USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=1 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+ -114:sc= 0.0818 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) 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 11.240 -8.551 2.282 1.00 0.00 N ATOM 2 CA GLY A 1 9.924 -7.905 2.488 1.00 0.00 C ATOM 3 C GLY A 1 8.808 -8.633 1.750 1.00 0.00 C ATOM 4 O GLY A 1 9.065 -9.488 0.900 1.00 0.00 O ATOM 0 H1 GLY A 1 11.580 -8.941 3.184 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.145 -9.319 1.587 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.921 -7.848 1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.696 -7.878 3.554 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.970 -6.871 2.146 1.00 0.00 H new ATOM 10 N LEU A 2 7.551 -8.299 2.067 1.00 0.00 N ATOM 11 CA LEU A 2 6.357 -8.867 1.419 1.00 0.00 C ATOM 12 C LEU A 2 6.130 -8.277 0.005 1.00 0.00 C ATOM 13 O LEU A 2 6.532 -7.134 -0.242 1.00 0.00 O ATOM 14 CB LEU A 2 5.122 -8.639 2.315 1.00 0.00 C ATOM 15 CG LEU A 2 5.172 -9.333 3.691 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.979 -8.896 4.542 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.138 -10.858 3.571 1.00 0.00 C ATOM 0 H LEU A 2 7.329 -7.616 2.792 1.00 0.00 H new ATOM 0 HA LEU A 2 6.516 -9.938 1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.999 -7.567 2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.237 -8.987 1.782 1.00 0.00 H new ATOM 0 HG LEU A 2 6.112 -9.039 4.158 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.023 -9.391 5.512 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.010 -7.816 4.685 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.052 -9.169 4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.175 -11.302 4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.219 -11.163 3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.996 -11.196 2.990 1.00 0.00 H new ATOM 29 N PRO A 3 5.465 -9.001 -0.921 1.00 0.00 N ATOM 30 CA PRO A 3 5.130 -8.484 -2.252 1.00 0.00 C ATOM 31 C PRO A 3 4.188 -7.272 -2.207 1.00 0.00 C ATOM 32 O PRO A 3 3.347 -7.159 -1.310 1.00 0.00 O ATOM 33 CB PRO A 3 4.487 -9.649 -3.015 1.00 0.00 C ATOM 34 CG PRO A 3 4.972 -10.891 -2.269 1.00 0.00 C ATOM 35 CD PRO A 3 5.085 -10.405 -0.827 1.00 0.00 C ATOM 0 HA PRO A 3 6.032 -8.122 -2.745 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.399 -9.579 -3.008 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.799 -9.663 -4.059 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.268 -11.718 -2.362 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.930 -11.243 -2.652 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.139 -10.522 -0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.831 -10.978 -0.276 1.00 0.00 H new ATOM 43 N ARG A 4 4.254 -6.395 -3.218 1.00 0.00 N ATOM 44 CA ARG A 4 3.434 -5.163 -3.291 1.00 0.00 C ATOM 45 C ARG A 4 1.925 -5.442 -3.322 1.00 0.00 C ATOM 46 O ARG A 4 1.157 -4.678 -2.742 1.00 0.00 O ATOM 47 CB ARG A 4 3.861 -4.301 -4.493 1.00 0.00 C ATOM 48 CG ARG A 4 5.302 -3.777 -4.348 1.00 0.00 C ATOM 49 CD ARG A 4 5.782 -2.864 -5.486 1.00 0.00 C ATOM 50 NE ARG A 4 5.721 -3.518 -6.810 1.00 0.00 N ATOM 51 CZ ARG A 4 6.090 -2.989 -7.965 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.583 -1.786 -8.053 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 5.969 -3.668 -9.069 1.00 0.00 N ATOM 0 H ARG A 4 4.879 -6.515 -4.015 1.00 0.00 H new ATOM 0 HA ARG A 4 3.620 -4.608 -2.371 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.780 -4.889 -5.407 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.178 -3.458 -4.595 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.380 -3.231 -3.408 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.977 -4.630 -4.279 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.171 -1.961 -5.503 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.807 -2.552 -5.287 1.00 0.00 H new ATOM 0 HE ARG A 4 5.359 -4.471 -6.836 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.696 -1.218 -7.213 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.856 -1.412 -8.962 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.588 -4.614 -9.047 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.255 -3.254 -9.956 1.00 0.00 H new ATOM 67 N LYS A 5 1.502 -6.569 -3.908 1.00 0.00 N ATOM 68 CA LYS A 5 0.105 -7.052 -3.893 1.00 0.00 C ATOM 69 C LYS A 5 -0.384 -7.371 -2.472 1.00 0.00 C ATOM 70 O LYS A 5 -1.496 -6.996 -2.103 1.00 0.00 O ATOM 71 CB LYS A 5 0.000 -8.273 -4.828 1.00 0.00 C ATOM 72 CG LYS A 5 -1.447 -8.766 -5.005 1.00 0.00 C ATOM 73 CD LYS A 5 -1.551 -10.015 -5.900 1.00 0.00 C ATOM 74 CE LYS A 5 -1.086 -9.815 -7.353 1.00 0.00 C ATOM 75 NZ LYS A 5 -1.980 -8.902 -8.116 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.131 -7.188 -4.419 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.552 -6.261 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.413 -8.015 -5.803 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.609 -9.084 -4.429 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.871 -8.991 -4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.048 -7.965 -5.436 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.961 -10.814 -5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.588 -10.351 -5.909 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.073 -9.412 -7.355 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.045 -10.782 -7.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.624 -8.800 -9.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.942 -9.297 -8.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.000 -7.970 -7.655 1.00 0.00 H new ATOM 89 N ILE A 6 0.464 -8.003 -1.657 1.00 0.00 N ATOM 90 CA ILE A 6 0.171 -8.340 -0.254 1.00 0.00 C ATOM 91 C ILE A 6 0.195 -7.069 0.607 1.00 0.00 C ATOM 92 O ILE A 6 -0.734 -6.835 1.378 1.00 0.00 O ATOM 93 CB ILE A 6 1.140 -9.441 0.250 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.728 -10.862 -0.206 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.226 -9.475 1.786 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.642 -11.093 -1.719 1.00 0.00 C ATOM 0 H ILE A 6 1.392 -8.302 -1.956 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.834 -8.755 -0.174 1.00 0.00 H new ATOM 0 HB ILE A 6 2.103 -9.176 -0.187 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.441 -11.574 0.209 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.244 -11.093 0.231 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.916 -10.261 2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.585 -8.513 2.152 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.238 -9.675 2.201 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.345 -12.124 -1.913 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.096 -10.416 -2.149 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.615 -10.904 -2.172 1.00 0.00 H new ATOM 108 N LEU A 7 1.189 -6.193 0.424 1.00 0.00 N ATOM 109 CA LEU A 7 1.244 -4.892 1.105 1.00 0.00 C ATOM 110 C LEU A 7 0.029 -4.011 0.765 1.00 0.00 C ATOM 111 O LEU A 7 -0.465 -3.292 1.629 1.00 0.00 O ATOM 112 CB LEU A 7 2.557 -4.171 0.748 1.00 0.00 C ATOM 113 CG LEU A 7 3.836 -4.842 1.284 1.00 0.00 C ATOM 114 CD1 LEU A 7 5.061 -4.101 0.748 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.900 -4.826 2.815 1.00 0.00 C ATOM 0 H LEU A 7 1.978 -6.364 -0.199 1.00 0.00 H new ATOM 0 HA LEU A 7 1.214 -5.074 2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.630 -4.099 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.511 -3.152 1.133 1.00 0.00 H new ATOM 0 HG LEU A 7 3.822 -5.879 0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.967 -4.574 1.126 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.060 -4.137 -0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.030 -3.062 1.076 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.819 -5.310 3.146 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.885 -3.795 3.169 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.042 -5.361 3.221 1.00 0.00 H new ATOM 127 N CYS A 8 -0.515 -4.117 -0.450 1.00 0.00 N ATOM 128 CA CYS A 8 -1.754 -3.436 -0.834 1.00 0.00 C ATOM 129 C CYS A 8 -3.007 -4.016 -0.155 1.00 0.00 C ATOM 130 O CYS A 8 -3.955 -3.277 0.118 1.00 0.00 O ATOM 131 CB CYS A 8 -1.893 -3.453 -2.357 1.00 0.00 C ATOM 132 SG CYS A 8 -3.267 -2.427 -2.930 1.00 0.00 S ATOM 0 H CYS A 8 -0.107 -4.679 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.682 -2.407 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.966 -3.100 -2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.042 -4.478 -2.695 1.00 0.00 H new ATOM 137 N ALA A 9 -3.015 -5.311 0.181 1.00 0.00 N ATOM 138 CA ALA A 9 -4.122 -5.916 0.924 1.00 0.00 C ATOM 139 C ALA A 9 -4.173 -5.352 2.354 1.00 0.00 C ATOM 140 O ALA A 9 -5.248 -5.013 2.847 1.00 0.00 O ATOM 141 CB ALA A 9 -3.988 -7.444 0.897 1.00 0.00 C ATOM 0 H ALA A 9 -2.264 -5.961 -0.052 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.071 -5.663 0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.813 -7.891 1.451 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.012 -7.793 -0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.043 -7.735 1.356 1.00 0.00 H new ATOM 147 N ILE A 10 -3.006 -5.143 2.976 1.00 0.00 N ATOM 148 CA ILE A 10 -2.872 -4.396 4.235 1.00 0.00 C ATOM 149 C ILE A 10 -3.331 -2.947 4.042 1.00 0.00 C ATOM 150 O ILE A 10 -4.204 -2.480 4.772 1.00 0.00 O ATOM 151 CB ILE A 10 -1.416 -4.440 4.758 1.00 0.00 C ATOM 152 CG1 ILE A 10 -0.838 -5.871 4.837 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.309 -3.707 6.107 1.00 0.00 C ATOM 154 CD1 ILE A 10 -1.532 -6.819 5.822 1.00 0.00 C ATOM 0 H ILE A 10 -2.118 -5.491 2.616 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.509 -4.870 4.982 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.799 -3.918 4.027 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.882 -6.315 3.843 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.215 -5.802 5.109 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.279 -3.747 6.462 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.610 -2.667 5.981 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.962 -4.188 6.835 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.044 -7.793 5.794 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.466 -6.409 6.830 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.580 -6.930 5.543 1.00 0.00 H new ATOM 166 N ALA A 11 -2.787 -2.250 3.039 1.00 0.00 N ATOM 167 CA ALA A 11 -3.028 -0.828 2.792 1.00 0.00 C ATOM 168 C ALA A 11 -4.527 -0.497 2.681 1.00 0.00 C ATOM 169 O ALA A 11 -5.016 0.425 3.338 1.00 0.00 O ATOM 170 CB ALA A 11 -2.267 -0.427 1.518 1.00 0.00 C ATOM 0 H ALA A 11 -2.152 -2.671 2.361 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.663 -0.252 3.642 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.432 0.631 1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.201 -0.607 1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.627 -1.020 0.677 1.00 0.00 H new ATOM 176 N LYS A 12 -5.280 -1.285 1.904 1.00 0.00 N ATOM 177 CA LYS A 12 -6.724 -1.090 1.683 1.00 0.00 C ATOM 178 C LYS A 12 -7.596 -1.547 2.861 1.00 0.00 C ATOM 179 O LYS A 12 -8.618 -0.911 3.123 1.00 0.00 O ATOM 180 CB LYS A 12 -7.131 -1.761 0.360 1.00 0.00 C ATOM 181 CG LYS A 12 -6.425 -1.099 -0.841 1.00 0.00 C ATOM 182 CD LYS A 12 -6.861 -1.652 -2.203 1.00 0.00 C ATOM 183 CE LYS A 12 -6.660 -3.170 -2.320 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.973 -3.657 -3.690 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.901 -2.088 1.403 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.906 -0.018 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.879 -2.821 0.394 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.211 -1.694 0.232 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.618 -0.027 -0.817 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.348 -1.231 -0.734 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.912 -1.415 -2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.296 -1.153 -2.990 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.630 -3.422 -2.070 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.297 -3.679 -1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.827 -4.686 -3.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.964 -3.438 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.348 -3.189 -4.376 1.00 0.00 H new ATOM 198 N LYS A 13 -7.191 -2.575 3.622 1.00 0.00 N ATOM 199 CA LYS A 13 -7.906 -3.031 4.840 1.00 0.00 C ATOM 200 C LYS A 13 -7.710 -2.097 6.041 1.00 0.00 C ATOM 201 O LYS A 13 -8.653 -1.880 6.803 1.00 0.00 O ATOM 202 CB LYS A 13 -7.497 -4.471 5.195 1.00 0.00 C ATOM 203 CG LYS A 13 -8.109 -5.492 4.221 1.00 0.00 C ATOM 204 CD LYS A 13 -7.638 -6.917 4.547 1.00 0.00 C ATOM 205 CE LYS A 13 -8.254 -7.911 3.556 1.00 0.00 C ATOM 206 NZ LYS A 13 -7.857 -9.310 3.867 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.355 -3.121 3.415 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.970 -3.007 4.605 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.410 -4.556 5.176 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.817 -4.700 6.211 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.197 -5.444 4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.829 -5.238 3.199 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.550 -6.969 4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.925 -7.180 5.565 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.340 -7.826 3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.939 -7.659 2.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.291 -9.956 3.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.822 -9.396 3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.180 -9.558 4.824 1.00 0.00 H new ATOM 220 N LYS A 14 -6.518 -1.503 6.190 1.00 0.00 N ATOM 221 CA LYS A 14 -6.206 -0.468 7.201 1.00 0.00 C ATOM 222 C LYS A 14 -6.670 0.938 6.785 1.00 0.00 C ATOM 223 O LYS A 14 -6.685 1.849 7.616 1.00 0.00 O ATOM 224 CB LYS A 14 -4.697 -0.492 7.532 1.00 0.00 C ATOM 225 CG LYS A 14 -4.290 -1.530 8.597 1.00 0.00 C ATOM 226 CD LYS A 14 -4.631 -2.991 8.256 1.00 0.00 C ATOM 227 CE LYS A 14 -4.011 -3.985 9.251 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.615 -3.888 10.609 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.719 -1.731 5.598 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.771 -0.711 8.101 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.141 -0.693 6.616 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.398 0.498 7.876 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.215 -1.454 8.762 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.776 -1.271 9.538 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.714 -3.116 8.248 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.277 -3.219 7.251 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.138 -4.999 8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.939 -3.803 9.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.162 -4.579 11.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.472 -2.929 10.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.634 -4.088 10.551 1.00 0.00 H new ATOM 242 N GLY A 15 -7.061 1.124 5.521 1.00 0.00 N ATOM 243 CA GLY A 15 -7.554 2.395 4.976 1.00 0.00 C ATOM 244 C GLY A 15 -6.458 3.437 4.705 1.00 0.00 C ATOM 245 O GLY A 15 -6.753 4.634 4.670 1.00 0.00 O ATOM 0 H GLY A 15 -7.043 0.375 4.829 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.086 2.195 4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.277 2.819 5.673 1.00 0.00 H new ATOM 249 N LYS A 16 -5.201 3.000 4.533 1.00 0.00 N ATOM 250 CA LYS A 16 -4.031 3.856 4.278 1.00 0.00 C ATOM 251 C LYS A 16 -3.210 3.324 3.096 1.00 0.00 C ATOM 252 O LYS A 16 -2.346 2.465 3.257 1.00 0.00 O ATOM 253 CB LYS A 16 -3.210 3.969 5.575 1.00 0.00 C ATOM 254 CG LYS A 16 -2.074 4.995 5.444 1.00 0.00 C ATOM 255 CD LYS A 16 -1.261 5.088 6.740 1.00 0.00 C ATOM 256 CE LYS A 16 -0.124 6.097 6.553 1.00 0.00 C ATOM 257 NZ LYS A 16 0.712 6.213 7.777 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.963 2.009 4.569 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.352 4.857 3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.866 4.256 6.397 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.792 2.994 5.827 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.419 4.713 4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.490 5.973 5.201 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.904 5.396 7.565 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.856 4.110 7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.500 5.791 5.713 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.540 7.073 6.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.472 6.904 7.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.121 6.529 8.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.129 5.287 8.002 1.00 0.00 H new ATOM 271 N CYS A 17 -3.477 3.871 1.911 1.00 0.00 N ATOM 272 CA CYS A 17 -2.718 3.653 0.677 1.00 0.00 C ATOM 273 C CYS A 17 -2.485 5.006 -0.016 1.00 0.00 C ATOM 274 O CYS A 17 -3.444 5.724 -0.318 1.00 0.00 O ATOM 275 CB CYS A 17 -3.492 2.690 -0.234 1.00 0.00 C ATOM 276 SG CYS A 17 -2.583 2.200 -1.718 1.00 0.00 S ATOM 0 H CYS A 17 -4.263 4.507 1.777 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.749 3.207 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.751 1.796 0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.429 3.161 -0.532 1.00 0.00 H new ATOM 281 N LYS A 18 -1.218 5.369 -0.249 1.00 0.00 N ATOM 282 CA LYS A 18 -0.802 6.662 -0.830 1.00 0.00 C ATOM 283 C LYS A 18 0.523 6.549 -1.592 1.00 0.00 C ATOM 284 O LYS A 18 1.196 5.518 -1.514 1.00 0.00 O ATOM 285 CB LYS A 18 -0.746 7.742 0.274 1.00 0.00 C ATOM 286 CG LYS A 18 0.245 7.441 1.414 1.00 0.00 C ATOM 287 CD LYS A 18 0.447 8.641 2.356 1.00 0.00 C ATOM 288 CE LYS A 18 -0.847 9.071 3.062 1.00 0.00 C ATOM 289 NZ LYS A 18 -0.621 10.246 3.944 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.429 4.759 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.548 6.963 -1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.477 8.695 -0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.743 7.861 0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.117 6.589 1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.206 7.153 0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.196 8.386 3.105 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.840 9.482 1.785 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.605 9.314 2.318 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.234 8.240 3.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.515 10.511 4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.085 10.005 4.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.275 11.045 3.376 1.00 0.00 H new ATOM 303 N GLY A 19 0.885 7.602 -2.326 1.00 0.00 N ATOM 304 CA GLY A 19 2.176 7.739 -3.011 1.00 0.00 C ATOM 305 C GLY A 19 2.517 6.528 -3.895 1.00 0.00 C ATOM 306 O GLY A 19 1.720 6.189 -4.777 1.00 0.00 O ATOM 0 H GLY A 19 0.273 8.406 -2.466 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.161 8.639 -3.626 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.963 7.873 -2.269 1.00 0.00 H new ATOM 310 N PRO A 20 3.659 5.843 -3.675 1.00 0.00 N ATOM 311 CA PRO A 20 4.064 4.707 -4.497 1.00 0.00 C ATOM 312 C PRO A 20 3.083 3.530 -4.403 1.00 0.00 C ATOM 313 O PRO A 20 2.754 2.947 -5.430 1.00 0.00 O ATOM 314 CB PRO A 20 5.471 4.331 -4.018 1.00 0.00 C ATOM 315 CG PRO A 20 5.501 4.811 -2.568 1.00 0.00 C ATOM 316 CD PRO A 20 4.626 6.063 -2.605 1.00 0.00 C ATOM 0 HA PRO A 20 4.063 4.971 -5.555 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.644 3.257 -4.088 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.241 4.817 -4.617 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.103 4.060 -1.886 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.515 5.036 -2.238 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.124 6.217 -1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.225 6.953 -2.797 1.00 0.00 H new ATOM 324 N LEU A 21 2.538 3.207 -3.224 1.00 0.00 N ATOM 325 CA LEU A 21 1.617 2.068 -3.059 1.00 0.00 C ATOM 326 C LEU A 21 0.325 2.272 -3.877 1.00 0.00 C ATOM 327 O LEU A 21 -0.157 1.362 -4.555 1.00 0.00 O ATOM 328 CB LEU A 21 1.313 1.883 -1.553 1.00 0.00 C ATOM 329 CG LEU A 21 1.169 0.431 -1.051 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.272 -0.459 -1.910 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.533 -0.249 -0.945 1.00 0.00 C ATOM 0 H LEU A 21 2.719 3.721 -2.362 1.00 0.00 H new ATOM 0 HA LEU A 21 2.089 1.162 -3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.109 2.363 -0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.390 2.416 -1.324 1.00 0.00 H new ATOM 0 HG LEU A 21 0.693 0.534 -0.076 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.232 -1.459 -1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.733 -0.038 -1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.676 -0.515 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.403 -1.271 -0.589 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.009 -0.264 -1.925 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.161 0.302 -0.245 1.00 0.00 H new ATOM 343 N LYS A 22 -0.185 3.508 -3.884 1.00 0.00 N ATOM 344 CA LYS A 22 -1.354 3.936 -4.669 1.00 0.00 C ATOM 345 C LYS A 22 -1.062 3.942 -6.172 1.00 0.00 C ATOM 346 O LYS A 22 -1.908 3.503 -6.944 1.00 0.00 O ATOM 347 CB LYS A 22 -1.836 5.300 -4.150 1.00 0.00 C ATOM 348 CG LYS A 22 -3.040 5.847 -4.934 1.00 0.00 C ATOM 349 CD LYS A 22 -3.679 7.035 -4.204 1.00 0.00 C ATOM 350 CE LYS A 22 -4.858 7.577 -5.022 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.533 8.707 -4.331 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.215 4.263 -3.327 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.160 3.215 -4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.105 5.208 -3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.016 6.016 -4.208 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.720 6.157 -5.929 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.780 5.058 -5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.022 6.725 -3.217 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.939 7.821 -4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.502 7.907 -5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.577 6.777 -5.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.324 9.047 -4.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.894 8.385 -3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.853 9.480 -4.185 1.00 0.00 H new ATOM 365 N LEU A 23 0.134 4.357 -6.593 1.00 0.00 N ATOM 366 CA LEU A 23 0.564 4.304 -7.998 1.00 0.00 C ATOM 367 C LEU A 23 0.716 2.856 -8.509 1.00 0.00 C ATOM 368 O LEU A 23 0.344 2.557 -9.644 1.00 0.00 O ATOM 369 CB LEU A 23 1.868 5.113 -8.128 1.00 0.00 C ATOM 370 CG LEU A 23 2.442 5.209 -9.555 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.485 5.904 -10.528 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.750 6.002 -9.526 1.00 0.00 C ATOM 0 H LEU A 23 0.840 4.743 -5.966 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.203 4.747 -8.633 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.689 6.122 -7.757 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.621 4.664 -7.480 1.00 0.00 H new ATOM 0 HG LEU A 23 2.602 4.188 -9.902 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.939 5.945 -11.518 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.550 5.346 -10.580 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.284 6.917 -10.179 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.157 6.070 -10.535 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.559 7.005 -9.143 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.467 5.497 -8.879 1.00 0.00 H new ATOM 384 N VAL A 24 1.214 1.951 -7.661 1.00 0.00 N ATOM 385 CA VAL A 24 1.402 0.517 -7.957 1.00 0.00 C ATOM 386 C VAL A 24 0.065 -0.229 -8.036 1.00 0.00 C ATOM 387 O VAL A 24 -0.153 -1.011 -8.963 1.00 0.00 O ATOM 388 CB VAL A 24 2.315 -0.117 -6.883 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.419 -1.645 -6.970 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.745 0.431 -6.977 1.00 0.00 C ATOM 0 H VAL A 24 1.509 2.199 -6.717 1.00 0.00 H new ATOM 0 HA VAL A 24 1.876 0.431 -8.935 1.00 0.00 H new ATOM 0 HB VAL A 24 1.840 0.149 -5.939 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.078 -2.010 -6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.429 -2.085 -6.848 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.824 -1.927 -7.942 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.364 -0.033 -6.209 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.157 0.206 -7.961 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.731 1.511 -6.828 1.00 0.00 H new ATOM 400 N CYS A 25 -0.831 0.006 -7.072 1.00 0.00 N ATOM 401 CA CYS A 25 -2.034 -0.809 -6.855 1.00 0.00 C ATOM 402 C CYS A 25 -3.351 -0.151 -7.324 1.00 0.00 C ATOM 403 O CYS A 25 -4.389 -0.815 -7.394 1.00 0.00 O ATOM 404 CB CYS A 25 -2.075 -1.162 -5.367 1.00 0.00 C ATOM 405 SG CYS A 25 -3.179 -2.532 -4.948 1.00 0.00 S ATOM 0 H CYS A 25 -0.741 0.778 -6.411 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.962 -1.702 -7.476 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.066 -1.412 -5.039 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.383 -0.280 -4.806 1.00 0.00 H new ATOM 410 N LYS A 26 -3.317 1.148 -7.656 1.00 0.00 N ATOM 411 CA LYS A 26 -4.468 1.981 -8.077 1.00 0.00 C ATOM 412 C LYS A 26 -5.591 1.995 -7.033 1.00 0.00 C ATOM 413 O LYS A 26 -6.775 1.810 -7.330 1.00 0.00 O ATOM 414 CB LYS A 26 -4.898 1.643 -9.516 1.00 0.00 C ATOM 415 CG LYS A 26 -3.730 1.792 -10.507 1.00 0.00 C ATOM 416 CD LYS A 26 -3.230 3.227 -10.753 1.00 0.00 C ATOM 417 CE LYS A 26 -4.317 4.125 -11.359 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.792 5.476 -11.688 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.446 1.678 -7.639 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.151 3.023 -8.118 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.278 0.622 -9.552 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.716 2.299 -9.815 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.894 1.195 -10.144 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.035 1.366 -11.463 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.889 3.657 -9.811 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.369 3.200 -11.421 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.713 3.659 -12.261 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.146 4.217 -10.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.554 6.055 -12.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.437 5.931 -10.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.018 5.389 -12.377 1.00 0.00 H new ATOM 432 N CYS A 27 -5.147 2.210 -5.796 1.00 0.00 N ATOM 433 CA CYS A 27 -5.964 2.358 -4.582 1.00 0.00 C ATOM 434 C CYS A 27 -7.040 3.464 -4.716 1.00 0.00 C ATOM 435 O CYS A 27 -8.197 3.222 -4.300 1.00 0.00 O ATOM 436 CB CYS A 27 -5.041 2.630 -3.382 1.00 0.00 C ATOM 437 SG CYS A 27 -3.971 1.262 -2.872 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.721 4.571 -5.208 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.150 2.291 -5.597 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.507 1.426 -4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.411 3.487 -3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.660 2.917 -2.532 1.00 0.00 H new TER 443 CYS A 27