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+ 169:sc= -0.0237 (180deg=-0.254) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.14 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc=-0.000403 X(o=-0.0004,f=0) 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 -3.024 11.597 -1.141 1.00 0.00 N ATOM 2 CA GLU A 1 -2.632 10.360 -0.487 1.00 0.00 C ATOM 3 C GLU A 1 -3.402 10.185 0.823 1.00 0.00 C ATOM 4 O GLU A 1 -2.801 10.010 1.882 1.00 0.00 O ATOM 5 CB GLU A 1 -1.122 10.325 -0.244 1.00 0.00 C ATOM 6 CG GLU A 1 -0.657 11.575 0.505 1.00 0.00 C ATOM 7 CD GLU A 1 0.829 11.481 0.861 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.539 10.612 0.333 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.240 12.351 1.720 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.370 11.798 -1.924 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.991 11.502 -1.513 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.993 12.378 -0.455 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.881 9.528 -1.146 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.863 9.435 0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.598 10.252 -1.197 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.832 12.458 -0.110 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.245 11.698 1.414 1.00 0.00 H new ATOM 17 N MET A 2 -4.721 10.237 0.708 1.00 0.00 N ATOM 18 CA MET A 2 -5.580 10.086 1.870 1.00 0.00 C ATOM 19 C MET A 2 -6.418 8.810 1.770 1.00 0.00 C ATOM 20 O MET A 2 -6.667 8.145 2.776 1.00 0.00 O ATOM 21 CB MET A 2 -6.507 11.298 1.980 1.00 0.00 C ATOM 22 CG MET A 2 -6.666 11.735 3.439 1.00 0.00 C ATOM 23 SD MET A 2 -5.883 13.319 3.690 1.00 0.00 S ATOM 24 CE MET A 2 -4.287 12.785 4.284 1.00 0.00 C ATOM 0 H MET A 2 -5.216 10.382 -0.172 1.00 0.00 H new ATOM 0 HA MET A 2 -4.951 10.017 2.757 1.00 0.00 H new ATOM 0 HB2 MET A 2 -6.105 12.123 1.391 1.00 0.00 H new ATOM 0 HB3 MET A 2 -7.483 11.053 1.561 1.00 0.00 H new ATOM 0 HG2 MET A 2 -7.724 11.798 3.695 1.00 0.00 H new ATOM 0 HG3 MET A 2 -6.222 10.991 4.101 1.00 0.00 H new ATOM 0 HE1 MET A 2 -3.666 13.656 4.492 1.00 0.00 H new ATOM 0 HE2 MET A 2 -4.414 12.204 5.198 1.00 0.00 H new ATOM 0 HE3 MET A 2 -3.805 12.168 3.526 1.00 0.00 H new ATOM 34 N ARG A 3 -6.830 8.504 0.549 1.00 0.00 N ATOM 35 CA ARG A 3 -7.634 7.319 0.305 1.00 0.00 C ATOM 36 C ARG A 3 -6.777 6.059 0.434 1.00 0.00 C ATOM 37 O ARG A 3 -7.064 5.189 1.255 1.00 0.00 O ATOM 38 CB ARG A 3 -8.264 7.359 -1.089 1.00 0.00 C ATOM 39 CG ARG A 3 -9.293 8.486 -1.194 1.00 0.00 C ATOM 40 CD ARG A 3 -10.443 8.096 -2.125 1.00 0.00 C ATOM 41 NE ARG A 3 -11.532 7.463 -1.346 1.00 0.00 N ATOM 42 CZ ARG A 3 -12.775 7.276 -1.810 1.00 0.00 C ATOM 43 NH1 ARG A 3 -13.096 7.672 -3.049 1.00 0.00 N ATOM 44 NH2 ARG A 3 -13.699 6.694 -1.033 1.00 0.00 N ATOM 0 H ARG A 3 -6.622 9.057 -0.283 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.429 7.299 1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.486 7.501 -1.839 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.743 6.404 -1.303 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.685 8.718 -0.204 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.810 9.390 -1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.820 8.979 -2.641 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.085 7.408 -2.891 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.323 7.150 -0.398 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.394 8.116 -3.640 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.043 7.529 -3.401 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.456 6.394 -0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.645 6.551 -1.386 1.00 0.00 H new ATOM 58 N LEU A 4 -5.741 6.001 -0.391 1.00 0.00 N ATOM 59 CA LEU A 4 -4.839 4.862 -0.379 1.00 0.00 C ATOM 60 C LEU A 4 -3.729 5.106 0.645 1.00 0.00 C ATOM 61 O LEU A 4 -2.807 5.879 0.394 1.00 0.00 O ATOM 62 CB LEU A 4 -4.321 4.574 -1.790 1.00 0.00 C ATOM 63 CG LEU A 4 -4.901 3.337 -2.478 1.00 0.00 C ATOM 64 CD1 LEU A 4 -4.945 2.146 -1.519 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.274 3.638 -3.081 1.00 0.00 C ATOM 0 H LEU A 4 -5.507 6.724 -1.071 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.368 3.961 -0.068 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.526 5.443 -2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.238 4.464 -1.742 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.241 3.063 -3.301 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.361 1.280 -2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.935 1.915 -1.179 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.569 2.393 -0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.664 2.742 -3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.957 3.951 -2.292 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.181 4.436 -3.818 1.00 0.00 H new ATOM 77 N SER A 5 -3.855 4.430 1.778 1.00 0.00 N ATOM 78 CA SER A 5 -2.875 4.563 2.842 1.00 0.00 C ATOM 79 C SER A 5 -2.757 3.247 3.613 1.00 0.00 C ATOM 80 O SER A 5 -1.661 2.707 3.762 1.00 0.00 O ATOM 81 CB SER A 5 -3.245 5.703 3.793 1.00 0.00 C ATOM 82 OG SER A 5 -4.523 5.505 4.391 1.00 0.00 O ATOM 0 H SER A 5 -4.621 3.788 1.982 1.00 0.00 H new ATOM 0 HA SER A 5 -1.912 4.800 2.391 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.488 5.784 4.573 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.242 6.646 3.247 1.00 0.00 H new ATOM 0 HG SER A 5 -4.722 6.253 4.992 1.00 0.00 H new ATOM 88 N LYS A 6 -3.899 2.767 4.082 1.00 0.00 N ATOM 89 CA LYS A 6 -3.937 1.525 4.833 1.00 0.00 C ATOM 90 C LYS A 6 -3.716 0.350 3.878 1.00 0.00 C ATOM 91 O LYS A 6 -2.945 -0.562 4.178 1.00 0.00 O ATOM 92 CB LYS A 6 -5.233 1.426 5.640 1.00 0.00 C ATOM 93 CG LYS A 6 -5.074 0.462 6.818 1.00 0.00 C ATOM 94 CD LYS A 6 -4.612 -0.916 6.340 1.00 0.00 C ATOM 95 CE LYS A 6 -5.083 -2.014 7.296 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.290 -1.989 8.546 1.00 0.00 N ATOM 0 H LYS A 6 -4.806 3.217 3.956 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.130 1.498 5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.512 2.413 6.009 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.043 1.086 4.994 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.352 0.866 7.528 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.023 0.368 7.347 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.002 -1.108 5.340 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.525 -0.934 6.267 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.139 -1.876 7.526 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.986 -2.988 6.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.623 -2.740 9.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.286 -2.143 8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.403 -1.066 9.011 1.00 0.00 H new ATOM 110 N PHE A 7 -4.406 0.408 2.750 1.00 0.00 N ATOM 111 CA PHE A 7 -4.296 -0.639 1.750 1.00 0.00 C ATOM 112 C PHE A 7 -3.025 -0.468 0.914 1.00 0.00 C ATOM 113 O PHE A 7 -2.430 -1.451 0.475 1.00 0.00 O ATOM 114 CB PHE A 7 -5.514 -0.514 0.833 1.00 0.00 C ATOM 115 CG PHE A 7 -5.453 -1.406 -0.409 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.566 -1.128 -1.402 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.286 -2.475 -0.521 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.509 -1.954 -2.555 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.229 -3.301 -1.674 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.343 -3.024 -2.667 1.00 0.00 C ATOM 0 H PHE A 7 -5.045 1.165 2.506 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.252 -1.613 2.237 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.411 -0.761 1.401 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.613 0.525 0.517 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.905 -0.279 -1.313 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.991 -2.695 0.267 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.804 -1.734 -3.343 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.890 -4.150 -1.762 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.301 -3.652 -3.544 1.00 0.00 H new ATOM 130 N PHE A 8 -2.647 0.787 0.721 1.00 0.00 N ATOM 131 CA PHE A 8 -1.459 1.100 -0.055 1.00 0.00 C ATOM 132 C PHE A 8 -0.202 0.545 0.620 1.00 0.00 C ATOM 133 O PHE A 8 0.615 -0.108 -0.025 1.00 0.00 O ATOM 134 CB PHE A 8 -1.356 2.625 -0.120 1.00 0.00 C ATOM 135 CG PHE A 8 -0.316 3.137 -1.119 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.578 3.097 -2.452 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.870 3.632 -0.673 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.387 3.571 -3.380 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.834 4.107 -1.600 1.00 0.00 C ATOM 140 CZ PHE A 8 1.573 4.066 -2.934 1.00 0.00 C ATOM 0 H PHE A 8 -3.142 1.599 1.089 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.534 0.654 -1.047 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.331 3.034 -0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.110 3.005 0.872 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.520 2.705 -2.806 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.078 3.664 0.386 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.179 3.538 -4.439 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.775 4.501 -1.246 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.307 4.426 -3.639 1.00 0.00 H new ATOM 150 N ARG A 9 -0.090 0.826 1.910 1.00 0.00 N ATOM 151 CA ARG A 9 1.053 0.363 2.679 1.00 0.00 C ATOM 152 C ARG A 9 0.902 -1.124 3.010 1.00 0.00 C ATOM 153 O ARG A 9 1.884 -1.796 3.321 1.00 0.00 O ATOM 154 CB ARG A 9 1.198 1.155 3.980 1.00 0.00 C ATOM 155 CG ARG A 9 2.417 2.078 3.925 1.00 0.00 C ATOM 156 CD ARG A 9 1.991 3.544 3.818 1.00 0.00 C ATOM 157 NE ARG A 9 2.705 4.199 2.700 1.00 0.00 N ATOM 158 CZ ARG A 9 3.970 4.637 2.771 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.665 4.495 3.908 1.00 0.00 N ATOM 160 NH2 ARG A 9 4.537 5.220 1.706 1.00 0.00 N ATOM 0 H ARG A 9 -0.771 1.368 2.442 1.00 0.00 H new ATOM 0 HA ARG A 9 1.945 0.516 2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.298 1.745 4.153 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.295 0.467 4.820 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.025 1.937 4.818 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.040 1.813 3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.914 3.608 3.660 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.207 4.063 4.752 1.00 0.00 H new ATOM 0 HE ARG A 9 2.204 4.325 1.821 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.231 4.054 4.719 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.628 4.828 3.962 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.006 5.330 0.842 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.499 5.554 1.759 1.00 0.00 H new ATOM 174 N ASP A 10 -0.334 -1.593 2.932 1.00 0.00 N ATOM 175 CA ASP A 10 -0.625 -2.987 3.219 1.00 0.00 C ATOM 176 C ASP A 10 0.045 -3.871 2.165 1.00 0.00 C ATOM 177 O ASP A 10 0.185 -5.077 2.359 1.00 0.00 O ATOM 178 CB ASP A 10 -2.131 -3.256 3.173 1.00 0.00 C ATOM 179 CG ASP A 10 -2.527 -4.732 3.246 1.00 0.00 C ATOM 180 OD1 ASP A 10 -1.873 -5.457 4.027 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.473 -5.102 2.518 1.00 0.00 O ATOM 0 H ASP A 10 -1.146 -1.032 2.674 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.248 -3.211 4.217 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.605 -2.727 4.000 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.532 -2.833 2.252 1.00 0.00 H new ATOM 186 N PHE A 11 0.442 -3.236 1.072 1.00 0.00 N ATOM 187 CA PHE A 11 1.093 -3.950 -0.014 1.00 0.00 C ATOM 188 C PHE A 11 2.413 -3.277 -0.397 1.00 0.00 C ATOM 189 O PHE A 11 3.420 -3.952 -0.607 1.00 0.00 O ATOM 190 CB PHE A 11 0.145 -3.904 -1.212 1.00 0.00 C ATOM 191 CG PHE A 11 0.828 -4.161 -2.557 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.021 -5.435 -2.990 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.243 -3.114 -3.319 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.656 -5.673 -4.238 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.877 -3.352 -4.568 1.00 0.00 C ATOM 196 CZ PHE A 11 2.070 -4.627 -5.001 1.00 0.00 C ATOM 0 H PHE A 11 0.326 -2.235 0.915 1.00 0.00 H new ATOM 0 HA PHE A 11 1.312 -4.973 0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.642 -4.645 -1.068 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.338 -2.928 -1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.691 -6.267 -2.385 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.091 -2.102 -2.975 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.810 -6.685 -4.581 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.206 -2.520 -5.174 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.552 -4.808 -5.950 1.00 0.00 H new ATOM 206 N ILE A 12 2.366 -1.955 -0.476 1.00 0.00 N ATOM 207 CA ILE A 12 3.545 -1.185 -0.830 1.00 0.00 C ATOM 208 C ILE A 12 4.727 -1.645 0.026 1.00 0.00 C ATOM 209 O ILE A 12 5.851 -1.748 -0.464 1.00 0.00 O ATOM 210 CB ILE A 12 3.257 0.314 -0.725 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.354 0.780 -1.869 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.557 1.119 -0.656 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.152 0.953 -3.162 1.00 0.00 C ATOM 0 H ILE A 12 1.530 -1.398 -0.301 1.00 0.00 H new ATOM 0 HA ILE A 12 3.817 -1.363 -1.871 1.00 0.00 H new ATOM 0 HB ILE A 12 2.718 0.494 0.205 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.555 0.055 -2.025 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.880 1.724 -1.601 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.324 2.181 -0.582 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.129 0.811 0.219 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.145 0.939 -1.556 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.486 1.285 -3.959 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.935 1.696 -3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.605 0.001 -3.440 1.00 0.00 H new ATOM 225 N LEU A 13 4.432 -1.910 1.291 1.00 0.00 N ATOM 226 CA LEU A 13 5.456 -2.357 2.220 1.00 0.00 C ATOM 227 C LEU A 13 6.249 -3.501 1.587 1.00 0.00 C ATOM 228 O LEU A 13 7.424 -3.693 1.895 1.00 0.00 O ATOM 229 CB LEU A 13 4.834 -2.714 3.572 1.00 0.00 C ATOM 230 CG LEU A 13 4.282 -4.135 3.702 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.938 -4.458 5.157 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.089 -4.347 2.769 1.00 0.00 C ATOM 0 H LEU A 13 3.499 -1.824 1.694 1.00 0.00 H new ATOM 0 HA LEU A 13 6.163 -1.553 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.587 -2.566 4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.026 -2.011 3.774 1.00 0.00 H new ATOM 0 HG LEU A 13 5.059 -4.834 3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.548 -5.474 5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.835 -4.374 5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.186 -3.757 5.517 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.716 -5.365 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.299 -3.641 3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.401 -4.187 1.737 1.00 0.00 H new ATOM 244 N GLN A 14 5.574 -4.234 0.713 1.00 0.00 N ATOM 245 CA GLN A 14 6.201 -5.354 0.033 1.00 0.00 C ATOM 246 C GLN A 14 6.622 -4.950 -1.381 1.00 0.00 C ATOM 247 O GLN A 14 5.811 -4.442 -2.153 1.00 0.00 O ATOM 248 CB GLN A 14 5.269 -6.567 0.001 1.00 0.00 C ATOM 249 CG GLN A 14 5.854 -7.686 -0.862 1.00 0.00 C ATOM 250 CD GLN A 14 6.191 -8.915 -0.013 1.00 0.00 C ATOM 251 OE1 GLN A 14 7.127 -8.923 0.769 1.00 0.00 O ATOM 252 NE2 GLN A 14 5.376 -9.948 -0.211 1.00 0.00 N ATOM 0 H GLN A 14 4.599 -4.074 0.460 1.00 0.00 H new ATOM 0 HA GLN A 14 7.094 -5.637 0.590 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.107 -6.932 1.015 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.296 -6.272 -0.391 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.141 -7.961 -1.639 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.753 -7.330 -1.365 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.611 -9.873 -0.882 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.516 -10.815 0.308 1.00 0.00 H new ATOM 261 N ARG A 15 7.892 -5.189 -1.676 1.00 0.00 N ATOM 262 CA ARG A 15 8.431 -4.856 -2.984 1.00 0.00 C ATOM 263 C ARG A 15 7.930 -5.849 -4.034 1.00 0.00 C ATOM 264 O ARG A 15 7.392 -5.449 -5.066 1.00 0.00 O ATOM 265 CB ARG A 15 9.961 -4.869 -2.968 1.00 0.00 C ATOM 266 CG ARG A 15 10.515 -3.552 -2.420 1.00 0.00 C ATOM 267 CD ARG A 15 11.417 -2.867 -3.448 1.00 0.00 C ATOM 268 NE ARG A 15 10.708 -1.720 -4.059 1.00 0.00 N ATOM 269 CZ ARG A 15 11.302 -0.786 -4.815 1.00 0.00 C ATOM 270 NH1 ARG A 15 12.617 -0.857 -5.056 1.00 0.00 N ATOM 271 NH2 ARG A 15 10.579 0.219 -5.327 1.00 0.00 N ATOM 0 H ARG A 15 8.563 -5.609 -1.032 1.00 0.00 H new ATOM 0 HA ARG A 15 8.090 -3.852 -3.237 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.315 -5.699 -2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.337 -5.034 -3.978 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.691 -2.889 -2.155 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.078 -3.742 -1.506 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.334 -2.525 -2.969 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.708 -3.579 -4.221 1.00 0.00 H new ATOM 0 HE ARG A 15 9.705 -1.635 -3.894 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.167 -1.622 -4.664 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.069 -0.146 -5.631 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.577 0.273 -5.141 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.030 0.930 -5.902 1.00 0.00 H new ATOM 285 N LYS A 16 8.124 -7.125 -3.735 1.00 0.00 N ATOM 286 CA LYS A 16 7.699 -8.179 -4.640 1.00 0.00 C ATOM 287 C LYS A 16 6.336 -7.817 -5.232 1.00 0.00 C ATOM 288 O LYS A 16 5.577 -7.056 -4.634 1.00 0.00 O ATOM 289 CB LYS A 16 7.721 -9.535 -3.933 1.00 0.00 C ATOM 290 CG LYS A 16 9.030 -10.277 -4.212 1.00 0.00 C ATOM 291 CD LYS A 16 10.201 -9.618 -3.481 1.00 0.00 C ATOM 292 CE LYS A 16 10.145 -9.908 -1.980 1.00 0.00 C ATOM 293 NZ LYS A 16 11.511 -10.015 -1.421 1.00 0.00 N ATOM 0 H LYS A 16 8.570 -7.453 -2.878 1.00 0.00 H new ATOM 0 HA LYS A 16 8.396 -8.269 -5.473 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.602 -9.391 -2.859 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.878 -10.138 -4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.938 -11.316 -3.896 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.225 -10.287 -5.284 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.142 -9.984 -3.891 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.178 -8.541 -3.648 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.598 -9.114 -1.471 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.600 -10.835 -1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.454 -10.212 -0.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.021 -10.788 -1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.019 -9.121 -1.573 1.00 0.00 H new ATOM 307 N LYS A 17 6.065 -8.379 -6.401 1.00 0.00 N ATOM 308 CA LYS A 17 4.806 -8.125 -7.082 1.00 0.00 C ATOM 309 C LYS A 17 4.587 -6.615 -7.191 1.00 0.00 C ATOM 310 O LYS A 17 5.543 -5.853 -7.326 1.00 0.00 O ATOM 311 CB LYS A 17 3.662 -8.864 -6.384 1.00 0.00 C ATOM 312 CG LYS A 17 3.588 -10.320 -6.845 1.00 0.00 C ATOM 313 CD LYS A 17 2.853 -10.435 -8.183 1.00 0.00 C ATOM 314 CE LYS A 17 1.836 -11.577 -8.153 1.00 0.00 C ATOM 315 NZ LYS A 17 1.844 -12.312 -9.438 1.00 0.00 N ATOM 0 H LYS A 17 6.696 -9.010 -6.895 1.00 0.00 H new ATOM 0 HA LYS A 17 4.835 -8.518 -8.098 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.806 -8.828 -5.304 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.718 -8.363 -6.597 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.595 -10.726 -6.943 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.075 -10.918 -6.092 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.345 -9.496 -8.405 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.573 -10.605 -8.984 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.070 -12.259 -7.336 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.839 -11.179 -7.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.148 -13.084 -9.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.599 -11.662 -10.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.791 -12.708 -9.606 1.00 0.00 H new TER 329 LYS A 17