USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=1 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+ -163:sc= -1.08 (180deg=-1.91!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.674 10.852 -2.683 1.00 0.00 N ATOM 2 CA ILE A 1 -2.142 10.141 -1.457 1.00 0.00 C ATOM 3 C ILE A 1 -1.287 8.909 -1.191 1.00 0.00 C ATOM 4 O ILE A 1 -0.438 8.536 -1.976 1.00 0.00 O ATOM 5 CB ILE A 1 -3.582 9.734 -1.752 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.582 8.632 -2.836 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.375 10.966 -2.201 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.245 9.117 -4.132 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.060 11.818 -2.693 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.635 10.895 -2.684 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.000 10.340 -3.527 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.069 10.773 -0.572 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.059 9.334 -0.857 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.557 8.325 -3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -4.109 7.754 -2.463 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.405 10.679 -2.413 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -4.363 11.715 -1.409 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -3.922 11.382 -3.101 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.227 8.316 -4.872 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.278 9.400 -3.929 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.702 9.980 -4.518 1.00 0.00 H new ATOM 22 N CYS A 2 -1.513 8.282 -0.079 1.00 0.00 N ATOM 23 CA CYS A 2 -0.727 7.065 0.275 1.00 0.00 C ATOM 24 C CYS A 2 -1.411 5.811 -0.258 1.00 0.00 C ATOM 25 O CYS A 2 -2.591 5.799 -0.546 1.00 0.00 O ATOM 26 CB CYS A 2 -0.690 7.041 1.800 1.00 0.00 C ATOM 27 SG CYS A 2 -0.040 5.448 2.362 1.00 0.00 S ATOM 0 H CYS A 2 -2.213 8.558 0.609 1.00 0.00 H new ATOM 0 HA CYS A 2 0.273 7.088 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.065 7.853 2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.691 7.200 2.201 1.00 0.00 H new ATOM 32 N LEU A 3 -0.663 4.759 -0.385 1.00 0.00 N ATOM 33 CA LEU A 3 -1.231 3.484 -0.894 1.00 0.00 C ATOM 34 C LEU A 3 -1.726 2.625 0.270 1.00 0.00 C ATOM 35 O LEU A 3 -0.949 2.067 1.019 1.00 0.00 O ATOM 36 CB LEU A 3 -0.063 2.804 -1.610 1.00 0.00 C ATOM 37 CG LEU A 3 -0.571 1.576 -2.360 1.00 0.00 C ATOM 38 CD1 LEU A 3 -0.932 0.484 -1.354 1.00 0.00 C ATOM 39 CD2 LEU A 3 -1.812 1.957 -3.170 1.00 0.00 C ATOM 0 H LEU A 3 0.330 4.725 -0.156 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.085 3.638 -1.554 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.406 3.500 -2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.700 2.513 -0.888 1.00 0.00 H new ATOM 0 HG LEU A 3 0.204 1.208 -3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.295 -0.395 -1.886 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.049 0.217 -0.774 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.710 0.850 -0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.178 1.082 -3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.588 2.321 -2.497 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.555 2.740 -3.883 1.00 0.00 H new ATOM 51 N LYS A 4 -3.015 2.507 0.420 1.00 0.00 N ATOM 52 CA LYS A 4 -3.563 1.680 1.522 1.00 0.00 C ATOM 53 C LYS A 4 -4.646 0.760 0.974 1.00 0.00 C ATOM 54 O LYS A 4 -5.542 0.335 1.673 1.00 0.00 O ATOM 55 CB LYS A 4 -4.142 2.672 2.530 1.00 0.00 C ATOM 56 CG LYS A 4 -3.501 2.440 3.900 1.00 0.00 C ATOM 57 CD LYS A 4 -3.321 3.781 4.613 1.00 0.00 C ATOM 58 CE LYS A 4 -2.187 3.669 5.635 1.00 0.00 C ATOM 59 NZ LYS A 4 -2.715 4.315 6.868 1.00 0.00 N ATOM 0 H LYS A 4 -3.713 2.951 -0.177 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.807 1.047 1.987 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.957 3.694 2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.223 2.550 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.127 1.779 4.499 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.536 1.946 3.783 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.095 4.563 3.888 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.247 4.067 5.112 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.922 2.628 5.818 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.286 4.170 5.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.993 4.278 7.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.953 5.307 6.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.568 3.812 7.185 1.00 0.00 H new ATOM 73 N LYS A 5 -4.551 0.455 -0.282 1.00 0.00 N ATOM 74 CA LYS A 5 -5.552 -0.440 -0.918 1.00 0.00 C ATOM 75 C LYS A 5 -5.000 -1.864 -1.014 1.00 0.00 C ATOM 76 O LYS A 5 -3.819 -2.092 -0.842 1.00 0.00 O ATOM 77 CB LYS A 5 -5.779 0.145 -2.312 1.00 0.00 C ATOM 78 CG LYS A 5 -4.503 -0.003 -3.143 1.00 0.00 C ATOM 79 CD LYS A 5 -4.768 0.468 -4.575 1.00 0.00 C ATOM 80 CE LYS A 5 -4.928 1.990 -4.591 1.00 0.00 C ATOM 81 NZ LYS A 5 -4.214 2.438 -5.819 1.00 0.00 N ATOM 0 H LYS A 5 -3.816 0.790 -0.905 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.478 -0.497 -0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.606 -0.368 -2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.056 1.196 -2.236 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.698 0.583 -2.700 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.177 -1.043 -3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.945 0.172 -5.225 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.668 -0.007 -4.965 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.979 2.276 -4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.498 2.442 -3.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.279 3.473 -5.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.214 2.157 -5.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.650 1.997 -6.654 1.00 0.00 H new ATOM 95 N TRP A 6 -5.842 -2.824 -1.286 1.00 0.00 N ATOM 96 CA TRP A 6 -5.360 -4.230 -1.390 1.00 0.00 C ATOM 97 C TRP A 6 -4.746 -4.676 -0.062 1.00 0.00 C ATOM 98 O TRP A 6 -3.617 -4.349 0.246 1.00 0.00 O ATOM 99 CB TRP A 6 -4.303 -4.210 -2.495 1.00 0.00 C ATOM 100 CG TRP A 6 -4.856 -3.520 -3.699 1.00 0.00 C ATOM 101 CD1 TRP A 6 -6.169 -3.449 -4.021 1.00 0.00 C ATOM 102 CD2 TRP A 6 -4.140 -2.802 -4.747 1.00 0.00 C ATOM 103 NE1 TRP A 6 -6.304 -2.735 -5.197 1.00 0.00 N ATOM 104 CE2 TRP A 6 -5.082 -2.314 -5.683 1.00 0.00 C ATOM 105 CE3 TRP A 6 -2.779 -2.529 -4.972 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -4.688 -1.583 -6.804 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -2.378 -1.794 -6.100 1.00 0.00 C ATOM 108 CH2 TRP A 6 -3.331 -1.322 -7.014 1.00 0.00 C ATOM 0 H TRP A 6 -6.842 -2.695 -1.440 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.167 -4.928 -1.616 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.407 -3.696 -2.147 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.008 -5.228 -2.749 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.979 -3.880 -3.452 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.197 -2.543 -5.650 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.037 -2.887 -4.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.426 -1.221 -7.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.330 -1.591 -6.264 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.017 -0.757 -7.879 1.00 0.00 H new ATOM 119 N PRO A 7 -5.522 -5.416 0.677 1.00 0.00 N ATOM 120 CA PRO A 7 -5.070 -5.932 1.994 1.00 0.00 C ATOM 121 C PRO A 7 -3.979 -6.995 1.819 1.00 0.00 C ATOM 122 O PRO A 7 -3.444 -7.509 2.782 1.00 0.00 O ATOM 123 CB PRO A 7 -6.337 -6.537 2.594 1.00 0.00 C ATOM 124 CG PRO A 7 -7.200 -6.865 1.417 1.00 0.00 C ATOM 125 CD PRO A 7 -6.888 -5.841 0.358 1.00 0.00 C ATOM 0 HA PRO A 7 -4.631 -5.160 2.626 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.111 -7.428 3.179 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.832 -5.834 3.264 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.995 -7.872 1.055 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.255 -6.833 1.689 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.951 -6.268 -0.643 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.586 -5.004 0.392 1.00 0.00 H new ATOM 133 N TRP A 8 -3.633 -7.321 0.602 1.00 0.00 N ATOM 134 CA TRP A 8 -2.568 -8.339 0.383 1.00 0.00 C ATOM 135 C TRP A 8 -1.415 -7.729 -0.415 1.00 0.00 C ATOM 136 O TRP A 8 -0.866 -8.346 -1.306 1.00 0.00 O ATOM 137 CB TRP A 8 -3.225 -9.474 -0.404 1.00 0.00 C ATOM 138 CG TRP A 8 -3.915 -8.916 -1.603 1.00 0.00 C ATOM 139 CD1 TRP A 8 -5.140 -8.356 -1.589 1.00 0.00 C ATOM 140 CD2 TRP A 8 -3.450 -8.857 -2.982 1.00 0.00 C ATOM 141 NE1 TRP A 8 -5.463 -7.950 -2.871 1.00 0.00 N ATOM 142 CE2 TRP A 8 -4.452 -8.237 -3.767 1.00 0.00 C ATOM 143 CE3 TRP A 8 -2.269 -9.274 -3.622 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -4.288 -8.040 -5.138 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -2.100 -9.076 -5.003 1.00 0.00 C ATOM 146 CH2 TRP A 8 -3.108 -8.459 -5.759 1.00 0.00 C ATOM 0 H TRP A 8 -4.041 -6.927 -0.246 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.154 -8.699 1.325 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.473 -10.201 -0.710 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.940 -10.002 0.227 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.768 -8.242 -0.718 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.340 -7.495 -3.124 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.487 -9.749 -3.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.068 -7.567 -5.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.190 -9.400 -5.485 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.972 -8.308 -6.820 1.00 0.00 H new ATOM 157 N TRP A 9 -1.048 -6.519 -0.100 1.00 0.00 N ATOM 158 CA TRP A 9 0.062 -5.857 -0.831 1.00 0.00 C ATOM 159 C TRP A 9 1.381 -6.059 -0.075 1.00 0.00 C ATOM 160 O TRP A 9 1.511 -5.654 1.063 1.00 0.00 O ATOM 161 CB TRP A 9 -0.338 -4.386 -0.843 1.00 0.00 C ATOM 162 CG TRP A 9 0.443 -3.655 -1.880 1.00 0.00 C ATOM 163 CD1 TRP A 9 1.345 -2.678 -1.641 1.00 0.00 C ATOM 164 CD2 TRP A 9 0.395 -3.826 -3.317 1.00 0.00 C ATOM 165 NE1 TRP A 9 1.857 -2.239 -2.851 1.00 0.00 N ATOM 166 CE2 TRP A 9 1.299 -2.921 -3.915 1.00 0.00 C ATOM 167 CE3 TRP A 9 -0.344 -4.677 -4.144 1.00 0.00 C ATOM 168 CZ2 TRP A 9 1.463 -2.864 -5.301 1.00 0.00 C ATOM 169 CZ3 TRP A 9 -0.186 -4.627 -5.539 1.00 0.00 C ATOM 170 CH2 TRP A 9 0.717 -3.721 -6.116 1.00 0.00 C ATOM 0 H TRP A 9 -1.474 -5.958 0.638 1.00 0.00 H new ATOM 0 HA TRP A 9 0.216 -6.255 -1.834 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.405 -4.292 -1.046 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -0.160 -3.944 0.137 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.621 -2.301 -0.667 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.558 -1.504 -2.945 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.041 -5.377 -3.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.160 -2.164 -5.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.762 -5.288 -6.170 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.836 -3.686 -7.189 1.00 0.00 H new ATOM 181 N PRO A 10 2.315 -6.693 -0.733 1.00 0.00 N ATOM 182 CA PRO A 10 3.636 -6.966 -0.111 1.00 0.00 C ATOM 183 C PRO A 10 4.464 -5.682 0.000 1.00 0.00 C ATOM 184 O PRO A 10 5.056 -5.403 1.025 1.00 0.00 O ATOM 185 CB PRO A 10 4.289 -7.950 -1.079 1.00 0.00 C ATOM 186 CG PRO A 10 3.628 -7.695 -2.396 1.00 0.00 C ATOM 187 CD PRO A 10 2.231 -7.212 -2.103 1.00 0.00 C ATOM 0 HA PRO A 10 3.554 -7.357 0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.365 -7.788 -1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.139 -8.980 -0.755 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.182 -6.950 -2.967 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.603 -8.604 -2.997 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.921 -6.438 -2.805 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.505 -8.021 -2.180 1.00 0.00 H new ATOM 195 N TRP A 11 4.518 -4.902 -1.044 1.00 0.00 N ATOM 196 CA TRP A 11 5.317 -3.641 -0.994 1.00 0.00 C ATOM 197 C TRP A 11 4.528 -2.538 -0.302 1.00 0.00 C ATOM 198 O TRP A 11 3.454 -2.749 0.222 1.00 0.00 O ATOM 199 CB TRP A 11 5.588 -3.257 -2.450 1.00 0.00 C ATOM 200 CG TRP A 11 5.879 -4.481 -3.258 1.00 0.00 C ATOM 201 CD1 TRP A 11 6.833 -5.390 -2.963 1.00 0.00 C ATOM 202 CD2 TRP A 11 5.234 -4.944 -4.480 1.00 0.00 C ATOM 203 NE1 TRP A 11 6.817 -6.384 -3.925 1.00 0.00 N ATOM 204 CE2 TRP A 11 5.848 -6.154 -4.882 1.00 0.00 C ATOM 205 CE3 TRP A 11 4.187 -4.438 -5.270 1.00 0.00 C ATOM 206 CZ2 TRP A 11 5.438 -6.837 -6.028 1.00 0.00 C ATOM 207 CZ3 TRP A 11 3.771 -5.122 -6.424 1.00 0.00 C ATOM 208 CH2 TRP A 11 4.396 -6.319 -6.802 1.00 0.00 C ATOM 0 H TRP A 11 4.045 -5.081 -1.930 1.00 0.00 H new ATOM 0 HA TRP A 11 6.242 -3.780 -0.434 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.725 -2.735 -2.863 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.431 -2.568 -2.502 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.500 -5.348 -2.114 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.444 -7.188 -3.927 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.699 -3.517 -4.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.922 -7.759 -6.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.966 -4.724 -7.023 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.072 -6.840 -7.691 1.00 0.00 H new ATOM 219 N ARG A 12 5.072 -1.363 -0.302 1.00 0.00 N ATOM 220 CA ARG A 12 4.385 -0.211 0.350 1.00 0.00 C ATOM 221 C ARG A 12 5.106 1.096 0.008 1.00 0.00 C ATOM 222 O ARG A 12 6.038 1.110 -0.769 1.00 0.00 O ATOM 223 CB ARG A 12 4.468 -0.496 1.850 1.00 0.00 C ATOM 224 CG ARG A 12 5.899 -0.261 2.337 1.00 0.00 C ATOM 225 CD ARG A 12 5.953 -0.410 3.859 1.00 0.00 C ATOM 226 NE ARG A 12 7.392 -0.631 4.172 1.00 0.00 N ATOM 227 CZ ARG A 12 7.837 -1.841 4.380 1.00 0.00 C ATOM 228 NH1 ARG A 12 8.143 -2.607 3.368 1.00 0.00 N ATOM 229 NH2 ARG A 12 7.974 -2.285 5.599 1.00 0.00 N ATOM 0 H ARG A 12 5.972 -1.142 -0.728 1.00 0.00 H new ATOM 0 HA ARG A 12 3.354 -0.101 0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.778 0.150 2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.168 -1.524 2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.576 -0.975 1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.234 0.735 2.047 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.573 0.482 4.357 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.342 -1.248 4.196 1.00 0.00 H new ATOM 0 HE ARG A 12 8.030 0.163 4.224 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.035 -2.260 2.415 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.491 -3.552 3.531 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.734 -1.687 6.390 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.322 -3.230 5.761 1.00 0.00 H new ATOM 243 N ARG A 13 4.685 2.187 0.600 1.00 0.00 N ATOM 244 CA ARG A 13 5.324 3.506 0.347 1.00 0.00 C ATOM 245 C ARG A 13 4.375 4.613 0.791 1.00 0.00 C ATOM 246 O ARG A 13 3.803 5.328 -0.009 1.00 0.00 O ATOM 247 CB ARG A 13 5.597 3.584 -1.161 1.00 0.00 C ATOM 248 CG ARG A 13 5.804 5.044 -1.575 1.00 0.00 C ATOM 249 CD ARG A 13 6.918 5.126 -2.621 1.00 0.00 C ATOM 250 NE ARG A 13 8.001 5.915 -1.968 1.00 0.00 N ATOM 251 CZ ARG A 13 9.158 5.361 -1.729 1.00 0.00 C ATOM 252 NH1 ARG A 13 9.966 5.087 -2.716 1.00 0.00 N ATOM 253 NH2 ARG A 13 9.506 5.083 -0.503 1.00 0.00 N ATOM 0 H ARG A 13 3.909 2.214 1.261 1.00 0.00 H new ATOM 0 HA ARG A 13 6.255 3.623 0.902 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.481 2.997 -1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.762 3.154 -1.714 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.879 5.452 -1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.063 5.647 -0.704 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.268 4.133 -2.904 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.569 5.612 -3.532 1.00 0.00 H new ATOM 0 HE ARG A 13 7.838 6.888 -1.708 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.693 5.306 -3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.870 4.654 -2.529 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.874 5.299 0.268 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.410 4.650 -0.315 1.00 0.00 H new ATOM 267 N CYS A 14 4.208 4.750 2.069 1.00 0.00 N ATOM 268 CA CYS A 14 3.307 5.793 2.607 1.00 0.00 C ATOM 269 C CYS A 14 4.126 6.995 3.069 1.00 0.00 C ATOM 270 O CYS A 14 4.993 7.480 2.370 1.00 0.00 O ATOM 271 CB CYS A 14 2.602 5.117 3.785 1.00 0.00 C ATOM 272 SG CYS A 14 0.988 5.892 4.043 1.00 0.00 S ATOM 0 H CYS A 14 4.666 4.173 2.775 1.00 0.00 H new ATOM 0 HA CYS A 14 2.595 6.166 1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.479 4.052 3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.209 5.206 4.686 1.00 0.00 H new ATOM 277 N LYS A 15 3.843 7.474 4.238 1.00 0.00 N ATOM 278 CA LYS A 15 4.580 8.648 4.780 1.00 0.00 C ATOM 279 C LYS A 15 6.065 8.572 4.411 1.00 0.00 C ATOM 280 O LYS A 15 6.714 7.571 4.643 1.00 0.00 O ATOM 281 CB LYS A 15 4.400 8.562 6.295 1.00 0.00 C ATOM 282 CG LYS A 15 5.311 9.584 6.977 1.00 0.00 C ATOM 283 CD LYS A 15 4.457 10.607 7.729 1.00 0.00 C ATOM 284 CE LYS A 15 5.351 11.435 8.657 1.00 0.00 C ATOM 285 NZ LYS A 15 4.407 12.256 9.465 1.00 0.00 N ATOM 0 H LYS A 15 3.122 7.100 4.855 1.00 0.00 H new ATOM 0 HA LYS A 15 4.206 9.588 4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.360 8.753 6.560 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.638 7.557 6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.987 9.080 7.668 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.931 10.087 6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.945 11.260 7.022 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.686 10.098 8.308 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.961 10.794 9.293 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.035 12.065 8.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.944 12.852 10.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.844 12.860 8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.773 11.629 10.000 1.00 0.00 H new HETATM 299 N NH2 A 16 6.633 9.599 3.842 1.00 0.00 N TER 302 NH2 A 16