USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) 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 1.499 7.022 -6.576 1.00 0.00 N ATOM 2 CA ILE A 1 0.976 7.418 -5.236 1.00 0.00 C ATOM 3 C ILE A 1 0.853 6.201 -4.338 1.00 0.00 C ATOM 4 O ILE A 1 1.094 5.076 -4.726 1.00 0.00 O ATOM 5 CB ILE A 1 -0.393 8.056 -5.514 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.201 9.549 -5.759 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.372 7.871 -4.348 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.615 9.897 -7.190 1.00 0.00 C ATOM 0 H1 ILE A 1 1.578 7.865 -7.181 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.436 6.584 -6.467 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.848 6.341 -7.015 1.00 0.00 H new ATOM 0 HA ILE A 1 1.638 8.112 -4.717 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.817 7.560 -6.387 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.796 10.123 -5.049 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.841 9.823 -5.596 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.325 8.340 -4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.527 6.807 -4.168 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.961 8.334 -3.451 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.476 10.965 -7.360 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.001 9.335 -7.893 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.664 9.640 -7.338 1.00 0.00 H new ATOM 22 N CYS A 2 0.482 6.449 -3.136 1.00 0.00 N ATOM 23 CA CYS A 2 0.325 5.354 -2.138 1.00 0.00 C ATOM 24 C CYS A 2 -1.132 4.916 -2.027 1.00 0.00 C ATOM 25 O CYS A 2 -2.045 5.628 -2.398 1.00 0.00 O ATOM 26 CB CYS A 2 0.796 5.950 -0.816 1.00 0.00 C ATOM 27 SG CYS A 2 0.440 4.788 0.525 1.00 0.00 S ATOM 0 H CYS A 2 0.273 7.382 -2.781 1.00 0.00 H new ATOM 0 HA CYS A 2 0.895 4.470 -2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.865 6.158 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.294 6.900 -0.633 1.00 0.00 H new ATOM 32 N LEU A 3 -1.342 3.744 -1.511 1.00 0.00 N ATOM 33 CA LEU A 3 -2.730 3.222 -1.354 1.00 0.00 C ATOM 34 C LEU A 3 -2.897 2.544 0.004 1.00 0.00 C ATOM 35 O LEU A 3 -2.060 1.776 0.435 1.00 0.00 O ATOM 36 CB LEU A 3 -2.906 2.213 -2.481 1.00 0.00 C ATOM 37 CG LEU A 3 -1.877 1.102 -2.327 1.00 0.00 C ATOM 38 CD1 LEU A 3 -2.579 -0.183 -1.895 1.00 0.00 C ATOM 39 CD2 LEU A 3 -1.184 0.885 -3.667 1.00 0.00 C ATOM 0 H LEU A 3 -0.607 3.115 -1.187 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.473 4.018 -1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.913 1.797 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.786 2.704 -3.447 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.140 1.377 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.844 -0.980 -1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.083 -0.020 -0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.312 -0.468 -2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.444 0.091 -3.569 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.923 0.603 -4.417 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.689 1.806 -3.974 1.00 0.00 H new ATOM 51 N LYS A 4 -3.987 2.802 0.670 1.00 0.00 N ATOM 52 CA LYS A 4 -4.228 2.157 1.980 1.00 0.00 C ATOM 53 C LYS A 4 -5.213 1.019 1.787 1.00 0.00 C ATOM 54 O LYS A 4 -5.790 0.494 2.719 1.00 0.00 O ATOM 55 CB LYS A 4 -4.810 3.248 2.880 1.00 0.00 C ATOM 56 CG LYS A 4 -3.690 4.179 3.349 1.00 0.00 C ATOM 57 CD LYS A 4 -3.127 3.671 4.678 1.00 0.00 C ATOM 58 CE LYS A 4 -1.600 3.634 4.606 1.00 0.00 C ATOM 59 NZ LYS A 4 -1.183 2.758 5.737 1.00 0.00 N ATOM 0 H LYS A 4 -4.722 3.436 0.358 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.323 1.740 2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.566 3.816 2.337 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.306 2.798 3.740 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.900 4.221 2.599 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.071 5.193 3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.447 4.321 5.493 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.516 2.675 4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.259 3.235 3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.176 4.633 4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.146 2.683 5.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.515 3.167 6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.596 1.812 5.614 1.00 0.00 H new ATOM 73 N LYS A 5 -5.399 0.647 0.562 1.00 0.00 N ATOM 74 CA LYS A 5 -6.338 -0.454 0.236 1.00 0.00 C ATOM 75 C LYS A 5 -5.567 -1.713 -0.161 1.00 0.00 C ATOM 76 O LYS A 5 -4.353 -1.732 -0.180 1.00 0.00 O ATOM 77 CB LYS A 5 -7.162 0.062 -0.942 1.00 0.00 C ATOM 78 CG LYS A 5 -6.254 0.240 -2.158 1.00 0.00 C ATOM 79 CD LYS A 5 -7.077 0.763 -3.337 1.00 0.00 C ATOM 80 CE LYS A 5 -7.490 2.212 -3.069 1.00 0.00 C ATOM 81 NZ LYS A 5 -8.370 2.576 -4.214 1.00 0.00 N ATOM 0 H LYS A 5 -4.933 1.065 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.965 -0.723 1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.964 -0.639 -1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.632 1.011 -0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.449 0.937 -1.925 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.788 -0.710 -2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.494 0.704 -4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.961 0.142 -3.481 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.018 2.303 -2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.621 2.867 -3.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.695 3.558 -4.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.838 2.486 -5.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.192 1.939 -4.236 1.00 0.00 H new ATOM 95 N TRP A 6 -6.275 -2.761 -0.469 1.00 0.00 N ATOM 96 CA TRP A 6 -5.608 -4.038 -0.865 1.00 0.00 C ATOM 97 C TRP A 6 -4.792 -4.590 0.304 1.00 0.00 C ATOM 98 O TRP A 6 -3.671 -4.182 0.533 1.00 0.00 O ATOM 99 CB TRP A 6 -4.694 -3.682 -2.042 1.00 0.00 C ATOM 100 CG TRP A 6 -5.476 -2.951 -3.089 1.00 0.00 C ATOM 101 CD1 TRP A 6 -6.821 -2.996 -3.232 1.00 0.00 C ATOM 102 CD2 TRP A 6 -4.982 -2.074 -4.143 1.00 0.00 C ATOM 103 NE1 TRP A 6 -7.183 -2.198 -4.303 1.00 0.00 N ATOM 104 CE2 TRP A 6 -6.085 -1.609 -4.897 1.00 0.00 C ATOM 105 CE3 TRP A 6 -3.696 -1.638 -4.513 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -5.919 -0.744 -5.980 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -3.526 -0.769 -5.602 1.00 0.00 C ATOM 108 CH2 TRP A 6 -4.635 -0.323 -6.334 1.00 0.00 C ATOM 0 H TRP A 6 -7.295 -2.792 -0.464 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.331 -4.805 -1.141 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.865 -3.064 -1.697 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.261 -4.588 -2.465 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.500 -3.562 -2.612 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.144 -2.062 -4.616 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.834 -1.974 -3.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.777 -0.403 -6.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.534 -0.442 -5.878 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.497 0.346 -7.171 1.00 0.00 H new ATOM 119 N PRO A 7 -5.396 -5.509 1.006 1.00 0.00 N ATOM 120 CA PRO A 7 -4.734 -6.143 2.174 1.00 0.00 C ATOM 121 C PRO A 7 -3.600 -7.070 1.725 1.00 0.00 C ATOM 122 O PRO A 7 -2.923 -7.670 2.536 1.00 0.00 O ATOM 123 CB PRO A 7 -5.861 -6.934 2.833 1.00 0.00 C ATOM 124 CG PRO A 7 -6.844 -7.194 1.738 1.00 0.00 C ATOM 125 CD PRO A 7 -6.744 -6.037 0.779 1.00 0.00 C ATOM 0 HA PRO A 7 -4.273 -5.420 2.847 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.491 -7.866 3.261 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.317 -6.369 3.646 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.621 -8.134 1.234 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.855 -7.278 2.138 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.878 -6.360 -0.253 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.507 -5.285 0.979 1.00 0.00 H new ATOM 133 N TRP A 8 -3.378 -7.188 0.444 1.00 0.00 N ATOM 134 CA TRP A 8 -2.279 -8.070 -0.037 1.00 0.00 C ATOM 135 C TRP A 8 -1.263 -7.256 -0.838 1.00 0.00 C ATOM 136 O TRP A 8 -0.814 -7.666 -1.889 1.00 0.00 O ATOM 137 CB TRP A 8 -2.947 -9.111 -0.933 1.00 0.00 C ATOM 138 CG TRP A 8 -3.820 -8.418 -1.920 1.00 0.00 C ATOM 139 CD1 TRP A 8 -5.094 -8.050 -1.684 1.00 0.00 C ATOM 140 CD2 TRP A 8 -3.512 -7.997 -3.280 1.00 0.00 C ATOM 141 NE1 TRP A 8 -5.598 -7.431 -2.814 1.00 0.00 N ATOM 142 CE2 TRP A 8 -4.659 -7.374 -3.826 1.00 0.00 C ATOM 143 CE3 TRP A 8 -2.363 -8.095 -4.086 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -4.666 -6.865 -5.126 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -2.367 -7.584 -5.394 1.00 0.00 C ATOM 146 CH2 TRP A 8 -3.517 -6.970 -5.913 1.00 0.00 C ATOM 0 H TRP A 8 -3.908 -6.714 -0.287 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.743 -8.535 0.790 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.191 -9.702 -1.450 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.536 -9.803 -0.331 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.634 -8.212 -0.763 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.546 -7.062 -2.891 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.473 -8.566 -3.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.554 -6.393 -5.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.480 -7.664 -6.004 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.514 -6.579 -6.920 1.00 0.00 H new ATOM 157 N TRP A 9 -0.902 -6.104 -0.350 1.00 0.00 N ATOM 158 CA TRP A 9 0.076 -5.260 -1.081 1.00 0.00 C ATOM 159 C TRP A 9 1.501 -5.613 -0.638 1.00 0.00 C ATOM 160 O TRP A 9 1.824 -5.531 0.530 1.00 0.00 O ATOM 161 CB TRP A 9 -0.287 -3.839 -0.670 1.00 0.00 C ATOM 162 CG TRP A 9 0.293 -2.869 -1.641 1.00 0.00 C ATOM 163 CD1 TRP A 9 1.237 -1.942 -1.362 1.00 0.00 C ATOM 164 CD2 TRP A 9 -0.028 -2.719 -3.044 1.00 0.00 C ATOM 165 NE1 TRP A 9 1.516 -1.232 -2.518 1.00 0.00 N ATOM 166 CE2 TRP A 9 0.758 -1.678 -3.584 1.00 0.00 C ATOM 167 CE3 TRP A 9 -0.921 -3.388 -3.888 1.00 0.00 C ATOM 168 CZ2 TRP A 9 0.659 -1.311 -4.927 1.00 0.00 C ATOM 169 CZ3 TRP A 9 -1.028 -3.026 -5.241 1.00 0.00 C ATOM 170 CH2 TRP A 9 -0.239 -1.988 -5.760 1.00 0.00 C ATOM 0 H TRP A 9 -1.244 -5.711 0.527 1.00 0.00 H new ATOM 0 HA TRP A 9 0.043 -5.398 -2.162 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.371 -3.727 -0.633 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.089 -3.633 0.332 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.697 -1.782 -0.398 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.196 -0.474 -2.575 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.532 -4.188 -3.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.270 -0.512 -5.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.720 -3.549 -5.884 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.325 -1.712 -6.801 1.00 0.00 H new ATOM 181 N PRO A 10 2.304 -6.004 -1.591 1.00 0.00 N ATOM 182 CA PRO A 10 3.709 -6.385 -1.295 1.00 0.00 C ATOM 183 C PRO A 10 4.540 -5.150 -0.939 1.00 0.00 C ATOM 184 O PRO A 10 5.244 -5.129 0.052 1.00 0.00 O ATOM 185 CB PRO A 10 4.190 -7.011 -2.602 1.00 0.00 C ATOM 186 CG PRO A 10 3.318 -6.413 -3.660 1.00 0.00 C ATOM 187 CD PRO A 10 1.987 -6.127 -3.018 1.00 0.00 C ATOM 0 HA PRO A 10 3.800 -7.061 -0.444 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.241 -6.787 -2.784 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.095 -8.097 -2.579 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.761 -5.499 -4.055 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.203 -7.099 -4.499 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.543 -5.212 -3.409 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.274 -6.931 -3.201 1.00 0.00 H new ATOM 195 N TRP A 11 4.469 -4.121 -1.737 1.00 0.00 N ATOM 196 CA TRP A 11 5.260 -2.891 -1.441 1.00 0.00 C ATOM 197 C TRP A 11 4.574 -2.065 -0.360 1.00 0.00 C ATOM 198 O TRP A 11 3.581 -2.461 0.216 1.00 0.00 O ATOM 199 CB TRP A 11 5.316 -2.101 -2.751 1.00 0.00 C ATOM 200 CG TRP A 11 5.481 -3.038 -3.905 1.00 0.00 C ATOM 201 CD1 TRP A 11 6.490 -3.925 -4.036 1.00 0.00 C ATOM 202 CD2 TRP A 11 4.639 -3.198 -5.083 1.00 0.00 C ATOM 203 NE1 TRP A 11 6.324 -4.622 -5.219 1.00 0.00 N ATOM 204 CE2 TRP A 11 5.197 -4.209 -5.901 1.00 0.00 C ATOM 205 CE3 TRP A 11 3.457 -2.571 -5.518 1.00 0.00 C ATOM 206 CZ2 TRP A 11 4.604 -4.586 -7.106 1.00 0.00 C ATOM 207 CZ3 TRP A 11 2.857 -2.948 -6.732 1.00 0.00 C ATOM 208 CH2 TRP A 11 3.429 -3.953 -7.524 1.00 0.00 C ATOM 0 H TRP A 11 3.898 -4.077 -2.581 1.00 0.00 H new ATOM 0 HA TRP A 11 6.257 -3.138 -1.077 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.403 -1.517 -2.873 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.145 -1.394 -2.724 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.296 -4.067 -3.331 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.957 -5.352 -5.547 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.008 -1.795 -4.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.049 -5.361 -7.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.950 -2.460 -7.056 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.963 -4.238 -8.456 1.00 0.00 H new ATOM 219 N ARG A 12 5.115 -0.920 -0.087 1.00 0.00 N ATOM 220 CA ARG A 12 4.526 -0.033 0.960 1.00 0.00 C ATOM 221 C ARG A 12 5.334 1.264 1.068 1.00 0.00 C ATOM 222 O ARG A 12 5.761 1.820 0.074 1.00 0.00 O ATOM 223 CB ARG A 12 4.626 -0.834 2.259 1.00 0.00 C ATOM 224 CG ARG A 12 6.096 -0.948 2.673 1.00 0.00 C ATOM 225 CD ARG A 12 6.480 -2.424 2.793 1.00 0.00 C ATOM 226 NE ARG A 12 6.073 -2.817 4.170 1.00 0.00 N ATOM 227 CZ ARG A 12 6.302 -4.029 4.596 1.00 0.00 C ATOM 228 NH1 ARG A 12 7.323 -4.699 4.137 1.00 0.00 N ATOM 229 NH2 ARG A 12 5.509 -4.572 5.479 1.00 0.00 N ATOM 0 H ARG A 12 5.948 -0.550 -0.545 1.00 0.00 H new ATOM 0 HA ARG A 12 3.498 0.249 0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.052 -0.345 3.046 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.197 -1.827 2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.731 -0.455 1.937 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.257 -0.441 3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.968 -3.027 2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.550 -2.567 2.642 1.00 0.00 H new ATOM 0 HE ARG A 12 5.616 -2.139 4.780 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.942 -4.275 3.446 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.503 -5.646 4.470 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.710 -4.049 5.837 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.689 -5.519 5.812 1.00 0.00 H new ATOM 243 N ARG A 13 5.536 1.753 2.269 1.00 0.00 N ATOM 244 CA ARG A 13 6.307 3.017 2.469 1.00 0.00 C ATOM 245 C ARG A 13 5.411 4.207 2.175 1.00 0.00 C ATOM 246 O ARG A 13 5.635 4.976 1.261 1.00 0.00 O ATOM 247 CB ARG A 13 7.498 2.960 1.507 1.00 0.00 C ATOM 248 CG ARG A 13 8.734 3.558 2.183 1.00 0.00 C ATOM 249 CD ARG A 13 9.856 3.709 1.153 1.00 0.00 C ATOM 250 NE ARG A 13 10.744 4.771 1.702 1.00 0.00 N ATOM 251 CZ ARG A 13 11.366 4.582 2.833 1.00 0.00 C ATOM 252 NH1 ARG A 13 12.449 3.852 2.869 1.00 0.00 N ATOM 253 NH2 ARG A 13 10.908 5.123 3.927 1.00 0.00 N ATOM 0 H ARG A 13 5.194 1.323 3.128 1.00 0.00 H new ATOM 0 HA ARG A 13 6.660 3.124 3.495 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.694 1.928 1.216 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.268 3.510 0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.491 4.528 2.617 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.061 2.916 3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.397 2.772 1.019 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.460 3.991 0.177 1.00 0.00 H new ATOM 0 HE ARG A 13 10.866 5.647 1.193 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.808 3.430 2.013 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.935 3.704 3.753 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.063 5.694 3.899 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.394 4.975 4.811 1.00 0.00 H new ATOM 267 N CYS A 14 4.396 4.351 2.965 1.00 0.00 N ATOM 268 CA CYS A 14 3.449 5.476 2.785 1.00 0.00 C ATOM 269 C CYS A 14 3.774 6.590 3.775 1.00 0.00 C ATOM 270 O CYS A 14 4.908 7.001 3.920 1.00 0.00 O ATOM 271 CB CYS A 14 2.073 4.873 3.067 1.00 0.00 C ATOM 272 SG CYS A 14 0.805 5.840 2.210 1.00 0.00 S ATOM 0 H CYS A 14 4.177 3.727 3.742 1.00 0.00 H new ATOM 0 HA CYS A 14 3.499 5.917 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.043 3.836 2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.879 4.868 4.140 1.00 0.00 H new ATOM 277 N LYS A 15 2.781 7.081 4.445 1.00 0.00 N ATOM 278 CA LYS A 15 2.996 8.175 5.432 1.00 0.00 C ATOM 279 C LYS A 15 4.296 7.950 6.207 1.00 0.00 C ATOM 280 O LYS A 15 4.347 7.147 7.118 1.00 0.00 O ATOM 281 CB LYS A 15 1.793 8.107 6.375 1.00 0.00 C ATOM 282 CG LYS A 15 1.967 9.135 7.495 1.00 0.00 C ATOM 283 CD LYS A 15 0.626 9.815 7.779 1.00 0.00 C ATOM 284 CE LYS A 15 0.860 11.074 8.617 1.00 0.00 C ATOM 285 NZ LYS A 15 -0.282 11.972 8.289 1.00 0.00 N ATOM 0 H LYS A 15 1.814 6.770 4.353 1.00 0.00 H new ATOM 0 HA LYS A 15 3.081 9.148 4.949 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.873 8.305 5.824 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.703 7.106 6.796 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.337 8.647 8.397 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.710 9.879 7.208 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.132 10.075 6.843 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.036 9.130 8.309 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.886 10.841 9.681 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.813 11.541 8.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.192 12.858 8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.277 12.182 7.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.176 11.504 8.541 1.00 0.00 H new HETATM 299 N NH2 A 16 5.360 8.631 5.881 1.00 0.00 N TER 302 NH2 A 16