USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=3 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+ -109:sc= 0.0669 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0884) USER MOD Single : A 5 LYS NZ :NH3+ 143:sc= -0.247 (180deg=-2.02!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.404 9.967 -3.244 1.00 0.00 N ATOM 2 CA ILE A 1 -2.152 9.697 -1.800 1.00 0.00 C ATOM 3 C ILE A 1 -1.538 8.321 -1.620 1.00 0.00 C ATOM 4 O ILE A 1 -1.365 7.555 -2.548 1.00 0.00 O ATOM 5 CB ILE A 1 -3.531 9.789 -1.129 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.778 11.232 -0.708 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.642 8.888 0.107 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.965 11.802 -1.485 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.733 10.685 -3.585 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.279 9.090 -3.788 1.00 0.00 H new ATOM 0 H3 ILE A 1 -3.376 10.315 -3.368 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.449 10.404 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.274 9.453 -1.852 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.976 11.279 0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.888 11.832 -0.894 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -4.635 8.990 0.544 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.478 7.850 -0.183 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.891 9.182 0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.138 12.834 -1.180 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.750 11.770 -2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.855 11.209 -1.276 1.00 0.00 H new ATOM 22 N CYS A 2 -1.212 8.029 -0.416 1.00 0.00 N ATOM 23 CA CYS A 2 -0.595 6.712 -0.085 1.00 0.00 C ATOM 24 C CYS A 2 -1.551 5.572 -0.420 1.00 0.00 C ATOM 25 O CYS A 2 -2.749 5.749 -0.525 1.00 0.00 O ATOM 26 CB CYS A 2 -0.330 6.762 1.418 1.00 0.00 C ATOM 27 SG CYS A 2 0.184 5.127 1.998 1.00 0.00 S ATOM 0 H CYS A 2 -1.344 8.651 0.382 1.00 0.00 H new ATOM 0 HA CYS A 2 0.317 6.535 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.445 7.497 1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.229 7.080 1.946 1.00 0.00 H new ATOM 32 N LEU A 3 -1.014 4.404 -0.589 1.00 0.00 N ATOM 33 CA LEU A 3 -1.862 3.223 -0.924 1.00 0.00 C ATOM 34 C LEU A 3 -2.777 2.872 0.246 1.00 0.00 C ATOM 35 O LEU A 3 -2.330 2.583 1.337 1.00 0.00 O ATOM 36 CB LEU A 3 -0.873 2.089 -1.187 1.00 0.00 C ATOM 37 CG LEU A 3 -0.923 1.703 -2.666 1.00 0.00 C ATOM 38 CD1 LEU A 3 -0.088 0.443 -2.893 1.00 0.00 C ATOM 39 CD2 LEU A 3 -2.372 1.432 -3.073 1.00 0.00 C ATOM 0 H LEU A 3 -0.016 4.209 -0.510 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.507 3.412 -1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.135 2.401 -0.915 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.118 1.227 -0.566 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.522 2.519 -3.267 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.124 0.168 -3.947 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.945 0.634 -2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.489 -0.373 -2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.408 1.157 -4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.773 0.616 -2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.969 2.329 -2.911 1.00 0.00 H new ATOM 51 N LYS A 4 -4.059 2.876 0.016 1.00 0.00 N ATOM 52 CA LYS A 4 -5.011 2.526 1.093 1.00 0.00 C ATOM 53 C LYS A 4 -5.914 1.405 0.604 1.00 0.00 C ATOM 54 O LYS A 4 -7.020 1.217 1.069 1.00 0.00 O ATOM 55 CB LYS A 4 -5.811 3.799 1.371 1.00 0.00 C ATOM 56 CG LYS A 4 -5.754 4.120 2.865 1.00 0.00 C ATOM 57 CD LYS A 4 -6.745 3.228 3.617 1.00 0.00 C ATOM 58 CE LYS A 4 -7.839 4.093 4.245 1.00 0.00 C ATOM 59 NZ LYS A 4 -8.688 4.528 3.102 1.00 0.00 N ATOM 0 H LYS A 4 -4.487 3.109 -0.880 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.516 2.179 2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.405 4.630 0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.846 3.667 1.056 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.745 3.960 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.995 5.170 3.032 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.188 2.503 2.934 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.226 2.662 4.390 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.419 3.528 4.975 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.414 4.949 4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.559 4.966 3.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.167 5.219 2.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.932 3.703 2.517 1.00 0.00 H new ATOM 73 N LYS A 5 -5.427 0.661 -0.340 1.00 0.00 N ATOM 74 CA LYS A 5 -6.218 -0.466 -0.894 1.00 0.00 C ATOM 75 C LYS A 5 -5.358 -1.732 -0.968 1.00 0.00 C ATOM 76 O LYS A 5 -4.159 -1.690 -0.786 1.00 0.00 O ATOM 77 CB LYS A 5 -6.634 -0.013 -2.295 1.00 0.00 C ATOM 78 CG LYS A 5 -5.399 0.435 -3.077 1.00 0.00 C ATOM 79 CD LYS A 5 -5.835 1.074 -4.397 1.00 0.00 C ATOM 80 CE LYS A 5 -6.318 2.503 -4.137 1.00 0.00 C ATOM 81 NZ LYS A 5 -5.074 3.316 -4.039 1.00 0.00 N ATOM 0 H LYS A 5 -4.505 0.786 -0.757 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.081 -0.707 -0.274 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.132 -0.829 -2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.350 0.806 -2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.822 1.148 -2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.749 -0.418 -3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.003 1.082 -5.102 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.632 0.486 -4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.959 2.857 -4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.902 2.562 -3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.233 4.247 -4.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.818 3.440 -3.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.301 2.829 -4.536 1.00 0.00 H new ATOM 95 N TRP A 6 -5.968 -2.855 -1.232 1.00 0.00 N ATOM 96 CA TRP A 6 -5.196 -4.129 -1.317 1.00 0.00 C ATOM 97 C TRP A 6 -4.567 -4.460 0.040 1.00 0.00 C ATOM 98 O TRP A 6 -3.478 -4.019 0.347 1.00 0.00 O ATOM 99 CB TRP A 6 -4.110 -3.877 -2.366 1.00 0.00 C ATOM 100 CG TRP A 6 -4.716 -3.232 -3.571 1.00 0.00 C ATOM 101 CD1 TRP A 6 -6.000 -3.379 -3.969 1.00 0.00 C ATOM 102 CD2 TRP A 6 -4.087 -2.345 -4.543 1.00 0.00 C ATOM 103 NE1 TRP A 6 -6.201 -2.639 -5.120 1.00 0.00 N ATOM 104 CE2 TRP A 6 -5.051 -1.984 -5.514 1.00 0.00 C ATOM 105 CE3 TRP A 6 -2.787 -1.825 -4.675 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -4.737 -1.136 -6.577 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -2.467 -0.971 -5.743 1.00 0.00 C ATOM 108 CH2 TRP A 6 -3.441 -0.628 -6.692 1.00 0.00 C ATOM 0 H TRP A 6 -6.971 -2.946 -1.393 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.830 -4.973 -1.588 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.331 -3.237 -1.951 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.635 -4.817 -2.645 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.747 -3.977 -3.469 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.090 -2.584 -5.617 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.030 -2.084 -3.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.490 -0.875 -7.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.466 -0.576 -5.834 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.189 0.029 -7.511 1.00 0.00 H new ATOM 119 N PRO A 7 -5.287 -5.233 0.805 1.00 0.00 N ATOM 120 CA PRO A 7 -4.809 -5.640 2.150 1.00 0.00 C ATOM 121 C PRO A 7 -3.679 -6.673 2.041 1.00 0.00 C ATOM 122 O PRO A 7 -3.081 -7.053 3.028 1.00 0.00 O ATOM 123 CB PRO A 7 -6.049 -6.249 2.800 1.00 0.00 C ATOM 124 CG PRO A 7 -6.908 -6.698 1.661 1.00 0.00 C ATOM 125 CD PRO A 7 -6.605 -5.794 0.492 1.00 0.00 C ATOM 0 HA PRO A 7 -4.395 -4.811 2.723 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.784 -7.085 3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.568 -5.518 3.420 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.699 -7.737 1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.963 -6.641 1.929 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.590 -6.348 -0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.357 -5.012 0.388 1.00 0.00 H new ATOM 133 N TRP A 8 -3.373 -7.124 0.852 1.00 0.00 N ATOM 134 CA TRP A 8 -2.274 -8.119 0.699 1.00 0.00 C ATOM 135 C TRP A 8 -1.168 -7.547 -0.188 1.00 0.00 C ATOM 136 O TRP A 8 -0.661 -8.211 -1.070 1.00 0.00 O ATOM 137 CB TRP A 8 -2.905 -9.339 0.031 1.00 0.00 C ATOM 138 CG TRP A 8 -3.626 -8.901 -1.194 1.00 0.00 C ATOM 139 CD1 TRP A 8 -4.891 -8.448 -1.209 1.00 0.00 C ATOM 140 CD2 TRP A 8 -3.153 -8.857 -2.572 1.00 0.00 C ATOM 141 NE1 TRP A 8 -5.237 -8.122 -2.510 1.00 0.00 N ATOM 142 CE2 TRP A 8 -4.196 -8.358 -3.386 1.00 0.00 C ATOM 143 CE3 TRP A 8 -1.934 -9.197 -3.187 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -4.035 -8.201 -4.764 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -1.770 -9.040 -4.572 1.00 0.00 C ATOM 146 CH2 TRP A 8 -2.819 -8.543 -5.360 1.00 0.00 C ATOM 0 H TRP A 8 -3.835 -6.847 -0.014 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.826 -8.374 1.659 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.136 -10.068 -0.225 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.594 -9.830 0.718 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.534 -8.353 -0.346 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.147 -7.754 -2.786 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.120 -9.581 -2.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.846 -7.817 -5.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.830 -9.303 -5.034 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.687 -8.425 -6.425 1.00 0.00 H new ATOM 157 N TRP A 9 -0.792 -6.321 0.034 1.00 0.00 N ATOM 158 CA TRP A 9 0.274 -5.707 -0.797 1.00 0.00 C ATOM 159 C TRP A 9 1.652 -6.040 -0.212 1.00 0.00 C ATOM 160 O TRP A 9 1.922 -5.754 0.937 1.00 0.00 O ATOM 161 CB TRP A 9 -0.015 -4.212 -0.712 1.00 0.00 C ATOM 162 CG TRP A 9 0.700 -3.492 -1.805 1.00 0.00 C ATOM 163 CD1 TRP A 9 1.690 -2.588 -1.635 1.00 0.00 C ATOM 164 CD2 TRP A 9 0.483 -3.599 -3.233 1.00 0.00 C ATOM 165 NE1 TRP A 9 2.096 -2.135 -2.879 1.00 0.00 N ATOM 166 CE2 TRP A 9 1.379 -2.732 -3.897 1.00 0.00 C ATOM 167 CE3 TRP A 9 -0.400 -4.364 -4.002 1.00 0.00 C ATOM 168 CZ2 TRP A 9 1.395 -2.628 -5.289 1.00 0.00 C ATOM 169 CZ3 TRP A 9 -0.392 -4.265 -5.403 1.00 0.00 C ATOM 170 CH2 TRP A 9 0.506 -3.398 -6.045 1.00 0.00 C ATOM 0 H TRP A 9 -1.179 -5.716 0.758 1.00 0.00 H new ATOM 0 HA TRP A 9 0.283 -6.068 -1.826 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.088 -4.035 -0.790 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.302 -3.826 0.257 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.097 -2.271 -0.686 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.833 -1.446 -3.025 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.092 -5.035 -3.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.088 -1.959 -5.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.079 -4.858 -5.988 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.510 -3.326 -7.123 1.00 0.00 H new ATOM 181 N PRO A 10 2.477 -6.643 -1.027 1.00 0.00 N ATOM 182 CA PRO A 10 3.839 -7.031 -0.583 1.00 0.00 C ATOM 183 C PRO A 10 4.718 -5.791 -0.396 1.00 0.00 C ATOM 184 O PRO A 10 5.319 -5.596 0.641 1.00 0.00 O ATOM 185 CB PRO A 10 4.355 -7.901 -1.726 1.00 0.00 C ATOM 186 CG PRO A 10 3.572 -7.465 -2.923 1.00 0.00 C ATOM 187 CD PRO A 10 2.224 -7.017 -2.423 1.00 0.00 C ATOM 0 HA PRO A 10 3.845 -7.550 0.376 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.425 -7.758 -1.880 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.202 -8.960 -1.517 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.081 -6.653 -3.443 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.467 -8.283 -3.635 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.843 -6.175 -3.000 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.485 -7.815 -2.496 1.00 0.00 H new ATOM 195 N TRP A 11 4.795 -4.952 -1.391 1.00 0.00 N ATOM 196 CA TRP A 11 5.632 -3.724 -1.264 1.00 0.00 C ATOM 197 C TRP A 11 4.914 -2.689 -0.413 1.00 0.00 C ATOM 198 O TRP A 11 3.876 -2.943 0.164 1.00 0.00 O ATOM 199 CB TRP A 11 5.819 -3.197 -2.689 1.00 0.00 C ATOM 200 CG TRP A 11 6.039 -4.337 -3.631 1.00 0.00 C ATOM 201 CD1 TRP A 11 7.021 -5.256 -3.513 1.00 0.00 C ATOM 202 CD2 TRP A 11 5.281 -4.696 -4.823 1.00 0.00 C ATOM 203 NE1 TRP A 11 6.918 -6.157 -4.558 1.00 0.00 N ATOM 204 CE2 TRP A 11 5.860 -5.854 -5.392 1.00 0.00 C ATOM 205 CE3 TRP A 11 4.160 -4.134 -5.459 1.00 0.00 C ATOM 206 CZ2 TRP A 11 5.345 -6.434 -6.552 1.00 0.00 C ATOM 207 CZ3 TRP A 11 3.638 -4.715 -6.626 1.00 0.00 C ATOM 208 CH2 TRP A 11 4.229 -5.863 -7.171 1.00 0.00 C ATOM 0 H TRP A 11 4.316 -5.062 -2.285 1.00 0.00 H new ATOM 0 HA TRP A 11 6.588 -3.936 -0.785 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.941 -2.628 -2.993 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.669 -2.516 -2.725 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.765 -5.283 -2.731 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.547 -6.948 -4.696 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.697 -3.249 -5.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.805 -7.318 -6.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.777 -4.275 -7.106 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.823 -6.306 -8.068 1.00 0.00 H new ATOM 219 N ARG A 12 5.472 -1.525 -0.331 1.00 0.00 N ATOM 220 CA ARG A 12 4.843 -0.445 0.481 1.00 0.00 C ATOM 221 C ARG A 12 5.578 0.878 0.260 1.00 0.00 C ATOM 222 O ARG A 12 6.584 0.931 -0.418 1.00 0.00 O ATOM 223 CB ARG A 12 4.982 -0.907 1.931 1.00 0.00 C ATOM 224 CG ARG A 12 6.448 -0.818 2.358 1.00 0.00 C ATOM 225 CD ARG A 12 6.593 0.226 3.468 1.00 0.00 C ATOM 226 NE ARG A 12 7.900 -0.078 4.113 1.00 0.00 N ATOM 227 CZ ARG A 12 7.937 -0.775 5.216 1.00 0.00 C ATOM 228 NH1 ARG A 12 7.465 -0.270 6.323 1.00 0.00 N ATOM 229 NH2 ARG A 12 8.445 -1.977 5.212 1.00 0.00 N ATOM 0 H ARG A 12 6.344 -1.266 -0.793 1.00 0.00 H new ATOM 0 HA ARG A 12 3.801 -0.275 0.209 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.365 -0.288 2.582 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.624 -1.932 2.033 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.795 -1.789 2.710 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.071 -0.547 1.505 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.578 1.238 3.063 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.774 0.158 4.184 1.00 0.00 H new ATOM 0 HE ARG A 12 8.766 0.258 3.693 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.067 0.669 6.326 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.494 -0.815 7.185 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.813 -2.372 4.347 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.474 -2.521 6.074 1.00 0.00 H new ATOM 243 N ARG A 13 5.086 1.942 0.844 1.00 0.00 N ATOM 244 CA ARG A 13 5.735 3.270 0.699 1.00 0.00 C ATOM 245 C ARG A 13 4.756 4.358 1.129 1.00 0.00 C ATOM 246 O ARG A 13 4.252 5.125 0.333 1.00 0.00 O ATOM 247 CB ARG A 13 6.110 3.415 -0.783 1.00 0.00 C ATOM 248 CG ARG A 13 6.338 4.891 -1.119 1.00 0.00 C ATOM 249 CD ARG A 13 7.480 5.012 -2.130 1.00 0.00 C ATOM 250 NE ARG A 13 6.858 4.707 -3.449 1.00 0.00 N ATOM 251 CZ ARG A 13 7.271 3.683 -4.144 1.00 0.00 C ATOM 252 NH1 ARG A 13 6.802 2.492 -3.894 1.00 0.00 N ATOM 253 NH2 ARG A 13 8.154 3.852 -5.090 1.00 0.00 N ATOM 0 H ARG A 13 4.247 1.940 1.424 1.00 0.00 H new ATOM 0 HA ARG A 13 6.624 3.362 1.323 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.011 2.841 -0.997 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.316 3.008 -1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.427 5.327 -1.529 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.579 5.448 -0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.913 6.012 -2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.285 4.314 -1.902 1.00 0.00 H new ATOM 0 HE ARG A 13 6.109 5.299 -3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.112 2.361 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.125 1.692 -4.438 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.520 4.784 -5.285 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.478 3.052 -5.634 1.00 0.00 H new ATOM 267 N CYS A 14 4.490 4.416 2.396 1.00 0.00 N ATOM 268 CA CYS A 14 3.555 5.432 2.930 1.00 0.00 C ATOM 269 C CYS A 14 4.329 6.442 3.771 1.00 0.00 C ATOM 270 O CYS A 14 5.358 6.946 3.366 1.00 0.00 O ATOM 271 CB CYS A 14 2.571 4.632 3.787 1.00 0.00 C ATOM 272 SG CYS A 14 0.973 5.480 3.825 1.00 0.00 S ATOM 0 H CYS A 14 4.888 3.791 3.097 1.00 0.00 H new ATOM 0 HA CYS A 14 3.041 5.998 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.452 3.628 3.381 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.960 4.522 4.799 1.00 0.00 H new ATOM 277 N LYS A 15 3.836 6.738 4.931 1.00 0.00 N ATOM 278 CA LYS A 15 4.519 7.713 5.825 1.00 0.00 C ATOM 279 C LYS A 15 6.040 7.543 5.741 1.00 0.00 C ATOM 280 O LYS A 15 6.619 6.747 6.455 1.00 0.00 O ATOM 281 CB LYS A 15 4.016 7.379 7.231 1.00 0.00 C ATOM 282 CG LYS A 15 4.953 7.994 8.275 1.00 0.00 C ATOM 283 CD LYS A 15 4.127 8.691 9.358 1.00 0.00 C ATOM 284 CE LYS A 15 5.062 9.432 10.316 1.00 0.00 C ATOM 285 NZ LYS A 15 5.033 8.636 11.574 1.00 0.00 N ATOM 0 H LYS A 15 2.975 6.342 5.308 1.00 0.00 H new ATOM 0 HA LYS A 15 4.304 8.745 5.549 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.004 7.762 7.366 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.968 6.298 7.363 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.576 7.219 8.721 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.625 8.709 7.799 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.427 9.391 8.902 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.534 7.959 9.906 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.072 9.495 9.912 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.723 10.454 10.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.651 9.082 12.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.060 8.599 11.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.367 7.670 11.382 1.00 0.00 H new HETATM 299 N NH2 A 16 6.718 8.265 4.891 1.00 0.00 N TER 302 NH2 A 16