USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 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= 0.0705 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -124:sc= 0.124 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= 1.23 (180deg=1.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.071 -10.534 3.694 1.00 0.00 N ATOM 2 CA GLY A 1 8.866 -9.696 3.879 1.00 0.00 C ATOM 3 C GLY A 1 7.890 -9.831 2.717 1.00 0.00 C ATOM 4 O GLY A 1 8.215 -10.416 1.682 1.00 0.00 O ATOM 0 H1 GLY A 1 10.091 -11.279 4.420 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.049 -10.970 2.750 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.922 -9.943 3.782 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.367 -9.979 4.806 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.163 -8.652 3.983 1.00 0.00 H new ATOM 10 N LEU A 2 6.680 -9.285 2.874 1.00 0.00 N ATOM 11 CA LEU A 2 5.623 -9.304 1.851 1.00 0.00 C ATOM 12 C LEU A 2 5.983 -8.404 0.642 1.00 0.00 C ATOM 13 O LEU A 2 6.534 -7.316 0.841 1.00 0.00 O ATOM 14 CB LEU A 2 4.285 -8.845 2.469 1.00 0.00 C ATOM 15 CG LEU A 2 3.476 -9.916 3.227 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.225 -10.566 4.391 1.00 0.00 C ATOM 17 CD2 LEU A 2 2.211 -9.269 3.793 1.00 0.00 C ATOM 0 H LEU A 2 6.400 -8.808 3.731 1.00 0.00 H new ATOM 0 HA LEU A 2 5.526 -10.327 1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.490 -8.023 3.155 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.659 -8.446 1.671 1.00 0.00 H new ATOM 0 HG LEU A 2 3.263 -10.702 2.502 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.583 -11.307 4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.126 -11.053 4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.501 -9.802 5.118 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.630 -10.017 4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.487 -8.464 4.474 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.613 -8.864 2.977 1.00 0.00 H new ATOM 29 N PRO A 3 5.642 -8.803 -0.600 1.00 0.00 N ATOM 30 CA PRO A 3 5.795 -7.966 -1.791 1.00 0.00 C ATOM 31 C PRO A 3 4.698 -6.893 -1.876 1.00 0.00 C ATOM 32 O PRO A 3 3.603 -7.050 -1.327 1.00 0.00 O ATOM 33 CB PRO A 3 5.734 -8.945 -2.967 1.00 0.00 C ATOM 34 CG PRO A 3 4.759 -10.009 -2.465 1.00 0.00 C ATOM 35 CD PRO A 3 5.081 -10.094 -0.973 1.00 0.00 C ATOM 0 HA PRO A 3 6.731 -7.407 -1.781 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.375 -8.464 -3.877 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.713 -9.367 -3.194 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.722 -9.720 -2.638 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.912 -10.965 -2.966 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.183 -10.310 -0.394 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.790 -10.898 -0.774 1.00 0.00 H new ATOM 43 N ARG A 4 4.957 -5.817 -2.633 1.00 0.00 N ATOM 44 CA ARG A 4 4.055 -4.652 -2.781 1.00 0.00 C ATOM 45 C ARG A 4 2.628 -4.992 -3.242 1.00 0.00 C ATOM 46 O ARG A 4 1.675 -4.345 -2.807 1.00 0.00 O ATOM 47 CB ARG A 4 4.723 -3.575 -3.639 1.00 0.00 C ATOM 48 CG ARG A 4 4.968 -3.965 -5.103 1.00 0.00 C ATOM 49 CD ARG A 4 5.631 -2.783 -5.809 1.00 0.00 C ATOM 50 NE ARG A 4 7.074 -2.678 -5.504 1.00 0.00 N ATOM 51 CZ ARG A 4 7.909 -1.756 -5.950 1.00 0.00 C ATOM 52 NH1 ARG A 4 7.527 -0.803 -6.754 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 9.162 -1.772 -5.595 1.00 0.00 N ATOM 0 H ARG A 4 5.817 -5.725 -3.174 1.00 0.00 H new ATOM 0 HA ARG A 4 3.900 -4.251 -1.779 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.102 -2.679 -3.617 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.678 -3.312 -3.185 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.605 -4.847 -5.159 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.027 -4.220 -5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.497 -2.886 -6.886 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.132 -1.860 -5.512 1.00 0.00 H new ATOM 0 HE ARG A 4 7.465 -3.390 -4.886 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.555 -0.752 -7.059 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.200 -0.108 -7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.505 -2.500 -4.968 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.800 -1.057 -5.944 1.00 0.00 H new ATOM 67 N LYS A 5 2.464 -6.050 -4.045 1.00 0.00 N ATOM 68 CA LYS A 5 1.157 -6.543 -4.527 1.00 0.00 C ATOM 69 C LYS A 5 0.301 -7.214 -3.441 1.00 0.00 C ATOM 70 O LYS A 5 -0.924 -7.203 -3.546 1.00 0.00 O ATOM 71 CB LYS A 5 1.360 -7.441 -5.763 1.00 0.00 C ATOM 72 CG LYS A 5 2.078 -8.771 -5.466 1.00 0.00 C ATOM 73 CD LYS A 5 2.408 -9.576 -6.733 1.00 0.00 C ATOM 74 CE LYS A 5 1.146 -10.048 -7.470 1.00 0.00 C ATOM 75 NZ LYS A 5 1.486 -10.874 -8.659 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.250 -6.603 -4.388 1.00 0.00 H new ATOM 0 HA LYS A 5 0.573 -5.671 -4.821 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.387 -7.657 -6.205 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.934 -6.890 -6.508 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.001 -8.565 -4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.451 -9.377 -4.811 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.010 -8.963 -7.404 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.013 -10.441 -6.463 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.521 -10.627 -6.790 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.561 -9.183 -7.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.611 -11.176 -9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.061 -10.313 -9.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.023 -11.712 -8.358 1.00 0.00 H new ATOM 89 N ILE A 6 0.925 -7.744 -2.380 1.00 0.00 N ATOM 90 CA ILE A 6 0.239 -8.297 -1.196 1.00 0.00 C ATOM 91 C ILE A 6 0.106 -7.223 -0.106 1.00 0.00 C ATOM 92 O ILE A 6 -0.960 -7.098 0.497 1.00 0.00 O ATOM 93 CB ILE A 6 0.936 -9.583 -0.690 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.938 -10.655 -1.809 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.222 -10.129 0.564 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.614 -11.982 -1.444 1.00 0.00 C ATOM 0 H ILE A 6 1.941 -7.803 -2.316 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.770 -8.593 -1.481 1.00 0.00 H new ATOM 0 HB ILE A 6 1.965 -9.341 -0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.094 -10.859 -2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.437 -10.241 -2.685 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.726 -11.033 0.905 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.249 -9.378 1.354 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.815 -10.362 0.320 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.562 -12.663 -2.294 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.658 -11.800 -1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.104 -12.428 -0.590 1.00 0.00 H new ATOM 108 N LEU A 7 1.126 -6.375 0.088 1.00 0.00 N ATOM 109 CA LEU A 7 1.045 -5.206 0.978 1.00 0.00 C ATOM 110 C LEU A 7 -0.114 -4.267 0.607 1.00 0.00 C ATOM 111 O LEU A 7 -0.688 -3.642 1.495 1.00 0.00 O ATOM 112 CB LEU A 7 2.372 -4.426 0.952 1.00 0.00 C ATOM 113 CG LEU A 7 3.567 -5.127 1.625 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.831 -4.297 1.405 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.360 -5.287 3.133 1.00 0.00 C ATOM 0 H LEU A 7 2.032 -6.480 -0.368 1.00 0.00 H new ATOM 0 HA LEU A 7 0.855 -5.582 1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.632 -4.220 -0.086 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.217 -3.463 1.439 1.00 0.00 H new ATOM 0 HG LEU A 7 3.660 -6.116 1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.678 -4.791 1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.021 -4.200 0.336 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.697 -3.307 1.841 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.226 -5.786 3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.239 -4.305 3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.467 -5.884 3.316 1.00 0.00 H new ATOM 127 N CYS A 8 -0.520 -4.218 -0.666 1.00 0.00 N ATOM 128 CA CYS A 8 -1.683 -3.453 -1.123 1.00 0.00 C ATOM 129 C CYS A 8 -2.984 -3.834 -0.398 1.00 0.00 C ATOM 130 O CYS A 8 -3.774 -2.946 -0.084 1.00 0.00 O ATOM 131 CB CYS A 8 -1.833 -3.611 -2.639 1.00 0.00 C ATOM 132 SG CYS A 8 -3.256 -2.697 -3.290 1.00 0.00 S ATOM 0 H CYS A 8 -0.043 -4.716 -1.418 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.503 -2.407 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.925 -3.262 -3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.941 -4.668 -2.883 1.00 0.00 H new ATOM 137 N ALA A 9 -3.189 -5.118 -0.069 1.00 0.00 N ATOM 138 CA ALA A 9 -4.366 -5.591 0.666 1.00 0.00 C ATOM 139 C ALA A 9 -4.509 -4.879 2.018 1.00 0.00 C ATOM 140 O ALA A 9 -5.592 -4.454 2.416 1.00 0.00 O ATOM 141 CB ALA A 9 -4.209 -7.097 0.905 1.00 0.00 C ATOM 0 H ALA A 9 -2.535 -5.863 -0.309 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.258 -5.376 0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.075 -7.471 1.451 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.134 -7.612 -0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.306 -7.281 1.487 1.00 0.00 H new ATOM 147 N ILE A 10 -3.375 -4.734 2.696 1.00 0.00 N ATOM 148 CA ILE A 10 -3.236 -4.162 4.033 1.00 0.00 C ATOM 149 C ILE A 10 -3.286 -2.638 3.936 1.00 0.00 C ATOM 150 O ILE A 10 -4.014 -1.988 4.684 1.00 0.00 O ATOM 151 CB ILE A 10 -1.917 -4.674 4.658 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.864 -6.225 4.609 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.772 -4.128 6.090 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.528 -6.840 5.016 1.00 0.00 C ATOM 0 H ILE A 10 -2.479 -5.028 2.307 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.055 -4.472 4.682 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.069 -4.307 4.079 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.642 -6.620 5.262 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.102 -6.549 3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.841 -4.492 6.526 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.759 -3.038 6.064 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.613 -4.467 6.695 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.592 -7.926 4.949 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.256 -6.481 4.349 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.293 -6.553 6.041 1.00 0.00 H new ATOM 166 N ALA A 11 -2.573 -2.074 2.958 1.00 0.00 N ATOM 167 CA ALA A 11 -2.473 -0.643 2.721 1.00 0.00 C ATOM 168 C ALA A 11 -3.853 -0.005 2.495 1.00 0.00 C ATOM 169 O ALA A 11 -4.176 0.985 3.152 1.00 0.00 O ATOM 170 CB ALA A 11 -1.517 -0.420 1.539 1.00 0.00 C ATOM 0 H ALA A 11 -2.034 -2.625 2.290 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.070 -0.146 3.603 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.426 0.648 1.342 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.536 -0.829 1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.910 -0.920 0.654 1.00 0.00 H new ATOM 176 N LYS A 12 -4.706 -0.570 1.630 1.00 0.00 N ATOM 177 CA LYS A 12 -6.044 -0.011 1.361 1.00 0.00 C ATOM 178 C LYS A 12 -7.080 -0.319 2.451 1.00 0.00 C ATOM 179 O LYS A 12 -7.980 0.495 2.661 1.00 0.00 O ATOM 180 CB LYS A 12 -6.492 -0.383 -0.058 1.00 0.00 C ATOM 181 CG LYS A 12 -6.831 -1.868 -0.258 1.00 0.00 C ATOM 182 CD LYS A 12 -6.760 -2.229 -1.749 1.00 0.00 C ATOM 183 CE LYS A 12 -6.716 -3.747 -1.936 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.854 -4.127 -3.368 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.495 -1.417 1.102 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.965 1.075 1.404 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.368 0.213 -0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.702 -0.108 -0.757 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.135 -2.487 0.308 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.829 -2.076 0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.625 -1.818 -2.269 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.875 -1.777 -2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.775 -4.135 -1.545 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.516 -4.209 -1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.820 -5.163 -3.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.763 -3.778 -3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.076 -3.707 -3.915 1.00 0.00 H new ATOM 198 N LYS A 13 -6.924 -1.416 3.209 1.00 0.00 N ATOM 199 CA LYS A 13 -7.737 -1.720 4.396 1.00 0.00 C ATOM 200 C LYS A 13 -7.460 -0.783 5.583 1.00 0.00 C ATOM 201 O LYS A 13 -8.400 -0.370 6.263 1.00 0.00 O ATOM 202 CB LYS A 13 -7.502 -3.196 4.737 1.00 0.00 C ATOM 203 CG LYS A 13 -8.541 -3.735 5.716 1.00 0.00 C ATOM 204 CD LYS A 13 -8.384 -5.252 5.871 1.00 0.00 C ATOM 205 CE LYS A 13 -9.637 -5.761 6.575 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.604 -7.232 6.788 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.219 -2.126 3.011 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.790 -1.546 4.174 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.527 -3.787 3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.507 -3.314 5.165 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.425 -3.249 6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.544 -3.500 5.359 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.268 -5.729 4.898 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.492 -5.490 6.451 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.740 -5.259 7.537 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.515 -5.501 5.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.475 -7.533 7.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.532 -7.714 5.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.782 -7.479 7.375 1.00 0.00 H new ATOM 220 N LYS A 14 -6.191 -0.408 5.811 1.00 0.00 N ATOM 221 CA LYS A 14 -5.770 0.553 6.857 1.00 0.00 C ATOM 222 C LYS A 14 -5.911 2.025 6.434 1.00 0.00 C ATOM 223 O LYS A 14 -6.077 2.889 7.296 1.00 0.00 O ATOM 224 CB LYS A 14 -4.321 0.249 7.297 1.00 0.00 C ATOM 225 CG LYS A 14 -4.195 -0.778 8.436 1.00 0.00 C ATOM 226 CD LYS A 14 -4.791 -2.165 8.157 1.00 0.00 C ATOM 227 CE LYS A 14 -4.489 -3.082 9.350 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.116 -4.422 9.203 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.409 -0.769 5.265 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.450 0.418 7.698 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.763 -0.116 6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.849 1.180 7.612 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.138 -0.899 8.675 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.677 -0.368 9.324 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.867 -2.089 8.002 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.366 -2.582 7.244 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.410 -3.197 9.453 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.848 -2.613 10.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.885 -5.006 10.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.148 -4.316 9.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.754 -4.882 8.343 1.00 0.00 H new ATOM 242 N GLY A 15 -5.844 2.318 5.132 1.00 0.00 N ATOM 243 CA GLY A 15 -5.858 3.682 4.571 1.00 0.00 C ATOM 244 C GLY A 15 -4.456 4.251 4.304 1.00 0.00 C ATOM 245 O GLY A 15 -4.294 5.453 4.084 1.00 0.00 O ATOM 0 H GLY A 15 -5.776 1.596 4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.423 3.677 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.385 4.344 5.259 1.00 0.00 H new ATOM 249 N LYS A 16 -3.437 3.382 4.320 1.00 0.00 N ATOM 250 CA LYS A 16 -2.016 3.670 4.105 1.00 0.00 C ATOM 251 C LYS A 16 -1.567 3.562 2.637 1.00 0.00 C ATOM 252 O LYS A 16 -0.401 3.827 2.350 1.00 0.00 O ATOM 253 CB LYS A 16 -1.216 2.718 5.016 1.00 0.00 C ATOM 254 CG LYS A 16 -1.401 2.960 6.528 1.00 0.00 C ATOM 255 CD LYS A 16 -0.950 4.338 7.042 1.00 0.00 C ATOM 256 CE LYS A 16 0.537 4.604 6.768 1.00 0.00 C ATOM 257 NZ LYS A 16 0.982 5.891 7.366 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.597 2.390 4.496 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.829 4.713 4.360 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.505 1.692 4.789 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.157 2.811 4.774 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.455 2.829 6.772 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.850 2.192 7.071 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.549 5.115 6.567 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.137 4.402 8.114 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.134 3.788 7.174 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.712 4.622 5.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.991 6.038 7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.429 6.672 6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.838 5.864 8.396 1.00 0.00 H new ATOM 271 N CYS A 17 -2.452 3.194 1.701 1.00 0.00 N ATOM 272 CA CYS A 17 -2.114 3.115 0.277 1.00 0.00 C ATOM 273 C CYS A 17 -2.045 4.516 -0.345 1.00 0.00 C ATOM 274 O CYS A 17 -3.063 5.117 -0.699 1.00 0.00 O ATOM 275 CB CYS A 17 -3.105 2.213 -0.461 1.00 0.00 C ATOM 276 SG CYS A 17 -2.513 1.738 -2.101 1.00 0.00 S ATOM 0 H CYS A 17 -3.418 2.944 1.910 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.125 2.667 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.286 1.316 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.060 2.729 -0.558 1.00 0.00 H new ATOM 281 N LYS A 18 -0.823 5.039 -0.443 1.00 0.00 N ATOM 282 CA LYS A 18 -0.481 6.403 -0.887 1.00 0.00 C ATOM 283 C LYS A 18 0.762 6.374 -1.782 1.00 0.00 C ATOM 284 O LYS A 18 1.501 5.386 -1.782 1.00 0.00 O ATOM 285 CB LYS A 18 -0.240 7.308 0.347 1.00 0.00 C ATOM 286 CG LYS A 18 -1.391 7.383 1.370 1.00 0.00 C ATOM 287 CD LYS A 18 -2.656 8.079 0.839 1.00 0.00 C ATOM 288 CE LYS A 18 -3.883 7.814 1.727 1.00 0.00 C ATOM 289 NZ LYS A 18 -3.735 8.363 3.102 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.007 4.497 -0.202 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.310 6.809 -1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.654 6.955 0.862 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.027 8.318 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.650 6.372 1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.042 7.913 2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.479 9.153 0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.861 7.732 -0.174 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.765 8.253 1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.056 6.739 1.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.870 7.601 3.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.784 8.768 3.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.448 9.104 3.258 1.00 0.00 H new ATOM 303 N GLY A 19 0.985 7.446 -2.545 1.00 0.00 N ATOM 304 CA GLY A 19 2.173 7.634 -3.389 1.00 0.00 C ATOM 305 C GLY A 19 2.473 6.420 -4.285 1.00 0.00 C ATOM 306 O GLY A 19 1.626 6.067 -5.113 1.00 0.00 O ATOM 0 H GLY A 19 0.331 8.227 -2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.031 8.515 -4.016 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.036 7.831 -2.753 1.00 0.00 H new ATOM 310 N PRO A 20 3.632 5.747 -4.129 1.00 0.00 N ATOM 311 CA PRO A 20 4.006 4.611 -4.969 1.00 0.00 C ATOM 312 C PRO A 20 3.048 3.419 -4.835 1.00 0.00 C ATOM 313 O PRO A 20 2.695 2.825 -5.848 1.00 0.00 O ATOM 314 CB PRO A 20 5.438 4.250 -4.559 1.00 0.00 C ATOM 315 CG PRO A 20 5.535 4.734 -3.114 1.00 0.00 C ATOM 316 CD PRO A 20 4.655 5.983 -3.118 1.00 0.00 C ATOM 0 HA PRO A 20 3.944 4.877 -6.024 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.618 3.178 -4.635 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.173 4.742 -5.196 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.171 3.985 -2.411 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.563 4.964 -2.832 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.206 6.148 -2.139 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.240 6.872 -3.354 1.00 0.00 H new ATOM 324 N LEU A 21 2.549 3.085 -3.636 1.00 0.00 N ATOM 325 CA LEU A 21 1.656 1.926 -3.451 1.00 0.00 C ATOM 326 C LEU A 21 0.317 2.131 -4.189 1.00 0.00 C ATOM 327 O LEU A 21 -0.204 1.217 -4.834 1.00 0.00 O ATOM 328 CB LEU A 21 1.448 1.671 -1.939 1.00 0.00 C ATOM 329 CG LEU A 21 1.432 0.195 -1.487 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.516 -0.714 -2.306 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.834 -0.418 -1.514 1.00 0.00 C ATOM 0 H LEU A 21 2.747 3.600 -2.778 1.00 0.00 H new ATOM 0 HA LEU A 21 2.121 1.043 -3.888 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.239 2.187 -1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.505 2.129 -1.642 1.00 0.00 H new ATOM 0 HG LEU A 21 1.039 0.242 -0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.570 -1.731 -1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.510 -0.353 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.835 -0.708 -3.348 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.783 -1.457 -1.190 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.231 -0.373 -2.528 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.488 0.140 -0.843 1.00 0.00 H new ATOM 343 N LYS A 22 -0.198 3.367 -4.167 1.00 0.00 N ATOM 344 CA LYS A 22 -1.400 3.785 -4.902 1.00 0.00 C ATOM 345 C LYS A 22 -1.157 3.776 -6.413 1.00 0.00 C ATOM 346 O LYS A 22 -2.003 3.273 -7.145 1.00 0.00 O ATOM 347 CB LYS A 22 -1.855 5.154 -4.374 1.00 0.00 C ATOM 348 CG LYS A 22 -3.028 5.738 -5.178 1.00 0.00 C ATOM 349 CD LYS A 22 -3.615 6.989 -4.516 1.00 0.00 C ATOM 350 CE LYS A 22 -4.526 6.630 -3.333 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.267 7.817 -2.831 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.220 4.123 -3.624 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.207 3.072 -4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.149 5.057 -3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.016 5.849 -4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.689 5.986 -6.184 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.808 4.983 -5.281 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.805 7.632 -4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.182 7.559 -5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.235 5.861 -3.640 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.926 6.207 -2.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.872 7.537 -2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.590 8.541 -2.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.858 8.205 -3.593 1.00 0.00 H new ATOM 365 N LEU A 23 0.000 4.251 -6.878 1.00 0.00 N ATOM 366 CA LEU A 23 0.386 4.216 -8.297 1.00 0.00 C ATOM 367 C LEU A 23 0.530 2.775 -8.836 1.00 0.00 C ATOM 368 O LEU A 23 0.150 2.497 -9.974 1.00 0.00 O ATOM 369 CB LEU A 23 1.684 5.030 -8.454 1.00 0.00 C ATOM 370 CG LEU A 23 2.210 5.161 -9.897 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.226 5.888 -10.817 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.522 5.946 -9.889 1.00 0.00 C ATOM 0 H LEU A 23 0.706 4.676 -6.276 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.405 4.662 -8.900 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.517 6.030 -8.054 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.459 4.568 -7.843 1.00 0.00 H new ATOM 0 HG LEU A 23 2.351 4.150 -10.278 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.646 5.953 -11.821 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.286 5.337 -10.852 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.044 6.892 -10.434 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.896 6.040 -10.909 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.350 6.939 -9.473 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.257 5.420 -9.280 1.00 0.00 H new ATOM 384 N VAL A 24 1.032 1.850 -8.011 1.00 0.00 N ATOM 385 CA VAL A 24 1.220 0.422 -8.340 1.00 0.00 C ATOM 386 C VAL A 24 -0.108 -0.340 -8.416 1.00 0.00 C ATOM 387 O VAL A 24 -0.307 -1.141 -9.331 1.00 0.00 O ATOM 388 CB VAL A 24 2.151 -0.227 -7.291 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.214 -1.759 -7.356 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.586 0.290 -7.449 1.00 0.00 C ATOM 0 H VAL A 24 1.331 2.077 -7.062 1.00 0.00 H new ATOM 0 HA VAL A 24 1.674 0.364 -9.329 1.00 0.00 H new ATOM 0 HB VAL A 24 1.715 0.054 -6.332 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.890 -2.128 -6.585 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.218 -2.171 -7.193 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.579 -2.067 -8.336 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.226 -0.179 -6.701 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.953 0.045 -8.446 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.600 1.371 -7.312 1.00 0.00 H new ATOM 400 N CYS A 25 -1.010 -0.110 -7.457 1.00 0.00 N ATOM 401 CA CYS A 25 -2.174 -0.973 -7.202 1.00 0.00 C ATOM 402 C CYS A 25 -3.530 -0.328 -7.568 1.00 0.00 C ATOM 403 O CYS A 25 -4.572 -0.988 -7.553 1.00 0.00 O ATOM 404 CB CYS A 25 -2.113 -1.382 -5.727 1.00 0.00 C ATOM 405 SG CYS A 25 -3.106 -2.835 -5.304 1.00 0.00 S ATOM 0 H CYS A 25 -0.954 0.690 -6.827 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.119 -1.844 -7.855 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.074 -1.579 -5.461 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.445 -0.542 -5.117 1.00 0.00 H new ATOM 410 N LYS A 26 -3.512 0.970 -7.893 1.00 0.00 N ATOM 411 CA LYS A 26 -4.664 1.858 -8.110 1.00 0.00 C ATOM 412 C LYS A 26 -5.661 1.868 -6.941 1.00 0.00 C ATOM 413 O LYS A 26 -6.806 1.419 -7.046 1.00 0.00 O ATOM 414 CB LYS A 26 -5.264 1.675 -9.520 1.00 0.00 C ATOM 415 CG LYS A 26 -5.405 3.029 -10.235 1.00 0.00 C ATOM 416 CD LYS A 26 -6.263 4.092 -9.520 1.00 0.00 C ATOM 417 CE LYS A 26 -7.703 3.635 -9.252 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.375 4.535 -8.279 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.629 1.464 -8.021 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.299 2.885 -8.102 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.628 1.013 -10.108 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.240 1.195 -9.445 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.407 3.441 -10.388 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.832 2.852 -11.222 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.790 4.352 -8.573 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.284 4.998 -10.125 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.264 3.621 -10.187 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.699 2.615 -8.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.390 4.310 -8.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.956 4.402 -7.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.250 5.524 -8.577 1.00 0.00 H new ATOM 432 N CYS A 27 -5.182 2.401 -5.816 1.00 0.00 N ATOM 433 CA CYS A 27 -5.975 2.688 -4.611 1.00 0.00 C ATOM 434 C CYS A 27 -6.822 3.982 -4.742 1.00 0.00 C ATOM 435 O CYS A 27 -6.953 4.522 -5.867 1.00 0.00 O ATOM 436 CB CYS A 27 -5.024 2.694 -3.401 1.00 0.00 C ATOM 437 SG CYS A 27 -4.177 1.124 -3.085 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.369 4.449 -3.717 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.200 2.655 -5.711 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.720 1.905 -4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.274 3.470 -3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.593 2.968 -2.512 1.00 0.00 H new TER 443 CYS A 27