USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 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+ -177:sc= 0.851 (180deg=0.844) 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+ -171:sc= 1.29 (180deg=1.13) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.707 -7.814 2.899 1.00 0.00 N ATOM 11 CA LEU A 2 5.734 -8.414 1.971 1.00 0.00 C ATOM 12 C LEU A 2 5.926 -7.912 0.519 1.00 0.00 C ATOM 13 O LEU A 2 6.245 -6.735 0.321 1.00 0.00 O ATOM 14 CB LEU A 2 4.301 -8.110 2.454 1.00 0.00 C ATOM 15 CG LEU A 2 3.877 -8.808 3.759 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.502 -8.289 4.185 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.789 -10.327 3.599 1.00 0.00 C ATOM 0 HA LEU A 2 5.901 -9.491 1.965 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.204 -7.033 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.603 -8.396 1.667 1.00 0.00 H new ATOM 0 HG LEU A 2 4.635 -8.585 4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.198 -8.781 5.109 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.554 -7.212 4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.774 -8.504 3.403 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.487 -10.776 4.545 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.055 -10.570 2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.763 -10.719 3.306 1.00 0.00 H new ATOM 29 N PRO A 3 5.686 -8.760 -0.503 1.00 0.00 N ATOM 30 CA PRO A 3 5.675 -8.349 -1.907 1.00 0.00 C ATOM 31 C PRO A 3 4.417 -7.528 -2.228 1.00 0.00 C ATOM 32 O PRO A 3 3.382 -7.683 -1.575 1.00 0.00 O ATOM 33 CB PRO A 3 5.725 -9.658 -2.702 1.00 0.00 C ATOM 34 CG PRO A 3 4.951 -10.625 -1.808 1.00 0.00 C ATOM 35 CD PRO A 3 5.326 -10.168 -0.397 1.00 0.00 C ATOM 0 HA PRO A 3 6.515 -7.701 -2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.261 -9.554 -3.683 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.749 -9.992 -2.868 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.877 -10.561 -1.980 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.242 -11.660 -1.987 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.491 -10.305 0.290 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.159 -10.754 -0.008 1.00 0.00 H new ATOM 43 N ARG A 4 4.470 -6.687 -3.271 1.00 0.00 N ATOM 44 CA ARG A 4 3.383 -5.756 -3.651 1.00 0.00 C ATOM 45 C ARG A 4 2.025 -6.445 -3.837 1.00 0.00 C ATOM 46 O ARG A 4 1.008 -5.886 -3.432 1.00 0.00 O ATOM 47 CB ARG A 4 3.758 -4.984 -4.933 1.00 0.00 C ATOM 48 CG ARG A 4 5.001 -4.083 -4.821 1.00 0.00 C ATOM 49 CD ARG A 4 4.865 -2.981 -3.761 1.00 0.00 C ATOM 50 NE ARG A 4 6.015 -2.055 -3.808 1.00 0.00 N ATOM 51 CZ ARG A 4 6.273 -1.063 -2.973 1.00 0.00 C ATOM 52 NH1 ARG A 4 5.496 -0.782 -1.965 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.332 -0.324 -3.139 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.280 -6.629 -3.888 1.00 0.00 H new ATOM 0 HA ARG A 4 3.273 -5.063 -2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.923 -5.704 -5.735 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.909 -4.368 -5.227 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.867 -4.700 -4.583 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.195 -3.622 -5.790 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.941 -2.427 -3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.796 -3.431 -2.771 1.00 0.00 H new ATOM 0 HE ARG A 4 6.682 -2.196 -4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.656 -1.336 -1.799 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.728 -0.008 -1.342 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.967 -0.509 -3.916 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.527 0.440 -2.492 1.00 0.00 H new ATOM 67 N LYS A 5 2.004 -7.677 -4.359 1.00 0.00 N ATOM 68 CA LYS A 5 0.781 -8.474 -4.587 1.00 0.00 C ATOM 69 C LYS A 5 0.043 -8.900 -3.303 1.00 0.00 C ATOM 70 O LYS A 5 -1.139 -9.237 -3.371 1.00 0.00 O ATOM 71 CB LYS A 5 1.103 -9.668 -5.508 1.00 0.00 C ATOM 72 CG LYS A 5 2.019 -10.727 -4.869 1.00 0.00 C ATOM 73 CD LYS A 5 2.367 -11.835 -5.871 1.00 0.00 C ATOM 74 CE LYS A 5 3.266 -12.886 -5.206 1.00 0.00 C ATOM 75 NZ LYS A 5 3.613 -13.982 -6.151 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.854 -8.164 -4.643 1.00 0.00 H new ATOM 0 HA LYS A 5 0.067 -7.819 -5.087 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.169 -10.144 -5.807 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.576 -9.295 -6.416 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.934 -10.254 -4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.526 -11.161 -3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.454 -12.305 -6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.873 -11.407 -6.736 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.179 -12.411 -4.847 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.759 -13.302 -4.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.221 -14.675 -5.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.742 -14.450 -6.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.118 -13.587 -6.970 1.00 0.00 H new ATOM 89 N ILE A 6 0.710 -8.847 -2.144 1.00 0.00 N ATOM 90 CA ILE A 6 0.117 -9.064 -0.810 1.00 0.00 C ATOM 91 C ILE A 6 0.004 -7.732 -0.054 1.00 0.00 C ATOM 92 O ILE A 6 -1.062 -7.400 0.466 1.00 0.00 O ATOM 93 CB ILE A 6 0.930 -10.108 -0.004 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.054 -11.443 -0.775 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.260 -10.334 1.364 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.934 -12.496 -0.089 1.00 0.00 C ATOM 0 H ILE A 6 1.709 -8.646 -2.103 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.888 -9.465 -0.938 1.00 0.00 H new ATOM 0 HB ILE A 6 1.939 -9.723 0.145 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.057 -11.859 -0.918 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.460 -11.239 -1.766 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.831 -11.068 1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.230 -9.393 1.914 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.756 -10.700 1.216 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.964 -13.399 -0.699 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.944 -12.104 0.030 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.520 -12.734 0.891 1.00 0.00 H new ATOM 108 N LEU A 7 1.080 -6.939 -0.036 1.00 0.00 N ATOM 109 CA LEU A 7 1.180 -5.654 0.670 1.00 0.00 C ATOM 110 C LEU A 7 0.101 -4.655 0.216 1.00 0.00 C ATOM 111 O LEU A 7 -0.420 -3.895 1.031 1.00 0.00 O ATOM 112 CB LEU A 7 2.622 -5.144 0.450 1.00 0.00 C ATOM 113 CG LEU A 7 3.118 -3.920 1.248 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.684 -2.589 0.638 1.00 0.00 C ATOM 115 CD2 LEU A 7 2.717 -3.952 2.724 1.00 0.00 C ATOM 0 H LEU A 7 1.938 -7.182 -0.531 1.00 0.00 H new ATOM 0 HA LEU A 7 0.989 -5.776 1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.299 -5.971 0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.729 -4.910 -0.609 1.00 0.00 H new ATOM 0 HG LEU A 7 4.204 -3.992 1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.065 -1.769 1.246 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.081 -2.506 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.596 -2.541 0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.099 -3.062 3.224 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.630 -3.976 2.805 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.136 -4.841 3.196 1.00 0.00 H new ATOM 127 N CYS A 8 -0.319 -4.721 -1.051 1.00 0.00 N ATOM 128 CA CYS A 8 -1.424 -3.926 -1.595 1.00 0.00 C ATOM 129 C CYS A 8 -2.740 -4.146 -0.829 1.00 0.00 C ATOM 130 O CYS A 8 -3.431 -3.178 -0.507 1.00 0.00 O ATOM 131 CB CYS A 8 -1.572 -4.270 -3.084 1.00 0.00 C ATOM 132 SG CYS A 8 -3.042 -3.624 -3.926 1.00 0.00 S ATOM 0 H CYS A 8 0.108 -5.340 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.193 -2.867 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.690 -3.901 -3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.572 -5.355 -3.184 1.00 0.00 H new ATOM 137 N ALA A 9 -3.071 -5.389 -0.466 1.00 0.00 N ATOM 138 CA ALA A 9 -4.304 -5.682 0.269 1.00 0.00 C ATOM 139 C ALA A 9 -4.273 -5.058 1.673 1.00 0.00 C ATOM 140 O ALA A 9 -5.269 -4.499 2.129 1.00 0.00 O ATOM 141 CB ALA A 9 -4.499 -7.199 0.323 1.00 0.00 C ATOM 0 H ALA A 9 -2.501 -6.210 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.154 -5.236 -0.248 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.414 -7.429 0.868 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.572 -7.593 -0.691 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.650 -7.657 0.830 1.00 0.00 H new ATOM 147 N ILE A 10 -3.106 -5.077 2.325 1.00 0.00 N ATOM 148 CA ILE A 10 -2.881 -4.431 3.623 1.00 0.00 C ATOM 149 C ILE A 10 -3.029 -2.909 3.496 1.00 0.00 C ATOM 150 O ILE A 10 -3.754 -2.290 4.275 1.00 0.00 O ATOM 151 CB ILE A 10 -1.485 -4.808 4.179 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.164 -6.320 4.098 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.321 -4.290 5.619 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.120 -7.244 4.865 1.00 0.00 C ATOM 0 H ILE A 10 -2.278 -5.549 1.961 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.634 -4.787 4.326 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.759 -4.317 3.531 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.164 -6.617 3.049 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.154 -6.479 4.475 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.335 -4.564 5.994 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.425 -3.205 5.629 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.087 -4.734 6.255 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.803 -8.279 4.741 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.106 -6.985 5.924 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.131 -7.125 4.476 1.00 0.00 H new ATOM 166 N ALA A 11 -2.393 -2.305 2.488 1.00 0.00 N ATOM 167 CA ALA A 11 -2.273 -0.855 2.338 1.00 0.00 C ATOM 168 C ALA A 11 -3.622 -0.116 2.271 1.00 0.00 C ATOM 169 O ALA A 11 -3.757 0.949 2.879 1.00 0.00 O ATOM 170 CB ALA A 11 -1.419 -0.578 1.095 1.00 0.00 C ATOM 0 H ALA A 11 -1.937 -2.824 1.737 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.794 -0.461 3.234 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.313 0.498 0.959 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.434 -1.026 1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.902 -1.009 0.218 1.00 0.00 H new ATOM 176 N LYS A 12 -4.629 -0.667 1.576 1.00 0.00 N ATOM 177 CA LYS A 12 -5.967 -0.059 1.448 1.00 0.00 C ATOM 178 C LYS A 12 -7.012 -0.539 2.462 1.00 0.00 C ATOM 179 O LYS A 12 -7.982 0.179 2.702 1.00 0.00 O ATOM 180 CB LYS A 12 -6.437 -0.107 -0.012 1.00 0.00 C ATOM 181 CG LYS A 12 -6.534 -1.490 -0.672 1.00 0.00 C ATOM 182 CD LYS A 12 -6.742 -1.328 -2.187 1.00 0.00 C ATOM 183 CE LYS A 12 -6.588 -2.662 -2.925 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.692 -2.480 -4.398 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.539 -1.555 1.082 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.855 0.988 1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.419 0.363 -0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.757 0.504 -0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.625 -2.060 -0.479 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.361 -2.053 -0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.735 -0.919 -2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.022 -0.610 -2.579 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.624 -3.107 -2.679 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.356 -3.358 -2.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.635 -3.406 -4.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.601 -2.030 -4.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.913 -1.876 -4.729 1.00 0.00 H new ATOM 198 N LYS A 13 -6.785 -1.672 3.143 1.00 0.00 N ATOM 199 CA LYS A 13 -7.541 -2.053 4.360 1.00 0.00 C ATOM 200 C LYS A 13 -7.131 -1.228 5.592 1.00 0.00 C ATOM 201 O LYS A 13 -7.996 -0.865 6.391 1.00 0.00 O ATOM 202 CB LYS A 13 -7.420 -3.566 4.630 1.00 0.00 C ATOM 203 CG LYS A 13 -8.536 -4.408 3.983 1.00 0.00 C ATOM 204 CD LYS A 13 -8.707 -4.220 2.465 1.00 0.00 C ATOM 205 CE LYS A 13 -9.715 -5.208 1.860 1.00 0.00 C ATOM 206 NZ LYS A 13 -11.112 -4.945 2.304 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.075 -2.353 2.872 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.589 -1.822 4.170 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.455 -3.915 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.429 -3.735 5.707 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.335 -5.461 4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.480 -4.166 4.471 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.036 -3.201 2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.741 -4.346 1.975 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.666 -5.151 0.773 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.434 -6.224 2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.752 -5.639 1.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.168 -5.026 3.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.393 -3.986 2.016 1.00 0.00 H new ATOM 220 N LYS A 14 -5.842 -0.888 5.729 1.00 0.00 N ATOM 221 CA LYS A 14 -5.305 -0.013 6.800 1.00 0.00 C ATOM 222 C LYS A 14 -5.391 1.488 6.468 1.00 0.00 C ATOM 223 O LYS A 14 -5.247 2.318 7.367 1.00 0.00 O ATOM 224 CB LYS A 14 -3.858 -0.429 7.148 1.00 0.00 C ATOM 225 CG LYS A 14 -3.745 -1.596 8.147 1.00 0.00 C ATOM 226 CD LYS A 14 -4.409 -2.911 7.705 1.00 0.00 C ATOM 227 CE LYS A 14 -4.073 -4.082 8.642 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.679 -3.927 9.993 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.121 -1.217 5.087 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.941 -0.155 7.674 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.343 -0.705 6.228 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.335 0.435 7.559 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.689 -1.788 8.337 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.188 -1.286 9.093 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.490 -2.775 7.671 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.086 -3.155 6.693 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.424 -5.012 8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.991 -4.164 8.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.422 -4.743 10.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.325 -3.054 10.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.714 -3.876 9.905 1.00 0.00 H new ATOM 242 N GLY A 15 -5.626 1.847 5.203 1.00 0.00 N ATOM 243 CA GLY A 15 -5.736 3.240 4.739 1.00 0.00 C ATOM 244 C GLY A 15 -4.397 3.984 4.612 1.00 0.00 C ATOM 245 O GLY A 15 -4.374 5.217 4.592 1.00 0.00 O ATOM 0 H GLY A 15 -5.748 1.166 4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.233 3.247 3.769 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.377 3.789 5.429 1.00 0.00 H new ATOM 249 N LYS A 16 -3.278 3.249 4.537 1.00 0.00 N ATOM 250 CA LYS A 16 -1.902 3.775 4.436 1.00 0.00 C ATOM 251 C LYS A 16 -1.459 4.063 2.989 1.00 0.00 C ATOM 252 O LYS A 16 -0.455 4.739 2.769 1.00 0.00 O ATOM 253 CB LYS A 16 -0.973 2.784 5.169 1.00 0.00 C ATOM 254 CG LYS A 16 0.447 3.326 5.407 1.00 0.00 C ATOM 255 CD LYS A 16 1.270 2.462 6.374 1.00 0.00 C ATOM 256 CE LYS A 16 1.533 1.051 5.826 1.00 0.00 C ATOM 257 NZ LYS A 16 2.391 0.261 6.749 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.304 2.229 4.545 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.851 4.753 4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.419 2.525 6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.908 1.864 4.589 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.969 3.390 4.452 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.381 4.340 5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.222 2.953 6.574 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.744 2.386 7.326 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.585 0.535 5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.014 1.122 4.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.550 -0.686 6.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.305 0.743 6.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.919 0.173 7.672 1.00 0.00 H new ATOM 271 N CYS A 17 -2.205 3.565 2.002 1.00 0.00 N ATOM 272 CA CYS A 17 -1.862 3.611 0.583 1.00 0.00 C ATOM 273 C CYS A 17 -1.850 5.043 0.009 1.00 0.00 C ATOM 274 O CYS A 17 -2.899 5.679 -0.133 1.00 0.00 O ATOM 275 CB CYS A 17 -2.869 2.738 -0.161 1.00 0.00 C ATOM 276 SG CYS A 17 -2.402 2.360 -1.853 1.00 0.00 S ATOM 0 H CYS A 17 -3.097 3.102 2.177 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.846 3.239 0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.998 1.804 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.836 3.241 -0.166 1.00 0.00 H new ATOM 281 N LYS A 18 -0.654 5.537 -0.330 1.00 0.00 N ATOM 282 CA LYS A 18 -0.384 6.902 -0.834 1.00 0.00 C ATOM 283 C LYS A 18 0.762 6.926 -1.849 1.00 0.00 C ATOM 284 O LYS A 18 1.495 5.946 -1.989 1.00 0.00 O ATOM 285 CB LYS A 18 -0.057 7.835 0.356 1.00 0.00 C ATOM 286 CG LYS A 18 -1.245 8.081 1.304 1.00 0.00 C ATOM 287 CD LYS A 18 -0.920 9.073 2.432 1.00 0.00 C ATOM 288 CE LYS A 18 0.129 8.512 3.405 1.00 0.00 C ATOM 289 NZ LYS A 18 0.379 9.446 4.534 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.195 4.976 -0.260 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.279 7.252 -1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.766 7.405 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.290 8.793 -0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.090 8.459 0.728 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.556 7.132 1.741 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.554 10.005 2.001 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.832 9.312 2.979 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.211 7.552 3.794 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.061 8.328 2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.092 9.037 5.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.726 10.354 4.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.506 9.602 5.058 1.00 0.00 H new ATOM 303 N GLY A 19 0.907 8.047 -2.561 1.00 0.00 N ATOM 304 CA GLY A 19 2.016 8.315 -3.487 1.00 0.00 C ATOM 305 C GLY A 19 2.194 7.212 -4.542 1.00 0.00 C ATOM 306 O GLY A 19 1.227 6.896 -5.245 1.00 0.00 O ATOM 0 H GLY A 19 0.239 8.816 -2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.841 9.266 -3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.940 8.420 -2.919 1.00 0.00 H new ATOM 310 N PRO A 20 3.383 6.585 -4.662 1.00 0.00 N ATOM 311 CA PRO A 20 3.601 5.503 -5.619 1.00 0.00 C ATOM 312 C PRO A 20 2.748 4.265 -5.308 1.00 0.00 C ATOM 313 O PRO A 20 2.248 3.632 -6.231 1.00 0.00 O ATOM 314 CB PRO A 20 5.103 5.203 -5.560 1.00 0.00 C ATOM 315 CG PRO A 20 5.496 5.610 -4.141 1.00 0.00 C ATOM 316 CD PRO A 20 4.582 6.801 -3.860 1.00 0.00 C ATOM 0 HA PRO A 20 3.293 5.796 -6.623 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.309 4.149 -5.746 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.655 5.772 -6.308 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.334 4.800 -3.429 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.549 5.885 -4.077 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.336 6.863 -2.800 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.068 7.738 -4.130 1.00 0.00 H new ATOM 324 N LEU A 21 2.495 3.937 -4.034 1.00 0.00 N ATOM 325 CA LEU A 21 1.694 2.762 -3.660 1.00 0.00 C ATOM 326 C LEU A 21 0.235 2.902 -4.132 1.00 0.00 C ATOM 327 O LEU A 21 -0.351 1.951 -4.639 1.00 0.00 O ATOM 328 CB LEU A 21 1.774 2.552 -2.135 1.00 0.00 C ATOM 329 CG LEU A 21 1.856 1.080 -1.681 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.703 1.046 -0.165 1.00 0.00 C ATOM 331 CD2 LEU A 21 0.799 0.146 -2.270 1.00 0.00 C ATOM 0 H LEU A 21 2.837 4.474 -3.237 1.00 0.00 H new ATOM 0 HA LEU A 21 2.103 1.884 -4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.648 3.082 -1.756 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.899 3.010 -1.674 1.00 0.00 H new ATOM 0 HG LEU A 21 2.818 0.715 -2.040 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.757 0.015 0.183 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.503 1.627 0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.739 1.472 0.113 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.949 -0.862 -1.885 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.194 0.497 -1.990 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.887 0.136 -3.356 1.00 0.00 H new ATOM 343 N LYS A 22 -0.327 4.113 -4.047 1.00 0.00 N ATOM 344 CA LYS A 22 -1.675 4.459 -4.545 1.00 0.00 C ATOM 345 C LYS A 22 -1.799 4.254 -6.053 1.00 0.00 C ATOM 346 O LYS A 22 -2.835 3.773 -6.509 1.00 0.00 O ATOM 347 CB LYS A 22 -2.022 5.891 -4.107 1.00 0.00 C ATOM 348 CG LYS A 22 -3.372 6.401 -4.638 1.00 0.00 C ATOM 349 CD LYS A 22 -3.690 7.775 -4.034 1.00 0.00 C ATOM 350 CE LYS A 22 -4.934 8.430 -4.651 1.00 0.00 C ATOM 351 NZ LYS A 22 -6.200 7.821 -4.169 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.152 4.906 -3.619 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.405 3.780 -4.104 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.033 5.934 -3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.234 6.564 -4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.341 6.471 -5.725 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.162 5.693 -4.387 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.838 7.668 -2.959 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.833 8.434 -4.173 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.934 9.494 -4.415 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.884 8.344 -5.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.997 8.191 -4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.152 6.788 -4.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.339 8.057 -3.166 1.00 0.00 H new ATOM 365 N LEU A 23 -0.737 4.536 -6.805 1.00 0.00 N ATOM 366 CA LEU A 23 -0.639 4.222 -8.238 1.00 0.00 C ATOM 367 C LEU A 23 -0.520 2.702 -8.490 1.00 0.00 C ATOM 368 O LEU A 23 -1.249 2.158 -9.320 1.00 0.00 O ATOM 369 CB LEU A 23 0.517 5.054 -8.836 1.00 0.00 C ATOM 370 CG LEU A 23 0.657 5.000 -10.372 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.402 6.247 -10.858 1.00 0.00 C ATOM 372 CD2 LEU A 23 1.456 3.790 -10.867 1.00 0.00 C ATOM 0 H LEU A 23 0.095 4.996 -6.435 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.558 4.502 -8.752 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.383 6.094 -8.538 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.452 4.713 -8.392 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.358 4.934 -10.765 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.502 6.211 -11.943 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.843 7.139 -10.574 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.392 6.280 -10.403 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.516 3.814 -11.955 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.462 3.822 -10.447 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.960 2.872 -10.551 1.00 0.00 H new ATOM 384 N VAL A 24 0.351 2.004 -7.751 1.00 0.00 N ATOM 385 CA VAL A 24 0.639 0.557 -7.903 1.00 0.00 C ATOM 386 C VAL A 24 -0.564 -0.329 -7.543 1.00 0.00 C ATOM 387 O VAL A 24 -0.858 -1.300 -8.243 1.00 0.00 O ATOM 388 CB VAL A 24 1.860 0.178 -7.031 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.139 -1.330 -6.950 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.137 0.839 -7.562 1.00 0.00 C ATOM 0 H VAL A 24 0.896 2.437 -7.005 1.00 0.00 H new ATOM 0 HA VAL A 24 0.859 0.377 -8.955 1.00 0.00 H new ATOM 0 HB VAL A 24 1.598 0.534 -6.035 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.011 -1.505 -6.320 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.274 -1.838 -6.523 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.330 -1.719 -7.950 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.981 0.558 -6.933 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.320 0.508 -8.584 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.019 1.922 -7.547 1.00 0.00 H new ATOM 400 N CYS A 25 -1.264 0.004 -6.458 1.00 0.00 N ATOM 401 CA CYS A 25 -2.336 -0.788 -5.845 1.00 0.00 C ATOM 402 C CYS A 25 -3.750 -0.271 -6.184 1.00 0.00 C ATOM 403 O CYS A 25 -4.756 -0.920 -5.878 1.00 0.00 O ATOM 404 CB CYS A 25 -2.051 -0.774 -4.343 1.00 0.00 C ATOM 405 SG CYS A 25 -3.178 -1.702 -3.284 1.00 0.00 S ATOM 0 H CYS A 25 -1.092 0.876 -5.957 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.337 -1.803 -6.241 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.044 -1.161 -4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.050 0.263 -4.009 1.00 0.00 H new ATOM 410 N LYS A 26 -3.816 0.896 -6.834 1.00 0.00 N ATOM 411 CA LYS A 26 -5.028 1.607 -7.274 1.00 0.00 C ATOM 412 C LYS A 26 -6.013 1.855 -6.119 1.00 0.00 C ATOM 413 O LYS A 26 -7.105 1.285 -6.059 1.00 0.00 O ATOM 414 CB LYS A 26 -5.601 0.938 -8.542 1.00 0.00 C ATOM 415 CG LYS A 26 -5.929 1.980 -9.619 1.00 0.00 C ATOM 416 CD LYS A 26 -7.109 2.893 -9.246 1.00 0.00 C ATOM 417 CE LYS A 26 -7.321 3.938 -10.346 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.496 4.804 -10.061 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.969 1.406 -7.085 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.775 2.622 -7.581 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.881 0.220 -8.934 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.501 0.379 -8.286 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.047 2.594 -9.800 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.157 1.467 -10.553 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.014 2.299 -9.116 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.912 3.387 -8.295 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.428 4.555 -10.439 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.462 3.436 -11.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.609 5.499 -10.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.352 4.217 -9.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.350 5.302 -9.160 1.00 0.00 H new ATOM 432 N CYS A 27 -5.571 2.689 -5.176 1.00 0.00 N ATOM 433 CA CYS A 27 -6.243 2.965 -3.900 1.00 0.00 C ATOM 434 C CYS A 27 -7.181 4.187 -3.972 1.00 0.00 C ATOM 435 O CYS A 27 -6.820 5.187 -4.635 1.00 0.00 O ATOM 436 CB CYS A 27 -5.173 3.092 -2.807 1.00 0.00 C ATOM 437 SG CYS A 27 -4.118 1.630 -2.645 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.269 4.148 -3.353 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.702 3.212 -5.282 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.904 2.134 -3.654 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.547 3.958 -3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.663 3.283 -1.852 1.00 0.00 H new