USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 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+ 179:sc= 1.01 (180deg=1.01) 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+ 161:sc= 1.02 (180deg=0.769) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 1.23 (180deg=1.09) USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 1.26 (180deg=1.17) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.910 -7.795 2.187 1.00 0.00 N ATOM 11 CA LEU A 2 5.897 -8.550 1.427 1.00 0.00 C ATOM 12 C LEU A 2 5.845 -8.097 -0.052 1.00 0.00 C ATOM 13 O LEU A 2 6.108 -6.920 -0.329 1.00 0.00 O ATOM 14 CB LEU A 2 4.509 -8.355 2.078 1.00 0.00 C ATOM 15 CG LEU A 2 4.293 -9.071 3.425 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.953 -8.638 4.022 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.273 -10.594 3.271 1.00 0.00 C ATOM 0 HA LEU A 2 6.174 -9.604 1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.344 -7.288 2.225 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.749 -8.701 1.378 1.00 0.00 H new ATOM 0 HG LEU A 2 5.125 -8.797 4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.799 -9.144 4.975 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.957 -7.560 4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.147 -8.902 3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.118 -11.056 4.246 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.463 -10.881 2.600 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.223 -10.930 2.857 1.00 0.00 H new ATOM 29 N PRO A 3 5.456 -8.977 -0.999 1.00 0.00 N ATOM 30 CA PRO A 3 5.140 -8.596 -2.380 1.00 0.00 C ATOM 31 C PRO A 3 4.031 -7.537 -2.444 1.00 0.00 C ATOM 32 O PRO A 3 3.100 -7.575 -1.634 1.00 0.00 O ATOM 33 CB PRO A 3 4.696 -9.886 -3.084 1.00 0.00 C ATOM 34 CG PRO A 3 5.338 -10.991 -2.250 1.00 0.00 C ATOM 35 CD PRO A 3 5.303 -10.416 -0.836 1.00 0.00 C ATOM 0 HA PRO A 3 6.009 -8.148 -2.862 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.610 -9.978 -3.104 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.037 -9.916 -4.119 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.781 -11.925 -2.320 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.357 -11.202 -2.575 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.364 -10.657 -0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.105 -10.829 -0.224 1.00 0.00 H new ATOM 43 N ARG A 4 4.080 -6.624 -3.427 1.00 0.00 N ATOM 44 CA ARG A 4 3.151 -5.479 -3.525 1.00 0.00 C ATOM 45 C ARG A 4 1.681 -5.899 -3.486 1.00 0.00 C ATOM 46 O ARG A 4 0.929 -5.365 -2.678 1.00 0.00 O ATOM 47 CB ARG A 4 3.441 -4.642 -4.788 1.00 0.00 C ATOM 48 CG ARG A 4 4.769 -3.863 -4.763 1.00 0.00 C ATOM 49 CD ARG A 4 4.838 -2.859 -3.603 1.00 0.00 C ATOM 50 NE ARG A 4 5.952 -1.900 -3.769 1.00 0.00 N ATOM 51 CZ ARG A 4 5.874 -0.663 -4.228 1.00 0.00 C ATOM 52 NH1 ARG A 4 4.760 -0.165 -4.679 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 6.917 0.113 -4.245 1.00 0.00 N ATOM 0 H ARG A 4 4.767 -6.656 -4.181 1.00 0.00 H new ATOM 0 HA ARG A 4 3.326 -4.864 -2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.443 -5.306 -5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.625 -3.934 -4.931 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.598 -4.566 -4.681 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.893 -3.332 -5.707 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.896 -2.314 -3.538 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.960 -3.398 -2.663 1.00 0.00 H new ATOM 0 HE ARG A 4 6.880 -2.229 -3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.913 -0.733 -4.685 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.734 0.794 -5.026 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.814 -0.230 -3.901 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.839 1.065 -4.603 1.00 0.00 H new ATOM 67 N LYS A 5 1.274 -6.908 -4.262 1.00 0.00 N ATOM 68 CA LYS A 5 -0.128 -7.380 -4.316 1.00 0.00 C ATOM 69 C LYS A 5 -0.649 -7.958 -2.989 1.00 0.00 C ATOM 70 O LYS A 5 -1.857 -7.935 -2.753 1.00 0.00 O ATOM 71 CB LYS A 5 -0.302 -8.363 -5.489 1.00 0.00 C ATOM 72 CG LYS A 5 0.447 -9.697 -5.310 1.00 0.00 C ATOM 73 CD LYS A 5 0.277 -10.595 -6.541 1.00 0.00 C ATOM 74 CE LYS A 5 1.019 -11.923 -6.333 1.00 0.00 C ATOM 75 NZ LYS A 5 0.872 -12.820 -7.511 1.00 0.00 N1+ ATOM 0 H LYS A 5 1.903 -7.427 -4.875 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.753 -6.504 -4.489 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.364 -8.570 -5.621 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.045 -7.884 -6.405 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.506 -9.503 -5.141 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.072 -10.212 -4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.782 -10.785 -6.719 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.663 -10.089 -7.426 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.076 -11.726 -6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.632 -12.422 -5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.385 -13.708 -7.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.135 -13.027 -7.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.263 -12.353 -8.354 1.00 0.00 H new ATOM 89 N ILE A 6 0.245 -8.429 -2.113 1.00 0.00 N ATOM 90 CA ILE A 6 -0.087 -8.913 -0.762 1.00 0.00 C ATOM 91 C ILE A 6 -0.079 -7.748 0.236 1.00 0.00 C ATOM 92 O ILE A 6 -1.046 -7.562 0.976 1.00 0.00 O ATOM 93 CB ILE A 6 0.865 -10.057 -0.338 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.778 -11.230 -1.346 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.510 -10.517 1.087 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.676 -12.430 -1.025 1.00 0.00 C ATOM 0 H ILE A 6 1.241 -8.487 -2.325 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.095 -9.329 -0.771 1.00 0.00 H new ATOM 0 HB ILE A 6 1.893 -9.696 -0.339 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.256 -11.572 -1.394 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.036 -10.857 -2.337 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.180 -11.323 1.387 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.618 -9.680 1.777 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.520 -10.874 1.108 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.544 -13.198 -1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.718 -12.111 -1.008 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.406 -12.836 -0.050 1.00 0.00 H new ATOM 108 N LEU A 7 0.969 -6.918 0.219 1.00 0.00 N ATOM 109 CA LEU A 7 1.099 -5.722 1.062 1.00 0.00 C ATOM 110 C LEU A 7 -0.087 -4.762 0.853 1.00 0.00 C ATOM 111 O LEU A 7 -0.614 -4.192 1.806 1.00 0.00 O ATOM 112 CB LEU A 7 2.464 -5.079 0.731 1.00 0.00 C ATOM 113 CG LEU A 7 2.979 -3.933 1.628 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.357 -2.576 1.300 1.00 0.00 C ATOM 115 CD2 LEU A 7 2.806 -4.212 3.121 1.00 0.00 C ATOM 0 H LEU A 7 1.770 -7.061 -0.396 1.00 0.00 H new ATOM 0 HA LEU A 7 1.070 -5.980 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.214 -5.870 0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.413 -4.702 -0.291 1.00 0.00 H new ATOM 0 HG LEU A 7 4.044 -3.887 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.764 -1.818 1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.586 -2.311 0.268 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.276 -2.630 1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.188 -3.368 3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.749 -4.355 3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.358 -5.113 3.389 1.00 0.00 H new ATOM 127 N CYS A 8 -0.585 -4.661 -0.377 1.00 0.00 N ATOM 128 CA CYS A 8 -1.725 -3.819 -0.740 1.00 0.00 C ATOM 129 C CYS A 8 -3.075 -4.327 -0.208 1.00 0.00 C ATOM 130 O CYS A 8 -3.989 -3.522 -0.034 1.00 0.00 O ATOM 131 CB CYS A 8 -1.731 -3.618 -2.257 1.00 0.00 C ATOM 132 SG CYS A 8 -0.373 -2.548 -2.787 1.00 0.00 S ATOM 0 H CYS A 8 -0.198 -5.174 -1.169 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.597 -2.856 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.649 -4.585 -2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.681 -3.181 -2.564 1.00 0.00 H new ATOM 137 N ALA A 9 -3.199 -5.614 0.144 1.00 0.00 N ATOM 138 CA ALA A 9 -4.376 -6.128 0.852 1.00 0.00 C ATOM 139 C ALA A 9 -4.378 -5.738 2.344 1.00 0.00 C ATOM 140 O ALA A 9 -5.414 -5.820 3.003 1.00 0.00 O ATOM 141 CB ALA A 9 -4.459 -7.641 0.656 1.00 0.00 C ATOM 0 H ALA A 9 -2.492 -6.322 -0.053 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.267 -5.666 0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.332 -8.028 1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.545 -7.866 -0.407 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.559 -8.109 1.055 1.00 0.00 H new ATOM 147 N ILE A 10 -3.239 -5.267 2.867 1.00 0.00 N ATOM 148 CA ILE A 10 -3.132 -4.585 4.160 1.00 0.00 C ATOM 149 C ILE A 10 -3.340 -3.079 3.956 1.00 0.00 C ATOM 150 O ILE A 10 -4.203 -2.483 4.597 1.00 0.00 O ATOM 151 CB ILE A 10 -1.774 -4.880 4.841 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.334 -6.362 4.759 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.806 -4.382 6.296 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.294 -7.378 5.394 1.00 0.00 C ATOM 0 H ILE A 10 -2.343 -5.353 2.388 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.907 -4.963 4.827 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.015 -4.333 4.281 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.199 -6.624 3.710 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.361 -6.460 5.240 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.849 -4.591 6.773 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.991 -3.308 6.309 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.601 -4.894 6.838 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.888 -8.383 5.279 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.413 -7.153 6.454 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.264 -7.320 4.900 1.00 0.00 H new ATOM 166 N ALA A 11 -2.604 -2.466 3.021 1.00 0.00 N ATOM 167 CA ALA A 11 -2.603 -1.018 2.807 1.00 0.00 C ATOM 168 C ALA A 11 -3.991 -0.464 2.450 1.00 0.00 C ATOM 169 O ALA A 11 -4.427 0.516 3.051 1.00 0.00 O ATOM 170 CB ALA A 11 -1.572 -0.668 1.726 1.00 0.00 C ATOM 0 H ALA A 11 -1.986 -2.970 2.385 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.327 -0.541 3.748 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.567 0.410 1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.582 -0.990 2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.833 -1.174 0.797 1.00 0.00 H new ATOM 176 N LYS A 12 -4.721 -1.106 1.527 1.00 0.00 N ATOM 177 CA LYS A 12 -6.059 -0.657 1.100 1.00 0.00 C ATOM 178 C LYS A 12 -7.168 -1.030 2.093 1.00 0.00 C ATOM 179 O LYS A 12 -8.183 -0.337 2.157 1.00 0.00 O ATOM 180 CB LYS A 12 -6.347 -1.146 -0.331 1.00 0.00 C ATOM 181 CG LYS A 12 -5.279 -0.618 -1.307 1.00 0.00 C ATOM 182 CD LYS A 12 -5.684 -0.682 -2.784 1.00 0.00 C ATOM 183 CE LYS A 12 -6.001 -2.089 -3.299 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.359 -2.046 -4.742 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.403 -1.952 1.054 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.056 0.433 1.091 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.361 -2.236 -0.353 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.334 -0.808 -0.645 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.049 0.416 -1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.363 -1.192 -1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.558 -0.049 -2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.878 -0.262 -3.386 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.139 -2.740 -3.151 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.824 -2.516 -2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.555 -3.010 -5.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.205 -1.455 -4.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.568 -1.643 -5.284 1.00 0.00 H new ATOM 198 N LYS A 13 -6.946 -2.057 2.927 1.00 0.00 N ATOM 199 CA LYS A 13 -7.817 -2.418 4.064 1.00 0.00 C ATOM 200 C LYS A 13 -7.694 -1.440 5.247 1.00 0.00 C ATOM 201 O LYS A 13 -8.705 -1.097 5.861 1.00 0.00 O ATOM 202 CB LYS A 13 -7.508 -3.873 4.451 1.00 0.00 C ATOM 203 CG LYS A 13 -8.422 -4.432 5.553 1.00 0.00 C ATOM 204 CD LYS A 13 -8.297 -5.958 5.691 1.00 0.00 C ATOM 205 CE LYS A 13 -6.880 -6.415 6.068 1.00 0.00 C ATOM 206 NZ LYS A 13 -6.805 -7.895 6.194 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.140 -2.675 2.831 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.862 -2.337 3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.598 -4.501 3.565 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.472 -3.938 4.784 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.172 -3.961 6.504 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.457 -4.172 5.331 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.998 -6.307 6.449 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.585 -6.427 4.750 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.173 -6.076 5.311 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.585 -5.952 7.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.836 -8.173 6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.463 -8.214 6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.064 -8.334 5.287 1.00 0.00 H new ATOM 220 N LYS A 14 -6.479 -0.955 5.540 1.00 0.00 N ATOM 221 CA LYS A 14 -6.185 0.038 6.602 1.00 0.00 C ATOM 222 C LYS A 14 -6.326 1.503 6.151 1.00 0.00 C ATOM 223 O LYS A 14 -6.433 2.389 6.999 1.00 0.00 O ATOM 224 CB LYS A 14 -4.772 -0.218 7.175 1.00 0.00 C ATOM 225 CG LYS A 14 -4.720 -1.232 8.332 1.00 0.00 C ATOM 226 CD LYS A 14 -5.191 -2.653 7.978 1.00 0.00 C ATOM 227 CE LYS A 14 -4.928 -3.648 9.120 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.758 -3.375 10.325 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.643 -1.247 5.033 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.941 -0.103 7.375 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.127 -0.572 6.371 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.358 0.729 7.521 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.696 -1.287 8.700 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.333 -0.856 9.151 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.257 -2.636 7.751 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.678 -2.991 7.077 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.129 -4.660 8.768 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.874 -3.609 9.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.540 -4.075 11.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.549 -2.420 10.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.765 -3.438 10.074 1.00 0.00 H new ATOM 242 N GLY A 15 -6.303 1.774 4.843 1.00 0.00 N ATOM 243 CA GLY A 15 -6.213 3.131 4.277 1.00 0.00 C ATOM 244 C GLY A 15 -4.799 3.737 4.339 1.00 0.00 C ATOM 245 O GLY A 15 -4.644 4.959 4.305 1.00 0.00 O ATOM 0 H GLY A 15 -6.347 1.045 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.541 3.104 3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.902 3.784 4.812 1.00 0.00 H new ATOM 249 N LYS A 16 -3.764 2.891 4.448 1.00 0.00 N ATOM 250 CA LYS A 16 -2.348 3.239 4.667 1.00 0.00 C ATOM 251 C LYS A 16 -1.530 3.222 3.360 1.00 0.00 C ATOM 252 O LYS A 16 -0.436 2.657 3.302 1.00 0.00 O ATOM 253 CB LYS A 16 -1.795 2.307 5.763 1.00 0.00 C ATOM 254 CG LYS A 16 -0.477 2.817 6.382 1.00 0.00 C ATOM 255 CD LYS A 16 0.439 1.679 6.864 1.00 0.00 C ATOM 256 CE LYS A 16 0.933 0.746 5.742 1.00 0.00 C ATOM 257 NZ LYS A 16 1.730 1.460 4.710 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.899 1.882 4.382 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.262 4.269 5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.541 2.199 6.550 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.631 1.316 5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.056 3.418 5.645 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.706 3.473 7.222 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.303 2.112 7.367 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.097 1.086 7.605 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.539 -0.049 6.177 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.075 0.270 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.297 0.773 4.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.089 1.962 4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.362 2.144 5.172 1.00 0.00 H new ATOM 271 N CYS A 17 -2.081 3.794 2.290 1.00 0.00 N ATOM 272 CA CYS A 17 -1.501 3.810 0.945 1.00 0.00 C ATOM 273 C CYS A 17 -1.329 5.241 0.405 1.00 0.00 C ATOM 274 O CYS A 17 -2.269 6.039 0.447 1.00 0.00 O ATOM 275 CB CYS A 17 -2.401 2.979 0.029 1.00 0.00 C ATOM 276 SG CYS A 17 -1.804 2.895 -1.670 1.00 0.00 S ATOM 0 H CYS A 17 -2.978 4.278 2.337 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.500 3.379 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.481 1.968 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.405 3.404 0.034 1.00 0.00 H new ATOM 281 N LYS A 18 -0.141 5.557 -0.130 1.00 0.00 N ATOM 282 CA LYS A 18 0.249 6.866 -0.707 1.00 0.00 C ATOM 283 C LYS A 18 1.261 6.696 -1.847 1.00 0.00 C ATOM 284 O LYS A 18 1.805 5.607 -2.028 1.00 0.00 O ATOM 285 CB LYS A 18 0.877 7.757 0.398 1.00 0.00 C ATOM 286 CG LYS A 18 -0.039 8.291 1.518 1.00 0.00 C ATOM 287 CD LYS A 18 -0.779 9.606 1.197 1.00 0.00 C ATOM 288 CE LYS A 18 -1.900 9.532 0.148 1.00 0.00 C ATOM 289 NZ LYS A 18 -3.061 8.730 0.614 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.617 4.877 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.649 7.336 -1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.679 7.187 0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.339 8.615 -0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.779 7.526 1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.562 8.442 2.415 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.205 9.991 2.123 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.044 10.336 0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.233 10.541 -0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.506 9.096 -0.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.836 8.807 -0.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.779 7.733 0.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.382 9.087 1.536 1.00 0.00 H new ATOM 303 N GLY A 19 1.487 7.766 -2.616 1.00 0.00 N ATOM 304 CA GLY A 19 2.558 7.936 -3.617 1.00 0.00 C ATOM 305 C GLY A 19 2.984 6.662 -4.371 1.00 0.00 C ATOM 306 O GLY A 19 2.228 6.188 -5.225 1.00 0.00 O ATOM 0 H GLY A 19 0.892 8.592 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.231 8.675 -4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.434 8.349 -3.117 1.00 0.00 H new ATOM 310 N PRO A 20 4.162 6.081 -4.063 1.00 0.00 N ATOM 311 CA PRO A 20 4.729 4.930 -4.776 1.00 0.00 C ATOM 312 C PRO A 20 3.993 3.597 -4.551 1.00 0.00 C ATOM 313 O PRO A 20 4.384 2.584 -5.132 1.00 0.00 O ATOM 314 CB PRO A 20 6.190 4.863 -4.313 1.00 0.00 C ATOM 315 CG PRO A 20 6.118 5.392 -2.883 1.00 0.00 C ATOM 316 CD PRO A 20 5.069 6.494 -2.996 1.00 0.00 C ATOM 0 HA PRO A 20 4.628 5.075 -5.852 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.579 3.845 -4.348 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.841 5.475 -4.938 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.819 4.617 -2.177 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.079 5.779 -2.544 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.533 6.620 -2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.534 7.452 -3.228 1.00 0.00 H new ATOM 324 N LEU A 21 2.935 3.568 -3.734 1.00 0.00 N ATOM 325 CA LEU A 21 1.988 2.453 -3.610 1.00 0.00 C ATOM 326 C LEU A 21 0.630 2.784 -4.253 1.00 0.00 C ATOM 327 O LEU A 21 0.079 1.967 -4.991 1.00 0.00 O ATOM 328 CB LEU A 21 1.852 2.125 -2.114 1.00 0.00 C ATOM 329 CG LEU A 21 1.251 0.741 -1.829 1.00 0.00 C ATOM 330 CD1 LEU A 21 2.229 -0.367 -2.209 1.00 0.00 C ATOM 331 CD2 LEU A 21 0.961 0.611 -0.340 1.00 0.00 C ATOM 0 H LEU A 21 2.706 4.348 -3.118 1.00 0.00 H new ATOM 0 HA LEU A 21 2.361 1.582 -4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.836 2.185 -1.649 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.229 2.884 -1.641 1.00 0.00 H new ATOM 0 HG LEU A 21 0.339 0.644 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.780 -1.337 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.461 -0.299 -3.272 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.146 -0.258 -1.630 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.534 -0.371 -0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.887 0.728 0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.254 1.383 -0.038 1.00 0.00 H new ATOM 343 N LYS A 22 0.133 4.014 -4.050 1.00 0.00 N ATOM 344 CA LYS A 22 -1.100 4.572 -4.659 1.00 0.00 C ATOM 345 C LYS A 22 -1.069 4.451 -6.183 1.00 0.00 C ATOM 346 O LYS A 22 -2.057 4.068 -6.802 1.00 0.00 O ATOM 347 CB LYS A 22 -1.216 6.039 -4.190 1.00 0.00 C ATOM 348 CG LYS A 22 -2.194 6.967 -4.933 1.00 0.00 C ATOM 349 CD LYS A 22 -3.674 6.696 -4.653 1.00 0.00 C ATOM 350 CE LYS A 22 -4.521 7.720 -5.420 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.942 7.696 -4.991 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.594 4.681 -3.431 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.979 4.012 -4.339 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.500 6.030 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.224 6.486 -4.248 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.970 7.999 -4.662 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.018 6.874 -6.005 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.937 5.684 -4.961 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.874 6.766 -3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.112 8.718 -5.265 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.461 7.513 -6.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.516 8.246 -5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.282 6.713 -4.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.025 8.112 -4.041 1.00 0.00 H new ATOM 365 N LEU A 23 0.100 4.712 -6.752 1.00 0.00 N ATOM 366 CA LEU A 23 0.403 4.633 -8.187 1.00 0.00 C ATOM 367 C LEU A 23 0.619 3.197 -8.727 1.00 0.00 C ATOM 368 O LEU A 23 0.648 3.007 -9.944 1.00 0.00 O ATOM 369 CB LEU A 23 1.621 5.552 -8.427 1.00 0.00 C ATOM 370 CG LEU A 23 2.031 5.814 -9.890 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.902 6.440 -10.713 1.00 0.00 C ATOM 372 CD2 LEU A 23 3.224 6.770 -9.918 1.00 0.00 C ATOM 0 H LEU A 23 0.909 5.000 -6.202 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.465 4.967 -8.756 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.416 6.514 -7.957 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.477 5.120 -7.909 1.00 0.00 H new ATOM 0 HG LEU A 23 2.280 4.848 -10.329 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.244 6.603 -11.735 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.043 5.770 -10.721 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.614 7.393 -10.270 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.516 6.957 -10.951 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.947 7.711 -9.443 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.060 6.324 -9.380 1.00 0.00 H new ATOM 384 N VAL A 24 0.755 2.181 -7.863 1.00 0.00 N ATOM 385 CA VAL A 24 1.120 0.798 -8.252 1.00 0.00 C ATOM 386 C VAL A 24 -0.044 -0.173 -8.056 1.00 0.00 C ATOM 387 O VAL A 24 -0.215 -1.108 -8.838 1.00 0.00 O ATOM 388 CB VAL A 24 2.365 0.337 -7.463 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.757 -1.126 -7.719 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.571 1.205 -7.836 1.00 0.00 C ATOM 0 H VAL A 24 0.614 2.291 -6.859 1.00 0.00 H new ATOM 0 HA VAL A 24 1.358 0.799 -9.316 1.00 0.00 H new ATOM 0 HB VAL A 24 2.095 0.437 -6.412 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.640 -1.375 -7.130 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.933 -1.779 -7.432 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.977 -1.264 -8.778 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.445 0.874 -7.275 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.769 1.113 -8.904 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.358 2.246 -7.594 1.00 0.00 H new ATOM 400 N CYS A 25 -0.865 0.063 -7.032 1.00 0.00 N ATOM 401 CA CYS A 25 -1.902 -0.852 -6.568 1.00 0.00 C ATOM 402 C CYS A 25 -3.328 -0.310 -6.756 1.00 0.00 C ATOM 403 O CYS A 25 -4.299 -1.009 -6.456 1.00 0.00 O ATOM 404 CB CYS A 25 -1.587 -1.089 -5.093 1.00 0.00 C ATOM 405 SG CYS A 25 -0.505 -2.509 -4.804 1.00 0.00 S ATOM 0 H CYS A 25 -0.823 0.924 -6.487 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.890 -1.771 -7.154 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.117 -0.195 -4.682 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.520 -1.237 -4.550 1.00 0.00 H new ATOM 410 N LYS A 26 -3.419 0.949 -7.199 1.00 0.00 N ATOM 411 CA LYS A 26 -4.552 1.875 -7.147 1.00 0.00 C ATOM 412 C LYS A 26 -5.340 1.868 -5.834 1.00 0.00 C ATOM 413 O LYS A 26 -6.111 0.951 -5.538 1.00 0.00 O ATOM 414 CB LYS A 26 -5.434 1.798 -8.396 1.00 0.00 C ATOM 415 CG LYS A 26 -6.245 3.103 -8.413 1.00 0.00 C ATOM 416 CD LYS A 26 -6.974 3.379 -9.722 1.00 0.00 C ATOM 417 CE LYS A 26 -8.017 2.303 -10.053 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.749 2.622 -11.307 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.616 1.388 -7.649 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.096 2.865 -7.156 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.829 1.701 -9.297 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.091 0.929 -8.358 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.976 3.072 -7.605 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.573 3.936 -8.204 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.465 4.350 -9.663 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.248 3.438 -10.533 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.524 1.336 -10.154 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.725 2.216 -9.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.446 1.875 -11.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.239 3.533 -11.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.075 2.681 -12.097 1.00 0.00 H new ATOM 432 N CYS A 27 -5.150 2.945 -5.081 1.00 0.00 N ATOM 433 CA CYS A 27 -5.712 3.155 -3.740 1.00 0.00 C ATOM 434 C CYS A 27 -6.793 4.257 -3.702 1.00 0.00 C ATOM 435 O CYS A 27 -7.622 4.250 -2.765 1.00 0.00 O ATOM 436 CB CYS A 27 -4.559 3.398 -2.757 1.00 0.00 C ATOM 437 SG CYS A 27 -3.335 2.062 -2.694 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.801 5.125 -4.605 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.579 3.730 -5.394 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.247 2.256 -3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.054 4.325 -3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.973 3.543 -1.759 1.00 0.00 H new