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+ -173:sc= 1.32 (180deg=1.25) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.034 -8.382 2.943 1.00 0.00 N ATOM 11 CA LEU A 2 5.130 -8.639 1.811 1.00 0.00 C ATOM 12 C LEU A 2 5.580 -7.896 0.532 1.00 0.00 C ATOM 13 O LEU A 2 6.052 -6.756 0.628 1.00 0.00 O ATOM 14 CB LEU A 2 3.694 -8.211 2.175 1.00 0.00 C ATOM 15 CG LEU A 2 3.038 -8.969 3.344 1.00 0.00 C ATOM 16 CD1 LEU A 2 1.679 -8.341 3.654 1.00 0.00 C ATOM 17 CD2 LEU A 2 2.832 -10.451 3.026 1.00 0.00 C ATOM 0 HA LEU A 2 5.160 -9.709 1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.704 -7.148 2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.066 -8.331 1.292 1.00 0.00 H new ATOM 0 HG LEU A 2 3.708 -8.895 4.201 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.212 -8.875 4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.816 -7.295 3.928 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.040 -8.404 2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.367 -10.945 3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.186 -10.550 2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.796 -10.916 2.819 1.00 0.00 H new ATOM 29 N PRO A 3 5.385 -8.477 -0.669 1.00 0.00 N ATOM 30 CA PRO A 3 5.532 -7.762 -1.935 1.00 0.00 C ATOM 31 C PRO A 3 4.379 -6.762 -2.124 1.00 0.00 C ATOM 32 O PRO A 3 3.275 -6.971 -1.614 1.00 0.00 O ATOM 33 CB PRO A 3 5.544 -8.852 -3.011 1.00 0.00 C ATOM 34 CG PRO A 3 4.633 -9.925 -2.416 1.00 0.00 C ATOM 35 CD PRO A 3 4.903 -9.830 -0.913 1.00 0.00 C ATOM 0 HA PRO A 3 6.444 -7.166 -1.979 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.166 -8.483 -3.964 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.550 -9.230 -3.192 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.585 -9.736 -2.648 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.872 -10.915 -2.805 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.996 -10.029 -0.342 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.643 -10.568 -0.603 1.00 0.00 H new ATOM 43 N ARG A 4 4.609 -5.689 -2.890 1.00 0.00 N ATOM 44 CA ARG A 4 3.684 -4.540 -3.020 1.00 0.00 C ATOM 45 C ARG A 4 2.251 -4.902 -3.440 1.00 0.00 C ATOM 46 O ARG A 4 1.301 -4.284 -2.959 1.00 0.00 O ATOM 47 CB ARG A 4 4.312 -3.458 -3.902 1.00 0.00 C ATOM 48 CG ARG A 4 4.533 -3.855 -5.367 1.00 0.00 C ATOM 49 CD ARG A 4 5.186 -2.676 -6.089 1.00 0.00 C ATOM 50 NE ARG A 4 6.636 -2.578 -5.817 1.00 0.00 N ATOM 51 CZ ARG A 4 7.468 -1.668 -6.295 1.00 0.00 C ATOM 52 NH1 ARG A 4 7.076 -0.726 -7.105 1.00 0.00 N ATOM 53 NH2 ARG A 4 8.727 -1.689 -5.964 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.456 -5.586 -3.449 1.00 0.00 H new ATOM 0 HA ARG A 4 3.549 -4.138 -2.016 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.675 -2.574 -3.874 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.272 -3.173 -3.471 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.169 -4.738 -5.430 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.584 -4.111 -5.839 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.027 -2.778 -7.162 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.699 -1.751 -5.782 1.00 0.00 H new ATOM 0 HE ARG A 4 7.035 -3.284 -5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.098 -0.673 -7.391 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.747 -0.041 -7.453 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.076 -2.410 -5.333 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.364 -0.984 -6.336 1.00 0.00 H new ATOM 67 N LYS A 5 2.081 -5.948 -4.257 1.00 0.00 N ATOM 68 CA LYS A 5 0.769 -6.453 -4.712 1.00 0.00 C ATOM 69 C LYS A 5 -0.053 -7.149 -3.614 1.00 0.00 C ATOM 70 O LYS A 5 -1.282 -7.139 -3.685 1.00 0.00 O ATOM 71 CB LYS A 5 0.956 -7.334 -5.962 1.00 0.00 C ATOM 72 CG LYS A 5 1.684 -8.664 -5.697 1.00 0.00 C ATOM 73 CD LYS A 5 1.917 -9.438 -7.001 1.00 0.00 C ATOM 74 CE LYS A 5 2.621 -10.770 -6.709 1.00 0.00 C ATOM 75 NZ LYS A 5 2.853 -11.550 -7.953 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.865 -6.482 -4.631 1.00 0.00 H new ATOM 0 HA LYS A 5 0.166 -5.586 -4.979 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.023 -7.548 -6.391 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.515 -6.770 -6.709 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.640 -8.468 -5.212 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.096 -9.273 -5.010 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.964 -9.623 -7.498 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.522 -8.841 -7.684 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.574 -10.578 -6.216 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.017 -11.358 -6.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.330 -12.444 -7.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.941 -11.754 -8.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.450 -10.999 -8.602 1.00 0.00 H new ATOM 89 N ILE A 6 0.601 -7.700 -2.584 1.00 0.00 N ATOM 90 CA ILE A 6 -0.051 -8.284 -1.394 1.00 0.00 C ATOM 91 C ILE A 6 -0.139 -7.247 -0.267 1.00 0.00 C ATOM 92 O ILE A 6 -1.179 -7.130 0.381 1.00 0.00 O ATOM 93 CB ILE A 6 0.659 -9.583 -0.933 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.740 -10.609 -2.089 1.00 0.00 C ATOM 95 CG2 ILE A 6 -0.099 -10.186 0.266 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.457 -11.920 -1.740 1.00 0.00 C ATOM 0 H ILE A 6 1.619 -7.756 -2.549 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.068 -8.566 -1.667 1.00 0.00 H new ATOM 0 HB ILE A 6 1.677 -9.338 -0.631 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.272 -10.842 -2.420 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.252 -10.145 -2.932 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.400 -11.099 0.590 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.112 -9.469 1.087 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.122 -10.417 -0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.463 -12.574 -2.612 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.483 -11.705 -1.440 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.935 -12.413 -0.920 1.00 0.00 H new ATOM 108 N LEU A 7 0.900 -6.421 -0.082 1.00 0.00 N ATOM 109 CA LEU A 7 0.900 -5.295 0.863 1.00 0.00 C ATOM 110 C LEU A 7 -0.269 -4.333 0.582 1.00 0.00 C ATOM 111 O LEU A 7 -0.853 -3.793 1.515 1.00 0.00 O ATOM 112 CB LEU A 7 2.280 -4.603 0.789 1.00 0.00 C ATOM 113 CG LEU A 7 2.687 -3.618 1.910 1.00 0.00 C ATOM 114 CD1 LEU A 7 1.950 -2.277 1.889 1.00 0.00 C ATOM 115 CD2 LEU A 7 2.548 -4.212 3.312 1.00 0.00 C ATOM 0 H LEU A 7 1.778 -6.518 -0.592 1.00 0.00 H new ATOM 0 HA LEU A 7 0.744 -5.652 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.038 -5.385 0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.327 -4.063 -0.157 1.00 0.00 H new ATOM 0 HG LEU A 7 3.737 -3.431 1.686 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.303 -1.655 2.712 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.142 -1.771 0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.879 -2.449 1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.849 -3.471 4.053 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.510 -4.497 3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.186 -5.092 3.399 1.00 0.00 H new ATOM 127 N CYS A 8 -0.708 -4.206 -0.675 1.00 0.00 N ATOM 128 CA CYS A 8 -1.877 -3.402 -1.047 1.00 0.00 C ATOM 129 C CYS A 8 -3.178 -3.834 -0.339 1.00 0.00 C ATOM 130 O CYS A 8 -4.016 -2.990 -0.016 1.00 0.00 O ATOM 131 CB CYS A 8 -2.049 -3.438 -2.569 1.00 0.00 C ATOM 132 SG CYS A 8 -3.389 -2.356 -3.125 1.00 0.00 S ATOM 0 H CYS A 8 -0.258 -4.662 -1.469 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.687 -2.383 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.117 -3.136 -3.047 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.253 -4.460 -2.887 1.00 0.00 H new ATOM 137 N ALA A 9 -3.339 -5.124 -0.024 1.00 0.00 N ATOM 138 CA ALA A 9 -4.500 -5.620 0.719 1.00 0.00 C ATOM 139 C ALA A 9 -4.506 -5.126 2.179 1.00 0.00 C ATOM 140 O ALA A 9 -5.567 -4.931 2.769 1.00 0.00 O ATOM 141 CB ALA A 9 -4.507 -7.149 0.639 1.00 0.00 C ATOM 0 H ALA A 9 -2.669 -5.851 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.411 -5.226 0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.365 -7.538 1.187 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.572 -7.458 -0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.589 -7.540 1.077 1.00 0.00 H new ATOM 147 N ILE A 10 -3.320 -4.859 2.737 1.00 0.00 N ATOM 148 CA ILE A 10 -3.129 -4.196 4.033 1.00 0.00 C ATOM 149 C ILE A 10 -3.333 -2.683 3.874 1.00 0.00 C ATOM 150 O ILE A 10 -4.093 -2.073 4.623 1.00 0.00 O ATOM 151 CB ILE A 10 -1.718 -4.499 4.599 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.263 -5.969 4.433 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.644 -4.040 6.064 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.161 -7.028 5.084 1.00 0.00 C ATOM 0 H ILE A 10 -2.439 -5.106 2.286 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.865 -4.581 4.739 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.008 -3.930 3.998 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.190 -6.188 3.368 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.260 -6.067 4.848 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.652 -4.253 6.462 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.835 -2.968 6.120 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.392 -4.573 6.650 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.745 -8.019 4.903 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.216 -6.848 6.158 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.161 -6.971 4.655 1.00 0.00 H new ATOM 166 N ALA A 11 -2.701 -2.088 2.858 1.00 0.00 N ATOM 167 CA ALA A 11 -2.703 -0.653 2.581 1.00 0.00 C ATOM 168 C ALA A 11 -4.123 -0.084 2.418 1.00 0.00 C ATOM 169 O ALA A 11 -4.418 0.991 2.939 1.00 0.00 O ATOM 170 CB ALA A 11 -1.856 -0.407 1.321 1.00 0.00 C ATOM 0 H ALA A 11 -2.152 -2.617 2.180 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.273 -0.129 3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.843 0.659 1.094 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.837 -0.754 1.494 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.287 -0.951 0.481 1.00 0.00 H new ATOM 176 N LYS A 12 -5.019 -0.811 1.738 1.00 0.00 N ATOM 177 CA LYS A 12 -6.421 -0.403 1.531 1.00 0.00 C ATOM 178 C LYS A 12 -7.326 -0.716 2.730 1.00 0.00 C ATOM 179 O LYS A 12 -8.248 0.051 3.006 1.00 0.00 O ATOM 180 CB LYS A 12 -6.948 -1.035 0.233 1.00 0.00 C ATOM 181 CG LYS A 12 -6.170 -0.509 -0.988 1.00 0.00 C ATOM 182 CD LYS A 12 -6.709 -1.004 -2.335 1.00 0.00 C ATOM 183 CE LYS A 12 -6.804 -2.533 -2.421 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.198 -2.977 -3.786 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.792 -1.709 1.310 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.443 0.683 1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.856 -2.120 0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.008 -0.810 0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.193 0.581 -0.978 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.125 -0.807 -0.895 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.697 -0.575 -2.504 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.062 -0.641 -3.134 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.843 -2.974 -2.157 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.532 -2.895 -1.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.253 -4.015 -3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.126 -2.575 -4.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.490 -2.651 -4.475 1.00 0.00 H new ATOM 198 N LYS A 13 -7.033 -1.782 3.489 1.00 0.00 N ATOM 199 CA LYS A 13 -7.749 -2.146 4.732 1.00 0.00 C ATOM 200 C LYS A 13 -7.478 -1.156 5.877 1.00 0.00 C ATOM 201 O LYS A 13 -8.404 -0.785 6.600 1.00 0.00 O ATOM 202 CB LYS A 13 -7.376 -3.592 5.103 1.00 0.00 C ATOM 203 CG LYS A 13 -8.162 -4.141 6.306 1.00 0.00 C ATOM 204 CD LYS A 13 -7.780 -5.587 6.657 1.00 0.00 C ATOM 205 CE LYS A 13 -8.123 -6.576 5.533 1.00 0.00 C ATOM 206 NZ LYS A 13 -7.845 -7.980 5.934 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.280 -2.430 3.257 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.823 -2.087 4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.550 -4.236 4.241 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.310 -3.638 5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.985 -3.503 7.172 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.229 -4.094 6.089 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.711 -5.636 6.866 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.297 -5.885 7.569 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.175 -6.475 5.267 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.544 -6.330 4.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.088 -8.619 5.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.836 -8.082 6.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.416 -8.222 6.769 1.00 0.00 H new ATOM 220 N LYS A 14 -6.228 -0.695 6.014 1.00 0.00 N ATOM 221 CA LYS A 14 -5.785 0.300 7.015 1.00 0.00 C ATOM 222 C LYS A 14 -5.976 1.758 6.561 1.00 0.00 C ATOM 223 O LYS A 14 -5.847 2.671 7.380 1.00 0.00 O ATOM 224 CB LYS A 14 -4.315 0.024 7.404 1.00 0.00 C ATOM 225 CG LYS A 14 -4.123 -1.053 8.488 1.00 0.00 C ATOM 226 CD LYS A 14 -4.663 -2.451 8.133 1.00 0.00 C ATOM 227 CE LYS A 14 -4.234 -3.521 9.149 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.848 -3.319 10.490 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.467 -1.012 5.413 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.426 0.183 7.889 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.769 -0.279 6.511 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.866 0.954 7.753 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.059 -1.138 8.707 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.611 -0.715 9.402 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.751 -2.415 8.085 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.309 -2.733 7.141 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.510 -4.506 8.772 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.148 -3.510 9.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.525 -4.068 11.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.564 -2.392 10.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.884 -3.357 10.407 1.00 0.00 H new ATOM 242 N GLY A 15 -6.261 1.997 5.277 1.00 0.00 N ATOM 243 CA GLY A 15 -6.352 3.341 4.683 1.00 0.00 C ATOM 244 C GLY A 15 -4.994 4.046 4.529 1.00 0.00 C ATOM 245 O GLY A 15 -4.935 5.277 4.480 1.00 0.00 O ATOM 0 H GLY A 15 -6.439 1.250 4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.824 3.264 3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.003 3.958 5.302 1.00 0.00 H new ATOM 249 N LYS A 16 -3.899 3.273 4.484 1.00 0.00 N ATOM 250 CA LYS A 16 -2.499 3.733 4.449 1.00 0.00 C ATOM 251 C LYS A 16 -1.915 3.832 3.026 1.00 0.00 C ATOM 252 O LYS A 16 -0.790 4.299 2.860 1.00 0.00 O ATOM 253 CB LYS A 16 -1.691 2.813 5.390 1.00 0.00 C ATOM 254 CG LYS A 16 -0.315 3.380 5.789 1.00 0.00 C ATOM 255 CD LYS A 16 0.352 2.599 6.933 1.00 0.00 C ATOM 256 CE LYS A 16 0.690 1.154 6.539 1.00 0.00 C ATOM 257 NZ LYS A 16 1.417 0.451 7.630 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.968 2.255 4.470 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.441 4.762 4.803 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.274 2.632 6.293 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.548 1.848 4.904 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.342 3.369 4.919 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.431 4.422 6.088 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.265 3.113 7.236 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.311 2.591 7.798 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.228 0.615 6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.299 1.154 5.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.631 -0.523 7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.304 0.953 7.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.825 0.430 8.485 1.00 0.00 H new ATOM 271 N CYS A 17 -2.651 3.412 1.990 1.00 0.00 N ATOM 272 CA CYS A 17 -2.167 3.404 0.610 1.00 0.00 C ATOM 273 C CYS A 17 -1.965 4.829 0.061 1.00 0.00 C ATOM 274 O CYS A 17 -2.928 5.567 -0.174 1.00 0.00 O ATOM 275 CB CYS A 17 -3.131 2.608 -0.272 1.00 0.00 C ATOM 276 SG CYS A 17 -2.425 2.224 -1.887 1.00 0.00 S ATOM 0 H CYS A 17 -3.605 3.066 2.090 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.190 2.921 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.401 1.681 0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.051 3.177 -0.406 1.00 0.00 H new ATOM 281 N LYS A 18 -0.698 5.202 -0.148 1.00 0.00 N ATOM 282 CA LYS A 18 -0.236 6.523 -0.616 1.00 0.00 C ATOM 283 C LYS A 18 0.979 6.375 -1.537 1.00 0.00 C ATOM 284 O LYS A 18 1.601 5.311 -1.583 1.00 0.00 O ATOM 285 CB LYS A 18 0.118 7.414 0.597 1.00 0.00 C ATOM 286 CG LYS A 18 -1.097 7.794 1.464 1.00 0.00 C ATOM 287 CD LYS A 18 -0.735 8.693 2.657 1.00 0.00 C ATOM 288 CE LYS A 18 -0.250 10.085 2.222 1.00 0.00 C ATOM 289 NZ LYS A 18 0.023 10.958 3.394 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.078 4.560 0.012 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.039 6.994 -1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.847 6.894 1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.597 8.326 0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.832 8.305 0.843 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.570 6.884 1.834 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.606 8.801 3.303 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.043 8.210 3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.655 9.985 1.623 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.003 10.552 1.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.348 11.889 3.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.847 11.072 3.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.759 10.524 3.986 1.00 0.00 H new ATOM 303 N GLY A 19 1.322 7.443 -2.262 1.00 0.00 N ATOM 304 CA GLY A 19 2.558 7.537 -3.050 1.00 0.00 C ATOM 305 C GLY A 19 2.726 6.375 -4.046 1.00 0.00 C ATOM 306 O GLY A 19 1.781 6.083 -4.789 1.00 0.00 O ATOM 0 H GLY A 19 0.742 8.280 -2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.563 8.480 -3.596 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.413 7.555 -2.374 1.00 0.00 H new ATOM 310 N PRO A 20 3.878 5.672 -4.059 1.00 0.00 N ATOM 311 CA PRO A 20 4.117 4.541 -4.955 1.00 0.00 C ATOM 312 C PRO A 20 3.066 3.430 -4.844 1.00 0.00 C ATOM 313 O PRO A 20 2.635 2.906 -5.866 1.00 0.00 O ATOM 314 CB PRO A 20 5.517 4.019 -4.608 1.00 0.00 C ATOM 315 CG PRO A 20 6.217 5.254 -4.047 1.00 0.00 C ATOM 316 CD PRO A 20 5.089 5.958 -3.300 1.00 0.00 C ATOM 0 HA PRO A 20 4.044 4.872 -5.991 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.477 3.212 -3.877 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.031 3.628 -5.486 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.040 4.988 -3.384 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.633 5.879 -4.837 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.007 5.590 -2.277 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.269 7.031 -3.239 1.00 0.00 H new ATOM 324 N LEU A 21 2.583 3.097 -3.641 1.00 0.00 N ATOM 325 CA LEU A 21 1.601 2.013 -3.457 1.00 0.00 C ATOM 326 C LEU A 21 0.256 2.347 -4.133 1.00 0.00 C ATOM 327 O LEU A 21 -0.356 1.505 -4.789 1.00 0.00 O ATOM 328 CB LEU A 21 1.431 1.731 -1.945 1.00 0.00 C ATOM 329 CG LEU A 21 1.276 0.251 -1.538 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.249 -0.536 -2.349 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.608 -0.488 -1.640 1.00 0.00 C ATOM 0 H LEU A 21 2.855 3.563 -2.775 1.00 0.00 H new ATOM 0 HA LEU A 21 1.972 1.110 -3.942 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.295 2.141 -1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.556 2.276 -1.592 1.00 0.00 H new ATOM 0 HG LEU A 21 0.918 0.299 -0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.212 -1.564 -1.989 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.733 -0.077 -2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.534 -0.530 -3.401 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.470 -1.529 -1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.970 -0.445 -2.667 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.336 -0.019 -0.978 1.00 0.00 H new ATOM 343 N LYS A 22 -0.162 3.614 -4.041 1.00 0.00 N ATOM 344 CA LYS A 22 -1.373 4.155 -4.686 1.00 0.00 C ATOM 345 C LYS A 22 -1.206 4.263 -6.204 1.00 0.00 C ATOM 346 O LYS A 22 -2.142 3.949 -6.933 1.00 0.00 O ATOM 347 CB LYS A 22 -1.723 5.497 -4.027 1.00 0.00 C ATOM 348 CG LYS A 22 -2.933 6.200 -4.665 1.00 0.00 C ATOM 349 CD LYS A 22 -3.349 7.393 -3.798 1.00 0.00 C ATOM 350 CE LYS A 22 -4.375 8.303 -4.488 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.772 7.851 -4.274 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.345 4.315 -3.501 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.207 3.469 -4.538 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.926 5.331 -2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.858 6.157 -4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.682 6.538 -5.670 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.763 5.501 -4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.768 7.026 -2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.465 7.978 -3.544 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.264 9.320 -4.112 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.167 8.334 -5.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.416 8.426 -4.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.859 6.851 -4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.022 7.959 -3.270 1.00 0.00 H new ATOM 365 N LEU A 23 -0.016 4.620 -6.687 1.00 0.00 N ATOM 366 CA LEU A 23 0.328 4.613 -8.116 1.00 0.00 C ATOM 367 C LEU A 23 0.286 3.188 -8.707 1.00 0.00 C ATOM 368 O LEU A 23 -0.247 2.984 -9.798 1.00 0.00 O ATOM 369 CB LEU A 23 1.695 5.313 -8.273 1.00 0.00 C ATOM 370 CG LEU A 23 2.189 5.505 -9.722 1.00 0.00 C ATOM 371 CD1 LEU A 23 3.138 6.705 -9.785 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.971 4.300 -10.254 1.00 0.00 C ATOM 0 H LEU A 23 0.751 4.928 -6.090 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.413 5.165 -8.695 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.638 6.291 -7.796 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.442 4.736 -7.728 1.00 0.00 H new ATOM 0 HG LEU A 23 1.295 5.646 -10.330 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.487 6.840 -10.809 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.612 7.602 -9.460 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.992 6.528 -9.131 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.291 4.497 -11.277 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.846 4.128 -9.627 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.333 3.416 -10.237 1.00 0.00 H new ATOM 384 N VAL A 24 0.793 2.196 -7.967 1.00 0.00 N ATOM 385 CA VAL A 24 0.832 0.771 -8.351 1.00 0.00 C ATOM 386 C VAL A 24 -0.560 0.128 -8.332 1.00 0.00 C ATOM 387 O VAL A 24 -0.909 -0.624 -9.243 1.00 0.00 O ATOM 388 CB VAL A 24 1.786 0.013 -7.398 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.732 -1.515 -7.529 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.242 0.436 -7.630 1.00 0.00 C ATOM 0 H VAL A 24 1.204 2.364 -7.049 1.00 0.00 H new ATOM 0 HA VAL A 24 1.198 0.707 -9.376 1.00 0.00 H new ATOM 0 HB VAL A 24 1.438 0.282 -6.401 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.432 -1.965 -6.825 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.723 -1.863 -7.311 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.003 -1.803 -8.545 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.893 -0.111 -6.948 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.526 0.214 -8.659 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.343 1.506 -7.448 1.00 0.00 H new ATOM 400 N CYS A 25 -1.355 0.411 -7.295 1.00 0.00 N ATOM 401 CA CYS A 25 -2.554 -0.349 -6.935 1.00 0.00 C ATOM 402 C CYS A 25 -3.862 0.458 -7.053 1.00 0.00 C ATOM 403 O CYS A 25 -4.931 -0.031 -6.681 1.00 0.00 O ATOM 404 CB CYS A 25 -2.333 -0.914 -5.532 1.00 0.00 C ATOM 405 SG CYS A 25 -3.318 -2.383 -5.148 1.00 0.00 S ATOM 0 H CYS A 25 -1.177 1.195 -6.667 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.692 -1.159 -7.652 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.277 -1.160 -5.416 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.562 -0.138 -4.802 1.00 0.00 H new ATOM 410 N LYS A 26 -3.777 1.682 -7.602 1.00 0.00 N ATOM 411 CA LYS A 26 -4.881 2.620 -7.924 1.00 0.00 C ATOM 412 C LYS A 26 -5.897 2.792 -6.782 1.00 0.00 C ATOM 413 O LYS A 26 -7.111 2.871 -6.991 1.00 0.00 O ATOM 414 CB LYS A 26 -5.488 2.369 -9.323 1.00 0.00 C ATOM 415 CG LYS A 26 -6.107 0.978 -9.524 1.00 0.00 C ATOM 416 CD LYS A 26 -5.087 -0.036 -10.064 1.00 0.00 C ATOM 417 CE LYS A 26 -5.525 -1.483 -9.802 1.00 0.00 C ATOM 418 NZ LYS A 26 -6.728 -1.864 -10.588 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.870 2.076 -7.853 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.432 3.610 -8.003 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.254 3.121 -9.510 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.709 2.515 -10.071 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.507 0.619 -8.576 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.946 1.052 -10.216 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.957 0.116 -11.136 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.118 0.140 -9.597 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.705 -2.158 -10.048 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.734 -1.609 -8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.983 -2.850 -10.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.520 -1.239 -10.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.523 -1.770 -11.603 1.00 0.00 H new ATOM 432 N CYS A 27 -5.347 2.822 -5.568 1.00 0.00 N ATOM 433 CA CYS A 27 -6.052 2.951 -4.288 1.00 0.00 C ATOM 434 C CYS A 27 -6.988 4.181 -4.236 1.00 0.00 C ATOM 435 O CYS A 27 -6.574 5.272 -4.688 1.00 0.00 O ATOM 436 CB CYS A 27 -5.012 3.001 -3.159 1.00 0.00 C ATOM 437 SG CYS A 27 -3.992 1.521 -2.964 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.119 4.053 -3.713 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.337 2.753 -5.442 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.700 2.083 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.354 3.852 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.532 3.188 -2.219 1.00 0.00 H new