USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 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 GLY N :NH3+ -125:sc= 0.0634 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -173:sc= 0.977 (180deg=0.956) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= 0.917 (180deg=0.831) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.749 -7.131 4.293 1.00 0.00 N ATOM 2 CA GLY A 1 9.518 -6.504 3.761 1.00 0.00 C ATOM 3 C GLY A 1 8.517 -7.540 3.265 1.00 0.00 C ATOM 4 O GLY A 1 8.631 -8.725 3.584 1.00 0.00 O ATOM 0 H1 GLY A 1 10.916 -6.799 5.264 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.639 -8.165 4.294 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.558 -6.870 3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.055 -5.897 4.539 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.778 -5.831 2.944 1.00 0.00 H new ATOM 10 N LEU A 2 7.527 -7.099 2.481 1.00 0.00 N ATOM 11 CA LEU A 2 6.475 -7.930 1.868 1.00 0.00 C ATOM 12 C LEU A 2 6.295 -7.583 0.370 1.00 0.00 C ATOM 13 O LEU A 2 6.614 -6.456 -0.026 1.00 0.00 O ATOM 14 CB LEU A 2 5.146 -7.730 2.631 1.00 0.00 C ATOM 15 CG LEU A 2 5.129 -8.246 4.084 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.842 -7.807 4.782 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.210 -9.773 4.155 1.00 0.00 C ATOM 0 H LEU A 2 7.429 -6.112 2.244 1.00 0.00 H new ATOM 0 HA LEU A 2 6.774 -8.976 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.909 -6.666 2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.351 -8.230 2.077 1.00 0.00 H new ATOM 0 HG LEU A 2 6.004 -7.824 4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.840 -8.177 5.807 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.785 -6.719 4.788 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.982 -8.212 4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.195 -10.090 5.198 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.358 -10.207 3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.135 -10.110 3.687 1.00 0.00 H new ATOM 29 N PRO A 3 5.772 -8.500 -0.474 1.00 0.00 N ATOM 30 CA PRO A 3 5.515 -8.223 -1.892 1.00 0.00 C ATOM 31 C PRO A 3 4.460 -7.128 -2.112 1.00 0.00 C ATOM 32 O PRO A 3 3.544 -6.964 -1.302 1.00 0.00 O ATOM 33 CB PRO A 3 5.063 -9.554 -2.510 1.00 0.00 C ATOM 34 CG PRO A 3 5.591 -10.610 -1.542 1.00 0.00 C ATOM 35 CD PRO A 3 5.513 -9.906 -0.190 1.00 0.00 C ATOM 0 HA PRO A 3 6.419 -7.838 -2.364 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.978 -9.603 -2.601 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.474 -9.689 -3.511 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.984 -11.515 -1.561 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.612 -10.906 -1.785 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.533 -10.041 0.268 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.248 -10.309 0.506 1.00 0.00 H new ATOM 43 N ARG A 4 4.523 -6.429 -3.254 1.00 0.00 N ATOM 44 CA ARG A 4 3.594 -5.331 -3.608 1.00 0.00 C ATOM 45 C ARG A 4 2.123 -5.763 -3.623 1.00 0.00 C ATOM 46 O ARG A 4 1.267 -5.010 -3.166 1.00 0.00 O ATOM 47 CB ARG A 4 3.991 -4.715 -4.962 1.00 0.00 C ATOM 48 CG ARG A 4 5.314 -3.931 -4.880 1.00 0.00 C ATOM 49 CD ARG A 4 5.680 -3.241 -6.202 1.00 0.00 C ATOM 50 NE ARG A 4 5.961 -4.207 -7.286 1.00 0.00 N ATOM 51 CZ ARG A 4 6.170 -3.922 -8.560 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.157 -2.698 -9.010 1.00 0.00 N ATOM 53 NH2 ARG A 4 6.400 -4.873 -9.419 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.227 -6.607 -3.971 1.00 0.00 H new ATOM 0 HA ARG A 4 3.684 -4.580 -2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.085 -5.507 -5.705 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.197 -4.050 -5.303 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.238 -3.181 -4.093 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.117 -4.611 -4.596 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.862 -2.587 -6.505 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.554 -2.608 -6.048 1.00 0.00 H new ATOM 0 HE ARG A 4 5.997 -5.192 -7.024 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.981 -1.922 -8.372 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.323 -2.517 -10.000 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.420 -5.845 -9.111 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.560 -4.646 -10.400 1.00 0.00 H new ATOM 67 N LYS A 5 1.828 -6.993 -4.066 1.00 0.00 N ATOM 68 CA LYS A 5 0.476 -7.590 -4.054 1.00 0.00 C ATOM 69 C LYS A 5 -0.081 -7.752 -2.630 1.00 0.00 C ATOM 70 O LYS A 5 -1.255 -7.474 -2.388 1.00 0.00 O ATOM 71 CB LYS A 5 0.531 -8.933 -4.807 1.00 0.00 C ATOM 72 CG LYS A 5 -0.856 -9.577 -4.986 1.00 0.00 C ATOM 73 CD LYS A 5 -0.801 -10.930 -5.717 1.00 0.00 C ATOM 74 CE LYS A 5 -0.283 -10.867 -7.163 1.00 0.00 C ATOM 75 NZ LYS A 5 -1.213 -10.142 -8.070 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.535 -7.618 -4.452 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.216 -6.916 -4.559 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.982 -8.776 -5.787 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.178 -9.622 -4.264 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.314 -9.718 -4.007 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.498 -8.895 -5.543 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.164 -11.608 -5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.801 -11.363 -5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.689 -10.375 -7.176 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.133 -11.880 -7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.818 -10.127 -9.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.134 -10.625 -8.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.337 -9.166 -7.732 1.00 0.00 H new ATOM 89 N ILE A 6 0.772 -8.141 -1.680 1.00 0.00 N ATOM 90 CA ILE A 6 0.415 -8.308 -0.263 1.00 0.00 C ATOM 91 C ILE A 6 0.262 -6.932 0.400 1.00 0.00 C ATOM 92 O ILE A 6 -0.760 -6.670 1.033 1.00 0.00 O ATOM 93 CB ILE A 6 1.444 -9.227 0.442 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.209 -10.731 0.165 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.417 -9.049 1.969 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.259 -11.171 -1.304 1.00 0.00 C ATOM 0 H ILE A 6 1.750 -8.354 -1.874 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.550 -8.806 -0.172 1.00 0.00 H new ATOM 0 HB ILE A 6 2.405 -8.924 0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.956 -11.301 0.718 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.235 -11.005 0.570 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.153 -9.711 2.426 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.655 -8.015 2.219 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.424 -9.295 2.346 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.080 -12.244 -1.369 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.493 -10.641 -1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.240 -10.941 -1.719 1.00 0.00 H new ATOM 108 N LEU A 7 1.216 -6.016 0.192 1.00 0.00 N ATOM 109 CA LEU A 7 1.131 -4.635 0.691 1.00 0.00 C ATOM 110 C LEU A 7 -0.140 -3.929 0.194 1.00 0.00 C ATOM 111 O LEU A 7 -0.800 -3.236 0.964 1.00 0.00 O ATOM 112 CB LEU A 7 2.383 -3.848 0.260 1.00 0.00 C ATOM 113 CG LEU A 7 3.694 -4.280 0.942 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.861 -3.510 0.324 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.682 -4.000 2.448 1.00 0.00 C ATOM 0 H LEU A 7 2.071 -6.211 -0.328 1.00 0.00 H new ATOM 0 HA LEU A 7 1.081 -4.671 1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.503 -3.949 -0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.217 -2.790 0.465 1.00 0.00 H new ATOM 0 HG LEU A 7 3.801 -5.354 0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.792 -3.813 0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.916 -3.727 -0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.709 -2.441 0.470 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.627 -4.321 2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.548 -2.932 2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.862 -4.547 2.913 1.00 0.00 H new ATOM 127 N CYS A 8 -0.531 -4.165 -1.060 1.00 0.00 N ATOM 128 CA CYS A 8 -1.750 -3.628 -1.662 1.00 0.00 C ATOM 129 C CYS A 8 -3.032 -4.101 -0.946 1.00 0.00 C ATOM 130 O CYS A 8 -3.918 -3.286 -0.680 1.00 0.00 O ATOM 131 CB CYS A 8 -1.742 -4.007 -3.151 1.00 0.00 C ATOM 132 SG CYS A 8 -3.214 -3.565 -4.110 1.00 0.00 S ATOM 0 H CYS A 8 0.006 -4.750 -1.700 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.760 -2.544 -1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.877 -3.535 -3.618 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.597 -5.085 -3.227 1.00 0.00 H new ATOM 137 N ALA A 9 -3.119 -5.379 -0.551 1.00 0.00 N ATOM 138 CA ALA A 9 -4.284 -5.917 0.157 1.00 0.00 C ATOM 139 C ALA A 9 -4.472 -5.237 1.524 1.00 0.00 C ATOM 140 O ALA A 9 -5.586 -4.921 1.945 1.00 0.00 O ATOM 141 CB ALA A 9 -4.067 -7.426 0.341 1.00 0.00 C ATOM 0 H ALA A 9 -2.383 -6.066 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.185 -5.725 -0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.920 -7.855 0.866 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.966 -7.901 -0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.161 -7.595 0.922 1.00 0.00 H new ATOM 147 N ILE A 10 -3.350 -4.988 2.195 1.00 0.00 N ATOM 148 CA ILE A 10 -3.267 -4.454 3.554 1.00 0.00 C ATOM 149 C ILE A 10 -3.491 -2.935 3.547 1.00 0.00 C ATOM 150 O ILE A 10 -4.171 -2.406 4.424 1.00 0.00 O ATOM 151 CB ILE A 10 -1.908 -4.887 4.152 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.826 -6.436 4.167 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.712 -4.320 5.568 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.441 -7.003 4.480 1.00 0.00 C ATOM 0 H ILE A 10 -2.431 -5.161 1.788 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.055 -4.855 4.192 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.108 -4.486 3.529 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.533 -6.816 4.904 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.146 -6.812 3.195 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.747 -4.643 5.959 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.742 -3.231 5.531 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.507 -4.683 6.219 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.483 -8.092 4.468 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.271 -6.659 3.730 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.123 -6.663 5.465 1.00 0.00 H new ATOM 166 N ALA A 11 -3.008 -2.235 2.518 1.00 0.00 N ATOM 167 CA ALA A 11 -3.183 -0.796 2.349 1.00 0.00 C ATOM 168 C ALA A 11 -4.657 -0.391 2.165 1.00 0.00 C ATOM 169 O ALA A 11 -5.106 0.547 2.825 1.00 0.00 O ATOM 170 CB ALA A 11 -2.309 -0.352 1.176 1.00 0.00 C ATOM 0 H ALA A 11 -2.473 -2.665 1.764 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.869 -0.285 3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.420 0.722 1.026 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.266 -0.583 1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.617 -0.878 0.273 1.00 0.00 H new ATOM 176 N LYS A 12 -5.431 -1.131 1.353 1.00 0.00 N ATOM 177 CA LYS A 12 -6.903 -0.997 1.260 1.00 0.00 C ATOM 178 C LYS A 12 -7.579 -1.210 2.613 1.00 0.00 C ATOM 179 O LYS A 12 -8.416 -0.414 3.040 1.00 0.00 O ATOM 180 CB LYS A 12 -7.487 -2.044 0.283 1.00 0.00 C ATOM 181 CG LYS A 12 -7.034 -1.900 -1.169 1.00 0.00 C ATOM 182 CD LYS A 12 -7.579 -0.636 -1.840 1.00 0.00 C ATOM 183 CE LYS A 12 -6.708 -0.337 -3.051 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.030 -1.168 -4.242 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.052 -1.848 0.734 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.097 0.016 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.214 -3.039 0.635 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.575 -1.982 0.316 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.945 -1.883 -1.205 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.358 -2.774 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.616 -0.781 -2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.565 0.202 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.816 0.715 -3.314 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.663 -0.493 -2.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.325 -0.996 -4.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.016 -2.174 -3.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.975 -0.916 -4.596 1.00 0.00 H new ATOM 198 N LYS A 13 -7.184 -2.295 3.279 1.00 0.00 N ATOM 199 CA LYS A 13 -7.794 -2.793 4.528 1.00 0.00 C ATOM 200 C LYS A 13 -7.587 -1.841 5.716 1.00 0.00 C ATOM 201 O LYS A 13 -8.523 -1.616 6.485 1.00 0.00 O ATOM 202 CB LYS A 13 -7.267 -4.214 4.803 1.00 0.00 C ATOM 203 CG LYS A 13 -8.022 -4.924 5.939 1.00 0.00 C ATOM 204 CD LYS A 13 -7.511 -6.351 6.197 1.00 0.00 C ATOM 205 CE LYS A 13 -7.778 -7.290 5.011 1.00 0.00 C ATOM 206 NZ LYS A 13 -7.376 -8.689 5.318 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.407 -2.875 2.961 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.876 -2.835 4.399 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.348 -4.808 3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.208 -4.161 5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.926 -4.338 6.853 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.084 -4.962 5.695 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.440 -6.320 6.399 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.992 -6.751 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.837 -7.263 4.756 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.231 -6.937 4.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.571 -9.295 4.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.360 -8.718 5.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.916 -9.034 6.137 1.00 0.00 H new ATOM 220 N LYS A 14 -6.387 -1.260 5.852 1.00 0.00 N ATOM 221 CA LYS A 14 -6.018 -0.311 6.925 1.00 0.00 C ATOM 222 C LYS A 14 -6.205 1.168 6.544 1.00 0.00 C ATOM 223 O LYS A 14 -6.148 2.036 7.418 1.00 0.00 O ATOM 224 CB LYS A 14 -4.588 -0.609 7.428 1.00 0.00 C ATOM 225 CG LYS A 14 -4.457 -1.783 8.415 1.00 0.00 C ATOM 226 CD LYS A 14 -4.881 -3.157 7.873 1.00 0.00 C ATOM 227 CE LYS A 14 -4.455 -4.309 8.799 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.157 -4.281 10.111 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.621 -1.439 5.203 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.719 -0.471 7.744 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.954 -0.812 6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.197 0.289 7.906 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.419 -1.846 8.741 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.056 -1.560 9.298 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.964 -3.177 7.747 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.443 -3.306 6.886 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.655 -5.260 8.305 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.379 -4.257 8.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.833 -5.078 10.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.947 -3.387 10.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.183 -4.359 9.958 1.00 0.00 H new ATOM 242 N GLY A 15 -6.414 1.480 5.262 1.00 0.00 N ATOM 243 CA GLY A 15 -6.620 2.848 4.755 1.00 0.00 C ATOM 244 C GLY A 15 -5.309 3.629 4.593 1.00 0.00 C ATOM 245 O GLY A 15 -5.279 4.850 4.753 1.00 0.00 O ATOM 0 H GLY A 15 -6.446 0.774 4.526 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.130 2.800 3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.277 3.388 5.437 1.00 0.00 H new ATOM 249 N LYS A 16 -4.210 2.902 4.358 1.00 0.00 N ATOM 250 CA LYS A 16 -2.810 3.345 4.442 1.00 0.00 C ATOM 251 C LYS A 16 -2.106 3.463 3.075 1.00 0.00 C ATOM 252 O LYS A 16 -0.879 3.522 3.009 1.00 0.00 O ATOM 253 CB LYS A 16 -2.090 2.368 5.390 1.00 0.00 C ATOM 254 CG LYS A 16 -2.534 2.405 6.863 1.00 0.00 C ATOM 255 CD LYS A 16 -2.274 3.727 7.610 1.00 0.00 C ATOM 256 CE LYS A 16 -3.437 4.734 7.569 1.00 0.00 C ATOM 257 NZ LYS A 16 -4.611 4.292 8.372 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.278 1.921 4.085 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.777 4.363 4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.234 1.355 5.013 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.021 2.575 5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.602 2.189 6.906 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.025 1.602 7.396 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.046 3.500 8.651 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.388 4.199 7.185 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.090 5.698 7.941 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.746 4.884 6.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.285 5.079 8.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.075 3.492 7.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.294 3.996 9.317 1.00 0.00 H new ATOM 271 N CYS A 17 -2.863 3.472 1.978 1.00 0.00 N ATOM 272 CA CYS A 17 -2.343 3.483 0.614 1.00 0.00 C ATOM 273 C CYS A 17 -2.002 4.909 0.149 1.00 0.00 C ATOM 274 O CYS A 17 -2.875 5.781 0.095 1.00 0.00 O ATOM 275 CB CYS A 17 -3.377 2.828 -0.300 1.00 0.00 C ATOM 276 SG CYS A 17 -2.711 2.334 -1.895 1.00 0.00 S ATOM 0 H CYS A 17 -3.882 3.472 2.016 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.411 2.919 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.789 1.952 0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.202 3.522 -0.459 1.00 0.00 H new ATOM 281 N LYS A 18 -0.727 5.143 -0.178 1.00 0.00 N ATOM 282 CA LYS A 18 -0.168 6.464 -0.537 1.00 0.00 C ATOM 283 C LYS A 18 1.145 6.352 -1.317 1.00 0.00 C ATOM 284 O LYS A 18 1.712 5.263 -1.426 1.00 0.00 O ATOM 285 CB LYS A 18 0.007 7.315 0.743 1.00 0.00 C ATOM 286 CG LYS A 18 0.890 6.653 1.816 1.00 0.00 C ATOM 287 CD LYS A 18 1.079 7.577 3.026 1.00 0.00 C ATOM 288 CE LYS A 18 1.945 6.883 4.084 1.00 0.00 C ATOM 289 NZ LYS A 18 2.166 7.756 5.268 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.029 4.400 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.873 6.960 -1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.442 8.277 0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.975 7.518 1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.435 5.716 2.138 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.862 6.405 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.550 8.509 2.713 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.109 7.837 3.451 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.464 5.957 4.399 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.906 6.611 3.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.755 7.255 5.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.647 8.629 4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.250 7.995 5.699 1.00 0.00 H new ATOM 303 N GLY A 19 1.619 7.470 -1.870 1.00 0.00 N ATOM 304 CA GLY A 19 2.878 7.538 -2.625 1.00 0.00 C ATOM 305 C GLY A 19 2.894 6.566 -3.817 1.00 0.00 C ATOM 306 O GLY A 19 1.872 6.431 -4.502 1.00 0.00 O ATOM 0 H GLY A 19 1.136 8.366 -1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.029 8.555 -2.986 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.711 7.309 -1.960 1.00 0.00 H new ATOM 310 N PRO A 20 4.003 5.838 -4.057 1.00 0.00 N ATOM 311 CA PRO A 20 4.066 4.801 -5.087 1.00 0.00 C ATOM 312 C PRO A 20 2.999 3.710 -4.928 1.00 0.00 C ATOM 313 O PRO A 20 2.447 3.251 -5.925 1.00 0.00 O ATOM 314 CB PRO A 20 5.481 4.217 -4.996 1.00 0.00 C ATOM 315 CG PRO A 20 6.300 5.365 -4.408 1.00 0.00 C ATOM 316 CD PRO A 20 5.311 6.012 -3.441 1.00 0.00 C ATOM 0 HA PRO A 20 3.858 5.233 -6.066 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.511 3.334 -4.358 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.855 3.916 -5.974 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.193 5.006 -3.896 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.632 6.063 -5.177 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.351 5.537 -2.461 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.539 7.068 -3.293 1.00 0.00 H new ATOM 324 N LEU A 21 2.640 3.317 -3.697 1.00 0.00 N ATOM 325 CA LEU A 21 1.682 2.227 -3.466 1.00 0.00 C ATOM 326 C LEU A 21 0.269 2.570 -3.966 1.00 0.00 C ATOM 327 O LEU A 21 -0.409 1.700 -4.502 1.00 0.00 O ATOM 328 CB LEU A 21 1.702 1.824 -1.979 1.00 0.00 C ATOM 329 CG LEU A 21 0.916 0.539 -1.643 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.361 -0.680 -2.455 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.115 0.203 -0.166 1.00 0.00 C ATOM 0 H LEU A 21 3.001 3.741 -2.842 1.00 0.00 H new ATOM 0 HA LEU A 21 1.993 1.366 -4.057 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.738 1.691 -1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.295 2.646 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.126 0.745 -1.888 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.766 -1.546 -2.166 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.220 -0.481 -3.517 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.414 -0.882 -2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.562 -0.704 0.078 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.175 0.046 0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.750 1.027 0.447 1.00 0.00 H new ATOM 343 N LYS A 22 -0.145 3.840 -3.887 1.00 0.00 N ATOM 344 CA LYS A 22 -1.402 4.351 -4.472 1.00 0.00 C ATOM 345 C LYS A 22 -1.445 4.205 -5.994 1.00 0.00 C ATOM 346 O LYS A 22 -2.484 3.825 -6.533 1.00 0.00 O ATOM 347 CB LYS A 22 -1.628 5.799 -4.000 1.00 0.00 C ATOM 348 CG LYS A 22 -2.798 6.507 -4.702 1.00 0.00 C ATOM 349 CD LYS A 22 -3.154 7.821 -3.998 1.00 0.00 C ATOM 350 CE LYS A 22 -4.305 8.515 -4.735 1.00 0.00 C ATOM 351 NZ LYS A 22 -4.688 9.792 -4.079 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.392 4.561 -3.405 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.230 3.739 -4.114 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.810 5.796 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.716 6.372 -4.168 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.535 6.708 -5.740 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.668 5.851 -4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.439 7.624 -2.965 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.283 8.475 -3.969 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.012 8.710 -5.767 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.168 7.850 -4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.469 10.232 -4.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.992 9.603 -3.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.871 10.436 -4.069 1.00 0.00 H new ATOM 365 N LEU A 23 -0.319 4.432 -6.671 1.00 0.00 N ATOM 366 CA LEU A 23 -0.182 4.217 -8.119 1.00 0.00 C ATOM 367 C LEU A 23 -0.168 2.720 -8.491 1.00 0.00 C ATOM 368 O LEU A 23 -0.808 2.322 -9.464 1.00 0.00 O ATOM 369 CB LEU A 23 1.076 4.964 -8.606 1.00 0.00 C ATOM 370 CG LEU A 23 1.345 4.875 -10.122 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.213 5.476 -10.958 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.634 5.627 -10.455 1.00 0.00 C ATOM 0 H LEU A 23 0.534 4.774 -6.229 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.055 4.623 -8.630 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.985 6.015 -8.330 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.942 4.569 -8.075 1.00 0.00 H new ATOM 0 HG LEU A 23 1.425 3.816 -10.368 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.455 5.386 -12.017 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.715 4.942 -10.752 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.091 6.528 -10.702 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.825 5.565 -11.526 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.531 6.673 -10.165 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.467 5.180 -9.911 1.00 0.00 H new ATOM 384 N VAL A 24 0.512 1.882 -7.699 1.00 0.00 N ATOM 385 CA VAL A 24 0.626 0.421 -7.904 1.00 0.00 C ATOM 386 C VAL A 24 -0.706 -0.304 -7.658 1.00 0.00 C ATOM 387 O VAL A 24 -1.108 -1.164 -8.442 1.00 0.00 O ATOM 388 CB VAL A 24 1.725 -0.145 -6.976 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.811 -1.677 -6.965 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.112 0.376 -7.376 1.00 0.00 C ATOM 0 H VAL A 24 1.015 2.205 -6.872 1.00 0.00 H new ATOM 0 HA VAL A 24 0.896 0.248 -8.946 1.00 0.00 H new ATOM 0 HB VAL A 24 1.435 0.196 -5.982 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.606 -1.992 -6.289 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.862 -2.092 -6.626 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.026 -2.037 -7.971 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.864 -0.039 -6.705 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.333 0.074 -8.400 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.126 1.464 -7.307 1.00 0.00 H new ATOM 400 N CYS A 25 -1.392 0.048 -6.569 1.00 0.00 N ATOM 401 CA CYS A 25 -2.581 -0.630 -6.042 1.00 0.00 C ATOM 402 C CYS A 25 -3.912 0.031 -6.465 1.00 0.00 C ATOM 403 O CYS A 25 -4.994 -0.489 -6.168 1.00 0.00 O ATOM 404 CB CYS A 25 -2.401 -0.660 -4.522 1.00 0.00 C ATOM 405 SG CYS A 25 -3.574 -1.644 -3.563 1.00 0.00 S ATOM 0 H CYS A 25 -1.122 0.852 -6.002 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.658 -1.635 -6.457 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.398 -1.030 -4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.446 0.366 -4.158 1.00 0.00 H new ATOM 410 N LYS A 26 -3.832 1.177 -7.154 1.00 0.00 N ATOM 411 CA LYS A 26 -4.952 2.004 -7.651 1.00 0.00 C ATOM 412 C LYS A 26 -5.946 2.356 -6.545 1.00 0.00 C ATOM 413 O LYS A 26 -7.091 1.895 -6.510 1.00 0.00 O ATOM 414 CB LYS A 26 -5.565 1.386 -8.922 1.00 0.00 C ATOM 415 CG LYS A 26 -4.589 1.532 -10.100 1.00 0.00 C ATOM 416 CD LYS A 26 -4.657 2.924 -10.751 1.00 0.00 C ATOM 417 CE LYS A 26 -3.414 3.143 -11.616 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.496 4.413 -12.386 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.928 1.582 -7.397 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.566 2.974 -7.963 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.789 0.333 -8.753 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.508 1.879 -9.157 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.573 1.347 -9.751 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.812 0.773 -10.849 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.557 3.009 -11.360 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.719 3.694 -9.982 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.528 3.159 -10.982 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.298 2.306 -12.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.636 4.527 -12.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.328 4.388 -13.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.581 5.213 -11.727 1.00 0.00 H new ATOM 432 N CYS A 27 -5.435 3.159 -5.616 1.00 0.00 N ATOM 433 CA CYS A 27 -6.125 3.618 -4.400 1.00 0.00 C ATOM 434 C CYS A 27 -6.806 4.998 -4.560 1.00 0.00 C ATOM 435 O CYS A 27 -6.418 5.779 -5.460 1.00 0.00 O ATOM 436 CB CYS A 27 -5.140 3.564 -3.223 1.00 0.00 C ATOM 437 SG CYS A 27 -4.387 1.938 -2.961 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.738 5.290 -3.776 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.487 3.528 -5.687 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.956 2.942 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.350 4.295 -3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.661 3.862 -2.313 1.00 0.00 H new TER 443 CYS A 27