 -2.482 5.464 4.979 1.00 0.00 O ATOM 0 H SER A 5 -4.660 3.804 2.004 1.00 0.00 H new ATOM 0 HA SER A 5 -1.913 4.743 2.202 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.675 6.623 3.286 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.152 5.857 3.836 1.00 0.00 H new ATOM 0 HG SER A 5 -2.654 6.226 5.571 1.00 0.00 H new ATOM 88 N LYS A 6 -3.818 2.836 4.125 1.00 0.00 N ATOM 89 CA LYS A 6 -3.845 1.601 4.891 1.00 0.00 C ATOM 90 C LYS A 6 -3.697 0.412 3.938 1.00 0.00 C ATOM 91 O LYS A 6 -2.932 -0.511 4.207 1.00 0.00 O ATOM 92 CB LYS A 6 -5.100 1.539 5.763 1.00 0.00 C ATOM 93 CG LYS A 6 -4.897 0.590 6.946 1.00 0.00 C ATOM 94 CD LYS A 6 -4.427 -0.786 6.471 1.00 0.00 C ATOM 95 CE LYS A 6 -4.829 -1.877 7.465 1.00 0.00 C ATOM 96 NZ LYS A 6 -6.293 -2.096 7.429 1.00 0.00 N ATOM 0 H LYS A 6 -4.698 3.353 4.118 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.003 1.562 5.582 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.343 2.536 6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.947 1.204 5.165 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.163 1.012 7.633 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.830 0.488 7.499 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.857 -1.004 5.493 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.344 -0.782 6.349 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.310 -2.805 7.225 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.522 -1.592 8.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.509 -3.056 7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.763 -1.400 8.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.637 -1.986 6.454 1.00 0.00 H new ATOM 110 N PHE A 7 -4.445 0.475 2.846 1.00 0.00 N ATOM 111 CA PHE A 7 -4.407 -0.585 1.852 1.00 0.00 C ATOM 112 C PHE A 7 -3.166 -0.462 0.966 1.00 0.00 C ATOM 113 O PHE A 7 -2.616 -1.467 0.520 1.00 0.00 O ATOM 114 CB PHE A 7 -5.657 -0.428 0.984 1.00 0.00 C ATOM 115 CG PHE A 7 -5.677 -1.335 -0.248 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.821 -1.103 -1.278 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.551 -2.375 -0.312 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.839 -1.946 -2.421 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.570 -3.218 -1.455 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.713 -2.985 -2.486 1.00 0.00 C ATOM 0 H PHE A 7 -5.080 1.243 2.628 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.373 -1.557 2.345 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.537 -0.638 1.591 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.734 0.610 0.660 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.127 -0.277 -1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.231 -2.560 0.507 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.158 -1.761 -3.239 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.264 -4.044 -1.506 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.727 -3.625 -3.356 1.00 0.00 H new ATOM 130 N PHE A 8 -2.762 0.779 0.738 1.00 0.00 N ATOM 131 CA PHE A 8 -1.596 1.046 -0.088 1.00 0.00 C ATOM 132 C PHE A 8 -0.327 0.488 0.559 1.00 0.00 C ATOM 133 O PHE A 8 0.455 -0.202 -0.093 1.00 0.00 O ATOM 134 CB PHE A 8 -1.469 2.567 -0.204 1.00 0.00 C ATOM 135 CG PHE A 8 -0.514 3.029 -1.306 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.935 3.065 -2.599 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.755 3.404 -0.993 1.00 0.00 C ATOM 138 CE1 PHE A 8 -0.050 3.495 -3.623 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.641 3.833 -2.017 1.00 0.00 C ATOM 140 CZ PHE A 8 1.219 3.870 -3.309 1.00 0.00 C ATOM 0 H PHE A 8 -3.221 1.610 1.110 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.713 0.572 -1.062 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.456 2.991 -0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.127 2.967 0.751 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.943 2.766 -2.847 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.089 3.376 0.034 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.384 3.524 -4.650 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.650 4.130 -1.769 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.893 4.198 -4.087 1.00 0.00 H new ATOM 150 N ARG A 9 -0.162 0.806 1.835 1.00 0.00 N ATOM 151 CA ARG A 9 0.999 0.346 2.577 1.00 0.00 C ATOM 152 C ARG A 9 0.867 -1.145 2.896 1.00 0.00 C ATOM 153 O ARG A 9 1.860 -1.812 3.182 1.00 0.00 O ATOM 154 CB ARG A 9 1.164 1.126 3.883 1.00 0.00 C ATOM 155 CG ARG A 9 2.506 1.861 3.916 1.00 0.00 C ATOM 156 CD ARG A 9 2.305 3.375 3.841 1.00 0.00 C ATOM 157 NE ARG A 9 2.455 3.837 2.442 1.00 0.00 N ATOM 158 CZ ARG A 9 2.618 5.119 2.088 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.652 6.075 3.027 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.746 5.445 0.795 1.00 0.00 N ATOM 0 H ARG A 9 -0.813 1.377 2.374 1.00 0.00 H new ATOM 0 HA ARG A 9 1.878 0.513 1.954 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.350 1.843 3.988 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.098 0.443 4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.041 1.607 4.831 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.126 1.531 3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.316 3.638 4.215 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.031 3.879 4.479 1.00 0.00 H new ATOM 0 HE ARG A 9 2.433 3.136 1.702 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.554 5.827 4.011 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.776 7.051 2.757 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.719 4.717 0.081 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.870 6.421 0.525 1.00 0.00 H new ATOM 174 N ASP A 10 -0.367 -1.624 2.836 1.00 0.00 N ATOM 175 CA ASP A 10 -0.641 -3.022 3.115 1.00 0.00 C ATOM 176 C ASP A 10 0.074 -3.895 2.080 1.00 0.00 C ATOM 177 O ASP A 10 0.226 -5.098 2.277 1.00 0.00 O ATOM 178 CB ASP A 10 -2.139 -3.319 3.027 1.00 0.00 C ATOM 179 CG ASP A 10 -2.538 -4.752 3.383 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.220 -5.648 2.572 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.152 -4.920 4.459 1.00 0.00 O ATOM 0 H ASP A 10 -1.188 -1.068 2.598 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.288 -3.239 4.123 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.669 -2.635 3.690 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.477 -3.105 2.013 1.00 0.00 H new ATOM 186 N PHE A 11 0.493 -3.252 1.000 1.00 0.00 N ATOM 187 CA PHE A 11 1.188 -3.952 -0.066 1.00 0.00 C ATOM 188 C PHE A 11 2.530 -3.287 -0.377 1.00 0.00 C ATOM 189 O PHE A 11 3.538 -3.968 -0.558 1.00 0.00 O ATOM 190 CB PHE A 11 0.295 -3.878 -1.307 1.00 0.00 C ATOM 191 CG PHE A 11 0.997 -4.290 -2.603 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.726 -3.379 -3.301 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.890 -5.568 -3.057 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.377 -3.761 -4.503 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.541 -5.950 -4.260 1.00 0.00 C ATOM 196 CZ PHE A 11 2.270 -5.038 -4.958 1.00 0.00 C ATOM 0 H PHE A 11 0.364 -2.253 0.841 1.00 0.00 H new ATOM 0 HA PHE A 11 1.385 -4.982 0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.573 -4.519 -1.156 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.076 -2.859 -1.415 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.810 -2.364 -2.941 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.310 -6.292 -2.503 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.957 -3.037 -5.056 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.457 -6.965 -4.621 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.764 -5.328 -5.874 1.00 0.00 H new ATOM 206 N ILE A 12 2.500 -1.963 -0.428 1.00 0.00 N ATOM 207 CA ILE A 12 3.700 -1.197 -0.713 1.00 0.00 C ATOM 208 C ILE A 12 4.829 -1.665 0.208 1.00 0.00 C ATOM 209 O ILE A 12 5.972 -1.803 -0.226 1.00 0.00 O ATOM 210 CB ILE A 12 3.414 0.303 -0.621 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.999 0.866 -1.982 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.609 1.054 -0.032 1.00 0.00 C ATOM 213 CD1 ILE A 12 1.581 0.422 -2.349 1.00 0.00 C ATOM 0 H ILE A 12 1.662 -1.401 -0.276 1.00 0.00 H new ATOM 0 HA ILE A 12 4.029 -1.373 -1.737 1.00 0.00 H new ATOM 0 HB ILE A 12 2.575 0.449 0.059 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.049 1.955 -1.960 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.699 0.530 -2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.379 2.118 0.022 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.819 0.676 0.969 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.482 0.903 -0.667 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.310 0.836 -3.320 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.541 -0.666 -2.394 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.881 0.780 -1.594 1.00 0.00 H new ATOM 225 N LEU A 13 4.470 -1.895 1.463 1.00 0.00 N ATOM 226 CA LEU A 13 5.438 -2.344 2.448 1.00 0.00 C ATOM 227 C LEU A 13 6.234 -3.518 1.876 1.00 0.00 C ATOM 228 O LEU A 13 7.380 -3.742 2.263 1.00 0.00 O ATOM 229 CB LEU A 13 4.744 -2.661 3.775 1.00 0.00 C ATOM 230 CG LEU A 13 4.185 -4.077 3.918 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.732 -4.345 5.355 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.064 -4.329 2.908 1.00 0.00 C ATOM 0 H LEU A 13 3.522 -1.779 1.820 1.00 0.00 H new ATOM 0 HA LEU A 13 6.152 -1.551 2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.454 -2.489 4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.926 -1.953 3.913 1.00 0.00 H new ATOM 0 HG LEU A 13 4.984 -4.784 3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.339 -5.359 5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.580 -4.234 6.031 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.954 -3.633 5.630 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.684 -5.343 3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.256 -3.616 3.075 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.451 -4.207 1.896 1.00 0.00 H new ATOM 244 N GLN A 14 5.597 -4.236 0.964 1.00 0.00 N ATOM 245 CA GLN A 14 6.232 -5.382 0.334 1.00 0.00 C ATOM 246 C GLN A 14 6.259 -5.205 -1.186 1.00 0.00 C ATOM 247 O GLN A 14 5.236 -5.362 -1.850 1.00 0.00 O ATOM 248 CB GLN A 14 5.526 -6.682 0.722 1.00 0.00 C ATOM 249 CG GLN A 14 6.102 -7.251 2.020 1.00 0.00 C ATOM 250 CD GLN A 14 6.077 -8.781 2.007 1.00 0.00 C ATOM 251 OE1 GLN A 14 6.497 -9.426 1.060 1.00 0.00 O ATOM 252 NE2 GLN A 14 5.562 -9.324 3.106 1.00 0.00 N ATOM 0 H GLN A 14 4.647 -4.047 0.645 1.00 0.00 H new ATOM 0 HA GLN A 14 7.260 -5.445 0.691 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.458 -6.498 0.843 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.635 -7.413 -0.080 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.126 -6.902 2.151 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.528 -6.882 2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.228 -8.726 3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.501 -10.338 3.193 1.00 0.00 H new ATOM 261 N ARG A 15 7.440 -4.879 -1.691 1.00 0.00 N ATOM 262 CA ARG A 15 7.613 -4.679 -3.120 1.00 0.00 C ATOM 263 C ARG A 15 7.501 -6.014 -3.860 1.00 0.00 C ATOM 264 O ARG A 15 7.040 -6.058 -4.999 1.00 0.00 O ATOM 265 CB ARG A 15 8.972 -4.047 -3.427 1.00 0.00 C ATOM 266 CG ARG A 15 8.904 -2.522 -3.317 1.00 0.00 C ATOM 267 CD ARG A 15 8.570 -2.089 -1.888 1.00 0.00 C ATOM 268 NE ARG A 15 9.581 -2.622 -0.948 1.00 0.00 N ATOM 269 CZ ARG A 15 9.538 -2.448 0.380 1.00 0.00 C ATOM 270 NH1 ARG A 15 8.533 -1.756 0.933 1.00 0.00 N ATOM 271 NH2 ARG A 15 10.500 -2.968 1.156 1.00 0.00 N ATOM 0 H ARG A 15 8.286 -4.748 -1.136 1.00 0.00 H new ATOM 0 HA ARG A 15 6.826 -4.005 -3.458 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.721 -4.432 -2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.290 -4.329 -4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.858 -2.089 -3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.149 -2.138 -4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.542 -1.001 -1.826 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.579 -2.450 -1.612 1.00 0.00 H new ATOM 0 HE ARG A 15 10.359 -3.155 -1.335 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.800 -1.361 0.343 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.500 -1.624 1.944 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.265 -3.496 0.735 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.467 -2.835 2.167 1.00 0.00 H new ATOM 285 N LYS A 16 7.930 -7.068 -3.181 1.00 0.00 N ATOM 286 CA LYS A 16 7.884 -8.400 -3.761 1.00 0.00 C ATOM 287 C LYS A 16 6.572 -8.571 -4.530 1.00 0.00 C ATOM 288 O LYS A 16 6.558 -8.511 -5.759 1.00 0.00 O ATOM 289 CB LYS A 16 8.106 -9.461 -2.681 1.00 0.00 C ATOM 290 CG LYS A 16 9.582 -9.855 -2.595 1.00 0.00 C ATOM 291 CD LYS A 16 10.433 -8.684 -2.097 1.00 0.00 C ATOM 292 CE LYS A 16 11.055 -7.922 -3.270 1.00 0.00 C ATOM 293 NZ LYS A 16 12.531 -8.003 -3.215 1.00 0.00 N ATOM 0 H LYS A 16 8.311 -7.027 -2.236 1.00 0.00 H new ATOM 0 HA LYS A 16 8.694 -8.532 -4.478 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.771 -9.079 -1.717 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.503 -10.342 -2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.697 -10.705 -1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.935 -10.175 -3.576 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.817 -8.008 -1.505 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.220 -9.055 -1.441 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.697 -8.337 -4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.741 -6.879 -3.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.937 -7.481 -4.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.869 -7.586 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.826 -8.999 -3.265 1.00 0.00 H new ATOM 307 N LYS A 17 5.503 -8.780 -3.776 1.00 0.00 N ATOM 308 CA LYS A 17 4.190 -8.961 -4.372 1.00 0.00 C ATOM 309 C LYS A 17 3.132 -8.335 -3.464 1.00 0.00 C ATOM 310 O LYS A 17 1.992 -8.797 -3.421 1.00 0.00 O ATOM 311 CB LYS A 17 3.940 -10.439 -4.680 1.00 0.00 C ATOM 312 CG LYS A 17 3.142 -10.602 -5.975 1.00 0.00 C ATOM 313 CD LYS A 17 3.965 -10.157 -7.187 1.00 0.00 C ATOM 314 CE LYS A 17 4.395 -11.360 -8.028 1.00 0.00 C ATOM 315 NZ LYS A 17 5.456 -10.970 -8.985 1.00 0.00 N ATOM 0 H LYS A 17 5.519 -8.828 -2.757 1.00 0.00 H new ATOM 0 HA LYS A 17 4.133 -8.446 -5.331 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.892 -10.962 -4.767 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.398 -10.900 -3.854 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.846 -11.644 -6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.226 -10.015 -5.918 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.377 -9.472 -7.799 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.846 -9.609 -6.852 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.758 -12.155 -7.377 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.537 -11.758 -8.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.737 -11.798 -9.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.097 -10.227 -9.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.280 -10.611 -8.462 1.00 0.00 H new TER 329 LYS A 17