USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 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= 0.0706 (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+ -116:sc= 0.22 (180deg=-0.0157) 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+ 177:sc= 0.731 (180deg=0.726) USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= 1.27 (180deg=1.22) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.086 -9.161 3.296 1.00 0.00 N ATOM 2 CA GLY A 1 8.841 -8.362 3.267 1.00 0.00 C ATOM 3 C GLY A 1 7.798 -8.961 2.332 1.00 0.00 C ATOM 4 O GLY A 1 8.101 -9.851 1.534 1.00 0.00 O ATOM 0 H1 GLY A 1 10.209 -9.578 4.241 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.028 -9.920 2.587 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.897 -8.547 3.080 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.429 -8.296 4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.071 -7.345 2.949 1.00 0.00 H new ATOM 10 N LEU A 2 6.554 -8.475 2.417 1.00 0.00 N ATOM 11 CA LEU A 2 5.438 -8.915 1.563 1.00 0.00 C ATOM 12 C LEU A 2 5.569 -8.379 0.117 1.00 0.00 C ATOM 13 O LEU A 2 6.002 -7.234 -0.068 1.00 0.00 O ATOM 14 CB LEU A 2 4.100 -8.457 2.182 1.00 0.00 C ATOM 15 CG LEU A 2 3.733 -9.102 3.531 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.465 -8.446 4.079 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.485 -10.606 3.403 1.00 0.00 C ATOM 0 H LEU A 2 6.288 -7.755 3.089 1.00 0.00 H new ATOM 0 HA LEU A 2 5.466 -10.003 1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.133 -7.376 2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.301 -8.667 1.471 1.00 0.00 H new ATOM 0 HG LEU A 2 4.576 -8.950 4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.203 -8.901 5.034 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.639 -7.379 4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.647 -8.589 3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.229 -11.017 4.380 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.663 -10.781 2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.386 -11.093 3.029 1.00 0.00 H new ATOM 29 N PRO A 3 5.161 -9.150 -0.911 1.00 0.00 N ATOM 30 CA PRO A 3 5.090 -8.678 -2.295 1.00 0.00 C ATOM 31 C PRO A 3 3.916 -7.706 -2.483 1.00 0.00 C ATOM 32 O PRO A 3 2.919 -7.778 -1.762 1.00 0.00 O ATOM 33 CB PRO A 3 4.931 -9.945 -3.140 1.00 0.00 C ATOM 34 CG PRO A 3 4.131 -10.867 -2.220 1.00 0.00 C ATOM 35 CD PRO A 3 4.664 -10.518 -0.829 1.00 0.00 C ATOM 0 HA PRO A 3 5.978 -8.118 -2.589 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.402 -9.746 -4.072 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.896 -10.377 -3.407 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.059 -10.684 -2.299 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.293 -11.917 -2.462 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.877 -10.601 -0.079 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.459 -11.203 -0.534 1.00 0.00 H new ATOM 43 N ARG A 4 4.000 -6.824 -3.488 1.00 0.00 N ATOM 44 CA ARG A 4 3.035 -5.728 -3.747 1.00 0.00 C ATOM 45 C ARG A 4 1.569 -6.177 -3.763 1.00 0.00 C ATOM 46 O ARG A 4 0.720 -5.509 -3.173 1.00 0.00 O ATOM 47 CB ARG A 4 3.387 -5.046 -5.083 1.00 0.00 C ATOM 48 CG ARG A 4 4.651 -4.177 -4.991 1.00 0.00 C ATOM 49 CD ARG A 4 5.036 -3.641 -6.375 1.00 0.00 C ATOM 50 NE ARG A 4 6.082 -2.603 -6.282 1.00 0.00 N ATOM 51 CZ ARG A 4 6.518 -1.832 -7.263 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.066 -1.934 -8.482 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.428 -0.930 -7.035 1.00 0.00 N1+ ATOM 0 H ARG A 4 4.761 -6.847 -4.167 1.00 0.00 H new ATOM 0 HA ARG A 4 3.126 -5.030 -2.915 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.530 -5.808 -5.849 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.548 -4.427 -5.402 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.479 -3.346 -4.307 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.473 -4.763 -4.580 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.391 -4.462 -6.998 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.154 -3.227 -6.864 1.00 0.00 H new ATOM 0 HE ARG A 4 6.512 -2.467 -5.367 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.351 -2.627 -8.705 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.427 -1.321 -9.213 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.808 -0.815 -6.096 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.761 -0.338 -7.796 1.00 0.00 H new ATOM 67 N LYS A 5 1.277 -7.333 -4.371 1.00 0.00 N ATOM 68 CA LYS A 5 -0.084 -7.895 -4.497 1.00 0.00 C ATOM 69 C LYS A 5 -0.709 -8.351 -3.167 1.00 0.00 C ATOM 70 O LYS A 5 -1.934 -8.443 -3.075 1.00 0.00 O ATOM 71 CB LYS A 5 -0.088 -9.008 -5.563 1.00 0.00 C ATOM 72 CG LYS A 5 0.700 -10.268 -5.162 1.00 0.00 C ATOM 73 CD LYS A 5 0.729 -11.289 -6.306 1.00 0.00 C ATOM 74 CE LYS A 5 1.502 -12.543 -5.877 1.00 0.00 C ATOM 75 NZ LYS A 5 1.543 -13.557 -6.963 1.00 0.00 N1+ ATOM 0 H LYS A 5 1.992 -7.921 -4.800 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.735 -7.084 -4.825 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.120 -9.290 -5.774 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.330 -8.611 -6.488 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.719 -9.992 -4.891 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.246 -10.719 -4.280 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.289 -11.559 -6.588 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.197 -10.847 -7.186 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.519 -12.267 -5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.034 -12.975 -4.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.073 -14.391 -6.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.573 -13.838 -7.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.012 -13.152 -7.798 1.00 0.00 H new ATOM 89 N ILE A 6 0.109 -8.591 -2.136 1.00 0.00 N ATOM 90 CA ILE A 6 -0.330 -8.903 -0.763 1.00 0.00 C ATOM 91 C ILE A 6 -0.217 -7.663 0.133 1.00 0.00 C ATOM 92 O ILE A 6 -1.156 -7.336 0.858 1.00 0.00 O ATOM 93 CB ILE A 6 0.462 -10.100 -0.186 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.303 -11.353 -1.079 1.00 0.00 C ATOM 95 CG2 ILE A 6 -0.025 -10.383 1.246 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.100 -12.578 -0.615 1.00 0.00 C ATOM 0 H ILE A 6 1.124 -8.574 -2.232 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.380 -9.195 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 6 1.523 -9.849 -0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.753 -11.619 -1.123 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.610 -11.100 -2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.529 -11.226 1.659 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.139 -9.502 1.867 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.088 -10.622 1.228 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.926 -13.407 -1.302 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.163 -12.336 -0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.778 -12.863 0.387 1.00 0.00 H new ATOM 108 N LEU A 7 0.896 -6.928 0.054 1.00 0.00 N ATOM 109 CA LEU A 7 1.149 -5.713 0.838 1.00 0.00 C ATOM 110 C LEU A 7 0.060 -4.655 0.604 1.00 0.00 C ATOM 111 O LEU A 7 -0.384 -3.999 1.546 1.00 0.00 O ATOM 112 CB LEU A 7 2.566 -5.222 0.473 1.00 0.00 C ATOM 113 CG LEU A 7 3.178 -4.064 1.287 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.653 -2.691 0.868 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.005 -4.222 2.798 1.00 0.00 C ATOM 0 H LEU A 7 1.665 -7.166 -0.572 1.00 0.00 H new ATOM 0 HA LEU A 7 1.106 -5.921 1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.242 -6.074 0.550 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.552 -4.920 -0.574 1.00 0.00 H new ATOM 0 HG LEU A 7 4.242 -4.119 1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.123 -1.920 1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.889 -2.516 -0.182 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.573 -2.656 1.008 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.459 -3.372 3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.943 -4.265 3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.489 -5.142 3.125 1.00 0.00 H new ATOM 127 N CYS A 8 -0.468 -4.552 -0.619 1.00 0.00 N ATOM 128 CA CYS A 8 -1.565 -3.631 -0.926 1.00 0.00 C ATOM 129 C CYS A 8 -2.886 -4.011 -0.229 1.00 0.00 C ATOM 130 O CYS A 8 -3.686 -3.138 0.107 1.00 0.00 O ATOM 131 CB CYS A 8 -1.746 -3.533 -2.441 1.00 0.00 C ATOM 132 SG CYS A 8 -2.972 -2.280 -2.902 1.00 0.00 S ATOM 0 H CYS A 8 -0.150 -5.100 -1.418 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.292 -2.653 -0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.790 -3.292 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.054 -4.502 -2.832 1.00 0.00 H new ATOM 137 N ALA A 9 -3.110 -5.295 0.066 1.00 0.00 N ATOM 138 CA ALA A 9 -4.286 -5.738 0.821 1.00 0.00 C ATOM 139 C ALA A 9 -4.195 -5.364 2.313 1.00 0.00 C ATOM 140 O ALA A 9 -5.223 -5.277 2.984 1.00 0.00 O ATOM 141 CB ALA A 9 -4.487 -7.242 0.611 1.00 0.00 C ATOM 0 H ALA A 9 -2.485 -6.053 -0.210 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.163 -5.213 0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.361 -7.574 1.171 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.638 -7.444 -0.449 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.606 -7.779 0.961 1.00 0.00 H new ATOM 147 N ILE A 10 -2.987 -5.085 2.816 1.00 0.00 N ATOM 148 CA ILE A 10 -2.751 -4.434 4.112 1.00 0.00 C ATOM 149 C ILE A 10 -2.941 -2.919 3.969 1.00 0.00 C ATOM 150 O ILE A 10 -3.670 -2.310 4.753 1.00 0.00 O ATOM 151 CB ILE A 10 -1.339 -4.768 4.649 1.00 0.00 C ATOM 152 CG1 ILE A 10 -0.983 -6.272 4.563 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.179 -4.230 6.082 1.00 0.00 C ATOM 154 CD1 ILE A 10 -1.887 -7.213 5.372 1.00 0.00 C ATOM 0 H ILE A 10 -2.124 -5.311 2.321 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.474 -4.813 4.835 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.624 -4.266 3.996 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.016 -6.576 3.517 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.045 -6.404 4.901 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.182 -4.470 6.452 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.315 -3.149 6.082 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.926 -4.690 6.729 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.551 -8.242 5.242 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.838 -6.946 6.428 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.915 -7.120 5.021 1.00 0.00 H new ATOM 166 N ALA A 11 -2.350 -2.315 2.930 1.00 0.00 N ATOM 167 CA ALA A 11 -2.408 -0.874 2.670 1.00 0.00 C ATOM 168 C ALA A 11 -3.854 -0.349 2.593 1.00 0.00 C ATOM 169 O ALA A 11 -4.168 0.689 3.178 1.00 0.00 O ATOM 170 CB ALA A 11 -1.637 -0.574 1.373 1.00 0.00 C ATOM 0 H ALA A 11 -1.808 -2.826 2.234 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.943 -0.351 3.506 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.672 0.496 1.168 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.599 -0.888 1.486 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.092 -1.117 0.545 1.00 0.00 H new ATOM 176 N LYS A 12 -4.750 -1.085 1.927 1.00 0.00 N ATOM 177 CA LYS A 12 -6.168 -0.720 1.758 1.00 0.00 C ATOM 178 C LYS A 12 -7.022 -0.971 3.009 1.00 0.00 C ATOM 179 O LYS A 12 -7.977 -0.227 3.238 1.00 0.00 O ATOM 180 CB LYS A 12 -6.727 -1.443 0.521 1.00 0.00 C ATOM 181 CG LYS A 12 -6.051 -0.929 -0.764 1.00 0.00 C ATOM 182 CD LYS A 12 -6.536 -1.617 -2.046 1.00 0.00 C ATOM 183 CE LYS A 12 -6.346 -3.140 -2.024 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.720 -3.753 -3.326 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.509 -1.970 1.480 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.220 0.358 1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.566 -2.517 0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.804 -1.287 0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.228 0.143 -0.851 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.974 -1.068 -0.675 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.592 -1.391 -2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.998 -1.203 -2.899 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.307 -3.375 -1.795 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.953 -3.572 -1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.580 -4.782 -3.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.719 -3.548 -3.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.123 -3.357 -4.080 1.00 0.00 H new ATOM 198 N LYS A 13 -6.662 -1.949 3.855 1.00 0.00 N ATOM 199 CA LYS A 13 -7.299 -2.171 5.173 1.00 0.00 C ATOM 200 C LYS A 13 -6.916 -1.105 6.206 1.00 0.00 C ATOM 201 O LYS A 13 -7.779 -0.640 6.952 1.00 0.00 O ATOM 202 CB LYS A 13 -6.959 -3.574 5.706 1.00 0.00 C ATOM 203 CG LYS A 13 -7.748 -4.668 4.976 1.00 0.00 C ATOM 204 CD LYS A 13 -7.358 -6.056 5.511 1.00 0.00 C ATOM 205 CE LYS A 13 -8.088 -7.190 4.779 1.00 0.00 C ATOM 206 NZ LYS A 13 -7.627 -7.330 3.373 1.00 0.00 N1+ ATOM 0 H LYS A 13 -5.917 -2.614 3.647 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.375 -2.092 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.891 -3.758 5.590 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.176 -3.620 6.773 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.817 -4.506 5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.551 -4.615 3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.282 -6.193 5.407 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.585 -6.109 6.576 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.925 -8.128 5.309 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.161 -6.999 4.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.415 -7.121 2.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.847 -6.665 3.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.296 -8.303 3.211 1.00 0.00 H new ATOM 220 N LYS A 14 -5.640 -0.699 6.241 1.00 0.00 N ATOM 221 CA LYS A 14 -5.111 0.322 7.173 1.00 0.00 C ATOM 222 C LYS A 14 -5.384 1.765 6.716 1.00 0.00 C ATOM 223 O LYS A 14 -5.377 2.676 7.543 1.00 0.00 O ATOM 224 CB LYS A 14 -3.605 0.082 7.406 1.00 0.00 C ATOM 225 CG LYS A 14 -3.282 -0.937 8.515 1.00 0.00 C ATOM 226 CD LYS A 14 -3.853 -2.349 8.295 1.00 0.00 C ATOM 227 CE LYS A 14 -3.323 -3.363 9.320 1.00 0.00 C ATOM 228 NZ LYS A 14 -3.811 -3.094 10.701 1.00 0.00 N1+ ATOM 0 H LYS A 14 -4.929 -1.074 5.614 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.647 0.209 8.115 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.157 -0.261 6.474 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.133 1.032 7.656 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.199 -1.012 8.613 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.662 -0.552 9.461 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.941 -2.311 8.355 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.601 -2.687 7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.625 -4.367 9.021 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.233 -3.343 9.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.423 -3.807 11.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.501 -2.148 11.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.850 -3.139 10.717 1.00 0.00 H new ATOM 242 N GLY A 15 -5.613 1.980 5.417 1.00 0.00 N ATOM 243 CA GLY A 15 -5.756 3.311 4.802 1.00 0.00 C ATOM 244 C GLY A 15 -4.410 3.934 4.413 1.00 0.00 C ATOM 245 O GLY A 15 -4.317 5.134 4.144 1.00 0.00 O ATOM 0 H GLY A 15 -5.707 1.218 4.745 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.384 3.231 3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.271 3.974 5.497 1.00 0.00 H new ATOM 249 N LYS A 16 -3.355 3.112 4.388 1.00 0.00 N ATOM 250 CA LYS A 16 -1.961 3.467 4.101 1.00 0.00 C ATOM 251 C LYS A 16 -1.629 3.520 2.602 1.00 0.00 C ATOM 252 O LYS A 16 -0.508 3.891 2.254 1.00 0.00 O ATOM 253 CB LYS A 16 -1.064 2.462 4.852 1.00 0.00 C ATOM 254 CG LYS A 16 -0.991 2.688 6.374 1.00 0.00 C ATOM 255 CD LYS A 16 0.193 3.554 6.838 1.00 0.00 C ATOM 256 CE LYS A 16 0.167 4.984 6.284 1.00 0.00 C ATOM 257 NZ LYS A 16 1.289 5.797 6.826 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.459 2.116 4.580 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.780 4.484 4.448 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.433 1.454 4.664 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.056 2.515 4.440 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.918 3.157 6.703 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.931 1.719 6.869 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.196 3.596 7.927 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.123 3.074 6.535 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.229 4.955 5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.782 5.457 6.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.243 6.758 6.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.215 5.844 7.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.194 5.358 6.563 1.00 0.00 H new ATOM 271 N CYS A 17 -2.566 3.184 1.708 1.00 0.00 N ATOM 272 CA CYS A 17 -2.341 3.248 0.266 1.00 0.00 C ATOM 273 C CYS A 17 -2.448 4.690 -0.255 1.00 0.00 C ATOM 274 O CYS A 17 -3.493 5.146 -0.723 1.00 0.00 O ATOM 275 CB CYS A 17 -3.271 2.287 -0.468 1.00 0.00 C ATOM 276 SG CYS A 17 -2.665 1.926 -2.130 1.00 0.00 S ATOM 0 H CYS A 17 -3.498 2.861 1.967 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.321 2.924 0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.359 1.360 0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.270 2.720 -0.529 1.00 0.00 H new ATOM 281 N LYS A 18 -1.331 5.406 -0.137 1.00 0.00 N ATOM 282 CA LYS A 18 -1.118 6.801 -0.558 1.00 0.00 C ATOM 283 C LYS A 18 0.211 6.938 -1.314 1.00 0.00 C ATOM 284 O LYS A 18 1.065 6.050 -1.235 1.00 0.00 O ATOM 285 CB LYS A 18 -1.166 7.735 0.668 1.00 0.00 C ATOM 286 CG LYS A 18 -2.535 7.745 1.371 1.00 0.00 C ATOM 287 CD LYS A 18 -2.606 8.873 2.413 1.00 0.00 C ATOM 288 CE LYS A 18 -3.988 8.981 3.075 1.00 0.00 C ATOM 289 NZ LYS A 18 -4.198 7.965 4.141 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.492 5.006 0.282 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.917 7.093 -1.239 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.401 7.427 1.381 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.919 8.749 0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.327 7.875 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.707 6.784 1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.852 8.701 3.181 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.362 9.821 1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.105 9.977 3.501 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.760 8.867 2.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.125 8.116 4.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.166 7.013 3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.450 8.055 4.858 1.00 0.00 H new ATOM 303 N GLY A 19 0.381 8.033 -2.056 1.00 0.00 N ATOM 304 CA GLY A 19 1.621 8.337 -2.785 1.00 0.00 C ATOM 305 C GLY A 19 2.034 7.210 -3.750 1.00 0.00 C ATOM 306 O GLY A 19 1.199 6.775 -4.554 1.00 0.00 O ATOM 0 H GLY A 19 -0.343 8.743 -2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.490 9.261 -3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.425 8.510 -2.070 1.00 0.00 H new ATOM 310 N PRO A 20 3.275 6.686 -3.674 1.00 0.00 N ATOM 311 CA PRO A 20 3.735 5.592 -4.530 1.00 0.00 C ATOM 312 C PRO A 20 2.853 4.339 -4.461 1.00 0.00 C ATOM 313 O PRO A 20 2.565 3.747 -5.496 1.00 0.00 O ATOM 314 CB PRO A 20 5.170 5.289 -4.083 1.00 0.00 C ATOM 315 CG PRO A 20 5.643 6.619 -3.502 1.00 0.00 C ATOM 316 CD PRO A 20 4.375 7.156 -2.844 1.00 0.00 C ATOM 0 HA PRO A 20 3.682 5.895 -5.576 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.200 4.492 -3.340 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.793 4.970 -4.919 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.449 6.484 -2.781 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.016 7.291 -4.275 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.279 6.790 -1.822 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.390 8.245 -2.793 1.00 0.00 H new ATOM 324 N LEU A 21 2.352 3.952 -3.282 1.00 0.00 N ATOM 325 CA LEU A 21 1.536 2.734 -3.123 1.00 0.00 C ATOM 326 C LEU A 21 0.204 2.834 -3.894 1.00 0.00 C ATOM 327 O LEU A 21 -0.228 1.883 -4.548 1.00 0.00 O ATOM 328 CB LEU A 21 1.301 2.473 -1.617 1.00 0.00 C ATOM 329 CG LEU A 21 1.466 1.018 -1.137 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.636 -0.007 -1.912 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.931 0.590 -1.192 1.00 0.00 C ATOM 0 H LEU A 21 2.497 4.468 -2.414 1.00 0.00 H new ATOM 0 HA LEU A 21 2.077 1.890 -3.551 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.990 3.099 -1.051 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.292 2.802 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 21 1.095 1.025 -0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.815 -1.002 -1.506 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.422 0.237 -1.820 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.923 0.013 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.022 -0.440 -0.848 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.293 0.664 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.524 1.240 -0.549 1.00 0.00 H new ATOM 343 N LYS A 22 -0.407 4.026 -3.878 1.00 0.00 N ATOM 344 CA LYS A 22 -1.628 4.370 -4.625 1.00 0.00 C ATOM 345 C LYS A 22 -1.375 4.369 -6.134 1.00 0.00 C ATOM 346 O LYS A 22 -2.209 3.864 -6.878 1.00 0.00 O ATOM 347 CB LYS A 22 -2.144 5.728 -4.124 1.00 0.00 C ATOM 348 CG LYS A 22 -3.392 6.225 -4.871 1.00 0.00 C ATOM 349 CD LYS A 22 -3.895 7.562 -4.304 1.00 0.00 C ATOM 350 CE LYS A 22 -4.637 7.422 -2.967 1.00 0.00 C ATOM 351 NZ LYS A 22 -6.063 7.053 -3.159 1.00 0.00 N1+ ATOM 0 H LYS A 22 -0.053 4.807 -3.325 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.394 3.615 -4.447 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.374 5.651 -3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.351 6.469 -4.226 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.161 6.342 -5.930 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.182 5.478 -4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.046 8.233 -4.171 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.559 8.029 -5.031 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.145 6.664 -2.357 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.576 8.362 -2.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.497 6.853 -2.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.567 7.840 -3.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.125 6.207 -3.761 1.00 0.00 H new ATOM 365 N LEU A 23 -0.221 4.864 -6.585 1.00 0.00 N ATOM 366 CA LEU A 23 0.191 4.821 -7.995 1.00 0.00 C ATOM 367 C LEU A 23 0.422 3.373 -8.473 1.00 0.00 C ATOM 368 O LEU A 23 -0.044 2.994 -9.547 1.00 0.00 O ATOM 369 CB LEU A 23 1.425 5.738 -8.148 1.00 0.00 C ATOM 370 CG LEU A 23 2.000 5.986 -9.559 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.849 4.829 -10.090 1.00 0.00 C ATOM 372 CD2 LEU A 23 0.924 6.333 -10.590 1.00 0.00 C ATOM 0 H LEU A 23 0.464 5.312 -5.977 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.599 5.195 -8.646 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.170 6.708 -7.721 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.224 5.320 -7.535 1.00 0.00 H new ATOM 0 HG LEU A 23 2.652 6.849 -9.425 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.218 5.076 -11.085 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.693 4.660 -9.421 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.241 3.926 -10.142 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.390 6.496 -11.562 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.211 5.511 -10.663 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.403 7.239 -10.281 1.00 0.00 H new ATOM 384 N VAL A 24 1.073 2.547 -7.648 1.00 0.00 N ATOM 385 CA VAL A 24 1.378 1.129 -7.919 1.00 0.00 C ATOM 386 C VAL A 24 0.112 0.266 -7.993 1.00 0.00 C ATOM 387 O VAL A 24 -0.026 -0.545 -8.911 1.00 0.00 O ATOM 388 CB VAL A 24 2.344 0.599 -6.835 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.531 -0.923 -6.836 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.737 1.218 -7.004 1.00 0.00 C ATOM 0 H VAL A 24 1.417 2.854 -6.738 1.00 0.00 H new ATOM 0 HA VAL A 24 1.854 1.064 -8.897 1.00 0.00 H new ATOM 0 HB VAL A 24 1.874 0.884 -5.894 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.224 -1.205 -6.044 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.570 -1.408 -6.667 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.932 -1.240 -7.799 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.403 0.833 -6.232 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.133 0.960 -7.986 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.667 2.302 -6.914 1.00 0.00 H new ATOM 400 N CYS A 25 -0.810 0.431 -7.039 1.00 0.00 N ATOM 401 CA CYS A 25 -1.948 -0.477 -6.832 1.00 0.00 C ATOM 402 C CYS A 25 -3.312 0.083 -7.298 1.00 0.00 C ATOM 403 O CYS A 25 -4.298 -0.656 -7.374 1.00 0.00 O ATOM 404 CB CYS A 25 -1.950 -0.859 -5.350 1.00 0.00 C ATOM 405 SG CYS A 25 -3.004 -2.270 -4.927 1.00 0.00 S ATOM 0 H CYS A 25 -0.789 1.208 -6.379 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.816 -1.355 -7.465 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.928 -1.084 -5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.273 0.004 -4.768 1.00 0.00 H new ATOM 410 N LYS A 26 -3.371 1.380 -7.632 1.00 0.00 N ATOM 411 CA LYS A 26 -4.571 2.139 -8.053 1.00 0.00 C ATOM 412 C LYS A 26 -5.697 2.068 -7.019 1.00 0.00 C ATOM 413 O LYS A 26 -6.808 1.595 -7.275 1.00 0.00 O ATOM 414 CB LYS A 26 -4.960 1.804 -9.505 1.00 0.00 C ATOM 415 CG LYS A 26 -3.869 2.284 -10.477 1.00 0.00 C ATOM 416 CD LYS A 26 -3.944 3.794 -10.770 1.00 0.00 C ATOM 417 CE LYS A 26 -2.629 4.332 -11.345 1.00 0.00 C ATOM 418 NZ LYS A 26 -2.308 3.757 -12.679 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.537 1.967 -7.617 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.327 3.201 -8.076 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.103 0.729 -9.611 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.910 2.278 -9.752 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.890 2.049 -10.060 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.957 1.733 -11.414 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.754 3.987 -11.474 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.185 4.330 -9.852 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.690 5.417 -11.427 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.817 4.110 -10.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.410 4.154 -13.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.222 2.724 -12.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.068 3.991 -13.350 1.00 0.00 H new ATOM 432 N CYS A 27 -5.339 2.551 -5.830 1.00 0.00 N ATOM 433 CA CYS A 27 -6.176 2.596 -4.622 1.00 0.00 C ATOM 434 C CYS A 27 -7.210 3.741 -4.662 1.00 0.00 C ATOM 435 O CYS A 27 -6.794 4.920 -4.735 1.00 0.00 O ATOM 436 CB CYS A 27 -5.268 2.666 -3.384 1.00 0.00 C ATOM 437 SG CYS A 27 -4.269 1.187 -3.114 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.428 3.459 -4.592 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.411 2.943 -5.670 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.768 1.682 -4.571 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.605 3.526 -3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.886 2.839 -2.503 1.00 0.00 H new TER 443 CYS A 27