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+ 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+ -176:sc= 0 (180deg=-0.0123) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 0.328 (180deg=0.269) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.183 -7.997 2.940 1.00 0.00 N ATOM 11 CA LEU A 2 5.242 -8.429 1.895 1.00 0.00 C ATOM 12 C LEU A 2 5.559 -7.784 0.525 1.00 0.00 C ATOM 13 O LEU A 2 5.943 -6.610 0.483 1.00 0.00 O ATOM 14 CB LEU A 2 3.799 -8.079 2.313 1.00 0.00 C ATOM 15 CG LEU A 2 3.253 -8.830 3.540 1.00 0.00 C ATOM 16 CD1 LEU A 2 1.872 -8.274 3.892 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.122 -10.333 3.286 1.00 0.00 C ATOM 0 HA LEU A 2 5.347 -9.508 1.785 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.749 -7.009 2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.139 -8.275 1.468 1.00 0.00 H new ATOM 0 HG LEU A 2 3.959 -8.684 4.357 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.478 -8.801 4.761 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.955 -7.211 4.119 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.198 -8.413 3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.733 -10.821 4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.439 -10.503 2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.100 -10.748 3.043 1.00 0.00 H new ATOM 29 N PRO A 3 5.349 -8.497 -0.600 1.00 0.00 N ATOM 30 CA PRO A 3 5.404 -7.915 -1.941 1.00 0.00 C ATOM 31 C PRO A 3 4.177 -7.029 -2.199 1.00 0.00 C ATOM 32 O PRO A 3 3.106 -7.259 -1.632 1.00 0.00 O ATOM 33 CB PRO A 3 5.461 -9.115 -2.892 1.00 0.00 C ATOM 34 CG PRO A 3 4.638 -10.170 -2.155 1.00 0.00 C ATOM 35 CD PRO A 3 4.955 -9.898 -0.683 1.00 0.00 C ATOM 0 HA PRO A 3 6.267 -7.263 -2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.036 -8.879 -3.867 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.485 -9.447 -3.063 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.573 -10.067 -2.363 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.924 -11.180 -2.448 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.086 -10.095 -0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.756 -10.548 -0.331 1.00 0.00 H new ATOM 43 N ARG A 4 4.302 -6.040 -3.094 1.00 0.00 N ATOM 44 CA ARG A 4 3.275 -5.008 -3.377 1.00 0.00 C ATOM 45 C ARG A 4 1.876 -5.574 -3.657 1.00 0.00 C ATOM 46 O ARG A 4 0.887 -5.029 -3.165 1.00 0.00 O ATOM 47 CB ARG A 4 3.748 -4.139 -4.560 1.00 0.00 C ATOM 48 CG ARG A 4 4.854 -3.155 -4.146 1.00 0.00 C ATOM 49 CD ARG A 4 5.491 -2.474 -5.363 1.00 0.00 C ATOM 50 NE ARG A 4 6.476 -1.453 -4.954 1.00 0.00 N ATOM 51 CZ ARG A 4 7.151 -0.643 -5.752 1.00 0.00 C ATOM 52 NH1 ARG A 4 7.017 -0.675 -7.049 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.982 0.227 -5.257 1.00 0.00 N ATOM 0 H ARG A 4 5.142 -5.926 -3.662 1.00 0.00 H new ATOM 0 HA ARG A 4 3.170 -4.410 -2.472 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.116 -4.783 -5.358 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.901 -3.584 -4.963 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.438 -2.398 -3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.621 -3.686 -3.583 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.979 -3.223 -5.987 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.714 -2.010 -5.970 1.00 0.00 H new ATOM 0 HE ARG A 4 6.654 -1.363 -3.954 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.375 -1.340 -7.479 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.554 -0.035 -7.633 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.116 0.287 -4.248 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.500 0.849 -5.878 1.00 0.00 H new ATOM 67 N LYS A 5 1.791 -6.702 -4.374 1.00 0.00 N ATOM 68 CA LYS A 5 0.528 -7.377 -4.739 1.00 0.00 C ATOM 69 C LYS A 5 -0.230 -8.003 -3.555 1.00 0.00 C ATOM 70 O LYS A 5 -1.438 -8.213 -3.655 1.00 0.00 O ATOM 71 CB LYS A 5 0.791 -8.388 -5.872 1.00 0.00 C ATOM 72 CG LYS A 5 1.640 -9.601 -5.450 1.00 0.00 C ATOM 73 CD LYS A 5 1.943 -10.508 -6.650 1.00 0.00 C ATOM 74 CE LYS A 5 2.769 -11.721 -6.202 1.00 0.00 C ATOM 75 NZ LYS A 5 3.073 -12.626 -7.340 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.616 -7.186 -4.727 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.152 -6.604 -5.098 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.165 -8.744 -6.256 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.293 -7.875 -6.692 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.574 -9.258 -5.005 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.112 -10.170 -4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.012 -10.842 -7.107 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.488 -9.948 -7.410 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.700 -11.381 -5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.223 -12.271 -5.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.632 -13.435 -7.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.184 -12.970 -7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.615 -12.108 -8.060 1.00 0.00 H new ATOM 89 N ILE A 6 0.454 -8.260 -2.432 1.00 0.00 N ATOM 90 CA ILE A 6 -0.143 -8.724 -1.164 1.00 0.00 C ATOM 91 C ILE A 6 -0.253 -7.559 -0.168 1.00 0.00 C ATOM 92 O ILE A 6 -1.296 -7.374 0.459 1.00 0.00 O ATOM 93 CB ILE A 6 0.653 -9.913 -0.572 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.771 -11.071 -1.590 1.00 0.00 C ATOM 95 CG2 ILE A 6 -0.035 -10.399 0.718 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.602 -12.267 -1.109 1.00 0.00 C ATOM 0 H ILE A 6 1.466 -8.149 -2.375 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.151 -9.086 -1.368 1.00 0.00 H new ATOM 0 HB ILE A 6 1.663 -9.574 -0.340 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.231 -11.420 -1.840 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.213 -10.685 -2.509 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.525 -11.236 1.136 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.066 -9.585 1.443 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.051 -10.720 0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.629 -13.029 -1.888 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.618 -11.939 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.151 -12.685 -0.209 1.00 0.00 H new ATOM 108 N LEU A 7 0.789 -6.726 -0.067 1.00 0.00 N ATOM 109 CA LEU A 7 0.844 -5.552 0.811 1.00 0.00 C ATOM 110 C LEU A 7 -0.305 -4.565 0.548 1.00 0.00 C ATOM 111 O LEU A 7 -0.782 -3.920 1.479 1.00 0.00 O ATOM 112 CB LEU A 7 2.219 -4.885 0.617 1.00 0.00 C ATOM 113 CG LEU A 7 2.505 -3.666 1.516 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.413 -3.990 3.009 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.916 -3.152 1.230 1.00 0.00 C ATOM 0 H LEU A 7 1.643 -6.854 -0.610 1.00 0.00 H new ATOM 0 HA LEU A 7 0.719 -5.870 1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.993 -5.632 0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.307 -4.574 -0.424 1.00 0.00 H new ATOM 0 HG LEU A 7 1.745 -2.919 1.286 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.624 -3.092 3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.410 -4.346 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.139 -4.763 3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.124 -2.289 1.863 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.640 -3.940 1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.992 -2.860 0.183 1.00 0.00 H new ATOM 127 N CYS A 8 -0.813 -4.493 -0.686 1.00 0.00 N ATOM 128 CA CYS A 8 -1.960 -3.647 -1.024 1.00 0.00 C ATOM 129 C CYS A 8 -3.257 -4.048 -0.289 1.00 0.00 C ATOM 130 O CYS A 8 -4.076 -3.184 0.028 1.00 0.00 O ATOM 131 CB CYS A 8 -2.161 -3.645 -2.542 1.00 0.00 C ATOM 132 SG CYS A 8 -3.443 -2.473 -3.054 1.00 0.00 S ATOM 0 H CYS A 8 -0.441 -5.019 -1.477 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.733 -2.638 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.221 -3.391 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.433 -4.647 -2.873 1.00 0.00 H new ATOM 137 N ALA A 9 -3.436 -5.328 0.056 1.00 0.00 N ATOM 138 CA ALA A 9 -4.599 -5.779 0.828 1.00 0.00 C ATOM 139 C ALA A 9 -4.576 -5.219 2.263 1.00 0.00 C ATOM 140 O ALA A 9 -5.617 -4.869 2.819 1.00 0.00 O ATOM 141 CB ALA A 9 -4.638 -7.312 0.815 1.00 0.00 C ATOM 0 H ALA A 9 -2.785 -6.074 -0.189 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.509 -5.397 0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.499 -7.659 1.386 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.718 -7.665 -0.213 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.724 -7.703 1.263 1.00 0.00 H new ATOM 147 N ILE A 10 -3.376 -5.056 2.831 1.00 0.00 N ATOM 148 CA ILE A 10 -3.136 -4.385 4.116 1.00 0.00 C ATOM 149 C ILE A 10 -3.308 -2.869 3.958 1.00 0.00 C ATOM 150 O ILE A 10 -4.006 -2.230 4.747 1.00 0.00 O ATOM 151 CB ILE A 10 -1.720 -4.727 4.642 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.356 -6.227 4.543 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.554 -4.204 6.078 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.275 -7.186 5.313 1.00 0.00 C ATOM 0 H ILE A 10 -2.518 -5.397 2.397 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.865 -4.740 4.844 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.013 -4.221 3.985 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.360 -6.515 3.492 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.337 -6.360 4.906 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.556 -4.448 6.441 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.690 -3.123 6.089 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.299 -4.670 6.723 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.929 -8.210 5.175 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.255 -6.936 6.374 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.294 -7.093 4.938 1.00 0.00 H new ATOM 166 N ALA A 11 -2.722 -2.300 2.899 1.00 0.00 N ATOM 167 CA ALA A 11 -2.735 -0.869 2.605 1.00 0.00 C ATOM 168 C ALA A 11 -4.161 -0.307 2.471 1.00 0.00 C ATOM 169 O ALA A 11 -4.454 0.766 2.995 1.00 0.00 O ATOM 170 CB ALA A 11 -1.919 -0.636 1.324 1.00 0.00 C ATOM 0 H ALA A 11 -2.210 -2.843 2.203 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.286 -0.332 3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.914 0.427 1.084 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.895 -0.978 1.477 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.368 -1.192 0.501 1.00 0.00 H new ATOM 176 N LYS A 12 -5.066 -1.040 1.811 1.00 0.00 N ATOM 177 CA LYS A 12 -6.473 -0.640 1.624 1.00 0.00 C ATOM 178 C LYS A 12 -7.343 -0.900 2.859 1.00 0.00 C ATOM 179 O LYS A 12 -8.274 -0.136 3.114 1.00 0.00 O ATOM 180 CB LYS A 12 -7.033 -1.331 0.372 1.00 0.00 C ATOM 181 CG LYS A 12 -6.312 -0.835 -0.894 1.00 0.00 C ATOM 182 CD LYS A 12 -6.833 -1.455 -2.195 1.00 0.00 C ATOM 183 CE LYS A 12 -6.805 -2.990 -2.187 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.203 -3.548 -3.506 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.843 -1.939 1.385 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.500 0.440 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.915 -2.411 0.464 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.102 -1.133 0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.412 0.249 -0.955 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.248 -1.052 -0.802 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.855 -1.118 -2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.233 -1.091 -3.029 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.803 -3.336 -1.932 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.477 -3.363 -1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.174 -4.587 -3.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.168 -3.237 -3.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.546 -3.211 -4.238 1.00 0.00 H new ATOM 198 N LYS A 13 -7.009 -1.913 3.671 1.00 0.00 N ATOM 199 CA LYS A 13 -7.673 -2.209 4.957 1.00 0.00 C ATOM 200 C LYS A 13 -7.384 -1.139 6.021 1.00 0.00 C ATOM 201 O LYS A 13 -8.293 -0.741 6.751 1.00 0.00 O ATOM 202 CB LYS A 13 -7.259 -3.622 5.410 1.00 0.00 C ATOM 203 CG LYS A 13 -7.997 -4.095 6.674 1.00 0.00 C ATOM 204 CD LYS A 13 -7.595 -5.515 7.105 1.00 0.00 C ATOM 205 CE LYS A 13 -8.003 -6.578 6.074 1.00 0.00 C ATOM 206 NZ LYS A 13 -7.703 -7.952 6.557 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.256 -2.565 3.452 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.754 -2.185 4.819 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.451 -4.326 4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.185 -3.636 5.598 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.792 -3.401 7.489 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.072 -4.066 6.494 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.516 -5.554 7.256 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.059 -5.746 8.064 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.069 -6.491 5.863 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.476 -6.398 5.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.991 -8.644 5.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.682 -8.042 6.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.225 -8.132 7.438 1.00 0.00 H new ATOM 220 N LYS A 14 -6.141 -0.644 6.083 1.00 0.00 N ATOM 221 CA LYS A 14 -5.691 0.404 7.028 1.00 0.00 C ATOM 222 C LYS A 14 -5.899 1.843 6.522 1.00 0.00 C ATOM 223 O LYS A 14 -5.757 2.785 7.302 1.00 0.00 O ATOM 224 CB LYS A 14 -4.214 0.156 7.413 1.00 0.00 C ATOM 225 CG LYS A 14 -4.015 -0.824 8.584 1.00 0.00 C ATOM 226 CD LYS A 14 -4.391 -2.285 8.283 1.00 0.00 C ATOM 227 CE LYS A 14 -4.202 -3.206 9.499 1.00 0.00 C ATOM 228 NZ LYS A 14 -2.780 -3.329 9.923 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.396 -0.965 5.464 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.326 0.322 7.910 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.684 -0.227 6.541 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.754 1.110 7.672 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.970 -0.790 8.892 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.609 -0.479 9.431 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.430 -2.329 7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.781 -2.650 7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.792 -2.823 10.332 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.591 -4.196 9.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.708 -4.014 10.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.205 -3.656 9.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.432 -2.403 10.243 1.00 0.00 H new ATOM 242 N GLY A 15 -6.197 2.036 5.232 1.00 0.00 N ATOM 243 CA GLY A 15 -6.200 3.357 4.576 1.00 0.00 C ATOM 244 C GLY A 15 -4.793 3.932 4.338 1.00 0.00 C ATOM 245 O GLY A 15 -4.631 5.131 4.094 1.00 0.00 O ATOM 0 H GLY A 15 -6.446 1.273 4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.717 3.277 3.620 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.770 4.056 5.189 1.00 0.00 H new ATOM 249 N LYS A 16 -3.763 3.080 4.419 1.00 0.00 N ATOM 250 CA LYS A 16 -2.335 3.412 4.294 1.00 0.00 C ATOM 251 C LYS A 16 -1.845 3.473 2.837 1.00 0.00 C ATOM 252 O LYS A 16 -0.732 3.930 2.588 1.00 0.00 O ATOM 253 CB LYS A 16 -1.561 2.426 5.198 1.00 0.00 C ATOM 254 CG LYS A 16 -0.057 2.722 5.330 1.00 0.00 C ATOM 255 CD LYS A 16 0.812 1.849 4.409 1.00 0.00 C ATOM 256 CE LYS A 16 2.174 2.524 4.224 1.00 0.00 C ATOM 257 NZ LYS A 16 3.124 1.668 3.464 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.910 2.084 4.583 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.148 4.430 4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.008 2.437 6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.686 1.418 4.804 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.122 3.772 5.100 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.249 2.565 6.364 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.939 0.856 4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.323 1.717 3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.041 3.471 3.700 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.598 2.757 5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.033 2.164 3.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.272 0.775 3.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.732 1.466 2.522 1.00 0.00 H new ATOM 271 N CYS A 17 -2.661 3.057 1.863 1.00 0.00 N ATOM 272 CA CYS A 17 -2.307 3.090 0.446 1.00 0.00 C ATOM 273 C CYS A 17 -2.225 4.531 -0.081 1.00 0.00 C ATOM 274 O CYS A 17 -3.236 5.172 -0.380 1.00 0.00 O ATOM 275 CB CYS A 17 -3.296 2.252 -0.365 1.00 0.00 C ATOM 276 SG CYS A 17 -2.656 1.872 -2.008 1.00 0.00 S ATOM 0 H CYS A 17 -3.594 2.685 2.041 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.315 2.654 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.509 1.324 0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.239 2.790 -0.457 1.00 0.00 H new ATOM 281 N LYS A 18 -0.993 5.033 -0.171 1.00 0.00 N ATOM 282 CA LYS A 18 -0.620 6.398 -0.576 1.00 0.00 C ATOM 283 C LYS A 18 0.679 6.364 -1.390 1.00 0.00 C ATOM 284 O LYS A 18 1.408 5.368 -1.352 1.00 0.00 O ATOM 285 CB LYS A 18 -0.468 7.292 0.676 1.00 0.00 C ATOM 286 CG LYS A 18 -1.788 7.500 1.442 1.00 0.00 C ATOM 287 CD LYS A 18 -1.620 8.526 2.574 1.00 0.00 C ATOM 288 CE LYS A 18 -2.948 8.853 3.276 1.00 0.00 C ATOM 289 NZ LYS A 18 -3.417 7.766 4.177 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.175 4.466 0.050 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.405 6.819 -1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.266 6.844 1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.074 8.263 0.375 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.562 7.839 0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.124 6.550 1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.911 8.141 3.307 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.192 9.443 2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.830 9.770 3.854 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.712 9.047 2.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.173 8.128 4.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.783 6.977 3.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.624 7.433 4.761 1.00 0.00 H new ATOM 303 N GLY A 19 0.967 7.435 -2.131 1.00 0.00 N ATOM 304 CA GLY A 19 2.211 7.579 -2.899 1.00 0.00 C ATOM 305 C GLY A 19 2.446 6.410 -3.875 1.00 0.00 C ATOM 306 O GLY A 19 1.536 6.084 -4.647 1.00 0.00 O ATOM 0 H GLY A 19 0.340 8.235 -2.218 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.181 8.514 -3.459 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.053 7.646 -2.210 1.00 0.00 H new ATOM 310 N PRO A 20 3.618 5.739 -3.843 1.00 0.00 N ATOM 311 CA PRO A 20 3.922 4.620 -4.736 1.00 0.00 C ATOM 312 C PRO A 20 2.907 3.474 -4.665 1.00 0.00 C ATOM 313 O PRO A 20 2.506 2.964 -5.706 1.00 0.00 O ATOM 314 CB PRO A 20 5.328 4.144 -4.346 1.00 0.00 C ATOM 315 CG PRO A 20 5.967 5.397 -3.752 1.00 0.00 C ATOM 316 CD PRO A 20 4.790 6.057 -3.040 1.00 0.00 C ATOM 0 HA PRO A 20 3.870 4.954 -5.772 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.291 3.329 -3.623 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.884 3.779 -5.210 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.775 5.153 -3.062 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.390 6.042 -4.522 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.684 5.677 -2.024 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.932 7.135 -2.964 1.00 0.00 H new ATOM 324 N LEU A 21 2.421 3.095 -3.475 1.00 0.00 N ATOM 325 CA LEU A 21 1.480 1.968 -3.330 1.00 0.00 C ATOM 326 C LEU A 21 0.141 2.258 -4.037 1.00 0.00 C ATOM 327 O LEU A 21 -0.426 1.394 -4.707 1.00 0.00 O ATOM 328 CB LEU A 21 1.277 1.654 -1.827 1.00 0.00 C ATOM 329 CG LEU A 21 1.195 0.161 -1.442 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.222 -0.672 -2.276 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.567 -0.507 -1.531 1.00 0.00 C ATOM 0 H LEU A 21 2.663 3.551 -2.595 1.00 0.00 H new ATOM 0 HA LEU A 21 1.904 1.089 -3.815 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.098 2.106 -1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.360 2.143 -1.497 1.00 0.00 H new ATOM 0 HG LEU A 21 0.819 0.179 -0.419 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.237 -1.705 -1.929 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.785 -0.268 -2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.519 -0.637 -3.324 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.479 -1.558 -1.254 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.943 -0.431 -2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.259 -0.010 -0.851 1.00 0.00 H new ATOM 343 N LYS A 22 -0.322 3.511 -3.953 1.00 0.00 N ATOM 344 CA LYS A 22 -1.533 4.011 -4.628 1.00 0.00 C ATOM 345 C LYS A 22 -1.345 4.084 -6.145 1.00 0.00 C ATOM 346 O LYS A 22 -2.256 3.711 -6.878 1.00 0.00 O ATOM 347 CB LYS A 22 -1.924 5.364 -4.012 1.00 0.00 C ATOM 348 CG LYS A 22 -3.171 5.978 -4.668 1.00 0.00 C ATOM 349 CD LYS A 22 -3.692 7.166 -3.849 1.00 0.00 C ATOM 350 CE LYS A 22 -4.894 7.802 -4.556 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.449 8.943 -3.781 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.146 4.228 -3.399 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.354 3.311 -4.470 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.107 5.233 -2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.089 6.058 -4.109 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.931 6.306 -5.679 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.951 5.221 -4.755 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.980 6.833 -2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.901 7.905 -3.722 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.593 8.146 -5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.670 7.050 -4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.260 9.347 -4.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.759 8.609 -2.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.716 9.672 -3.663 1.00 0.00 H new ATOM 365 N LEU A 23 -0.164 4.479 -6.623 1.00 0.00 N ATOM 366 CA LEU A 23 0.177 4.478 -8.052 1.00 0.00 C ATOM 367 C LEU A 23 0.264 3.050 -8.632 1.00 0.00 C ATOM 368 O LEU A 23 -0.190 2.807 -9.751 1.00 0.00 O ATOM 369 CB LEU A 23 1.489 5.267 -8.230 1.00 0.00 C ATOM 370 CG LEU A 23 1.976 5.411 -9.684 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.978 6.164 -10.567 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.300 6.177 -9.702 1.00 0.00 C ATOM 0 H LEU A 23 0.592 4.813 -6.025 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.618 4.963 -8.619 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.355 6.263 -7.808 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.270 4.777 -7.649 1.00 0.00 H new ATOM 0 HG LEU A 23 2.091 4.403 -10.082 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.372 6.237 -11.581 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.030 5.627 -10.584 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.821 7.165 -10.166 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.647 6.280 -10.730 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.154 7.166 -9.267 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.044 5.632 -9.121 1.00 0.00 H new ATOM 384 N VAL A 24 0.797 2.101 -7.857 1.00 0.00 N ATOM 385 CA VAL A 24 0.929 0.675 -8.215 1.00 0.00 C ATOM 386 C VAL A 24 -0.432 -0.032 -8.250 1.00 0.00 C ATOM 387 O VAL A 24 -0.727 -0.759 -9.200 1.00 0.00 O ATOM 388 CB VAL A 24 1.881 -0.019 -7.216 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.892 -1.551 -7.314 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.325 0.459 -7.414 1.00 0.00 C ATOM 0 H VAL A 24 1.164 2.306 -6.928 1.00 0.00 H new ATOM 0 HA VAL A 24 1.347 0.610 -9.220 1.00 0.00 H new ATOM 0 HB VAL A 24 1.493 0.258 -6.236 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.586 -1.958 -6.579 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.891 -1.935 -7.119 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.207 -1.849 -8.314 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.976 -0.044 -6.699 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.650 0.225 -8.428 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.377 1.536 -7.256 1.00 0.00 H new ATOM 400 N CYS A 25 -1.257 0.171 -7.219 1.00 0.00 N ATOM 401 CA CYS A 25 -2.458 -0.633 -6.955 1.00 0.00 C ATOM 402 C CYS A 25 -3.789 0.082 -7.279 1.00 0.00 C ATOM 403 O CYS A 25 -4.856 -0.537 -7.250 1.00 0.00 O ATOM 404 CB CYS A 25 -2.378 -1.094 -5.498 1.00 0.00 C ATOM 405 SG CYS A 25 -3.445 -2.495 -5.080 1.00 0.00 S ATOM 0 H CYS A 25 -1.108 0.910 -6.532 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.468 -1.487 -7.633 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.346 -1.363 -5.274 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.636 -0.255 -4.852 1.00 0.00 H new ATOM 410 N LYS A 26 -3.731 1.380 -7.610 1.00 0.00 N ATOM 411 CA LYS A 26 -4.868 2.254 -7.986 1.00 0.00 C ATOM 412 C LYS A 26 -5.952 2.309 -6.904 1.00 0.00 C ATOM 413 O LYS A 26 -7.152 2.162 -7.155 1.00 0.00 O ATOM 414 CB LYS A 26 -5.362 1.932 -9.407 1.00 0.00 C ATOM 415 CG LYS A 26 -4.231 2.057 -10.443 1.00 0.00 C ATOM 416 CD LYS A 26 -3.710 3.481 -10.709 1.00 0.00 C ATOM 417 CE LYS A 26 -4.801 4.402 -11.273 1.00 0.00 C ATOM 418 NZ LYS A 26 -4.263 5.743 -11.621 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.844 1.883 -7.626 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.515 3.284 -8.035 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.768 0.921 -9.431 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.175 2.608 -9.672 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.394 1.442 -10.113 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.582 1.638 -11.386 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.324 3.904 -9.782 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.877 3.436 -11.410 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.240 3.945 -12.160 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.601 4.510 -10.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.029 6.337 -11.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.866 6.189 -10.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.517 5.642 -12.339 1.00 0.00 H new ATOM 432 N CYS A 27 -5.456 2.511 -5.686 1.00 0.00 N ATOM 433 CA CYS A 27 -6.222 2.638 -4.438 1.00 0.00 C ATOM 434 C CYS A 27 -7.186 3.850 -4.437 1.00 0.00 C ATOM 435 O CYS A 27 -8.308 3.714 -3.895 1.00 0.00 O ATOM 436 CB CYS A 27 -5.243 2.681 -3.255 1.00 0.00 C ATOM 437 SG CYS A 27 -4.262 1.181 -3.028 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.819 4.927 -4.958 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.452 2.596 -5.529 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.868 1.765 -4.344 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.566 3.524 -3.393 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.807 2.871 -2.342 1.00 0.00 H new