USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= 0.905 (180deg=0.88) 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+ 175:sc= 0 (180deg=-0.0197) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.19) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 7.276 -7.499 3.000 1.00 0.00 N ATOM 11 CA LEU A 2 6.261 -8.201 2.197 1.00 0.00 C ATOM 12 C LEU A 2 6.226 -7.686 0.736 1.00 0.00 C ATOM 13 O LEU A 2 6.536 -6.513 0.503 1.00 0.00 O ATOM 14 CB LEU A 2 4.877 -8.050 2.864 1.00 0.00 C ATOM 15 CG LEU A 2 4.752 -8.669 4.270 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.400 -8.304 4.886 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.870 -10.195 4.245 1.00 0.00 C ATOM 0 HA LEU A 2 6.528 -9.257 2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.638 -6.989 2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.128 -8.506 2.216 1.00 0.00 H new ATOM 0 HG LEU A 2 5.572 -8.266 4.864 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.321 -8.746 5.879 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.316 -7.220 4.964 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.598 -8.686 4.255 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.776 -10.584 5.259 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.079 -10.611 3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.840 -10.478 3.837 1.00 0.00 H new ATOM 29 N PRO A 3 5.820 -8.512 -0.254 1.00 0.00 N ATOM 30 CA PRO A 3 5.671 -8.077 -1.647 1.00 0.00 C ATOM 31 C PRO A 3 4.600 -6.991 -1.824 1.00 0.00 C ATOM 32 O PRO A 3 3.593 -6.977 -1.112 1.00 0.00 O ATOM 33 CB PRO A 3 5.313 -9.335 -2.451 1.00 0.00 C ATOM 34 CG PRO A 3 5.795 -10.486 -1.570 1.00 0.00 C ATOM 35 CD PRO A 3 5.593 -9.948 -0.156 1.00 0.00 C ATOM 0 HA PRO A 3 6.598 -7.620 -1.994 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.241 -9.397 -2.638 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.807 -9.342 -3.423 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.218 -11.394 -1.742 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.839 -10.731 -1.763 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.588 -10.163 0.207 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.290 -10.409 0.544 1.00 0.00 H new ATOM 43 N ARG A 4 4.752 -6.123 -2.834 1.00 0.00 N ATOM 44 CA ARG A 4 3.822 -5.002 -3.094 1.00 0.00 C ATOM 45 C ARG A 4 2.369 -5.425 -3.355 1.00 0.00 C ATOM 46 O ARG A 4 1.449 -4.700 -2.985 1.00 0.00 O ATOM 47 CB ARG A 4 4.398 -4.054 -4.148 1.00 0.00 C ATOM 48 CG ARG A 4 4.345 -4.621 -5.564 1.00 0.00 C ATOM 49 CD ARG A 4 4.872 -3.584 -6.555 1.00 0.00 C ATOM 50 NE ARG A 4 4.202 -3.787 -7.842 1.00 0.00 N ATOM 51 CZ ARG A 4 4.496 -3.232 -9.005 1.00 0.00 C ATOM 52 NH1 ARG A 4 5.487 -2.396 -9.141 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 3.789 -3.506 -10.063 1.00 0.00 N ATOM 0 H ARG A 4 5.524 -6.174 -3.499 1.00 0.00 H new ATOM 0 HA ARG A 4 3.742 -4.439 -2.164 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.848 -3.113 -4.120 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.433 -3.826 -3.894 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.942 -5.531 -5.624 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.321 -4.894 -5.819 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.683 -2.576 -6.185 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.951 -3.684 -6.670 1.00 0.00 H new ATOM 0 HE ARG A 4 3.414 -4.434 -7.840 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.063 -2.152 -8.335 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.687 -1.986 -10.053 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.003 -4.152 -9.998 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.021 -3.074 -10.957 1.00 0.00 H new ATOM 67 N LYS A 5 2.148 -6.624 -3.910 1.00 0.00 N ATOM 68 CA LYS A 5 0.806 -7.198 -4.141 1.00 0.00 C ATOM 69 C LYS A 5 0.139 -7.757 -2.872 1.00 0.00 C ATOM 70 O LYS A 5 -1.086 -7.719 -2.769 1.00 0.00 O ATOM 71 CB LYS A 5 0.850 -8.194 -5.315 1.00 0.00 C ATOM 72 CG LYS A 5 1.658 -9.478 -5.055 1.00 0.00 C ATOM 73 CD LYS A 5 1.795 -10.299 -6.348 1.00 0.00 C ATOM 74 CE LYS A 5 2.596 -11.595 -6.150 1.00 0.00 C ATOM 75 NZ LYS A 5 1.818 -12.644 -5.437 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.904 -7.235 -4.217 1.00 0.00 H new ATOM 0 HA LYS A 5 0.144 -6.381 -4.429 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.172 -8.473 -5.573 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.271 -7.688 -6.184 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.646 -9.222 -4.673 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.165 -10.076 -4.288 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.802 -10.545 -6.723 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.281 -9.690 -7.110 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.908 -11.977 -7.122 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.503 -11.375 -5.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.403 -13.497 -5.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.541 -12.293 -4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.965 -12.876 -5.985 1.00 0.00 H new ATOM 89 N ILE A 6 0.922 -8.177 -1.870 1.00 0.00 N ATOM 90 CA ILE A 6 0.441 -8.473 -0.509 1.00 0.00 C ATOM 91 C ILE A 6 0.153 -7.158 0.231 1.00 0.00 C ATOM 92 O ILE A 6 -0.927 -6.993 0.797 1.00 0.00 O ATOM 93 CB ILE A 6 1.455 -9.373 0.244 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.353 -10.864 -0.146 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.266 -9.312 1.771 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.529 -11.202 -1.628 1.00 0.00 C ATOM 0 H ILE A 6 1.925 -8.324 -1.982 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.492 -9.034 -0.560 1.00 0.00 H new ATOM 0 HB ILE A 6 2.427 -8.975 -0.048 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.104 -11.416 0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.378 -11.233 0.173 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.999 -9.958 2.254 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.404 -8.287 2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.261 -9.648 2.027 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.435 -12.279 -1.769 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.763 -10.691 -2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.515 -10.877 -1.961 1.00 0.00 H new ATOM 108 N LEU A 7 1.072 -6.186 0.174 1.00 0.00 N ATOM 109 CA LEU A 7 0.889 -4.871 0.804 1.00 0.00 C ATOM 110 C LEU A 7 -0.335 -4.123 0.254 1.00 0.00 C ATOM 111 O LEU A 7 -1.008 -3.434 1.013 1.00 0.00 O ATOM 112 CB LEU A 7 2.162 -4.023 0.636 1.00 0.00 C ATOM 113 CG LEU A 7 3.390 -4.524 1.419 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.603 -3.665 1.061 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.182 -4.443 2.934 1.00 0.00 C ATOM 0 H LEU A 7 1.964 -6.288 -0.310 1.00 0.00 H new ATOM 0 HA LEU A 7 0.705 -5.041 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.417 -3.985 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.943 -3.002 0.948 1.00 0.00 H new ATOM 0 HG LEU A 7 3.545 -5.568 1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.474 -4.017 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.798 -3.739 -0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.403 -2.626 1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.074 -4.807 3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.997 -3.408 3.221 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.327 -5.057 3.217 1.00 0.00 H new ATOM 127 N CYS A 8 -0.682 -4.308 -1.023 1.00 0.00 N ATOM 128 CA CYS A 8 -1.875 -3.730 -1.645 1.00 0.00 C ATOM 129 C CYS A 8 -3.190 -4.185 -0.977 1.00 0.00 C ATOM 130 O CYS A 8 -4.105 -3.377 -0.794 1.00 0.00 O ATOM 131 CB CYS A 8 -1.842 -4.084 -3.140 1.00 0.00 C ATOM 132 SG CYS A 8 -3.289 -3.591 -4.116 1.00 0.00 S ATOM 0 H CYS A 8 -0.130 -4.876 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.856 -2.649 -1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.959 -3.622 -3.581 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.718 -5.163 -3.233 1.00 0.00 H new ATOM 137 N ALA A 9 -3.275 -5.446 -0.535 1.00 0.00 N ATOM 138 CA ALA A 9 -4.436 -5.950 0.200 1.00 0.00 C ATOM 139 C ALA A 9 -4.601 -5.210 1.537 1.00 0.00 C ATOM 140 O ALA A 9 -5.695 -4.794 1.918 1.00 0.00 O ATOM 141 CB ALA A 9 -4.240 -7.455 0.438 1.00 0.00 C ATOM 0 H ALA A 9 -2.542 -6.141 -0.677 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.342 -5.779 -0.382 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.095 -7.851 0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.154 -7.967 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.332 -7.616 1.018 1.00 0.00 H new ATOM 147 N ILE A 10 -3.479 -5.016 2.227 1.00 0.00 N ATOM 148 CA ILE A 10 -3.395 -4.483 3.587 1.00 0.00 C ATOM 149 C ILE A 10 -3.621 -2.966 3.580 1.00 0.00 C ATOM 150 O ILE A 10 -4.402 -2.455 4.381 1.00 0.00 O ATOM 151 CB ILE A 10 -2.031 -4.895 4.190 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.884 -6.441 4.169 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.877 -4.349 5.621 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.467 -6.953 4.425 1.00 0.00 C ATOM 0 H ILE A 10 -2.562 -5.235 1.837 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.180 -4.899 4.218 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.237 -4.462 3.582 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.550 -6.866 4.920 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.219 -6.811 3.200 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.910 -4.652 6.024 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.938 -3.261 5.604 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.673 -4.747 6.250 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.462 -8.042 4.391 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.204 -6.563 3.660 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.131 -6.619 5.407 1.00 0.00 H new ATOM 166 N ALA A 11 -3.011 -2.256 2.629 1.00 0.00 N ATOM 167 CA ALA A 11 -3.090 -0.805 2.479 1.00 0.00 C ATOM 168 C ALA A 11 -4.543 -0.313 2.351 1.00 0.00 C ATOM 169 O ALA A 11 -4.945 0.623 3.044 1.00 0.00 O ATOM 170 CB ALA A 11 -2.242 -0.420 1.256 1.00 0.00 C ATOM 0 H ALA A 11 -2.427 -2.694 1.917 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.701 -0.318 3.373 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.278 0.660 1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.210 -0.730 1.417 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.636 -0.916 0.369 1.00 0.00 H new ATOM 176 N LYS A 12 -5.358 -0.980 1.521 1.00 0.00 N ATOM 177 CA LYS A 12 -6.778 -0.643 1.309 1.00 0.00 C ATOM 178 C LYS A 12 -7.715 -1.160 2.411 1.00 0.00 C ATOM 179 O LYS A 12 -8.716 -0.502 2.695 1.00 0.00 O ATOM 180 CB LYS A 12 -7.216 -1.094 -0.098 1.00 0.00 C ATOM 181 CG LYS A 12 -6.394 -0.355 -1.167 1.00 0.00 C ATOM 182 CD LYS A 12 -6.926 -0.472 -2.601 1.00 0.00 C ATOM 183 CE LYS A 12 -7.031 -1.918 -3.102 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.237 -1.952 -4.575 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.048 -1.780 0.969 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.865 0.442 1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.080 -2.170 -0.203 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.278 -0.892 -0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.347 0.701 -0.900 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.373 -0.736 -1.144 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.910 -0.006 -2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.272 0.088 -3.269 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.123 -2.464 -2.844 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.859 -2.422 -2.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.187 -2.935 -4.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.171 -1.555 -4.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.498 -1.389 -5.042 1.00 0.00 H new ATOM 198 N LYS A 13 -7.377 -2.265 3.093 1.00 0.00 N ATOM 199 CA LYS A 13 -8.128 -2.766 4.269 1.00 0.00 C ATOM 200 C LYS A 13 -7.936 -1.897 5.521 1.00 0.00 C ATOM 201 O LYS A 13 -8.896 -1.678 6.261 1.00 0.00 O ATOM 202 CB LYS A 13 -7.750 -4.231 4.554 1.00 0.00 C ATOM 203 CG LYS A 13 -8.424 -5.192 3.561 1.00 0.00 C ATOM 204 CD LYS A 13 -7.934 -6.633 3.770 1.00 0.00 C ATOM 205 CE LYS A 13 -8.494 -7.602 2.717 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.958 -7.821 2.865 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.573 -2.843 2.848 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.187 -2.708 4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.668 -4.346 4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.044 -4.492 5.571 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.506 -5.150 3.687 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.209 -4.876 2.540 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.845 -6.652 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.226 -6.972 4.764 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.287 -7.210 1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.977 -8.558 2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.286 -8.482 2.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.156 -8.221 3.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.457 -6.914 2.762 1.00 0.00 H new ATOM 220 N LYS A 14 -6.724 -1.370 5.743 1.00 0.00 N ATOM 221 CA LYS A 14 -6.387 -0.454 6.858 1.00 0.00 C ATOM 222 C LYS A 14 -6.668 1.026 6.542 1.00 0.00 C ATOM 223 O LYS A 14 -6.667 1.853 7.455 1.00 0.00 O ATOM 224 CB LYS A 14 -4.918 -0.665 7.286 1.00 0.00 C ATOM 225 CG LYS A 14 -4.695 -1.823 8.276 1.00 0.00 C ATOM 226 CD LYS A 14 -5.122 -3.213 7.772 1.00 0.00 C ATOM 227 CE LYS A 14 -4.669 -4.342 8.710 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.369 -4.311 10.024 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.926 -1.570 5.140 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.047 -0.706 7.688 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.317 -0.846 6.395 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.550 0.256 7.737 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.637 -1.858 8.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.241 -1.604 9.194 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.207 -3.242 7.671 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.705 -3.380 6.779 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.850 -5.303 8.229 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.594 -4.264 8.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.027 -5.093 10.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.177 -3.406 10.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.393 -4.413 9.874 1.00 0.00 H new ATOM 242 N GLY A 15 -6.897 1.373 5.272 1.00 0.00 N ATOM 243 CA GLY A 15 -7.071 2.760 4.811 1.00 0.00 C ATOM 244 C GLY A 15 -5.772 3.582 4.828 1.00 0.00 C ATOM 245 O GLY A 15 -5.816 4.807 4.969 1.00 0.00 O ATOM 0 H GLY A 15 -6.969 0.688 4.520 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.471 2.750 3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.811 3.253 5.441 1.00 0.00 H new ATOM 249 N LYS A 16 -4.616 2.910 4.721 1.00 0.00 N ATOM 250 CA LYS A 16 -3.260 3.472 4.829 1.00 0.00 C ATOM 251 C LYS A 16 -2.489 3.202 3.530 1.00 0.00 C ATOM 252 O LYS A 16 -1.666 2.291 3.448 1.00 0.00 O ATOM 253 CB LYS A 16 -2.603 2.902 6.105 1.00 0.00 C ATOM 254 CG LYS A 16 -1.449 3.737 6.689 1.00 0.00 C ATOM 255 CD LYS A 16 -0.179 3.800 5.821 1.00 0.00 C ATOM 256 CE LYS A 16 0.969 4.552 6.511 1.00 0.00 C ATOM 257 NZ LYS A 16 1.540 3.797 7.661 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.601 1.905 4.547 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.268 4.556 4.939 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.372 2.793 6.870 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.229 1.902 5.884 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.806 4.753 6.856 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.183 3.328 7.664 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.146 2.787 5.584 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.413 4.289 4.876 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.757 4.750 5.784 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.607 5.519 6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.364 4.308 8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.821 3.703 8.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.835 2.852 7.344 1.00 0.00 H new ATOM 271 N CYS A 17 -2.797 3.984 2.497 1.00 0.00 N ATOM 272 CA CYS A 17 -2.200 3.890 1.165 1.00 0.00 C ATOM 273 C CYS A 17 -1.926 5.288 0.577 1.00 0.00 C ATOM 274 O CYS A 17 -2.806 6.154 0.592 1.00 0.00 O ATOM 275 CB CYS A 17 -3.160 3.108 0.269 1.00 0.00 C ATOM 276 SG CYS A 17 -2.455 2.645 -1.323 1.00 0.00 S ATOM 0 H CYS A 17 -3.493 4.726 2.566 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.241 3.376 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.476 2.206 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.054 3.708 0.099 1.00 0.00 H new ATOM 281 N LYS A 18 -0.714 5.504 0.050 1.00 0.00 N ATOM 282 CA LYS A 18 -0.257 6.761 -0.577 1.00 0.00 C ATOM 283 C LYS A 18 0.916 6.523 -1.536 1.00 0.00 C ATOM 284 O LYS A 18 1.476 5.425 -1.568 1.00 0.00 O ATOM 285 CB LYS A 18 0.107 7.790 0.518 1.00 0.00 C ATOM 286 CG LYS A 18 1.231 7.332 1.469 1.00 0.00 C ATOM 287 CD LYS A 18 1.672 8.432 2.447 1.00 0.00 C ATOM 288 CE LYS A 18 0.551 8.853 3.410 1.00 0.00 C ATOM 289 NZ LYS A 18 1.016 9.892 4.366 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.007 4.782 0.046 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.073 7.163 -1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.409 8.721 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.784 8.008 1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.890 6.465 2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.090 7.011 0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.527 8.079 3.023 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.006 9.302 1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.296 9.235 2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.197 7.982 3.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.235 10.154 5.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.808 9.518 4.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.330 10.732 3.840 1.00 0.00 H new ATOM 303 N GLY A 19 1.288 7.547 -2.307 1.00 0.00 N ATOM 304 CA GLY A 19 2.514 7.571 -3.116 1.00 0.00 C ATOM 305 C GLY A 19 2.645 6.369 -4.069 1.00 0.00 C ATOM 306 O GLY A 19 1.677 6.043 -4.766 1.00 0.00 O ATOM 0 H GLY A 19 0.736 8.401 -2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.537 8.491 -3.700 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.378 7.594 -2.452 1.00 0.00 H new ATOM 310 N PRO A 20 3.799 5.670 -4.094 1.00 0.00 N ATOM 311 CA PRO A 20 3.992 4.478 -4.920 1.00 0.00 C ATOM 312 C PRO A 20 2.958 3.377 -4.659 1.00 0.00 C ATOM 313 O PRO A 20 2.462 2.780 -5.609 1.00 0.00 O ATOM 314 CB PRO A 20 5.417 3.992 -4.623 1.00 0.00 C ATOM 315 CG PRO A 20 6.138 5.266 -4.191 1.00 0.00 C ATOM 316 CD PRO A 20 5.049 6.016 -3.428 1.00 0.00 C ATOM 0 HA PRO A 20 3.854 4.728 -5.972 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.429 3.237 -3.837 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.881 3.545 -5.502 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.001 5.051 -3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.502 5.837 -5.045 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.030 5.720 -2.379 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.222 7.092 -3.453 1.00 0.00 H new ATOM 324 N LEU A 21 2.558 3.138 -3.403 1.00 0.00 N ATOM 325 CA LEU A 21 1.576 2.091 -3.070 1.00 0.00 C ATOM 326 C LEU A 21 0.208 2.392 -3.712 1.00 0.00 C ATOM 327 O LEU A 21 -0.416 1.510 -4.294 1.00 0.00 O ATOM 328 CB LEU A 21 1.477 1.945 -1.532 1.00 0.00 C ATOM 329 CG LEU A 21 1.278 0.514 -0.988 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.130 -0.264 -1.633 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.551 -0.319 -1.140 1.00 0.00 C ATOM 0 H LEU A 21 2.900 3.658 -2.595 1.00 0.00 H new ATOM 0 HA LEU A 21 1.911 1.139 -3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.386 2.354 -1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.648 2.561 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 21 1.025 0.666 0.061 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.068 -1.257 -1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.807 0.267 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.311 -0.358 -2.704 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.379 -1.321 -0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.820 -0.383 -2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.363 0.153 -0.586 1.00 0.00 H new ATOM 343 N LYS A 22 -0.213 3.661 -3.696 1.00 0.00 N ATOM 344 CA LYS A 22 -1.445 4.152 -4.345 1.00 0.00 C ATOM 345 C LYS A 22 -1.371 4.031 -5.867 1.00 0.00 C ATOM 346 O LYS A 22 -2.343 3.596 -6.482 1.00 0.00 O ATOM 347 CB LYS A 22 -1.719 5.592 -3.876 1.00 0.00 C ATOM 348 CG LYS A 22 -2.917 6.265 -4.571 1.00 0.00 C ATOM 349 CD LYS A 22 -3.168 7.649 -3.958 1.00 0.00 C ATOM 350 CE LYS A 22 -4.245 8.445 -4.709 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.623 8.053 -4.318 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.304 4.400 -3.219 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.286 3.527 -4.045 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.895 5.585 -2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.827 6.194 -4.049 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.722 6.361 -5.639 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.806 5.644 -4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.469 7.531 -2.917 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.237 8.216 -3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.106 9.509 -4.516 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.120 8.296 -5.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.311 8.608 -4.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.764 7.041 -4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.761 8.235 -3.303 1.00 0.00 H new ATOM 365 N LEU A 23 -0.220 4.338 -6.468 1.00 0.00 N ATOM 366 CA LEU A 23 0.019 4.170 -7.908 1.00 0.00 C ATOM 367 C LEU A 23 -0.034 2.689 -8.346 1.00 0.00 C ATOM 368 O LEU A 23 -0.589 2.377 -9.400 1.00 0.00 O ATOM 369 CB LEU A 23 1.367 4.836 -8.249 1.00 0.00 C ATOM 370 CG LEU A 23 1.755 4.808 -9.741 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.753 5.557 -10.622 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.127 5.457 -9.921 1.00 0.00 C ATOM 0 H LEU A 23 0.584 4.715 -5.965 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.780 4.656 -8.469 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.335 5.874 -7.918 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.153 4.343 -7.677 1.00 0.00 H new ATOM 0 HG LEU A 23 1.765 3.762 -10.048 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.074 5.506 -11.662 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.231 5.100 -10.523 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.702 6.600 -10.309 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.403 5.438 -10.975 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.089 6.490 -9.574 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.869 4.907 -9.342 1.00 0.00 H new ATOM 384 N VAL A 24 0.491 1.776 -7.522 1.00 0.00 N ATOM 385 CA VAL A 24 0.474 0.314 -7.746 1.00 0.00 C ATOM 386 C VAL A 24 -0.931 -0.275 -7.563 1.00 0.00 C ATOM 387 O VAL A 24 -1.386 -1.084 -8.373 1.00 0.00 O ATOM 388 CB VAL A 24 1.467 -0.369 -6.777 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.388 -1.902 -6.781 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.914 0.010 -7.111 1.00 0.00 C ATOM 0 H VAL A 24 0.956 2.035 -6.652 1.00 0.00 H new ATOM 0 HA VAL A 24 0.775 0.127 -8.777 1.00 0.00 H new ATOM 0 HB VAL A 24 1.175 -0.008 -5.791 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.115 -2.306 -6.076 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.386 -2.215 -6.488 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.607 -2.275 -7.781 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.590 -0.485 -6.414 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.147 -0.305 -8.128 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.035 1.090 -7.029 1.00 0.00 H new ATOM 400 N CYS A 25 -1.610 0.116 -6.483 1.00 0.00 N ATOM 401 CA CYS A 25 -2.788 -0.565 -5.935 1.00 0.00 C ATOM 402 C CYS A 25 -4.131 0.124 -6.257 1.00 0.00 C ATOM 403 O CYS A 25 -5.201 -0.437 -5.998 1.00 0.00 O ATOM 404 CB CYS A 25 -2.537 -0.666 -4.431 1.00 0.00 C ATOM 405 SG CYS A 25 -3.676 -1.696 -3.493 1.00 0.00 S ATOM 0 H CYS A 25 -1.347 0.943 -5.947 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.901 -1.544 -6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.528 -1.048 -4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.564 0.340 -4.013 1.00 0.00 H new ATOM 410 N LYS A 26 -4.077 1.338 -6.823 1.00 0.00 N ATOM 411 CA LYS A 26 -5.221 2.192 -7.212 1.00 0.00 C ATOM 412 C LYS A 26 -6.166 2.458 -6.038 1.00 0.00 C ATOM 413 O LYS A 26 -7.381 2.258 -6.101 1.00 0.00 O ATOM 414 CB LYS A 26 -5.885 1.664 -8.495 1.00 0.00 C ATOM 415 CG LYS A 26 -4.888 1.613 -9.665 1.00 0.00 C ATOM 416 CD LYS A 26 -4.442 2.973 -10.233 1.00 0.00 C ATOM 417 CE LYS A 26 -5.614 3.769 -10.824 1.00 0.00 C ATOM 418 NZ LYS A 26 -5.154 5.030 -11.461 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.183 1.781 -7.036 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.854 3.185 -7.472 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.287 0.667 -8.314 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.727 2.304 -8.760 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.001 1.070 -9.337 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.336 1.034 -10.473 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.970 3.557 -9.443 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.689 2.813 -11.004 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.135 3.158 -11.561 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.332 3.999 -10.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.972 5.541 -11.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.679 5.624 -10.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.488 4.808 -12.229 1.00 0.00 H new ATOM 432 N CYS A 27 -5.530 2.889 -4.952 1.00 0.00 N ATOM 433 CA CYS A 27 -6.153 3.257 -3.674 1.00 0.00 C ATOM 434 C CYS A 27 -7.018 4.530 -3.788 1.00 0.00 C ATOM 435 O CYS A 27 -8.110 4.573 -3.178 1.00 0.00 O ATOM 436 CB CYS A 27 -5.061 3.399 -2.606 1.00 0.00 C ATOM 437 SG CYS A 27 -4.055 1.919 -2.329 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.586 5.491 -4.468 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.516 2.998 -4.934 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.839 2.463 -3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.401 4.219 -2.891 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.531 3.681 -1.664 1.00 0.00 H new