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+ 180:sc= 0 (180deg=-1.6e-06) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0861 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0218 X(o=-0.022,f=-0.062) 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 -5.434 10.780 6.910 1.00 0.00 N ATOM 2 CA GLU A 1 -6.765 10.701 6.334 1.00 0.00 C ATOM 3 C GLU A 1 -6.685 10.742 4.806 1.00 0.00 C ATOM 4 O GLU A 1 -6.933 11.781 4.196 1.00 0.00 O ATOM 5 CB GLU A 1 -7.662 11.820 6.866 1.00 0.00 C ATOM 6 CG GLU A 1 -8.025 11.581 8.333 1.00 0.00 C ATOM 7 CD GLU A 1 -9.543 11.546 8.523 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.124 10.461 8.673 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.120 12.700 8.513 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.502 10.751 7.947 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.864 9.976 6.578 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.981 11.669 6.618 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.211 9.752 6.631 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.153 12.778 6.765 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.571 11.878 6.267 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.591 10.640 8.670 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.596 12.370 8.951 1.00 0.00 H new ATOM 17 N MET A 2 -6.339 9.599 4.232 1.00 0.00 N ATOM 18 CA MET A 2 -6.223 9.492 2.788 1.00 0.00 C ATOM 19 C MET A 2 -6.937 8.240 2.272 1.00 0.00 C ATOM 20 O MET A 2 -7.293 7.358 3.052 1.00 0.00 O ATOM 21 CB MET A 2 -4.745 9.434 2.397 1.00 0.00 C ATOM 22 CG MET A 2 -4.463 10.326 1.186 1.00 0.00 C ATOM 23 SD MET A 2 -2.707 10.610 1.033 1.00 0.00 S ATOM 24 CE MET A 2 -2.512 10.396 -0.728 1.00 0.00 C ATOM 0 H MET A 2 -6.135 8.739 4.741 1.00 0.00 H new ATOM 0 HA MET A 2 -6.693 10.367 2.339 1.00 0.00 H new ATOM 0 HB2 MET A 2 -4.130 9.752 3.239 1.00 0.00 H new ATOM 0 HB3 MET A 2 -4.466 8.405 2.169 1.00 0.00 H new ATOM 0 HG2 MET A 2 -4.844 9.854 0.280 1.00 0.00 H new ATOM 0 HG3 MET A 2 -4.985 11.276 1.294 1.00 0.00 H new ATOM 0 HE1 MET A 2 -1.466 10.540 -0.998 1.00 0.00 H new ATOM 0 HE2 MET A 2 -2.824 9.390 -1.009 1.00 0.00 H new ATOM 0 HE3 MET A 2 -3.126 11.127 -1.254 1.00 0.00 H new ATOM 34 N ARG A 3 -7.126 8.204 0.961 1.00 0.00 N ATOM 35 CA ARG A 3 -7.791 7.076 0.332 1.00 0.00 C ATOM 36 C ARG A 3 -6.873 5.851 0.332 1.00 0.00 C ATOM 37 O ARG A 3 -7.242 4.794 0.841 1.00 0.00 O ATOM 38 CB ARG A 3 -8.192 7.405 -1.108 1.00 0.00 C ATOM 39 CG ARG A 3 -9.177 8.575 -1.149 1.00 0.00 C ATOM 40 CD ARG A 3 -9.869 8.661 -2.510 1.00 0.00 C ATOM 41 NE ARG A 3 -11.204 8.027 -2.441 1.00 0.00 N ATOM 42 CZ ARG A 3 -12.176 8.221 -3.342 1.00 0.00 C ATOM 43 NH1 ARG A 3 -11.969 9.035 -4.386 1.00 0.00 N ATOM 44 NH2 ARG A 3 -13.357 7.604 -3.198 1.00 0.00 N ATOM 0 H ARG A 3 -6.830 8.938 0.317 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.691 6.860 0.907 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.304 7.652 -1.689 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.643 6.529 -1.573 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.924 8.454 -0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.649 9.507 -0.946 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.968 9.704 -2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.261 8.166 -3.268 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.396 7.403 -1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.071 9.507 -4.495 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.709 9.183 -5.072 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.516 6.986 -2.402 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.097 7.752 -3.884 1.00 0.00 H new ATOM 58 N LEU A 4 -5.695 6.035 -0.246 1.00 0.00 N ATOM 59 CA LEU A 4 -4.722 4.959 -0.319 1.00 0.00 C ATOM 60 C LEU A 4 -3.631 5.191 0.727 1.00 0.00 C ATOM 61 O LEU A 4 -2.734 6.008 0.523 1.00 0.00 O ATOM 62 CB LEU A 4 -4.186 4.817 -1.745 1.00 0.00 C ATOM 63 CG LEU A 4 -4.789 3.686 -2.580 1.00 0.00 C ATOM 64 CD1 LEU A 4 -4.856 2.387 -1.776 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.157 4.085 -3.138 1.00 0.00 C ATOM 0 H LEU A 4 -5.393 6.913 -0.668 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.192 4.004 -0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.353 5.758 -2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.107 4.668 -1.693 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.134 3.505 -3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.289 1.599 -2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.851 2.097 -1.469 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.476 2.538 -0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.563 3.263 -3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.834 4.310 -2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.049 4.966 -3.770 1.00 0.00 H new ATOM 77 N SER A 5 -3.742 4.458 1.826 1.00 0.00 N ATOM 78 CA SER A 5 -2.777 4.574 2.904 1.00 0.00 C ATOM 79 C SER A 5 -2.688 3.253 3.672 1.00 0.00 C ATOM 80 O SER A 5 -1.597 2.726 3.882 1.00 0.00 O ATOM 81 CB SER A 5 -3.146 5.717 3.854 1.00 0.00 C ATOM 82 OG SER A 5 -4.437 5.534 4.432 1.00 0.00 O ATOM 0 H SER A 5 -4.487 3.781 1.992 1.00 0.00 H new ATOM 0 HA SER A 5 -1.804 4.800 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.400 5.785 4.646 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.122 6.662 3.311 1.00 0.00 H new ATOM 0 HG SER A 5 -4.635 6.282 5.033 1.00 0.00 H new ATOM 88 N LYS A 6 -3.851 2.758 4.070 1.00 0.00 N ATOM 89 CA LYS A 6 -3.918 1.509 4.809 1.00 0.00 C ATOM 90 C LYS A 6 -3.744 0.338 3.841 1.00 0.00 C ATOM 91 O LYS A 6 -2.997 -0.599 4.121 1.00 0.00 O ATOM 92 CB LYS A 6 -5.207 1.441 5.630 1.00 0.00 C ATOM 93 CG LYS A 6 -5.055 0.484 6.813 1.00 0.00 C ATOM 94 CD LYS A 6 -4.516 -0.873 6.355 1.00 0.00 C ATOM 95 CE LYS A 6 -4.908 -1.979 7.337 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.995 -1.984 8.502 1.00 0.00 N ATOM 0 H LYS A 6 -4.754 3.199 3.895 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.103 1.450 5.531 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.463 2.436 5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.030 1.112 4.995 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.380 0.917 7.551 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.019 0.350 7.303 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.905 -1.107 5.364 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.430 -0.827 6.268 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.934 -1.829 7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.874 -2.947 6.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.275 -2.740 9.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.020 -2.149 8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.048 -1.066 8.988 1.00 0.00 H new ATOM 110 N PHE A 7 -4.445 0.429 2.720 1.00 0.00 N ATOM 111 CA PHE A 7 -4.376 -0.612 1.708 1.00 0.00 C ATOM 112 C PHE A 7 -3.133 -0.445 0.832 1.00 0.00 C ATOM 113 O PHE A 7 -2.655 -1.408 0.234 1.00 0.00 O ATOM 114 CB PHE A 7 -5.624 -0.469 0.834 1.00 0.00 C ATOM 115 CG PHE A 7 -5.574 -1.283 -0.460 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.726 -0.921 -1.459 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.379 -2.369 -0.612 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.679 -1.678 -2.660 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.332 -3.125 -1.813 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.484 -2.763 -2.812 1.00 0.00 C ATOM 0 H PHE A 7 -5.063 1.207 2.490 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.322 -1.591 2.185 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.496 -0.776 1.411 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.762 0.583 0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.088 -0.058 -1.339 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.054 -2.656 0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.004 -1.392 -3.453 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.970 -3.988 -1.933 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.450 -3.337 -3.726 1.00 0.00 H new ATOM 130 N PHE A 8 -2.644 0.787 0.783 1.00 0.00 N ATOM 131 CA PHE A 8 -1.466 1.093 -0.010 1.00 0.00 C ATOM 132 C PHE A 8 -0.202 0.537 0.648 1.00 0.00 C ATOM 133 O PHE A 8 0.605 -0.123 -0.005 1.00 0.00 O ATOM 134 CB PHE A 8 -1.360 2.618 -0.084 1.00 0.00 C ATOM 135 CG PHE A 8 -0.326 3.122 -1.093 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.597 3.074 -2.424 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.862 3.618 -0.658 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.362 3.541 -3.361 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.822 4.086 -1.594 1.00 0.00 C ATOM 140 CZ PHE A 8 1.552 4.038 -2.926 1.00 0.00 C ATOM 0 H PHE A 8 -3.043 1.584 1.280 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.556 0.643 -0.999 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.336 3.028 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.106 3.003 0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.542 2.681 -2.769 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.076 3.656 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.147 3.502 -4.419 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.766 4.480 -1.248 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.282 4.394 -3.638 1.00 0.00 H new ATOM 150 N ARG A 9 -0.069 0.823 1.935 1.00 0.00 N ATOM 151 CA ARG A 9 1.083 0.360 2.690 1.00 0.00 C ATOM 152 C ARG A 9 0.938 -1.128 3.021 1.00 0.00 C ATOM 153 O ARG A 9 1.923 -1.800 3.320 1.00 0.00 O ATOM 154 CB ARG A 9 1.245 1.151 3.989 1.00 0.00 C ATOM 155 CG ARG A 9 2.460 2.078 3.918 1.00 0.00 C ATOM 156 CD ARG A 9 2.092 3.498 4.356 1.00 0.00 C ATOM 157 NE ARG A 9 1.815 4.336 3.169 1.00 0.00 N ATOM 158 CZ ARG A 9 1.874 5.675 3.165 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.201 6.335 4.285 1.00 0.00 N ATOM 160 NH2 ARG A 9 1.606 6.355 2.041 1.00 0.00 N ATOM 0 H ARG A 9 -0.740 1.370 2.474 1.00 0.00 H new ATOM 0 HA ARG A 9 1.968 0.514 2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.346 1.738 4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.357 0.463 4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.255 1.691 4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.849 2.097 2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.217 3.472 5.006 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.907 3.932 4.936 1.00 0.00 H new ATOM 0 HE ARG A 9 1.563 3.866 2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.405 5.818 5.140 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.246 7.354 4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.357 5.853 1.189 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.651 7.374 2.038 1.00 0.00 H new ATOM 174 N ASP A 10 -0.300 -1.597 2.957 1.00 0.00 N ATOM 175 CA ASP A 10 -0.587 -2.991 3.248 1.00 0.00 C ATOM 176 C ASP A 10 0.072 -3.875 2.186 1.00 0.00 C ATOM 177 O ASP A 10 0.214 -5.081 2.378 1.00 0.00 O ATOM 178 CB ASP A 10 -2.092 -3.261 3.218 1.00 0.00 C ATOM 179 CG ASP A 10 -2.731 -3.512 4.586 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.513 -2.664 5.478 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.422 -4.546 4.709 1.00 0.00 O ATOM 0 H ASP A 10 -1.115 -1.036 2.708 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.200 -3.215 4.242 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.589 -2.410 2.752 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.278 -4.127 2.582 1.00 0.00 H new ATOM 186 N PHE A 11 0.457 -3.239 1.089 1.00 0.00 N ATOM 187 CA PHE A 11 1.097 -3.951 -0.003 1.00 0.00 C ATOM 188 C PHE A 11 2.412 -3.277 -0.402 1.00 0.00 C ATOM 189 O PHE A 11 3.417 -3.950 -0.624 1.00 0.00 O ATOM 190 CB PHE A 11 0.135 -3.907 -1.192 1.00 0.00 C ATOM 191 CG PHE A 11 0.812 -4.103 -2.550 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.427 -3.054 -3.160 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.800 -5.325 -3.146 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.057 -3.235 -4.420 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.430 -5.506 -4.405 1.00 0.00 C ATOM 196 CZ PHE A 11 2.044 -4.458 -5.016 1.00 0.00 C ATOM 0 H PHE A 11 0.338 -2.238 0.934 1.00 0.00 H new ATOM 0 HA PHE A 11 1.321 -4.973 0.302 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.623 -4.679 -1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.383 -2.948 -1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.436 -2.084 -2.686 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.311 -6.158 -2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.546 -2.403 -4.904 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.422 -6.477 -4.878 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.522 -4.596 -5.975 1.00 0.00 H new ATOM 206 N ILE A 12 2.362 -1.955 -0.480 1.00 0.00 N ATOM 207 CA ILE A 12 3.536 -1.182 -0.848 1.00 0.00 C ATOM 208 C ILE A 12 4.728 -1.641 -0.005 1.00 0.00 C ATOM 209 O ILE A 12 5.846 -1.741 -0.508 1.00 0.00 O ATOM 210 CB ILE A 12 3.247 0.316 -0.740 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.343 0.784 -1.882 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.546 1.121 -0.669 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.169 1.183 -3.106 1.00 0.00 C ATOM 0 H ILE A 12 1.527 -1.400 -0.295 1.00 0.00 H new ATOM 0 HA ILE A 12 3.796 -1.358 -1.892 1.00 0.00 H new ATOM 0 HB ILE A 12 2.707 0.494 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.649 -0.012 -2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.743 1.632 -1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.312 2.183 -0.593 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.118 0.812 0.206 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.134 0.943 -1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.502 1.512 -3.903 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.845 1.996 -2.840 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.749 0.326 -3.448 1.00 0.00 H new ATOM 225 N LEU A 13 4.447 -1.908 1.262 1.00 0.00 N ATOM 226 CA LEU A 13 5.482 -2.354 2.180 1.00 0.00 C ATOM 227 C LEU A 13 6.270 -3.497 1.536 1.00 0.00 C ATOM 228 O LEU A 13 7.450 -3.684 1.830 1.00 0.00 O ATOM 229 CB LEU A 13 4.876 -2.713 3.537 1.00 0.00 C ATOM 230 CG LEU A 13 4.329 -4.136 3.672 1.00 0.00 C ATOM 231 CD1 LEU A 13 4.001 -4.462 5.130 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.124 -4.349 2.753 1.00 0.00 C ATOM 0 H LEU A 13 3.518 -1.824 1.675 1.00 0.00 H new ATOM 0 HA LEU A 13 6.190 -1.549 2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.636 -2.563 4.303 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.068 -2.013 3.749 1.00 0.00 H new ATOM 0 HG LEU A 13 5.105 -4.832 3.353 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.614 -5.479 5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.904 -4.377 5.734 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.250 -3.763 5.499 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.754 -5.368 2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.335 -3.645 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.423 -4.186 1.717 1.00 0.00 H new ATOM 244 N GLN A 14 5.588 -4.230 0.670 1.00 0.00 N ATOM 245 CA GLN A 14 6.209 -5.349 -0.018 1.00 0.00 C ATOM 246 C GLN A 14 6.871 -4.874 -1.314 1.00 0.00 C ATOM 247 O GLN A 14 6.198 -4.694 -2.328 1.00 0.00 O ATOM 248 CB GLN A 14 5.190 -6.456 -0.296 1.00 0.00 C ATOM 249 CG GLN A 14 5.538 -7.729 0.479 1.00 0.00 C ATOM 250 CD GLN A 14 4.522 -8.837 0.196 1.00 0.00 C ATOM 251 OE1 GLN A 14 4.184 -9.132 -0.938 1.00 0.00 O ATOM 252 NE2 GLN A 14 4.054 -9.432 1.291 1.00 0.00 N ATOM 0 H GLN A 14 4.610 -4.071 0.428 1.00 0.00 H new ATOM 0 HA GLN A 14 6.980 -5.766 0.630 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.193 -6.116 -0.015 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.164 -6.672 -1.364 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.537 -8.067 0.202 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.559 -7.514 1.547 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.380 -9.136 2.211 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.370 -10.184 1.210 1.00 0.00 H new ATOM 261 N ARG A 15 8.180 -4.686 -1.238 1.00 0.00 N ATOM 262 CA ARG A 15 8.940 -4.236 -2.391 1.00 0.00 C ATOM 263 C ARG A 15 8.789 -5.229 -3.546 1.00 0.00 C ATOM 264 O ARG A 15 8.490 -4.836 -4.672 1.00 0.00 O ATOM 265 CB ARG A 15 10.422 -4.083 -2.048 1.00 0.00 C ATOM 266 CG ARG A 15 10.631 -3.004 -0.984 1.00 0.00 C ATOM 267 CD ARG A 15 11.358 -1.791 -1.567 1.00 0.00 C ATOM 268 NE ARG A 15 10.410 -0.670 -1.745 1.00 0.00 N ATOM 269 CZ ARG A 15 10.047 0.170 -0.766 1.00 0.00 C ATOM 270 NH1 ARG A 15 10.551 0.020 0.467 1.00 0.00 N ATOM 271 NH2 ARG A 15 9.180 1.159 -1.019 1.00 0.00 N ATOM 0 H ARG A 15 8.734 -4.837 -0.395 1.00 0.00 H new ATOM 0 HA ARG A 15 8.547 -3.264 -2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.816 -5.034 -1.689 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.982 -3.825 -2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.667 -2.695 -0.580 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.207 -3.413 -0.154 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.169 -1.490 -0.904 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.809 -2.052 -2.524 1.00 0.00 H new ATOM 0 HE ARG A 15 10.007 -0.527 -2.671 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.211 -0.733 0.660 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.275 0.659 1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.796 1.273 -1.957 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.904 1.798 -0.274 1.00 0.00 H new ATOM 285 N LYS A 16 9.005 -6.496 -3.226 1.00 0.00 N ATOM 286 CA LYS A 16 8.897 -7.549 -4.222 1.00 0.00 C ATOM 287 C LYS A 16 7.695 -7.267 -5.126 1.00 0.00 C ATOM 288 O LYS A 16 6.614 -6.935 -4.643 1.00 0.00 O ATOM 289 CB LYS A 16 8.852 -8.922 -3.548 1.00 0.00 C ATOM 290 CG LYS A 16 10.259 -9.507 -3.402 1.00 0.00 C ATOM 291 CD LYS A 16 11.017 -8.832 -2.257 1.00 0.00 C ATOM 292 CE LYS A 16 10.430 -9.228 -0.902 1.00 0.00 C ATOM 293 NZ LYS A 16 11.359 -10.123 -0.176 1.00 0.00 N ATOM 0 H LYS A 16 9.254 -6.818 -2.291 1.00 0.00 H new ATOM 0 HA LYS A 16 9.781 -7.563 -4.860 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.387 -8.834 -2.566 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.232 -9.599 -4.135 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.194 -10.579 -3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.809 -9.377 -4.334 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.069 -9.113 -2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.971 -7.749 -2.375 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.237 -8.335 -0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.472 -9.728 -1.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.945 -10.382 0.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.522 -10.983 -0.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.263 -9.633 -0.022 1.00 0.00 H new ATOM 307 N LYS A 17 7.924 -7.413 -6.422 1.00 0.00 N ATOM 308 CA LYS A 17 6.874 -7.178 -7.399 1.00 0.00 C ATOM 309 C LYS A 17 6.629 -8.462 -8.196 1.00 0.00 C ATOM 310 O LYS A 17 7.567 -9.056 -8.725 1.00 0.00 O ATOM 311 CB LYS A 17 7.212 -5.968 -8.271 1.00 0.00 C ATOM 312 CG LYS A 17 5.975 -5.467 -9.019 1.00 0.00 C ATOM 313 CD LYS A 17 5.605 -6.415 -10.162 1.00 0.00 C ATOM 314 CE LYS A 17 5.538 -5.665 -11.495 1.00 0.00 C ATOM 315 NZ LYS A 17 5.389 -6.618 -12.618 1.00 0.00 N ATOM 0 H LYS A 17 8.821 -7.691 -6.819 1.00 0.00 H new ATOM 0 HA LYS A 17 5.938 -6.928 -6.899 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.614 -5.168 -7.649 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.989 -6.237 -8.986 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.137 -5.381 -8.327 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.164 -4.470 -9.416 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.341 -7.216 -10.228 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.642 -6.883 -9.955 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.699 -4.970 -11.486 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.442 -5.072 -11.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.345 -6.093 -13.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.203 -7.265 -12.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.514 -7.166 -12.494 1.00 0.00 H new TER 329 LYS A 17