USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 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+ 158:sc= 0.355 (180deg=0.153) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00425) 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+ -175:sc= 1.34 (180deg=1.25) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.692 -7.228 2.811 1.00 0.00 N ATOM 11 CA LEU A 2 5.773 -7.955 1.917 1.00 0.00 C ATOM 12 C LEU A 2 5.940 -7.502 0.449 1.00 0.00 C ATOM 13 O LEU A 2 6.255 -6.330 0.211 1.00 0.00 O ATOM 14 CB LEU A 2 4.316 -7.723 2.373 1.00 0.00 C ATOM 15 CG LEU A 2 3.907 -8.429 3.678 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.508 -7.968 4.085 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.879 -9.952 3.528 1.00 0.00 C ATOM 0 HA LEU A 2 6.013 -9.017 1.972 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.159 -6.651 2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.648 -8.054 1.577 1.00 0.00 H new ATOM 0 HG LEU A 2 4.649 -8.168 4.433 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.215 -8.466 5.009 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.511 -6.889 4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.798 -8.219 3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.585 -10.405 4.475 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.162 -10.228 2.755 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.870 -10.308 3.247 1.00 0.00 H new ATOM 29 N PRO A 3 5.697 -8.384 -0.542 1.00 0.00 N ATOM 30 CA PRO A 3 5.683 -8.017 -1.957 1.00 0.00 C ATOM 31 C PRO A 3 4.435 -7.190 -2.298 1.00 0.00 C ATOM 32 O PRO A 3 3.384 -7.333 -1.666 1.00 0.00 O ATOM 33 CB PRO A 3 5.717 -9.348 -2.714 1.00 0.00 C ATOM 34 CG PRO A 3 4.945 -10.284 -1.785 1.00 0.00 C ATOM 35 CD PRO A 3 5.342 -9.790 -0.392 1.00 0.00 C ATOM 0 HA PRO A 3 6.529 -7.387 -2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.244 -9.269 -3.693 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.737 -9.693 -2.880 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.869 -10.216 -1.946 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.225 -11.326 -1.939 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.519 -9.910 0.312 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.182 -10.364 -0.001 1.00 0.00 H new ATOM 43 N ARG A 4 4.520 -6.358 -3.344 1.00 0.00 N ATOM 44 CA ARG A 4 3.460 -5.405 -3.752 1.00 0.00 C ATOM 45 C ARG A 4 2.094 -6.063 -3.986 1.00 0.00 C ATOM 46 O ARG A 4 1.073 -5.481 -3.625 1.00 0.00 O ATOM 47 CB ARG A 4 3.906 -4.635 -5.010 1.00 0.00 C ATOM 48 CG ARG A 4 5.047 -3.647 -4.716 1.00 0.00 C ATOM 49 CD ARG A 4 5.468 -2.841 -5.954 1.00 0.00 C ATOM 50 NE ARG A 4 6.087 -3.688 -6.995 1.00 0.00 N ATOM 51 CZ ARG A 4 6.455 -3.305 -8.206 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.310 -2.078 -8.620 1.00 0.00 N ATOM 53 NH2 ARG A 4 6.983 -4.159 -9.035 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.341 -6.322 -3.948 1.00 0.00 H new ATOM 0 HA ARG A 4 3.323 -4.717 -2.918 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.230 -5.344 -5.772 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.055 -4.092 -5.421 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.734 -2.960 -3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.908 -4.196 -4.335 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.595 -2.338 -6.370 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.172 -2.064 -5.656 1.00 0.00 H new ATOM 0 HE ARG A 4 6.246 -4.667 -6.755 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.901 -1.376 -8.003 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.606 -1.819 -9.561 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.115 -5.130 -8.752 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.265 -3.857 -9.968 1.00 0.00 H new ATOM 67 N LYS A 5 2.071 -7.296 -4.506 1.00 0.00 N ATOM 68 CA LYS A 5 0.844 -8.078 -4.767 1.00 0.00 C ATOM 69 C LYS A 5 0.069 -8.480 -3.500 1.00 0.00 C ATOM 70 O LYS A 5 -1.130 -8.745 -3.583 1.00 0.00 O ATOM 71 CB LYS A 5 1.177 -9.288 -5.662 1.00 0.00 C ATOM 72 CG LYS A 5 2.046 -10.358 -4.975 1.00 0.00 C ATOM 73 CD LYS A 5 2.509 -11.466 -5.932 1.00 0.00 C ATOM 74 CE LYS A 5 1.336 -12.295 -6.477 1.00 0.00 C ATOM 75 NZ LYS A 5 1.807 -13.397 -7.357 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.922 -7.795 -4.765 1.00 0.00 H new ATOM 0 HA LYS A 5 0.156 -7.422 -5.299 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.246 -9.749 -5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.693 -8.935 -6.555 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.920 -9.879 -4.534 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.481 -10.806 -4.157 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.053 -11.020 -6.764 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.205 -12.124 -5.412 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.766 -12.711 -5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.660 -11.647 -7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.989 -13.936 -7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.329 -12.998 -8.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.432 -14.029 -6.817 1.00 0.00 H new ATOM 89 N ILE A 6 0.729 -8.486 -2.336 1.00 0.00 N ATOM 90 CA ILE A 6 0.111 -8.682 -1.012 1.00 0.00 C ATOM 91 C ILE A 6 -0.047 -7.333 -0.298 1.00 0.00 C ATOM 92 O ILE A 6 -1.127 -7.018 0.201 1.00 0.00 O ATOM 93 CB ILE A 6 0.927 -9.689 -0.163 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.055 -11.049 -0.889 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.258 -9.873 1.213 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.930 -12.080 -0.164 1.00 0.00 C ATOM 0 H ILE A 6 1.739 -8.351 -2.284 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.883 -9.109 -1.148 1.00 0.00 H new ATOM 0 HB ILE A 6 1.931 -9.290 -0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.058 -11.469 -1.024 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.467 -10.878 -1.884 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.835 -10.582 1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.219 -8.914 1.730 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.754 -10.253 1.077 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.963 -13.002 -0.745 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.940 -11.686 -0.052 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.510 -12.286 0.820 1.00 0.00 H new ATOM 108 N LEU A 7 1.005 -6.506 -0.286 1.00 0.00 N ATOM 109 CA LEU A 7 1.042 -5.227 0.429 1.00 0.00 C ATOM 110 C LEU A 7 -0.019 -4.228 -0.071 1.00 0.00 C ATOM 111 O LEU A 7 -0.503 -3.417 0.711 1.00 0.00 O ATOM 112 CB LEU A 7 2.476 -4.672 0.324 1.00 0.00 C ATOM 113 CG LEU A 7 2.770 -3.422 1.176 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.544 -3.647 2.674 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.231 -3.015 0.981 1.00 0.00 C ATOM 0 H LEU A 7 1.871 -6.712 -0.783 1.00 0.00 H new ATOM 0 HA LEU A 7 0.785 -5.389 1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.173 -5.459 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.679 -4.434 -0.720 1.00 0.00 H new ATOM 0 HG LEU A 7 2.079 -2.648 0.843 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.768 -2.729 3.218 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.505 -3.926 2.847 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.198 -4.446 3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.446 -2.131 1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.881 -3.832 1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.409 -2.791 -0.071 1.00 0.00 H new ATOM 127 N CYS A 8 -0.451 -4.336 -1.331 1.00 0.00 N ATOM 128 CA CYS A 8 -1.596 -3.603 -1.883 1.00 0.00 C ATOM 129 C CYS A 8 -2.903 -3.899 -1.120 1.00 0.00 C ATOM 130 O CYS A 8 -3.629 -2.971 -0.758 1.00 0.00 O ATOM 131 CB CYS A 8 -1.693 -3.950 -3.380 1.00 0.00 C ATOM 132 SG CYS A 8 -3.169 -3.399 -4.282 1.00 0.00 S ATOM 0 H CYS A 8 -0.004 -4.950 -2.012 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.444 -2.530 -1.765 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.819 -3.530 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.626 -5.034 -3.478 1.00 0.00 H new ATOM 137 N ALA A 9 -3.179 -5.166 -0.790 1.00 0.00 N ATOM 138 CA ALA A 9 -4.380 -5.535 -0.039 1.00 0.00 C ATOM 139 C ALA A 9 -4.306 -5.014 1.406 1.00 0.00 C ATOM 140 O ALA A 9 -5.267 -4.431 1.904 1.00 0.00 O ATOM 141 CB ALA A 9 -4.557 -7.057 -0.104 1.00 0.00 C ATOM 0 H ALA A 9 -2.581 -5.956 -1.034 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.257 -5.067 -0.486 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.449 -7.344 0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.663 -7.367 -1.144 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.685 -7.544 0.333 1.00 0.00 H new ATOM 147 N ILE A 10 -3.138 -5.139 2.045 1.00 0.00 N ATOM 148 CA ILE A 10 -2.873 -4.619 3.396 1.00 0.00 C ATOM 149 C ILE A 10 -3.077 -3.098 3.446 1.00 0.00 C ATOM 150 O ILE A 10 -3.824 -2.604 4.293 1.00 0.00 O ATOM 151 CB ILE A 10 -1.442 -5.003 3.840 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.174 -6.525 3.782 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.122 -4.445 5.238 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.024 -7.392 4.721 1.00 0.00 C ATOM 0 H ILE A 10 -2.334 -5.612 1.633 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.583 -5.070 4.090 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.769 -4.541 3.118 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.337 -6.864 2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.123 -6.698 4.012 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.109 -4.732 5.521 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.200 -3.358 5.222 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.830 -4.849 5.962 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.751 -8.440 4.595 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.846 -7.092 5.754 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.079 -7.261 4.482 1.00 0.00 H new ATOM 166 N ALA A 11 -2.474 -2.361 2.509 1.00 0.00 N ATOM 167 CA ALA A 11 -2.577 -0.907 2.405 1.00 0.00 C ATOM 168 C ALA A 11 -4.037 -0.450 2.259 1.00 0.00 C ATOM 169 O ALA A 11 -4.475 0.465 2.961 1.00 0.00 O ATOM 170 CB ALA A 11 -1.734 -0.457 1.204 1.00 0.00 C ATOM 0 H ALA A 11 -1.886 -2.772 1.784 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.202 -0.448 3.320 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.793 0.627 1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.696 -0.751 1.358 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.113 -0.927 0.297 1.00 0.00 H new ATOM 176 N LYS A 12 -4.813 -1.123 1.399 1.00 0.00 N ATOM 177 CA LYS A 12 -6.235 -0.834 1.173 1.00 0.00 C ATOM 178 C LYS A 12 -7.112 -1.144 2.395 1.00 0.00 C ATOM 179 O LYS A 12 -7.957 -0.325 2.756 1.00 0.00 O ATOM 180 CB LYS A 12 -6.714 -1.599 -0.077 1.00 0.00 C ATOM 181 CG LYS A 12 -7.848 -0.864 -0.809 1.00 0.00 C ATOM 182 CD LYS A 12 -7.368 0.331 -1.651 1.00 0.00 C ATOM 183 CE LYS A 12 -6.475 -0.047 -2.842 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.173 -0.824 -3.897 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.465 -1.896 0.832 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.339 0.238 1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.875 -1.739 -0.759 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.056 -2.592 0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.367 -1.569 -1.458 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.574 -0.512 -0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.239 0.870 -2.023 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.820 1.017 -1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.071 0.864 -3.283 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.628 -0.628 -2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.660 -0.726 -4.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.206 -1.827 -3.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.142 -0.464 -4.010 1.00 0.00 H new ATOM 198 N LYS A 13 -6.891 -2.283 3.070 1.00 0.00 N ATOM 199 CA LYS A 13 -7.675 -2.712 4.251 1.00 0.00 C ATOM 200 C LYS A 13 -7.392 -1.873 5.505 1.00 0.00 C ATOM 201 O LYS A 13 -8.319 -1.606 6.271 1.00 0.00 O ATOM 202 CB LYS A 13 -7.463 -4.216 4.528 1.00 0.00 C ATOM 203 CG LYS A 13 -8.532 -5.122 3.888 1.00 0.00 C ATOM 204 CD LYS A 13 -8.609 -5.051 2.353 1.00 0.00 C ATOM 205 CE LYS A 13 -9.626 -6.043 1.770 1.00 0.00 C ATOM 206 NZ LYS A 13 -11.032 -5.685 2.098 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.157 -2.942 2.813 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.723 -2.542 4.006 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.481 -4.510 4.156 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.458 -4.380 5.606 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.335 -6.154 4.180 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.506 -4.855 4.299 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.880 -4.039 2.052 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.624 -5.256 1.933 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.509 -6.082 0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.412 -7.042 2.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.676 -6.387 1.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.155 -5.673 3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.249 -4.744 1.713 1.00 0.00 H new ATOM 220 N LYS A 14 -6.148 -1.415 5.700 1.00 0.00 N ATOM 221 CA LYS A 14 -5.765 -0.496 6.796 1.00 0.00 C ATOM 222 C LYS A 14 -6.061 0.982 6.486 1.00 0.00 C ATOM 223 O LYS A 14 -5.989 1.817 7.388 1.00 0.00 O ATOM 224 CB LYS A 14 -4.280 -0.704 7.174 1.00 0.00 C ATOM 225 CG LYS A 14 -4.040 -1.822 8.205 1.00 0.00 C ATOM 226 CD LYS A 14 -4.325 -3.248 7.700 1.00 0.00 C ATOM 227 CE LYS A 14 -4.140 -4.311 8.796 1.00 0.00 C ATOM 228 NZ LYS A 14 -2.735 -4.416 9.277 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.366 -1.671 5.098 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.391 -0.748 7.652 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.715 -0.932 6.270 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.883 0.231 7.570 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.003 -1.772 8.538 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.665 -1.631 9.078 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.345 -3.298 7.319 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.662 -3.473 6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.789 -4.072 9.638 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.459 -5.280 8.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.667 -5.171 9.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.110 -4.638 8.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.445 -3.512 9.702 1.00 0.00 H new ATOM 242 N GLY A 15 -6.374 1.320 5.232 1.00 0.00 N ATOM 243 CA GLY A 15 -6.509 2.707 4.761 1.00 0.00 C ATOM 244 C GLY A 15 -5.175 3.472 4.732 1.00 0.00 C ATOM 245 O GLY A 15 -5.163 4.703 4.809 1.00 0.00 O ATOM 0 H GLY A 15 -6.544 0.629 4.502 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.939 2.703 3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.209 3.236 5.407 1.00 0.00 H new ATOM 249 N LYS A 16 -4.050 2.746 4.658 1.00 0.00 N ATOM 250 CA LYS A 16 -2.671 3.246 4.771 1.00 0.00 C ATOM 251 C LYS A 16 -1.933 3.063 3.439 1.00 0.00 C ATOM 252 O LYS A 16 -1.027 2.239 3.312 1.00 0.00 O ATOM 253 CB LYS A 16 -2.002 2.550 5.974 1.00 0.00 C ATOM 254 CG LYS A 16 -0.653 3.161 6.394 1.00 0.00 C ATOM 255 CD LYS A 16 -0.797 4.535 7.067 1.00 0.00 C ATOM 256 CE LYS A 16 0.591 5.079 7.418 1.00 0.00 C ATOM 257 NZ LYS A 16 0.508 6.355 8.177 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.079 1.737 4.509 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.645 4.318 4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.683 2.586 6.824 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.851 1.498 5.731 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.149 2.479 7.079 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.016 3.259 5.515 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.312 5.226 6.400 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.404 4.449 7.968 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.133 4.340 8.008 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.162 5.237 6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.467 6.692 8.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.013 7.068 7.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.015 6.199 9.062 1.00 0.00 H new ATOM 271 N CYS A 17 -2.374 3.805 2.425 1.00 0.00 N ATOM 272 CA CYS A 17 -1.874 3.733 1.053 1.00 0.00 C ATOM 273 C CYS A 17 -1.595 5.136 0.487 1.00 0.00 C ATOM 274 O CYS A 17 -2.512 5.953 0.361 1.00 0.00 O ATOM 275 CB CYS A 17 -2.912 2.999 0.202 1.00 0.00 C ATOM 276 SG CYS A 17 -2.305 2.560 -1.433 1.00 0.00 S ATOM 0 H CYS A 17 -3.115 4.497 2.540 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.929 3.191 1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.224 2.093 0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.797 3.627 0.098 1.00 0.00 H new ATOM 281 N LYS A 18 -0.331 5.411 0.139 1.00 0.00 N ATOM 282 CA LYS A 18 0.161 6.699 -0.398 1.00 0.00 C ATOM 283 C LYS A 18 1.312 6.490 -1.389 1.00 0.00 C ATOM 284 O LYS A 18 1.873 5.396 -1.472 1.00 0.00 O ATOM 285 CB LYS A 18 0.620 7.619 0.757 1.00 0.00 C ATOM 286 CG LYS A 18 -0.528 8.114 1.650 1.00 0.00 C ATOM 287 CD LYS A 18 -0.044 9.190 2.633 1.00 0.00 C ATOM 288 CE LYS A 18 -1.217 9.688 3.488 1.00 0.00 C ATOM 289 NZ LYS A 18 -0.798 10.775 4.412 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.412 4.717 0.225 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.663 7.173 -0.932 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.341 7.081 1.373 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.139 8.481 0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.327 8.519 1.029 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.949 7.275 2.204 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.737 8.783 3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.396 10.023 2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.014 10.049 2.838 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.627 8.858 4.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.615 11.087 4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.055 10.422 5.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.430 11.577 3.861 1.00 0.00 H new ATOM 303 N GLY A 19 1.666 7.542 -2.132 1.00 0.00 N ATOM 304 CA GLY A 19 2.867 7.593 -2.977 1.00 0.00 C ATOM 305 C GLY A 19 2.947 6.440 -3.992 1.00 0.00 C ATOM 306 O GLY A 19 1.946 6.155 -4.660 1.00 0.00 O ATOM 0 H GLY A 19 1.116 8.400 -2.165 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.885 8.542 -3.513 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.752 7.570 -2.341 1.00 0.00 H new ATOM 310 N PRO A 20 4.093 5.735 -4.100 1.00 0.00 N ATOM 311 CA PRO A 20 4.239 4.581 -4.986 1.00 0.00 C ATOM 312 C PRO A 20 3.200 3.480 -4.738 1.00 0.00 C ATOM 313 O PRO A 20 2.682 2.914 -5.695 1.00 0.00 O ATOM 314 CB PRO A 20 5.665 4.065 -4.761 1.00 0.00 C ATOM 315 CG PRO A 20 6.419 5.310 -4.305 1.00 0.00 C ATOM 316 CD PRO A 20 5.370 6.040 -3.470 1.00 0.00 C ATOM 0 HA PRO A 20 4.066 4.881 -6.020 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.694 3.278 -4.007 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.091 3.648 -5.674 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.302 5.058 -3.718 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.758 5.912 -5.148 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.388 5.702 -2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.555 7.114 -3.458 1.00 0.00 H new ATOM 324 N LEU A 21 2.820 3.208 -3.484 1.00 0.00 N ATOM 325 CA LEU A 21 1.834 2.161 -3.166 1.00 0.00 C ATOM 326 C LEU A 21 0.451 2.500 -3.750 1.00 0.00 C ATOM 327 O LEU A 21 -0.204 1.648 -4.344 1.00 0.00 O ATOM 328 CB LEU A 21 1.784 1.950 -1.633 1.00 0.00 C ATOM 329 CG LEU A 21 1.630 0.492 -1.154 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.443 -0.252 -1.763 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.892 -0.322 -1.438 1.00 0.00 C ATOM 0 H LEU A 21 3.181 3.700 -2.667 1.00 0.00 H new ATOM 0 HA LEU A 21 2.142 1.225 -3.631 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.697 2.359 -1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.954 2.532 -1.233 1.00 0.00 H new ATOM 0 HG LEU A 21 1.452 0.581 -0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.411 -1.269 -1.371 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.481 0.265 -1.506 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.551 -0.284 -2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.751 -1.345 -1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.087 -0.328 -2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.739 0.126 -0.918 1.00 0.00 H new ATOM 343 N LYS A 22 0.047 3.770 -3.670 1.00 0.00 N ATOM 344 CA LYS A 22 -1.191 4.309 -4.266 1.00 0.00 C ATOM 345 C LYS A 22 -1.149 4.298 -5.795 1.00 0.00 C ATOM 346 O LYS A 22 -2.149 3.948 -6.418 1.00 0.00 O ATOM 347 CB LYS A 22 -1.448 5.708 -3.681 1.00 0.00 C ATOM 348 CG LYS A 22 -2.587 6.481 -4.365 1.00 0.00 C ATOM 349 CD LYS A 22 -2.932 7.724 -3.536 1.00 0.00 C ATOM 350 CE LYS A 22 -3.809 8.729 -4.299 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.257 8.425 -4.178 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.586 4.480 -3.174 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.031 3.664 -4.007 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.678 5.609 -2.620 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.532 6.294 -3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.289 6.774 -5.372 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.465 5.843 -4.465 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.449 7.416 -2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.010 8.216 -3.227 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.619 9.733 -3.920 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.527 8.727 -5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.800 9.079 -4.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.433 7.447 -4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.553 8.536 -3.187 1.00 0.00 H new ATOM 365 N LEU A 23 0.002 4.594 -6.396 1.00 0.00 N ATOM 366 CA LEU A 23 0.222 4.483 -7.846 1.00 0.00 C ATOM 367 C LEU A 23 0.081 3.026 -8.337 1.00 0.00 C ATOM 368 O LEU A 23 -0.556 2.775 -9.361 1.00 0.00 O ATOM 369 CB LEU A 23 1.588 5.125 -8.168 1.00 0.00 C ATOM 370 CG LEU A 23 1.946 5.219 -9.666 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.921 6.378 -9.887 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.636 3.958 -10.199 1.00 0.00 C ATOM 0 H LEU A 23 0.822 4.923 -5.887 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.549 5.024 -8.395 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.605 6.130 -7.745 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.366 4.553 -7.662 1.00 0.00 H new ATOM 0 HG LEU A 23 1.003 5.358 -10.194 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.174 6.444 -10.945 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.457 7.310 -9.566 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.828 6.206 -9.307 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.862 4.087 -11.258 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.561 3.789 -9.648 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.976 3.100 -10.071 1.00 0.00 H new ATOM 384 N VAL A 24 0.617 2.061 -7.582 1.00 0.00 N ATOM 385 CA VAL A 24 0.559 0.613 -7.872 1.00 0.00 C ATOM 386 C VAL A 24 -0.851 0.036 -7.664 1.00 0.00 C ATOM 387 O VAL A 24 -1.336 -0.745 -8.482 1.00 0.00 O ATOM 388 CB VAL A 24 1.578 -0.125 -6.971 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.481 -1.654 -7.033 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.017 0.252 -7.344 1.00 0.00 C ATOM 0 H VAL A 24 1.122 2.268 -6.720 1.00 0.00 H new ATOM 0 HA VAL A 24 0.811 0.466 -8.922 1.00 0.00 H new ATOM 0 HB VAL A 24 1.325 0.195 -5.960 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.229 -2.093 -6.373 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.487 -1.969 -6.715 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.658 -1.989 -8.055 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.712 -0.281 -6.695 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.207 -0.021 -8.382 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.156 1.326 -7.220 1.00 0.00 H new ATOM 400 N CYS A 25 -1.503 0.420 -6.565 1.00 0.00 N ATOM 401 CA CYS A 25 -2.706 -0.222 -6.018 1.00 0.00 C ATOM 402 C CYS A 25 -4.011 0.569 -6.260 1.00 0.00 C ATOM 403 O CYS A 25 -5.088 0.153 -5.823 1.00 0.00 O ATOM 404 CB CYS A 25 -2.409 -0.444 -4.533 1.00 0.00 C ATOM 405 SG CYS A 25 -3.526 -1.517 -3.607 1.00 0.00 S ATOM 0 H CYS A 25 -1.198 1.218 -6.008 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.903 -1.162 -6.534 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.403 -0.855 -4.450 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.397 0.530 -4.044 1.00 0.00 H new ATOM 410 N LYS A 26 -3.908 1.716 -6.951 1.00 0.00 N ATOM 411 CA LYS A 26 -4.982 2.667 -7.338 1.00 0.00 C ATOM 412 C LYS A 26 -5.913 3.107 -6.192 1.00 0.00 C ATOM 413 O LYS A 26 -7.108 3.349 -6.382 1.00 0.00 O ATOM 414 CB LYS A 26 -5.653 2.272 -8.674 1.00 0.00 C ATOM 415 CG LYS A 26 -6.193 0.838 -8.785 1.00 0.00 C ATOM 416 CD LYS A 26 -7.472 0.566 -7.979 1.00 0.00 C ATOM 417 CE LYS A 26 -7.791 -0.931 -7.924 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.191 -1.484 -9.247 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.999 2.035 -7.285 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.491 3.616 -7.556 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.479 2.960 -8.855 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.929 2.425 -9.475 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.389 0.619 -9.835 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.418 0.147 -8.454 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.354 0.952 -6.966 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.308 1.101 -8.429 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.917 -1.471 -7.559 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.594 -1.101 -7.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.395 -2.499 -9.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.041 -0.990 -9.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.417 -1.349 -9.928 1.00 0.00 H new ATOM 432 N CYS A 27 -5.326 3.193 -4.998 1.00 0.00 N ATOM 433 CA CYS A 27 -5.951 3.599 -3.732 1.00 0.00 C ATOM 434 C CYS A 27 -6.675 4.962 -3.815 1.00 0.00 C ATOM 435 O CYS A 27 -7.731 5.118 -3.161 1.00 0.00 O ATOM 436 CB CYS A 27 -4.866 3.607 -2.641 1.00 0.00 C ATOM 437 SG CYS A 27 -4.001 2.034 -2.403 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.171 5.877 -4.506 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.339 2.967 -4.878 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.732 2.879 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.131 4.374 -2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.325 3.897 -1.696 1.00 0.00 H new