USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 153 hydrogens (2 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 ILE N :NH3+ -160:sc= -0.936 (180deg=-1.82!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -139:sc= -1.62! (180deg=-4.38!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -4.822 8.593 -3.659 1.00 0.00 N ATOM 2 CA ILE A 1 -3.969 8.746 -2.444 1.00 0.00 C ATOM 3 C ILE A 1 -2.891 7.669 -2.407 1.00 0.00 C ATOM 4 O ILE A 1 -2.867 6.757 -3.209 1.00 0.00 O ATOM 5 CB ILE A 1 -4.918 8.584 -1.262 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.389 7.114 -1.194 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.098 9.548 -1.429 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.902 6.996 -1.421 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.312 9.489 -3.855 1.00 0.00 H new ATOM 0 H2 ILE A 1 -4.225 8.340 -4.472 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.524 7.843 -3.498 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.457 9.708 -2.429 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.414 8.825 -0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.861 6.527 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.132 6.693 -0.222 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.781 9.437 -0.587 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -5.728 10.573 -1.464 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.625 9.321 -2.356 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.198 5.948 -1.366 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -7.430 7.563 -0.654 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.154 7.393 -2.404 1.00 0.00 H new ATOM 22 N CYS A 2 -2.002 7.781 -1.470 1.00 0.00 N ATOM 23 CA CYS A 2 -0.905 6.777 -1.346 1.00 0.00 C ATOM 24 C CYS A 2 -1.480 5.383 -1.127 1.00 0.00 C ATOM 25 O CYS A 2 -2.620 5.213 -0.740 1.00 0.00 O ATOM 26 CB CYS A 2 -0.098 7.217 -0.126 1.00 0.00 C ATOM 27 SG CYS A 2 1.054 5.902 0.342 1.00 0.00 S ATOM 0 H CYS A 2 -1.983 8.529 -0.776 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.293 6.729 -2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.450 8.132 -0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.767 7.441 0.705 1.00 0.00 H new ATOM 32 N LEU A 3 -0.687 4.386 -1.376 1.00 0.00 N ATOM 33 CA LEU A 3 -1.150 2.987 -1.193 1.00 0.00 C ATOM 34 C LEU A 3 -1.958 2.857 0.098 1.00 0.00 C ATOM 35 O LEU A 3 -1.418 2.843 1.186 1.00 0.00 O ATOM 36 CB LEU A 3 0.135 2.161 -1.111 1.00 0.00 C ATOM 37 CG LEU A 3 -0.165 0.710 -1.485 1.00 0.00 C ATOM 38 CD1 LEU A 3 -1.421 0.252 -0.750 1.00 0.00 C ATOM 39 CD2 LEU A 3 -0.395 0.608 -2.994 1.00 0.00 C ATOM 0 H LEU A 3 0.275 4.481 -1.703 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.801 2.656 -2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.888 2.573 -1.784 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.547 2.210 -0.103 1.00 0.00 H new ATOM 0 HG LEU A 3 0.678 0.078 -1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.640 -0.783 -1.013 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.261 0.327 0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.261 0.885 -1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.609 -0.427 -3.260 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.239 1.237 -3.277 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.499 0.941 -3.522 1.00 0.00 H new ATOM 51 N LYS A 4 -3.250 2.746 -0.023 1.00 0.00 N ATOM 52 CA LYS A 4 -4.103 2.597 1.178 1.00 0.00 C ATOM 53 C LYS A 4 -5.208 1.592 0.885 1.00 0.00 C ATOM 54 O LYS A 4 -6.294 1.651 1.428 1.00 0.00 O ATOM 55 CB LYS A 4 -4.679 3.986 1.443 1.00 0.00 C ATOM 56 CG LYS A 4 -4.324 4.425 2.865 1.00 0.00 C ATOM 57 CD LYS A 4 -4.236 5.951 2.922 1.00 0.00 C ATOM 58 CE LYS A 4 -5.640 6.539 3.083 1.00 0.00 C ATOM 59 NZ LYS A 4 -5.509 7.964 2.672 1.00 0.00 N ATOM 0 H LYS A 4 -3.752 2.753 -0.911 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.553 2.231 2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.282 4.700 0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.761 3.973 1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.078 4.067 3.566 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.374 3.984 3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.604 6.258 3.755 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.772 6.333 2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.362 6.013 2.459 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.988 6.455 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.432 8.436 2.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.820 8.441 3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.183 8.012 1.686 1.00 0.00 H new ATOM 73 N LYS A 5 -4.922 0.665 0.023 1.00 0.00 N ATOM 74 CA LYS A 5 -5.927 -0.370 -0.334 1.00 0.00 C ATOM 75 C LYS A 5 -5.242 -1.723 -0.548 1.00 0.00 C ATOM 76 O LYS A 5 -4.032 -1.818 -0.587 1.00 0.00 O ATOM 77 CB LYS A 5 -6.571 0.123 -1.633 1.00 0.00 C ATOM 78 CG LYS A 5 -5.489 0.645 -2.582 1.00 0.00 C ATOM 79 CD LYS A 5 -6.147 1.195 -3.851 1.00 0.00 C ATOM 80 CE LYS A 5 -6.566 2.650 -3.621 1.00 0.00 C ATOM 81 NZ LYS A 5 -7.879 2.566 -2.921 1.00 0.00 N ATOM 0 H LYS A 5 -4.026 0.577 -0.456 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.667 -0.512 0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.123 -0.689 -2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.290 0.913 -1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.907 1.426 -2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.796 -0.157 -2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.453 1.134 -4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.017 0.592 -4.113 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.830 3.182 -3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.655 3.189 -4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.523 3.288 -3.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.291 1.622 -3.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.741 2.730 -1.903 1.00 0.00 H new ATOM 95 N TRP A 6 -6.010 -2.771 -0.684 1.00 0.00 N ATOM 96 CA TRP A 6 -5.409 -4.120 -0.895 1.00 0.00 C ATOM 97 C TRP A 6 -4.633 -4.553 0.351 1.00 0.00 C ATOM 98 O TRP A 6 -3.498 -4.162 0.546 1.00 0.00 O ATOM 99 CB TRP A 6 -4.465 -3.967 -2.090 1.00 0.00 C ATOM 100 CG TRP A 6 -5.125 -3.150 -3.156 1.00 0.00 C ATOM 101 CD1 TRP A 6 -6.456 -3.120 -3.399 1.00 0.00 C ATOM 102 CD2 TRP A 6 -4.512 -2.250 -4.123 1.00 0.00 C ATOM 103 NE1 TRP A 6 -6.697 -2.258 -4.454 1.00 0.00 N ATOM 104 CE2 TRP A 6 -5.531 -1.698 -4.935 1.00 0.00 C ATOM 105 CE3 TRP A 6 -3.183 -1.862 -4.375 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -5.243 -0.795 -5.958 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -2.889 -0.953 -5.403 1.00 0.00 C ATOM 108 CH2 TRP A 6 -3.918 -0.419 -6.193 1.00 0.00 C ATOM 0 H TRP A 6 -7.029 -2.751 -0.658 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.168 -4.880 -1.079 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.538 -3.489 -1.774 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.199 -4.948 -2.483 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.207 -3.677 -2.858 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.624 -2.060 -4.831 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.383 -2.267 -3.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.039 -0.389 -6.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.865 -0.663 -5.587 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.686 0.282 -6.982 1.00 0.00 H new ATOM 119 N PRO A 7 -5.278 -5.355 1.152 1.00 0.00 N ATOM 120 CA PRO A 7 -4.653 -5.861 2.400 1.00 0.00 C ATOM 121 C PRO A 7 -3.550 -6.877 2.082 1.00 0.00 C ATOM 122 O PRO A 7 -2.871 -7.363 2.965 1.00 0.00 O ATOM 123 CB PRO A 7 -5.815 -6.521 3.139 1.00 0.00 C ATOM 124 CG PRO A 7 -6.796 -6.881 2.069 1.00 0.00 C ATOM 125 CD PRO A 7 -6.642 -5.859 0.973 1.00 0.00 C ATOM 0 HA PRO A 7 -4.173 -5.078 2.986 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.485 -7.404 3.686 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.257 -5.841 3.868 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.604 -7.885 1.691 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.813 -6.877 2.460 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.777 -6.306 -0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.378 -5.061 1.065 1.00 0.00 H new ATOM 133 N TRP A 8 -3.357 -7.195 0.829 1.00 0.00 N ATOM 134 CA TRP A 8 -2.290 -8.169 0.465 1.00 0.00 C ATOM 135 C TRP A 8 -1.266 -7.500 -0.452 1.00 0.00 C ATOM 136 O TRP A 8 -0.846 -8.060 -1.445 1.00 0.00 O ATOM 137 CB TRP A 8 -2.996 -9.303 -0.273 1.00 0.00 C ATOM 138 CG TRP A 8 -3.843 -8.727 -1.353 1.00 0.00 C ATOM 139 CD1 TRP A 8 -5.100 -8.281 -1.182 1.00 0.00 C ATOM 140 CD2 TRP A 8 -3.518 -8.521 -2.756 1.00 0.00 C ATOM 141 NE1 TRP A 8 -5.578 -7.810 -2.391 1.00 0.00 N ATOM 142 CE2 TRP A 8 -4.637 -7.938 -3.395 1.00 0.00 C ATOM 143 CE3 TRP A 8 -2.372 -8.781 -3.530 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -4.620 -7.622 -4.754 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -2.352 -8.466 -4.898 1.00 0.00 C ATOM 146 CH2 TRP A 8 -3.474 -7.887 -5.508 1.00 0.00 C ATOM 0 H TRP A 8 -3.892 -6.822 0.044 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.757 -8.534 1.343 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.263 -9.990 -0.696 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.610 -9.878 0.420 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.648 -8.289 -0.251 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.510 -7.417 -2.525 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.502 -9.226 -3.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.486 -7.176 -5.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.468 -8.671 -5.484 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.452 -7.646 -6.561 1.00 0.00 H new ATOM 157 N TRP A 9 -0.868 -6.304 -0.129 1.00 0.00 N ATOM 158 CA TRP A 9 0.117 -5.589 -0.976 1.00 0.00 C ATOM 159 C TRP A 9 1.542 -5.943 -0.534 1.00 0.00 C ATOM 160 O TRP A 9 1.880 -5.811 0.626 1.00 0.00 O ATOM 161 CB TRP A 9 -0.192 -4.118 -0.722 1.00 0.00 C ATOM 162 CG TRP A 9 0.397 -3.276 -1.803 1.00 0.00 C ATOM 163 CD1 TRP A 9 1.338 -2.322 -1.635 1.00 0.00 C ATOM 164 CD2 TRP A 9 0.083 -3.299 -3.217 1.00 0.00 C ATOM 165 NE1 TRP A 9 1.623 -1.756 -2.866 1.00 0.00 N ATOM 166 CE2 TRP A 9 0.872 -2.330 -3.875 1.00 0.00 C ATOM 167 CE3 TRP A 9 -0.804 -4.067 -3.977 1.00 0.00 C ATOM 168 CZ2 TRP A 9 0.780 -2.128 -5.253 1.00 0.00 C ATOM 169 CZ3 TRP A 9 -0.904 -3.872 -5.365 1.00 0.00 C ATOM 170 CH2 TRP A 9 -0.113 -2.903 -6.002 1.00 0.00 C ATOM 0 H TRP A 9 -1.186 -5.789 0.692 1.00 0.00 H new ATOM 0 HA TRP A 9 0.053 -5.848 -2.033 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.271 -3.967 -0.680 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.210 -3.816 0.245 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.793 -2.046 -0.695 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.302 -1.009 -3.010 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.416 -4.815 -3.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.392 -1.381 -5.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.592 -4.470 -5.944 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.193 -2.756 -7.069 1.00 0.00 H new ATOM 181 N PRO A 10 2.329 -6.388 -1.476 1.00 0.00 N ATOM 182 CA PRO A 10 3.733 -6.774 -1.180 1.00 0.00 C ATOM 183 C PRO A 10 4.570 -5.533 -0.868 1.00 0.00 C ATOM 184 O PRO A 10 5.314 -5.497 0.091 1.00 0.00 O ATOM 185 CB PRO A 10 4.201 -7.442 -2.472 1.00 0.00 C ATOM 186 CG PRO A 10 3.324 -6.870 -3.538 1.00 0.00 C ATOM 187 CD PRO A 10 1.996 -6.569 -2.894 1.00 0.00 C ATOM 0 HA PRO A 10 3.827 -7.428 -0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.252 -7.230 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.100 -8.526 -2.416 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.764 -5.965 -3.957 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.204 -7.576 -4.360 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.541 -5.673 -3.316 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.287 -7.385 -3.038 1.00 0.00 H new ATOM 195 N TRP A 11 4.447 -4.514 -1.668 1.00 0.00 N ATOM 196 CA TRP A 11 5.228 -3.269 -1.417 1.00 0.00 C ATOM 197 C TRP A 11 4.497 -2.389 -0.416 1.00 0.00 C ATOM 198 O TRP A 11 3.523 -2.784 0.191 1.00 0.00 O ATOM 199 CB TRP A 11 5.324 -2.570 -2.774 1.00 0.00 C ATOM 200 CG TRP A 11 5.662 -3.576 -3.826 1.00 0.00 C ATOM 201 CD1 TRP A 11 6.819 -4.269 -3.886 1.00 0.00 C ATOM 202 CD2 TRP A 11 4.862 -4.016 -4.961 1.00 0.00 C ATOM 203 NE1 TRP A 11 6.784 -5.108 -4.984 1.00 0.00 N ATOM 204 CE2 TRP A 11 5.598 -4.988 -5.679 1.00 0.00 C ATOM 205 CE3 TRP A 11 3.584 -3.670 -5.432 1.00 0.00 C ATOM 206 CZ2 TRP A 11 5.082 -5.596 -6.824 1.00 0.00 C ATOM 207 CZ3 TRP A 11 3.062 -4.280 -6.584 1.00 0.00 C ATOM 208 CH2 TRP A 11 3.810 -5.241 -7.279 1.00 0.00 C ATOM 0 H TRP A 11 3.839 -4.487 -2.487 1.00 0.00 H new ATOM 0 HA TRP A 11 6.214 -3.479 -1.002 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.379 -2.082 -3.012 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.086 -1.791 -2.741 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.639 -4.182 -3.189 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.541 -5.738 -5.248 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.000 -2.930 -4.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.662 -6.336 -7.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.078 -4.007 -6.937 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.403 -5.706 -8.165 1.00 0.00 H new ATOM 219 N ARG A 12 4.975 -1.202 -0.244 1.00 0.00 N ATOM 220 CA ARG A 12 4.330 -0.264 0.722 1.00 0.00 C ATOM 221 C ARG A 12 5.067 1.082 0.727 1.00 0.00 C ATOM 222 O ARG A 12 5.313 1.661 -0.313 1.00 0.00 O ATOM 223 CB ARG A 12 4.451 -0.957 2.080 1.00 0.00 C ATOM 224 CG ARG A 12 5.929 -1.160 2.415 1.00 0.00 C ATOM 225 CD ARG A 12 6.155 -0.897 3.905 1.00 0.00 C ATOM 226 NE ARG A 12 6.315 -2.248 4.509 1.00 0.00 N ATOM 227 CZ ARG A 12 7.446 -2.582 5.066 1.00 0.00 C ATOM 228 NH1 ARG A 12 8.505 -2.773 4.328 1.00 0.00 N ATOM 229 NH2 ARG A 12 7.518 -2.723 6.362 1.00 0.00 N ATOM 0 H ARG A 12 5.791 -0.829 -0.730 1.00 0.00 H new ATOM 0 HA ARG A 12 3.292 -0.050 0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.971 -0.356 2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.936 -1.918 2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.234 -2.176 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.544 -0.486 1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.041 -0.283 4.069 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.312 -0.364 4.345 1.00 0.00 H new ATOM 0 HE ARG A 12 5.541 -2.912 4.487 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.448 -2.661 3.316 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.390 -3.034 4.763 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.690 -2.572 6.938 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.402 -2.984 6.798 1.00 0.00 H new ATOM 243 N ARG A 13 5.402 1.592 1.890 1.00 0.00 N ATOM 244 CA ARG A 13 6.110 2.904 1.979 1.00 0.00 C ATOM 245 C ARG A 13 5.105 4.027 1.792 1.00 0.00 C ATOM 246 O ARG A 13 5.159 4.796 0.853 1.00 0.00 O ATOM 247 CB ARG A 13 7.167 2.908 0.872 1.00 0.00 C ATOM 248 CG ARG A 13 8.399 3.680 1.348 1.00 0.00 C ATOM 249 CD ARG A 13 9.612 3.276 0.507 1.00 0.00 C ATOM 250 NE ARG A 13 10.791 3.734 1.293 1.00 0.00 N ATOM 251 CZ ARG A 13 11.469 2.880 2.010 1.00 0.00 C ATOM 252 NH1 ARG A 13 10.988 2.456 3.147 1.00 0.00 N ATOM 253 NH2 ARG A 13 12.625 2.448 1.589 1.00 0.00 N ATOM 0 H ARG A 13 5.212 1.148 2.788 1.00 0.00 H new ATOM 0 HA ARG A 13 6.586 3.050 2.948 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.442 1.886 0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.763 3.367 -0.030 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.225 4.753 1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.588 3.471 2.401 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.639 2.198 0.345 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.586 3.746 -0.476 1.00 0.00 H new ATOM 0 HE ARG A 13 11.069 4.715 1.271 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.082 2.792 3.475 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.518 1.789 3.708 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.999 2.778 0.699 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.155 1.781 2.149 1.00 0.00 H new ATOM 267 N CYS A 14 4.190 4.108 2.703 1.00 0.00 N ATOM 268 CA CYS A 14 3.148 5.159 2.643 1.00 0.00 C ATOM 269 C CYS A 14 3.390 6.193 3.740 1.00 0.00 C ATOM 270 O CYS A 14 4.476 6.715 3.889 1.00 0.00 O ATOM 271 CB CYS A 14 1.833 4.406 2.866 1.00 0.00 C ATOM 272 SG CYS A 14 0.453 5.370 2.196 1.00 0.00 S ATOM 0 H CYS A 14 4.117 3.479 3.503 1.00 0.00 H new ATOM 0 HA CYS A 14 3.144 5.705 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.876 3.430 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.681 4.228 3.931 1.00 0.00 H new ATOM 277 N LYS A 15 2.382 6.493 4.495 1.00 0.00 N ATOM 278 CA LYS A 15 2.523 7.497 5.584 1.00 0.00 C ATOM 279 C LYS A 15 3.870 7.334 6.295 1.00 0.00 C ATOM 280 O LYS A 15 4.724 8.196 6.220 1.00 0.00 O ATOM 281 CB LYS A 15 1.372 7.207 6.545 1.00 0.00 C ATOM 282 CG LYS A 15 1.465 8.144 7.752 1.00 0.00 C ATOM 283 CD LYS A 15 1.196 7.356 9.034 1.00 0.00 C ATOM 284 CE LYS A 15 0.275 8.168 9.948 1.00 0.00 C ATOM 285 NZ LYS A 15 -1.097 7.923 9.422 1.00 0.00 N ATOM 0 H LYS A 15 1.452 6.083 4.407 1.00 0.00 H new ATOM 0 HA LYS A 15 2.490 8.518 5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.417 7.344 6.037 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.412 6.168 6.874 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.453 8.601 7.795 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.743 8.954 7.653 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.735 6.398 8.795 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.134 7.140 9.545 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.364 7.846 10.986 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.526 9.228 9.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.788 8.447 9.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.153 8.245 8.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.309 6.906 9.467 1.00 0.00 H new HETATM 299 N NH2 A 16 4.098 6.252 6.988 1.00 0.00 N TER 302 NH2 A 16