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+ 174:sc= -1.01 (180deg=-1.26) 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 -3.503 9.989 -4.157 1.00 0.00 N ATOM 2 CA ILE A 1 -3.452 9.433 -2.771 1.00 0.00 C ATOM 3 C ILE A 1 -2.377 8.362 -2.677 1.00 0.00 C ATOM 4 O ILE A 1 -1.872 7.863 -3.663 1.00 0.00 O ATOM 5 CB ILE A 1 -4.863 8.860 -2.474 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.805 7.540 -1.681 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.608 8.592 -3.776 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.572 7.830 -0.198 1.00 0.00 C ATOM 0 H1 ILE A 1 -4.306 10.645 -4.238 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.618 10.497 -4.360 1.00 0.00 H new ATOM 0 H3 ILE A 1 -3.621 9.212 -4.839 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.195 10.197 -2.037 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.380 9.609 -1.874 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.736 6.988 -1.810 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -4.004 6.909 -2.067 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.597 8.190 -3.554 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -5.712 9.523 -4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.049 7.871 -4.373 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.532 6.891 0.354 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.629 8.363 -0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.388 8.443 0.186 1.00 0.00 H new ATOM 22 N CYS A 2 -2.037 8.018 -1.481 1.00 0.00 N ATOM 23 CA CYS A 2 -0.993 6.977 -1.258 1.00 0.00 C ATOM 24 C CYS A 2 -1.622 5.589 -1.211 1.00 0.00 C ATOM 25 O CYS A 2 -2.806 5.431 -0.990 1.00 0.00 O ATOM 26 CB CYS A 2 -0.363 7.321 0.090 1.00 0.00 C ATOM 27 SG CYS A 2 0.757 5.988 0.585 1.00 0.00 S ATOM 0 H CYS A 2 -2.438 8.413 -0.630 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.257 6.963 -2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.182 8.262 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.139 7.458 0.843 1.00 0.00 H new ATOM 32 N LEU A 3 -0.824 4.587 -1.420 1.00 0.00 N ATOM 33 CA LEU A 3 -1.341 3.194 -1.394 1.00 0.00 C ATOM 34 C LEU A 3 -1.897 2.862 -0.010 1.00 0.00 C ATOM 35 O LEU A 3 -1.162 2.650 0.935 1.00 0.00 O ATOM 36 CB LEU A 3 -0.121 2.324 -1.717 1.00 0.00 C ATOM 37 CG LEU A 3 -0.520 0.848 -1.726 1.00 0.00 C ATOM 38 CD1 LEU A 3 -0.689 0.361 -0.289 1.00 0.00 C ATOM 39 CD2 LEU A 3 -1.839 0.676 -2.485 1.00 0.00 C ATOM 0 H LEU A 3 0.175 4.672 -1.610 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.155 3.035 -2.101 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.289 2.604 -2.687 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.663 2.493 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 3 0.257 0.264 -2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.974 -0.691 -0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.252 0.481 0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.466 0.945 0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.121 -0.377 -2.490 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.619 1.259 -1.995 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.717 1.024 -3.511 1.00 0.00 H new ATOM 51 N LYS A 4 -3.193 2.807 0.112 1.00 0.00 N ATOM 52 CA LYS A 4 -3.809 2.479 1.419 1.00 0.00 C ATOM 53 C LYS A 4 -4.936 1.479 1.204 1.00 0.00 C ATOM 54 O LYS A 4 -5.894 1.420 1.949 1.00 0.00 O ATOM 55 CB LYS A 4 -4.345 3.801 1.962 1.00 0.00 C ATOM 56 CG LYS A 4 -3.625 4.148 3.267 1.00 0.00 C ATOM 57 CD LYS A 4 -4.372 5.281 3.977 1.00 0.00 C ATOM 58 CE LYS A 4 -5.667 4.737 4.583 1.00 0.00 C ATOM 59 NZ LYS A 4 -6.404 5.941 5.059 1.00 0.00 N ATOM 0 H LYS A 4 -3.854 2.977 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.103 2.029 2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.195 4.594 1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.418 3.726 2.136 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.576 3.271 3.912 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.598 4.449 3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.745 5.711 4.758 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.596 6.081 3.272 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.248 4.185 3.844 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.461 4.050 5.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.305 5.649 5.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.830 6.442 5.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.592 6.573 4.255 1.00 0.00 H new ATOM 73 N LYS A 5 -4.814 0.694 0.180 1.00 0.00 N ATOM 74 CA LYS A 5 -5.854 -0.319 -0.124 1.00 0.00 C ATOM 75 C LYS A 5 -5.208 -1.675 -0.414 1.00 0.00 C ATOM 76 O LYS A 5 -4.002 -1.805 -0.451 1.00 0.00 O ATOM 77 CB LYS A 5 -6.579 0.211 -1.361 1.00 0.00 C ATOM 78 CG LYS A 5 -5.552 0.597 -2.428 1.00 0.00 C ATOM 79 CD LYS A 5 -6.276 1.153 -3.656 1.00 0.00 C ATOM 80 CE LYS A 5 -6.927 2.493 -3.303 1.00 0.00 C ATOM 81 NZ LYS A 5 -6.127 3.512 -4.037 1.00 0.00 N ATOM 0 H LYS A 5 -4.028 0.710 -0.469 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.537 -0.470 0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.257 -0.548 -1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.187 1.076 -1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.862 1.342 -2.031 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.957 -0.273 -2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.572 1.284 -4.478 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.034 0.447 -3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.973 2.517 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.905 2.672 -2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.512 4.459 -3.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.137 3.470 -3.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.172 3.320 -5.058 1.00 0.00 H new ATOM 95 N TRP A 6 -6.009 -2.685 -0.618 1.00 0.00 N ATOM 96 CA TRP A 6 -5.455 -4.042 -0.906 1.00 0.00 C ATOM 97 C TRP A 6 -4.700 -4.575 0.314 1.00 0.00 C ATOM 98 O TRP A 6 -3.554 -4.235 0.537 1.00 0.00 O ATOM 99 CB TRP A 6 -4.503 -3.853 -2.089 1.00 0.00 C ATOM 100 CG TRP A 6 -5.154 -2.995 -3.127 1.00 0.00 C ATOM 101 CD1 TRP A 6 -6.487 -2.908 -3.336 1.00 0.00 C ATOM 102 CD2 TRP A 6 -4.528 -2.107 -4.097 1.00 0.00 C ATOM 103 NE1 TRP A 6 -6.719 -2.023 -4.373 1.00 0.00 N ATOM 104 CE2 TRP A 6 -5.543 -1.503 -4.875 1.00 0.00 C ATOM 105 CE3 TRP A 6 -3.190 -1.771 -4.374 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -5.242 -0.597 -5.893 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -2.884 -0.859 -5.398 1.00 0.00 C ATOM 108 CH2 TRP A 6 -3.908 -0.273 -6.156 1.00 0.00 C ATOM 0 H TRP A 6 -7.027 -2.630 -0.598 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.240 -4.763 -1.135 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.575 -3.391 -1.751 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.241 -4.821 -2.516 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.246 -3.442 -2.784 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.646 -1.784 -4.724 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.394 -2.217 -3.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.035 -0.149 -6.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.854 -0.608 -5.603 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.666 0.427 -6.942 1.00 0.00 H new ATOM 119 N PRO A 7 -5.378 -5.399 1.062 1.00 0.00 N ATOM 120 CA PRO A 7 -4.780 -6.002 2.281 1.00 0.00 C ATOM 121 C PRO A 7 -3.707 -7.034 1.911 1.00 0.00 C ATOM 122 O PRO A 7 -3.079 -7.619 2.770 1.00 0.00 O ATOM 123 CB PRO A 7 -5.969 -6.672 2.967 1.00 0.00 C ATOM 124 CG PRO A 7 -6.949 -6.933 1.868 1.00 0.00 C ATOM 125 CD PRO A 7 -6.758 -5.843 0.846 1.00 0.00 C ATOM 0 HA PRO A 7 -4.281 -5.270 2.916 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.671 -7.598 3.459 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.398 -6.027 3.734 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.779 -7.914 1.424 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.969 -6.929 2.251 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.904 -6.215 -0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.468 -5.029 0.992 1.00 0.00 H new ATOM 133 N TRP A 8 -3.485 -7.258 0.644 1.00 0.00 N ATOM 134 CA TRP A 8 -2.447 -8.245 0.238 1.00 0.00 C ATOM 135 C TRP A 8 -1.375 -7.562 -0.613 1.00 0.00 C ATOM 136 O TRP A 8 -0.950 -8.080 -1.626 1.00 0.00 O ATOM 137 CB TRP A 8 -3.179 -9.304 -0.585 1.00 0.00 C ATOM 138 CG TRP A 8 -3.988 -8.630 -1.638 1.00 0.00 C ATOM 139 CD1 TRP A 8 -5.227 -8.141 -1.451 1.00 0.00 C ATOM 140 CD2 TRP A 8 -3.639 -8.358 -3.025 1.00 0.00 C ATOM 141 NE1 TRP A 8 -5.671 -7.580 -2.636 1.00 0.00 N ATOM 142 CE2 TRP A 8 -4.725 -7.690 -3.638 1.00 0.00 C ATOM 143 CE3 TRP A 8 -2.497 -8.621 -3.804 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -4.682 -7.297 -4.975 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -2.450 -8.228 -5.152 1.00 0.00 C ATOM 146 CH2 TRP A 8 -3.541 -7.567 -5.736 1.00 0.00 C ATOM 0 H TRP A 8 -3.976 -6.801 -0.124 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.947 -8.683 1.102 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.463 -9.987 -1.041 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.824 -9.902 0.059 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.785 -8.180 -0.527 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.583 -7.140 -2.755 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.652 -9.128 -3.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.524 -6.788 -5.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.569 -8.436 -5.742 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.499 -7.267 -6.773 1.00 0.00 H new ATOM 157 N TRP A 9 -0.939 -6.402 -0.211 1.00 0.00 N ATOM 158 CA TRP A 9 0.097 -5.684 -0.996 1.00 0.00 C ATOM 159 C TRP A 9 1.493 -6.067 -0.493 1.00 0.00 C ATOM 160 O TRP A 9 1.769 -5.994 0.688 1.00 0.00 O ATOM 161 CB TRP A 9 -0.196 -4.212 -0.728 1.00 0.00 C ATOM 162 CG TRP A 9 0.493 -3.365 -1.743 1.00 0.00 C ATOM 163 CD1 TRP A 9 1.492 -2.492 -1.491 1.00 0.00 C ATOM 164 CD2 TRP A 9 0.238 -3.298 -3.167 1.00 0.00 C ATOM 165 NE1 TRP A 9 1.869 -1.892 -2.680 1.00 0.00 N ATOM 166 CE2 TRP A 9 1.122 -2.358 -3.744 1.00 0.00 C ATOM 167 CE3 TRP A 9 -0.670 -3.961 -3.999 1.00 0.00 C ATOM 168 CZ2 TRP A 9 1.103 -2.087 -5.113 1.00 0.00 C ATOM 169 CZ3 TRP A 9 -0.696 -3.692 -5.378 1.00 0.00 C ATOM 170 CH2 TRP A 9 0.189 -2.757 -5.934 1.00 0.00 C ATOM 0 H TRP A 9 -1.257 -5.920 0.630 1.00 0.00 H new ATOM 0 HA TRP A 9 0.075 -5.923 -2.059 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.271 -4.034 -0.762 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.140 -3.942 0.273 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.925 -2.295 -0.522 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.607 -1.192 -2.760 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.355 -4.683 -3.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.788 -1.366 -5.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.401 -4.208 -6.013 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.165 -2.554 -6.995 1.00 0.00 H new ATOM 181 N PRO A 10 2.327 -6.476 -1.412 1.00 0.00 N ATOM 182 CA PRO A 10 3.709 -6.889 -1.060 1.00 0.00 C ATOM 183 C PRO A 10 4.568 -5.673 -0.701 1.00 0.00 C ATOM 184 O PRO A 10 5.131 -5.593 0.373 1.00 0.00 O ATOM 185 CB PRO A 10 4.218 -7.556 -2.335 1.00 0.00 C ATOM 186 CG PRO A 10 3.406 -6.956 -3.437 1.00 0.00 C ATOM 187 CD PRO A 10 2.067 -6.589 -2.852 1.00 0.00 C ATOM 0 HA PRO A 10 3.747 -7.547 -0.192 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.282 -7.368 -2.481 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.088 -8.637 -2.293 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.902 -6.076 -3.845 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.287 -7.664 -4.257 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.695 -5.652 -3.265 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.317 -7.351 -3.063 1.00 0.00 H new ATOM 195 N TRP A 11 4.678 -4.727 -1.594 1.00 0.00 N ATOM 196 CA TRP A 11 5.508 -3.520 -1.303 1.00 0.00 C ATOM 197 C TRP A 11 4.801 -2.614 -0.306 1.00 0.00 C ATOM 198 O TRP A 11 3.765 -2.939 0.237 1.00 0.00 O ATOM 199 CB TRP A 11 5.678 -2.798 -2.642 1.00 0.00 C ATOM 200 CG TRP A 11 5.897 -3.794 -3.736 1.00 0.00 C ATOM 201 CD1 TRP A 11 6.925 -4.666 -3.787 1.00 0.00 C ATOM 202 CD2 TRP A 11 5.093 -4.034 -4.927 1.00 0.00 C ATOM 203 NE1 TRP A 11 6.808 -5.430 -4.936 1.00 0.00 N ATOM 204 CE2 TRP A 11 5.693 -5.078 -5.671 1.00 0.00 C ATOM 205 CE3 TRP A 11 3.914 -3.455 -5.431 1.00 0.00 C ATOM 206 CZ2 TRP A 11 5.144 -5.531 -6.871 1.00 0.00 C ATOM 207 CZ3 TRP A 11 3.359 -3.910 -6.639 1.00 0.00 C ATOM 208 CH2 TRP A 11 3.973 -4.945 -7.358 1.00 0.00 C ATOM 0 H TRP A 11 4.231 -4.736 -2.511 1.00 0.00 H new ATOM 0 HA TRP A 11 6.468 -3.793 -0.866 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.793 -2.199 -2.856 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.523 -2.111 -2.590 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.711 -4.754 -3.052 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.464 -6.162 -5.206 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.433 -2.656 -4.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.621 -6.329 -7.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.453 -3.459 -7.016 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.542 -5.289 -8.287 1.00 0.00 H new ATOM 219 N ARG A 12 5.370 -1.476 -0.069 1.00 0.00 N ATOM 220 CA ARG A 12 4.764 -0.511 0.894 1.00 0.00 C ATOM 221 C ARG A 12 5.591 0.776 0.941 1.00 0.00 C ATOM 222 O ARG A 12 6.764 0.779 0.625 1.00 0.00 O ATOM 223 CB ARG A 12 4.801 -1.225 2.246 1.00 0.00 C ATOM 224 CG ARG A 12 6.247 -1.308 2.741 1.00 0.00 C ATOM 225 CD ARG A 12 6.304 -2.152 4.016 1.00 0.00 C ATOM 226 NE ARG A 12 6.342 -1.163 5.129 1.00 0.00 N ATOM 227 CZ ARG A 12 5.486 -1.252 6.110 1.00 0.00 C ATOM 228 NH1 ARG A 12 5.441 -2.331 6.842 1.00 0.00 N ATOM 229 NH2 ARG A 12 4.675 -0.261 6.360 1.00 0.00 N ATOM 0 H ARG A 12 6.239 -1.163 -0.502 1.00 0.00 H new ATOM 0 HA ARG A 12 3.750 -0.226 0.613 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.188 -0.688 2.970 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.380 -2.226 2.152 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.881 -1.749 1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.633 -0.308 2.937 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.435 -2.805 4.097 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.186 -2.793 4.027 1.00 0.00 H new ATOM 0 HE ARG A 12 7.037 -0.416 5.124 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.075 -3.106 6.648 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.772 -2.400 7.609 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.710 0.583 5.789 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.006 -0.331 7.127 1.00 0.00 H new ATOM 243 N ARG A 13 4.989 1.864 1.350 1.00 0.00 N ATOM 244 CA ARG A 13 5.714 3.158 1.439 1.00 0.00 C ATOM 245 C ARG A 13 4.708 4.299 1.523 1.00 0.00 C ATOM 246 O ARG A 13 4.548 5.081 0.606 1.00 0.00 O ATOM 247 CB ARG A 13 6.563 3.280 0.169 1.00 0.00 C ATOM 248 CG ARG A 13 5.774 2.757 -1.034 1.00 0.00 C ATOM 249 CD ARG A 13 6.147 3.563 -2.280 1.00 0.00 C ATOM 250 NE ARG A 13 5.249 4.751 -2.251 1.00 0.00 N ATOM 251 CZ ARG A 13 5.758 5.952 -2.225 1.00 0.00 C ATOM 252 NH1 ARG A 13 6.757 6.255 -3.008 1.00 0.00 N ATOM 253 NH2 ARG A 13 5.268 6.850 -1.415 1.00 0.00 N ATOM 0 H ARG A 13 4.009 1.906 1.630 1.00 0.00 H new ATOM 0 HA ARG A 13 6.346 3.203 2.326 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.844 4.321 0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.488 2.714 0.283 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.991 1.701 -1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.704 2.837 -0.843 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.196 3.860 -2.259 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.999 2.978 -3.188 1.00 0.00 H new ATOM 0 HE ARG A 13 4.237 4.626 -2.251 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.140 5.553 -3.641 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.155 7.194 -2.987 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.488 6.613 -0.803 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.665 7.789 -1.394 1.00 0.00 H new ATOM 267 N CYS A 14 4.031 4.389 2.625 1.00 0.00 N ATOM 268 CA CYS A 14 3.029 5.461 2.808 1.00 0.00 C ATOM 269 C CYS A 14 3.452 6.376 3.953 1.00 0.00 C ATOM 270 O CYS A 14 4.594 6.782 4.053 1.00 0.00 O ATOM 271 CB CYS A 14 1.734 4.719 3.143 1.00 0.00 C ATOM 272 SG CYS A 14 0.321 5.669 2.530 1.00 0.00 S ATOM 0 H CYS A 14 4.132 3.755 3.418 1.00 0.00 H new ATOM 0 HA CYS A 14 2.916 6.095 1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.743 3.727 2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.651 4.578 4.221 1.00 0.00 H new ATOM 277 N LYS A 15 2.536 6.701 4.806 1.00 0.00 N ATOM 278 CA LYS A 15 2.846 7.592 5.957 1.00 0.00 C ATOM 279 C LYS A 15 4.227 7.268 6.533 1.00 0.00 C ATOM 280 O LYS A 15 4.469 6.168 6.990 1.00 0.00 O ATOM 281 CB LYS A 15 1.754 7.302 6.986 1.00 0.00 C ATOM 282 CG LYS A 15 1.975 8.171 8.225 1.00 0.00 C ATOM 283 CD LYS A 15 1.497 9.596 7.942 1.00 0.00 C ATOM 284 CE LYS A 15 2.516 10.597 8.492 1.00 0.00 C ATOM 285 NZ LYS A 15 3.100 11.252 7.289 1.00 0.00 N ATOM 0 H LYS A 15 1.567 6.385 4.759 1.00 0.00 H new ATOM 0 HA LYS A 15 2.868 8.642 5.667 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.773 7.505 6.557 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.770 6.247 7.261 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.432 7.756 9.074 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.031 8.177 8.494 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.371 9.742 6.869 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.523 9.762 8.403 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.039 11.327 9.146 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.284 10.095 9.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.809 11.953 7.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.553 10.534 6.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.347 11.727 6.752 1.00 0.00 H new HETATM 299 N NH2 A 16 5.152 8.189 6.530 1.00 0.00 N TER 302 NH2 A 16