USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 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+ 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+ -161:sc= 1.25 (180deg=1.24) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.573 -6.935 3.113 1.00 0.00 N ATOM 11 CA LEU A 2 5.704 -7.681 2.185 1.00 0.00 C ATOM 12 C LEU A 2 5.941 -7.287 0.706 1.00 0.00 C ATOM 13 O LEU A 2 6.286 -6.134 0.433 1.00 0.00 O ATOM 14 CB LEU A 2 4.231 -7.417 2.564 1.00 0.00 C ATOM 15 CG LEU A 2 3.782 -7.997 3.918 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.367 -7.510 4.230 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.770 -9.528 3.915 1.00 0.00 C ATOM 0 HA LEU A 2 5.945 -8.740 2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.064 -6.340 2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.593 -7.829 1.782 1.00 0.00 H new ATOM 0 HG LEU A 2 4.495 -7.659 4.670 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.045 -7.918 5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.359 -6.421 4.278 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.687 -7.843 3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.447 -9.891 4.891 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.082 -9.885 3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.773 -9.899 3.703 1.00 0.00 H new ATOM 29 N PRO A 3 5.730 -8.208 -0.256 1.00 0.00 N ATOM 30 CA PRO A 3 5.770 -7.901 -1.684 1.00 0.00 C ATOM 31 C PRO A 3 4.529 -7.099 -2.108 1.00 0.00 C ATOM 32 O PRO A 3 3.461 -7.221 -1.502 1.00 0.00 O ATOM 33 CB PRO A 3 5.847 -9.263 -2.383 1.00 0.00 C ATOM 34 CG PRO A 3 5.047 -10.167 -1.447 1.00 0.00 C ATOM 35 CD PRO A 3 5.367 -9.606 -0.059 1.00 0.00 C ATOM 0 HA PRO A 3 6.621 -7.275 -1.950 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.413 -9.230 -3.383 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.876 -9.604 -2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.979 -10.125 -1.662 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.350 -11.210 -1.539 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.506 -9.694 0.604 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.184 -10.158 0.405 1.00 0.00 H new ATOM 43 N ARG A 4 4.646 -6.313 -3.185 1.00 0.00 N ATOM 44 CA ARG A 4 3.608 -5.367 -3.659 1.00 0.00 C ATOM 45 C ARG A 4 2.234 -6.016 -3.872 1.00 0.00 C ATOM 46 O ARG A 4 1.216 -5.416 -3.525 1.00 0.00 O ATOM 47 CB ARG A 4 4.086 -4.687 -4.956 1.00 0.00 C ATOM 48 CG ARG A 4 5.269 -3.730 -4.717 1.00 0.00 C ATOM 49 CD ARG A 4 5.766 -3.073 -6.013 1.00 0.00 C ATOM 50 NE ARG A 4 6.362 -4.050 -6.950 1.00 0.00 N ATOM 51 CZ ARG A 4 7.606 -4.499 -6.960 1.00 0.00 C ATOM 52 NH1 ARG A 4 8.495 -4.118 -6.087 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.985 -5.358 -7.863 1.00 0.00 N ATOM 0 H ARG A 4 5.481 -6.311 -3.770 1.00 0.00 H new ATOM 0 HA ARG A 4 3.471 -4.627 -2.870 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.380 -5.451 -5.676 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.258 -4.133 -5.399 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.968 -2.954 -4.013 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.089 -4.280 -4.255 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.934 -2.566 -6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.505 -2.310 -5.770 1.00 0.00 H new ATOM 0 HE ARG A 4 5.743 -4.420 -7.671 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.242 -3.449 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.444 -4.489 -6.130 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.322 -5.686 -8.565 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.945 -5.702 -7.868 1.00 0.00 H new ATOM 67 N LYS A 5 2.200 -7.263 -4.361 1.00 0.00 N ATOM 68 CA LYS A 5 0.966 -8.035 -4.619 1.00 0.00 C ATOM 69 C LYS A 5 0.183 -8.423 -3.353 1.00 0.00 C ATOM 70 O LYS A 5 -1.021 -8.666 -3.439 1.00 0.00 O ATOM 71 CB LYS A 5 1.292 -9.253 -5.505 1.00 0.00 C ATOM 72 CG LYS A 5 2.154 -10.325 -4.809 1.00 0.00 C ATOM 73 CD LYS A 5 2.607 -11.445 -5.758 1.00 0.00 C ATOM 74 CE LYS A 5 1.427 -12.271 -6.291 1.00 0.00 C ATOM 75 NZ LYS A 5 1.888 -13.383 -7.163 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.048 -7.780 -4.595 1.00 0.00 H new ATOM 0 HA LYS A 5 0.284 -7.375 -5.155 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.359 -9.710 -5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.811 -8.909 -6.400 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.032 -9.849 -4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.587 -10.761 -3.987 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.151 -11.010 -6.596 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.301 -12.103 -5.235 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.858 -12.676 -5.454 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.753 -11.624 -6.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.066 -13.920 -7.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.410 -12.994 -7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.512 -14.014 -6.620 1.00 0.00 H new ATOM 89 N ILE A 6 0.839 -8.440 -2.187 1.00 0.00 N ATOM 90 CA ILE A 6 0.211 -8.644 -0.868 1.00 0.00 C ATOM 91 C ILE A 6 0.019 -7.297 -0.159 1.00 0.00 C ATOM 92 O ILE A 6 -1.066 -7.009 0.343 1.00 0.00 O ATOM 93 CB ILE A 6 1.034 -9.636 -0.007 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.184 -10.997 -0.730 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.358 -9.824 1.364 1.00 0.00 C ATOM 96 CD1 ILE A 6 2.046 -12.024 0.014 1.00 0.00 C ATOM 0 H ILE A 6 1.849 -8.309 -2.129 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.773 -9.089 -1.014 1.00 0.00 H new ATOM 0 HB ILE A 6 2.032 -9.223 0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.192 -11.421 -0.888 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.617 -10.824 -1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.941 -10.522 1.964 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.302 -8.864 1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.648 -10.219 1.223 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.095 -12.946 -0.566 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.052 -11.626 0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.605 -12.232 0.989 1.00 0.00 H new ATOM 108 N LEU A 7 1.044 -6.438 -0.163 1.00 0.00 N ATOM 109 CA LEU A 7 1.034 -5.129 0.498 1.00 0.00 C ATOM 110 C LEU A 7 -0.081 -4.207 -0.028 1.00 0.00 C ATOM 111 O LEU A 7 -0.620 -3.409 0.734 1.00 0.00 O ATOM 112 CB LEU A 7 2.433 -4.508 0.327 1.00 0.00 C ATOM 113 CG LEU A 7 2.667 -3.179 1.073 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.453 -3.295 2.584 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.107 -2.721 0.836 1.00 0.00 C ATOM 0 H LEU A 7 1.924 -6.639 -0.637 1.00 0.00 H new ATOM 0 HA LEU A 7 0.810 -5.257 1.557 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.176 -5.230 0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.611 -4.344 -0.736 1.00 0.00 H new ATOM 0 HG LEU A 7 1.941 -2.466 0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.633 -2.327 3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.429 -3.610 2.783 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.145 -4.031 2.994 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.281 -1.781 1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.796 -3.478 1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.272 -2.577 -0.232 1.00 0.00 H new ATOM 127 N CYS A 8 -0.493 -4.367 -1.288 1.00 0.00 N ATOM 128 CA CYS A 8 -1.644 -3.676 -1.881 1.00 0.00 C ATOM 129 C CYS A 8 -2.969 -3.989 -1.156 1.00 0.00 C ATOM 130 O CYS A 8 -3.786 -3.093 -0.940 1.00 0.00 O ATOM 131 CB CYS A 8 -1.693 -4.062 -3.369 1.00 0.00 C ATOM 132 SG CYS A 8 -3.139 -3.542 -4.337 1.00 0.00 S ATOM 0 H CYS A 8 -0.025 -4.995 -1.941 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.520 -2.599 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.804 -3.653 -3.850 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.620 -5.148 -3.435 1.00 0.00 H new ATOM 137 N ALA A 9 -3.175 -5.231 -0.706 1.00 0.00 N ATOM 138 CA ALA A 9 -4.370 -5.595 0.057 1.00 0.00 C ATOM 139 C ALA A 9 -4.356 -4.929 1.444 1.00 0.00 C ATOM 140 O ALA A 9 -5.350 -4.335 1.861 1.00 0.00 O ATOM 141 CB ALA A 9 -4.460 -7.124 0.142 1.00 0.00 C ATOM 0 H ALA A 9 -2.526 -6.003 -0.859 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.262 -5.228 -0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.347 -7.405 0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.524 -7.541 -0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.572 -7.514 0.641 1.00 0.00 H new ATOM 147 N ILE A 10 -3.200 -4.946 2.117 1.00 0.00 N ATOM 148 CA ILE A 10 -2.992 -4.330 3.438 1.00 0.00 C ATOM 149 C ILE A 10 -3.152 -2.803 3.377 1.00 0.00 C ATOM 150 O ILE A 10 -3.805 -2.215 4.239 1.00 0.00 O ATOM 151 CB ILE A 10 -1.595 -4.715 3.982 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.324 -6.239 3.956 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.379 -4.155 5.399 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.298 -7.106 4.767 1.00 0.00 C ATOM 0 H ILE A 10 -2.362 -5.398 1.752 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.755 -4.709 4.118 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.874 -4.259 3.304 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.345 -6.575 2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.315 -6.416 4.327 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.390 -4.441 5.756 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.457 -3.068 5.376 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.137 -4.559 6.069 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.013 -8.154 4.677 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.263 -6.809 5.815 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.310 -6.971 4.385 1.00 0.00 H new ATOM 166 N ALA A 11 -2.624 -2.161 2.330 1.00 0.00 N ATOM 167 CA ALA A 11 -2.724 -0.720 2.102 1.00 0.00 C ATOM 168 C ALA A 11 -4.184 -0.239 2.050 1.00 0.00 C ATOM 169 O ALA A 11 -4.511 0.820 2.590 1.00 0.00 O ATOM 170 CB ALA A 11 -1.992 -0.398 0.791 1.00 0.00 C ATOM 0 H ALA A 11 -2.102 -2.644 1.599 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.263 -0.192 2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.050 0.673 0.595 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.947 -0.695 0.876 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.459 -0.943 -0.030 1.00 0.00 H new ATOM 176 N LYS A 12 -5.071 -1.039 1.449 1.00 0.00 N ATOM 177 CA LYS A 12 -6.516 -0.774 1.359 1.00 0.00 C ATOM 178 C LYS A 12 -7.276 -1.198 2.624 1.00 0.00 C ATOM 179 O LYS A 12 -8.190 -0.485 3.042 1.00 0.00 O ATOM 180 CB LYS A 12 -7.067 -1.432 0.082 1.00 0.00 C ATOM 181 CG LYS A 12 -6.441 -0.775 -1.163 1.00 0.00 C ATOM 182 CD LYS A 12 -6.955 -1.324 -2.498 1.00 0.00 C ATOM 183 CE LYS A 12 -6.669 -2.822 -2.675 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.033 -3.283 -4.042 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.799 -1.913 0.999 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.673 0.303 1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.847 -2.499 0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.152 -1.331 0.050 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.633 0.297 -1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.360 -0.907 -1.123 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.029 -1.153 -2.566 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.492 -0.771 -3.315 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.612 -3.017 -2.492 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.231 -3.392 -1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.829 -4.299 -4.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.047 -3.118 -4.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.478 -2.755 -4.746 1.00 0.00 H new ATOM 198 N LYS A 13 -6.857 -2.281 3.295 1.00 0.00 N ATOM 199 CA LYS A 13 -7.387 -2.745 4.588 1.00 0.00 C ATOM 200 C LYS A 13 -7.207 -1.715 5.713 1.00 0.00 C ATOM 201 O LYS A 13 -8.128 -1.496 6.500 1.00 0.00 O ATOM 202 CB LYS A 13 -6.676 -4.068 4.935 1.00 0.00 C ATOM 203 CG LYS A 13 -7.400 -4.912 5.986 1.00 0.00 C ATOM 204 CD LYS A 13 -8.640 -5.587 5.388 1.00 0.00 C ATOM 205 CE LYS A 13 -9.266 -6.479 6.455 1.00 0.00 C ATOM 206 NZ LYS A 13 -10.478 -7.179 5.956 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.112 -2.881 2.940 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.463 -2.891 4.497 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.565 -4.658 4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.671 -3.844 5.294 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.722 -5.670 6.379 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.694 -4.281 6.825 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.356 -4.836 5.054 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.366 -6.177 4.514 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.534 -7.215 6.787 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.528 -5.875 7.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.871 -7.774 6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.188 -6.478 5.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.224 -7.776 5.143 1.00 0.00 H new ATOM 220 N LYS A 14 -6.034 -1.069 5.770 1.00 0.00 N ATOM 221 CA LYS A 14 -5.668 -0.041 6.768 1.00 0.00 C ATOM 222 C LYS A 14 -6.010 1.395 6.334 1.00 0.00 C ATOM 223 O LYS A 14 -5.952 2.307 7.158 1.00 0.00 O ATOM 224 CB LYS A 14 -4.168 -0.174 7.121 1.00 0.00 C ATOM 225 CG LYS A 14 -3.844 -1.232 8.191 1.00 0.00 C ATOM 226 CD LYS A 14 -4.233 -2.673 7.822 1.00 0.00 C ATOM 227 CE LYS A 14 -3.658 -3.708 8.802 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.251 -3.600 10.163 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.285 -1.250 5.102 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.276 -0.226 7.654 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.616 -0.417 6.213 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.804 0.794 7.466 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.774 -1.202 8.397 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.354 -0.960 9.115 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.319 -2.759 7.804 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.879 -2.895 6.815 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.835 -4.710 8.411 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.578 -3.578 8.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.829 -4.320 10.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.061 -2.654 10.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.278 -3.751 10.107 1.00 0.00 H new ATOM 242 N GLY A 15 -6.340 1.615 5.057 1.00 0.00 N ATOM 243 CA GLY A 15 -6.540 2.953 4.477 1.00 0.00 C ATOM 244 C GLY A 15 -5.243 3.769 4.341 1.00 0.00 C ATOM 245 O GLY A 15 -5.283 5.002 4.321 1.00 0.00 O ATOM 0 H GLY A 15 -6.478 0.860 4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.997 2.848 3.493 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.244 3.507 5.098 1.00 0.00 H new ATOM 249 N LYS A 16 -4.090 3.088 4.278 1.00 0.00 N ATOM 250 CA LYS A 16 -2.730 3.663 4.265 1.00 0.00 C ATOM 251 C LYS A 16 -2.160 3.859 2.846 1.00 0.00 C ATOM 252 O LYS A 16 -1.041 4.341 2.691 1.00 0.00 O ATOM 253 CB LYS A 16 -1.848 2.780 5.176 1.00 0.00 C ATOM 254 CG LYS A 16 -0.541 3.458 5.629 1.00 0.00 C ATOM 255 CD LYS A 16 0.185 2.684 6.740 1.00 0.00 C ATOM 256 CE LYS A 16 0.671 1.304 6.273 1.00 0.00 C ATOM 257 NZ LYS A 16 1.452 0.615 7.335 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.076 2.069 4.232 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.754 4.680 4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.423 2.497 6.058 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.603 1.860 4.646 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.124 3.561 4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.764 4.465 5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.037 3.268 7.088 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.485 2.561 7.591 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.185 0.691 5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.287 1.416 5.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.766 -0.314 6.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.282 1.190 7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.855 0.487 8.177 1.00 0.00 H new ATOM 271 N CYS A 17 -2.913 3.492 1.804 1.00 0.00 N ATOM 272 CA CYS A 17 -2.476 3.516 0.407 1.00 0.00 C ATOM 273 C CYS A 17 -2.237 4.947 -0.111 1.00 0.00 C ATOM 274 O CYS A 17 -3.176 5.678 -0.439 1.00 0.00 O ATOM 275 CB CYS A 17 -3.524 2.775 -0.426 1.00 0.00 C ATOM 276 SG CYS A 17 -2.952 2.218 -2.038 1.00 0.00 S ATOM 0 H CYS A 17 -3.871 3.161 1.914 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.511 3.017 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.871 1.910 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.384 3.430 -0.568 1.00 0.00 H new ATOM 281 N LYS A 18 -0.961 5.343 -0.158 1.00 0.00 N ATOM 282 CA LYS A 18 -0.478 6.706 -0.460 1.00 0.00 C ATOM 283 C LYS A 18 0.828 6.681 -1.262 1.00 0.00 C ATOM 284 O LYS A 18 1.483 5.642 -1.358 1.00 0.00 O ATOM 285 CB LYS A 18 -0.281 7.488 0.858 1.00 0.00 C ATOM 286 CG LYS A 18 -1.595 7.779 1.606 1.00 0.00 C ATOM 287 CD LYS A 18 -1.392 8.627 2.869 1.00 0.00 C ATOM 288 CE LYS A 18 -0.577 7.886 3.940 1.00 0.00 C ATOM 289 NZ LYS A 18 -0.448 8.692 5.182 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.195 4.694 0.021 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.228 7.204 -1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.381 6.920 1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.219 8.431 0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.282 8.295 0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.067 6.836 1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.883 9.554 2.604 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.363 8.902 3.280 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.057 6.935 4.171 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.414 7.656 3.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.108 8.162 5.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.032 9.589 4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.394 8.890 5.567 1.00 0.00 H new ATOM 303 N GLY A 19 1.193 7.824 -1.847 1.00 0.00 N ATOM 304 CA GLY A 19 2.436 8.006 -2.607 1.00 0.00 C ATOM 305 C GLY A 19 2.592 6.963 -3.728 1.00 0.00 C ATOM 306 O GLY A 19 1.665 6.808 -4.530 1.00 0.00 O ATOM 0 H GLY A 19 0.622 8.668 -1.806 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.452 9.006 -3.040 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.287 7.938 -1.929 1.00 0.00 H new ATOM 310 N PRO A 20 3.712 6.212 -3.792 1.00 0.00 N ATOM 311 CA PRO A 20 3.898 5.178 -4.807 1.00 0.00 C ATOM 312 C PRO A 20 2.903 4.018 -4.656 1.00 0.00 C ATOM 313 O PRO A 20 2.434 3.496 -5.662 1.00 0.00 O ATOM 314 CB PRO A 20 5.352 4.717 -4.654 1.00 0.00 C ATOM 315 CG PRO A 20 5.659 4.979 -3.182 1.00 0.00 C ATOM 316 CD PRO A 20 4.851 6.242 -2.882 1.00 0.00 C ATOM 0 HA PRO A 20 3.704 5.568 -5.806 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.467 3.663 -4.906 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.021 5.276 -5.309 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.353 4.145 -2.551 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.725 5.132 -3.013 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.521 6.257 -1.843 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.453 7.137 -3.038 1.00 0.00 H new ATOM 324 N LEU A 21 2.504 3.639 -3.433 1.00 0.00 N ATOM 325 CA LEU A 21 1.591 2.508 -3.204 1.00 0.00 C ATOM 326 C LEU A 21 0.202 2.768 -3.820 1.00 0.00 C ATOM 327 O LEU A 21 -0.385 1.880 -4.433 1.00 0.00 O ATOM 328 CB LEU A 21 1.511 2.210 -1.688 1.00 0.00 C ATOM 329 CG LEU A 21 1.447 0.721 -1.285 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.334 -0.069 -1.972 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.768 0.005 -1.563 1.00 0.00 C ATOM 0 H LEU A 21 2.804 4.106 -2.577 1.00 0.00 H new ATOM 0 HA LEU A 21 1.985 1.625 -3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.380 2.658 -1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.630 2.711 -1.287 1.00 0.00 H new ATOM 0 HG LEU A 21 1.234 0.746 -0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.360 -1.105 -1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.632 0.370 -1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.479 -0.037 -3.052 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.685 -1.041 -1.267 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.997 0.063 -2.627 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.567 0.481 -0.994 1.00 0.00 H new ATOM 343 N LYS A 22 -0.279 4.014 -3.745 1.00 0.00 N ATOM 344 CA LYS A 22 -1.537 4.474 -4.366 1.00 0.00 C ATOM 345 C LYS A 22 -1.522 4.317 -5.886 1.00 0.00 C ATOM 346 O LYS A 22 -2.529 3.912 -6.460 1.00 0.00 O ATOM 347 CB LYS A 22 -1.797 5.927 -3.946 1.00 0.00 C ATOM 348 CG LYS A 22 -3.212 6.436 -4.276 1.00 0.00 C ATOM 349 CD LYS A 22 -3.254 7.966 -4.217 1.00 0.00 C ATOM 350 CE LYS A 22 -4.675 8.549 -4.211 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.432 8.235 -5.449 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.206 4.754 -3.238 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.354 3.846 -4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.631 6.018 -2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.068 6.571 -4.437 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.506 6.095 -5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.930 6.018 -3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.731 8.300 -3.321 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.710 8.368 -5.072 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.219 8.160 -3.350 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.618 9.631 -4.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.231 8.894 -5.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.805 8.331 -6.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.791 7.260 -5.399 1.00 0.00 H new ATOM 365 N LEU A 23 -0.378 4.571 -6.521 1.00 0.00 N ATOM 366 CA LEU A 23 -0.167 4.347 -7.959 1.00 0.00 C ATOM 367 C LEU A 23 -0.029 2.849 -8.313 1.00 0.00 C ATOM 368 O LEU A 23 -0.631 2.387 -9.283 1.00 0.00 O ATOM 369 CB LEU A 23 1.056 5.174 -8.403 1.00 0.00 C ATOM 370 CG LEU A 23 1.386 5.093 -9.907 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.253 5.627 -10.788 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.642 5.917 -10.197 1.00 0.00 C ATOM 0 H LEU A 23 0.444 4.944 -6.047 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.047 4.681 -8.508 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.885 6.218 -8.140 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.926 4.841 -7.837 1.00 0.00 H new ATOM 0 HG LEU A 23 1.535 4.039 -10.143 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.539 5.546 -11.837 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.651 5.043 -10.612 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.063 6.672 -10.543 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.877 5.861 -11.260 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.468 6.956 -9.918 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.478 5.522 -9.620 1.00 0.00 H new ATOM 384 N VAL A 24 0.715 2.079 -7.511 1.00 0.00 N ATOM 385 CA VAL A 24 0.962 0.629 -7.690 1.00 0.00 C ATOM 386 C VAL A 24 -0.320 -0.203 -7.549 1.00 0.00 C ATOM 387 O VAL A 24 -0.539 -1.154 -8.300 1.00 0.00 O ATOM 388 CB VAL A 24 2.013 0.164 -6.654 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.170 -1.358 -6.532 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.398 0.731 -6.986 1.00 0.00 C ATOM 0 H VAL A 24 1.183 2.455 -6.686 1.00 0.00 H new ATOM 0 HA VAL A 24 1.333 0.473 -8.703 1.00 0.00 H new ATOM 0 HB VAL A 24 1.629 0.541 -5.706 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.928 -1.587 -5.783 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.219 -1.799 -6.233 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.475 -1.771 -7.494 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.119 0.389 -6.243 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.705 0.387 -7.974 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.357 1.820 -6.978 1.00 0.00 H new ATOM 400 N CYS A 25 -1.169 0.160 -6.588 1.00 0.00 N ATOM 401 CA CYS A 25 -2.360 -0.582 -6.161 1.00 0.00 C ATOM 402 C CYS A 25 -3.671 0.036 -6.695 1.00 0.00 C ATOM 403 O CYS A 25 -4.746 -0.557 -6.578 1.00 0.00 O ATOM 404 CB CYS A 25 -2.298 -0.615 -4.631 1.00 0.00 C ATOM 405 SG CYS A 25 -3.518 -1.626 -3.767 1.00 0.00 S ATOM 0 H CYS A 25 -1.040 1.022 -6.058 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.364 -1.591 -6.574 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.307 -0.965 -4.342 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.393 0.409 -4.269 1.00 0.00 H new ATOM 410 N LYS A 26 -3.563 1.226 -7.304 1.00 0.00 N ATOM 411 CA LYS A 26 -4.643 2.052 -7.867 1.00 0.00 C ATOM 412 C LYS A 26 -5.760 2.338 -6.850 1.00 0.00 C ATOM 413 O LYS A 26 -6.906 1.905 -7.006 1.00 0.00 O ATOM 414 CB LYS A 26 -5.077 1.493 -9.239 1.00 0.00 C ATOM 415 CG LYS A 26 -5.231 2.616 -10.272 1.00 0.00 C ATOM 416 CD LYS A 26 -6.416 3.554 -9.991 1.00 0.00 C ATOM 417 CE LYS A 26 -6.441 4.678 -11.031 1.00 0.00 C ATOM 418 NZ LYS A 26 -7.620 5.566 -10.850 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.652 1.669 -7.425 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.271 3.054 -8.078 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.340 0.771 -9.590 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.022 0.959 -9.135 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.313 3.203 -10.298 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.355 2.174 -11.261 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.351 2.995 -10.023 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.330 3.974 -8.989 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.527 5.266 -10.954 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.459 4.248 -12.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.604 6.315 -11.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.493 5.009 -10.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.589 5.996 -9.904 1.00 0.00 H new ATOM 432 N CYS A 27 -5.389 3.060 -5.790 1.00 0.00 N ATOM 433 CA CYS A 27 -6.253 3.388 -4.647 1.00 0.00 C ATOM 434 C CYS A 27 -6.977 4.738 -4.828 1.00 0.00 C ATOM 435 O CYS A 27 -6.396 5.658 -5.450 1.00 0.00 O ATOM 436 CB CYS A 27 -5.417 3.327 -3.360 1.00 0.00 C ATOM 437 SG CYS A 27 -4.670 1.718 -3.003 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.122 4.875 -4.340 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.449 3.446 -5.698 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.052 2.650 -4.578 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.624 4.072 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.051 3.610 -2.520 1.00 0.00 H new