USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0794 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.16) USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= 0.446 (180deg=0.25) 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+ -133:sc= 0.944 (180deg=-0.0959) USER MOD Single : A 22 LYS NZ :NH3+ 178:sc= 1.27 (180deg=1.2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.950 -8.574 3.520 1.00 0.00 N ATOM 2 CA GLY A 1 9.633 -7.899 3.567 1.00 0.00 C ATOM 3 C GLY A 1 8.630 -8.534 2.610 1.00 0.00 C ATOM 4 O GLY A 1 8.995 -9.354 1.764 1.00 0.00 O ATOM 0 H1 GLY A 1 11.127 -9.053 4.426 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.954 -9.274 2.751 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.696 -7.869 3.350 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.241 -7.941 4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.757 -6.846 3.316 1.00 0.00 H new ATOM 10 N LEU A 2 7.353 -8.158 2.733 1.00 0.00 N ATOM 11 CA LEU A 2 6.264 -8.638 1.866 1.00 0.00 C ATOM 12 C LEU A 2 6.313 -8.002 0.456 1.00 0.00 C ATOM 13 O LEU A 2 6.752 -6.855 0.318 1.00 0.00 O ATOM 14 CB LEU A 2 4.904 -8.359 2.541 1.00 0.00 C ATOM 15 CG LEU A 2 4.624 -9.176 3.816 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.334 -8.674 4.468 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.462 -10.670 3.523 1.00 0.00 C ATOM 0 H LEU A 2 7.039 -7.502 3.448 1.00 0.00 H new ATOM 0 HA LEU A 2 6.392 -9.712 1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.850 -7.299 2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.111 -8.558 1.820 1.00 0.00 H new ATOM 0 HG LEU A 2 5.480 -9.045 4.478 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.134 -9.251 5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.443 -7.621 4.727 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.504 -8.792 3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.266 -11.204 4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.628 -10.818 2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.376 -11.053 3.070 1.00 0.00 H new ATOM 29 N PRO A 3 5.844 -8.706 -0.594 1.00 0.00 N ATOM 30 CA PRO A 3 5.745 -8.173 -1.952 1.00 0.00 C ATOM 31 C PRO A 3 4.548 -7.223 -2.115 1.00 0.00 C ATOM 32 O PRO A 3 3.555 -7.303 -1.384 1.00 0.00 O ATOM 33 CB PRO A 3 5.619 -9.411 -2.847 1.00 0.00 C ATOM 34 CG PRO A 3 4.837 -10.383 -1.966 1.00 0.00 C ATOM 35 CD PRO A 3 5.382 -10.087 -0.568 1.00 0.00 C ATOM 0 HA PRO A 3 6.613 -7.567 -2.213 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.090 -9.189 -3.774 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.594 -9.811 -3.125 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.763 -10.209 -2.026 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.009 -11.420 -2.256 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.609 -10.224 0.188 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.197 -10.765 -0.317 1.00 0.00 H new ATOM 43 N ARG A 4 4.598 -6.364 -3.143 1.00 0.00 N ATOM 44 CA ARG A 4 3.551 -5.368 -3.467 1.00 0.00 C ATOM 45 C ARG A 4 2.154 -5.976 -3.641 1.00 0.00 C ATOM 46 O ARG A 4 1.172 -5.365 -3.224 1.00 0.00 O ATOM 47 CB ARG A 4 3.953 -4.584 -4.729 1.00 0.00 C ATOM 48 CG ARG A 4 5.045 -3.543 -4.439 1.00 0.00 C ATOM 49 CD ARG A 4 5.473 -2.819 -5.722 1.00 0.00 C ATOM 50 NE ARG A 4 6.437 -1.738 -5.436 1.00 0.00 N ATOM 51 CZ ARG A 4 6.939 -0.879 -6.305 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.631 -0.911 -7.571 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.774 0.042 -5.914 1.00 0.00 N ATOM 0 H ARG A 4 5.385 -6.337 -3.792 1.00 0.00 H new ATOM 0 HA ARG A 4 3.482 -4.697 -2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.308 -5.279 -5.489 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.076 -4.084 -5.139 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.677 -2.817 -3.714 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.908 -4.033 -3.989 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.920 -3.534 -6.413 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.595 -2.404 -6.217 1.00 0.00 H new ATOM 0 HE ARG A 4 6.747 -1.645 -4.469 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.982 -1.616 -7.920 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.039 -0.231 -8.212 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.043 0.103 -4.932 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.158 0.702 -6.590 1.00 0.00 H new ATOM 67 N LYS A 5 2.058 -7.201 -4.176 1.00 0.00 N ATOM 68 CA LYS A 5 0.785 -7.925 -4.374 1.00 0.00 C ATOM 69 C LYS A 5 0.082 -8.326 -3.066 1.00 0.00 C ATOM 70 O LYS A 5 -1.134 -8.510 -3.066 1.00 0.00 O ATOM 71 CB LYS A 5 1.000 -9.122 -5.323 1.00 0.00 C ATOM 72 CG LYS A 5 1.854 -10.252 -4.720 1.00 0.00 C ATOM 73 CD LYS A 5 2.263 -11.348 -5.719 1.00 0.00 C ATOM 74 CE LYS A 5 1.100 -12.206 -6.248 1.00 0.00 C ATOM 75 NZ LYS A 5 0.466 -11.640 -7.470 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.873 -7.729 -4.490 1.00 0.00 H new ATOM 0 HA LYS A 5 0.092 -7.228 -4.845 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.029 -9.526 -5.607 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.477 -8.767 -6.237 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.756 -9.817 -4.288 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.299 -10.712 -3.903 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.765 -10.879 -6.566 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.991 -12.003 -5.240 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.467 -13.209 -6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.346 -12.306 -5.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.059 -12.410 -8.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.287 -10.977 -7.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.182 -11.137 -8.032 1.00 0.00 H new ATOM 89 N ILE A 6 0.825 -8.413 -1.957 1.00 0.00 N ATOM 90 CA ILE A 6 0.290 -8.636 -0.602 1.00 0.00 C ATOM 91 C ILE A 6 0.140 -7.302 0.140 1.00 0.00 C ATOM 92 O ILE A 6 -0.919 -7.040 0.711 1.00 0.00 O ATOM 93 CB ILE A 6 1.156 -9.663 0.168 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.112 -11.030 -0.560 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.657 -9.804 1.619 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.987 -12.126 0.057 1.00 0.00 C ATOM 0 H ILE A 6 1.841 -8.329 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.708 -9.069 -0.677 1.00 0.00 H new ATOM 0 HB ILE A 6 2.187 -9.312 0.197 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.080 -11.380 -0.580 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.419 -10.882 -1.595 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.276 -10.529 2.148 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.721 -8.839 2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.379 -10.144 1.616 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.886 -13.042 -0.525 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.029 -11.806 0.052 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.669 -12.311 1.083 1.00 0.00 H new ATOM 108 N LEU A 7 1.146 -6.418 0.077 1.00 0.00 N ATOM 109 CA LEU A 7 1.094 -5.087 0.703 1.00 0.00 C ATOM 110 C LEU A 7 -0.093 -4.244 0.214 1.00 0.00 C ATOM 111 O LEU A 7 -0.636 -3.464 0.991 1.00 0.00 O ATOM 112 CB LEU A 7 2.406 -4.328 0.436 1.00 0.00 C ATOM 113 CG LEU A 7 3.645 -4.861 1.177 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.873 -4.072 0.722 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.514 -4.710 2.695 1.00 0.00 C ATOM 0 H LEU A 7 2.022 -6.606 -0.411 1.00 0.00 H new ATOM 0 HA LEU A 7 0.960 -5.248 1.773 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.607 -4.352 -0.635 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.262 -3.283 0.710 1.00 0.00 H new ATOM 0 HG LEU A 7 3.741 -5.921 0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.757 -4.442 1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.006 -4.194 -0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.733 -3.016 0.952 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.410 -5.099 3.178 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.394 -3.656 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.644 -5.267 3.042 1.00 0.00 H new ATOM 127 N CYS A 8 -0.546 -4.437 -1.027 1.00 0.00 N ATOM 128 CA CYS A 8 -1.739 -3.794 -1.584 1.00 0.00 C ATOM 129 C CYS A 8 -3.006 -4.095 -0.762 1.00 0.00 C ATOM 130 O CYS A 8 -3.783 -3.183 -0.474 1.00 0.00 O ATOM 131 CB CYS A 8 -1.863 -4.241 -3.049 1.00 0.00 C ATOM 132 SG CYS A 8 -3.345 -3.709 -3.949 1.00 0.00 S ATOM 0 H CYS A 8 -0.082 -5.060 -1.689 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.634 -2.710 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.989 -3.877 -3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.823 -5.330 -3.076 1.00 0.00 H new ATOM 137 N ALA A 9 -3.188 -5.335 -0.294 1.00 0.00 N ATOM 138 CA ALA A 9 -4.349 -5.705 0.515 1.00 0.00 C ATOM 139 C ALA A 9 -4.308 -5.016 1.891 1.00 0.00 C ATOM 140 O ALA A 9 -5.301 -4.437 2.333 1.00 0.00 O ATOM 141 CB ALA A 9 -4.388 -7.235 0.630 1.00 0.00 C ATOM 0 H ALA A 9 -2.539 -6.103 -0.465 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.266 -5.363 0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.248 -7.533 1.230 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.471 -7.673 -0.365 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.473 -7.588 1.106 1.00 0.00 H new ATOM 147 N ILE A 10 -3.132 -5.001 2.526 1.00 0.00 N ATOM 148 CA ILE A 10 -2.891 -4.340 3.816 1.00 0.00 C ATOM 149 C ILE A 10 -3.120 -2.825 3.695 1.00 0.00 C ATOM 150 O ILE A 10 -3.872 -2.241 4.475 1.00 0.00 O ATOM 151 CB ILE A 10 -1.460 -4.655 4.319 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.106 -6.162 4.282 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.243 -4.087 5.734 1.00 0.00 C ATOM 154 CD1 ILE A 10 -1.995 -7.076 5.135 1.00 0.00 C ATOM 0 H ILE A 10 -2.301 -5.458 2.150 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.599 -4.726 4.549 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.782 -4.164 3.621 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.154 -6.502 3.248 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.073 -6.282 4.610 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.232 -4.319 6.068 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.380 -3.006 5.717 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.963 -4.533 6.420 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.658 -8.108 5.035 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.931 -6.773 6.180 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.028 -6.997 4.797 1.00 0.00 H new ATOM 166 N ALA A 11 -2.536 -2.196 2.673 1.00 0.00 N ATOM 167 CA ALA A 11 -2.622 -0.761 2.420 1.00 0.00 C ATOM 168 C ALA A 11 -4.069 -0.293 2.194 1.00 0.00 C ATOM 169 O ALA A 11 -4.469 0.743 2.734 1.00 0.00 O ATOM 170 CB ALA A 11 -1.732 -0.447 1.210 1.00 0.00 C ATOM 0 H ALA A 11 -1.974 -2.689 1.979 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.274 -0.215 3.297 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.774 0.621 0.994 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.703 -0.732 1.431 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.085 -1.006 0.344 1.00 0.00 H new ATOM 176 N LYS A 12 -4.864 -1.070 1.443 1.00 0.00 N ATOM 177 CA LYS A 12 -6.274 -0.772 1.145 1.00 0.00 C ATOM 178 C LYS A 12 -7.184 -0.931 2.371 1.00 0.00 C ATOM 179 O LYS A 12 -8.079 -0.110 2.574 1.00 0.00 O ATOM 180 CB LYS A 12 -6.744 -1.662 -0.027 1.00 0.00 C ATOM 181 CG LYS A 12 -7.899 -1.046 -0.838 1.00 0.00 C ATOM 182 CD LYS A 12 -7.424 0.062 -1.797 1.00 0.00 C ATOM 183 CE LYS A 12 -6.656 -0.483 -3.011 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.532 -0.898 -4.137 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.540 -1.939 1.018 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.347 0.277 0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.901 -1.848 -0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.060 -2.629 0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.394 -1.830 -1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.641 -0.635 -0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.288 0.629 -2.145 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.785 0.757 -1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.963 0.281 -3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.056 -1.337 -2.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.981 -0.913 -5.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.911 -1.848 -3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.318 -0.224 -4.232 1.00 0.00 H new ATOM 198 N LYS A 13 -6.940 -1.949 3.210 1.00 0.00 N ATOM 199 CA LYS A 13 -7.724 -2.214 4.436 1.00 0.00 C ATOM 200 C LYS A 13 -7.404 -1.245 5.582 1.00 0.00 C ATOM 201 O LYS A 13 -8.326 -0.813 6.277 1.00 0.00 O ATOM 202 CB LYS A 13 -7.556 -3.683 4.880 1.00 0.00 C ATOM 203 CG LYS A 13 -8.645 -4.625 4.333 1.00 0.00 C ATOM 204 CD LYS A 13 -8.668 -4.775 2.801 1.00 0.00 C ATOM 205 CE LYS A 13 -9.843 -5.636 2.313 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.715 -7.064 2.712 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.187 -2.620 3.059 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.770 -2.040 4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.580 -4.042 4.553 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.564 -3.727 5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.508 -5.611 4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.618 -4.260 4.662 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.730 -3.788 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.731 -5.222 2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.774 -5.233 2.713 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.909 -5.571 1.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.534 -7.598 2.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.842 -7.460 2.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.680 -7.133 3.749 1.00 0.00 H new ATOM 220 N LYS A 14 -6.130 -0.879 5.779 1.00 0.00 N ATOM 221 CA LYS A 14 -5.695 0.051 6.847 1.00 0.00 C ATOM 222 C LYS A 14 -5.858 1.533 6.472 1.00 0.00 C ATOM 223 O LYS A 14 -6.000 2.371 7.363 1.00 0.00 O ATOM 224 CB LYS A 14 -4.244 -0.261 7.273 1.00 0.00 C ATOM 225 CG LYS A 14 -4.102 -1.392 8.309 1.00 0.00 C ATOM 226 CD LYS A 14 -4.602 -2.774 7.850 1.00 0.00 C ATOM 227 CE LYS A 14 -4.249 -3.886 8.849 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.988 -3.759 10.135 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.361 -1.219 5.201 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.360 -0.114 7.695 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.669 -0.526 6.386 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.798 0.645 7.682 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.051 -1.478 8.586 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.647 -1.108 9.209 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.683 -2.740 7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.167 -3.010 6.879 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.471 -4.855 8.401 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.177 -3.864 9.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.712 -4.534 10.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.758 -2.847 10.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.011 -3.807 9.954 1.00 0.00 H new ATOM 242 N GLY A 15 -5.823 1.869 5.178 1.00 0.00 N ATOM 243 CA GLY A 15 -5.854 3.254 4.670 1.00 0.00 C ATOM 244 C GLY A 15 -4.460 3.890 4.556 1.00 0.00 C ATOM 245 O GLY A 15 -4.320 5.068 4.217 1.00 0.00 O ATOM 0 H GLY A 15 -5.771 1.173 4.434 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.332 3.264 3.690 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.471 3.863 5.331 1.00 0.00 H new ATOM 249 N LYS A 16 -3.416 3.087 4.801 1.00 0.00 N ATOM 250 CA LYS A 16 -1.987 3.435 4.745 1.00 0.00 C ATOM 251 C LYS A 16 -1.459 3.673 3.321 1.00 0.00 C ATOM 252 O LYS A 16 -0.317 4.099 3.153 1.00 0.00 O ATOM 253 CB LYS A 16 -1.215 2.289 5.432 1.00 0.00 C ATOM 254 CG LYS A 16 -1.365 2.244 6.966 1.00 0.00 C ATOM 255 CD LYS A 16 -0.274 3.003 7.741 1.00 0.00 C ATOM 256 CE LYS A 16 -0.259 4.513 7.465 1.00 0.00 C ATOM 257 NZ LYS A 16 0.748 5.210 8.307 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.555 2.111 5.061 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.840 4.386 5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.556 1.340 5.019 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.157 2.382 5.186 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.337 2.658 7.235 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.362 1.202 7.287 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.419 2.839 8.809 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.699 2.586 7.483 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.039 4.689 6.412 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.248 4.929 7.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.732 6.228 8.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.523 5.061 9.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.694 4.829 8.104 1.00 0.00 H new ATOM 271 N CYS A 17 -2.269 3.404 2.297 1.00 0.00 N ATOM 272 CA CYS A 17 -1.889 3.473 0.893 1.00 0.00 C ATOM 273 C CYS A 17 -1.674 4.915 0.409 1.00 0.00 C ATOM 274 O CYS A 17 -2.618 5.710 0.372 1.00 0.00 O ATOM 275 CB CYS A 17 -2.989 2.796 0.085 1.00 0.00 C ATOM 276 SG CYS A 17 -2.450 2.305 -1.555 1.00 0.00 S ATOM 0 H CYS A 17 -3.240 3.123 2.431 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.933 2.966 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.340 1.917 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.837 3.475 -0.005 1.00 0.00 H new ATOM 281 N LYS A 18 -0.434 5.235 0.032 1.00 0.00 N ATOM 282 CA LYS A 18 0.026 6.539 -0.493 1.00 0.00 C ATOM 283 C LYS A 18 1.170 6.353 -1.497 1.00 0.00 C ATOM 284 O LYS A 18 1.752 5.269 -1.585 1.00 0.00 O ATOM 285 CB LYS A 18 0.493 7.449 0.674 1.00 0.00 C ATOM 286 CG LYS A 18 -0.566 7.803 1.737 1.00 0.00 C ATOM 287 CD LYS A 18 -1.716 8.666 1.187 1.00 0.00 C ATOM 288 CE LYS A 18 -2.888 8.814 2.170 1.00 0.00 C ATOM 289 NZ LYS A 18 -3.586 7.521 2.413 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.326 4.557 0.085 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.811 7.012 -1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.329 6.960 1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.875 8.378 0.250 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.978 6.882 2.150 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.084 8.333 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.332 9.655 0.939 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.082 8.224 0.260 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.518 9.209 3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.599 9.541 1.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.614 7.662 2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.281 6.823 1.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.352 7.174 3.365 1.00 0.00 H new ATOM 303 N GLY A 19 1.494 7.408 -2.249 1.00 0.00 N ATOM 304 CA GLY A 19 2.668 7.461 -3.132 1.00 0.00 C ATOM 305 C GLY A 19 2.721 6.309 -4.152 1.00 0.00 C ATOM 306 O GLY A 19 1.702 6.021 -4.790 1.00 0.00 O ATOM 0 H GLY A 19 0.941 8.265 -2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.667 8.410 -3.668 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.572 7.439 -2.523 1.00 0.00 H new ATOM 310 N PRO A 20 3.866 5.611 -4.299 1.00 0.00 N ATOM 311 CA PRO A 20 3.987 4.459 -5.193 1.00 0.00 C ATOM 312 C PRO A 20 2.965 3.351 -4.907 1.00 0.00 C ATOM 313 O PRO A 20 2.405 2.792 -5.844 1.00 0.00 O ATOM 314 CB PRO A 20 5.425 3.952 -5.024 1.00 0.00 C ATOM 315 CG PRO A 20 6.186 5.201 -4.589 1.00 0.00 C ATOM 316 CD PRO A 20 5.163 5.921 -3.715 1.00 0.00 C ATOM 0 HA PRO A 20 3.774 4.759 -6.219 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.488 3.161 -4.276 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.820 3.543 -5.954 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.091 4.953 -4.034 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.491 5.808 -5.441 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.220 5.579 -2.682 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.342 6.996 -3.705 1.00 0.00 H new ATOM 324 N LEU A 21 2.646 3.066 -3.638 1.00 0.00 N ATOM 325 CA LEU A 21 1.684 2.011 -3.279 1.00 0.00 C ATOM 326 C LEU A 21 0.276 2.336 -3.813 1.00 0.00 C ATOM 327 O LEU A 21 -0.400 1.464 -4.353 1.00 0.00 O ATOM 328 CB LEU A 21 1.692 1.804 -1.745 1.00 0.00 C ATOM 329 CG LEU A 21 1.559 0.349 -1.243 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.368 -0.414 -1.820 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.820 -0.467 -1.529 1.00 0.00 C ATOM 0 H LEU A 21 3.043 3.555 -2.835 1.00 0.00 H new ATOM 0 HA LEU A 21 1.985 1.076 -3.751 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.620 2.217 -1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.876 2.388 -1.318 1.00 0.00 H new ATOM 0 HG LEU A 21 1.401 0.459 -0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.352 -1.425 -1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.556 0.099 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.457 -0.461 -2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.686 -1.484 -1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.002 -0.491 -2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.672 -0.008 -1.027 1.00 0.00 H new ATOM 343 N LYS A 22 -0.133 3.609 -3.754 1.00 0.00 N ATOM 344 CA LYS A 22 -1.410 4.117 -4.301 1.00 0.00 C ATOM 345 C LYS A 22 -1.462 4.002 -5.822 1.00 0.00 C ATOM 346 O LYS A 22 -2.481 3.569 -6.359 1.00 0.00 O ATOM 347 CB LYS A 22 -1.635 5.554 -3.796 1.00 0.00 C ATOM 348 CG LYS A 22 -2.852 6.261 -4.416 1.00 0.00 C ATOM 349 CD LYS A 22 -3.053 7.635 -3.761 1.00 0.00 C ATOM 350 CE LYS A 22 -4.129 8.477 -4.461 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.507 8.071 -4.088 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.426 4.339 -3.313 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.232 3.498 -3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.756 5.531 -2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.742 6.144 -4.004 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.706 6.379 -5.490 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.745 5.651 -4.281 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.329 7.497 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.109 8.179 -3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.983 9.527 -4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.008 8.389 -5.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.193 8.693 -4.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.671 7.087 -4.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.625 8.148 -3.058 1.00 0.00 H new ATOM 365 N LEU A 23 -0.359 4.310 -6.503 1.00 0.00 N ATOM 366 CA LEU A 23 -0.225 4.138 -7.956 1.00 0.00 C ATOM 367 C LEU A 23 -0.279 2.656 -8.387 1.00 0.00 C ATOM 368 O LEU A 23 -0.911 2.327 -9.392 1.00 0.00 O ATOM 369 CB LEU A 23 1.077 4.834 -8.402 1.00 0.00 C ATOM 370 CG LEU A 23 1.352 4.802 -9.917 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.268 5.520 -10.727 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.690 5.483 -10.206 1.00 0.00 C ATOM 0 H LEU A 23 0.478 4.690 -6.060 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.076 4.602 -8.455 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.044 5.874 -8.077 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.915 4.365 -7.887 1.00 0.00 H new ATOM 0 HG LEU A 23 1.364 3.754 -10.215 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.512 5.467 -11.788 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.695 5.040 -10.551 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.215 6.564 -10.419 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.885 5.461 -11.278 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.653 6.518 -9.865 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.487 4.957 -9.681 1.00 0.00 H new ATOM 384 N VAL A 24 0.338 1.757 -7.613 1.00 0.00 N ATOM 385 CA VAL A 24 0.378 0.299 -7.858 1.00 0.00 C ATOM 386 C VAL A 24 -0.976 -0.371 -7.587 1.00 0.00 C ATOM 387 O VAL A 24 -1.436 -1.199 -8.376 1.00 0.00 O ATOM 388 CB VAL A 24 1.479 -0.334 -6.976 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.472 -1.869 -6.969 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.875 0.107 -7.433 1.00 0.00 C ATOM 0 H VAL A 24 0.842 2.027 -6.768 1.00 0.00 H new ATOM 0 HA VAL A 24 0.606 0.137 -8.912 1.00 0.00 H new ATOM 0 HB VAL A 24 1.253 0.019 -5.970 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.274 -2.234 -6.327 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.514 -2.227 -6.591 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.623 -2.238 -7.983 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.629 -0.353 -6.795 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.035 -0.203 -8.466 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.955 1.192 -7.364 1.00 0.00 H new ATOM 400 N CYS A 25 -1.612 -0.020 -6.468 1.00 0.00 N ATOM 401 CA CYS A 25 -2.764 -0.722 -5.889 1.00 0.00 C ATOM 402 C CYS A 25 -4.122 -0.059 -6.200 1.00 0.00 C ATOM 403 O CYS A 25 -5.181 -0.635 -5.925 1.00 0.00 O ATOM 404 CB CYS A 25 -2.482 -0.805 -4.386 1.00 0.00 C ATOM 405 SG CYS A 25 -3.617 -1.779 -3.376 1.00 0.00 S ATOM 0 H CYS A 25 -1.330 0.791 -5.918 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.867 -1.711 -6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.480 -1.213 -4.254 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.467 0.211 -3.990 1.00 0.00 H new ATOM 410 N LYS A 26 -4.096 1.150 -6.779 1.00 0.00 N ATOM 411 CA LYS A 26 -5.260 1.986 -7.144 1.00 0.00 C ATOM 412 C LYS A 26 -6.177 2.224 -5.946 1.00 0.00 C ATOM 413 O LYS A 26 -7.330 1.787 -5.885 1.00 0.00 O ATOM 414 CB LYS A 26 -5.948 1.449 -8.411 1.00 0.00 C ATOM 415 CG LYS A 26 -5.008 1.535 -9.627 1.00 0.00 C ATOM 416 CD LYS A 26 -4.808 2.941 -10.222 1.00 0.00 C ATOM 417 CE LYS A 26 -6.108 3.518 -10.801 1.00 0.00 C ATOM 418 NZ LYS A 26 -5.879 4.830 -11.460 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.214 1.601 -7.021 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.917 2.984 -7.417 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.251 0.414 -8.254 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.855 2.021 -8.607 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.034 1.142 -9.337 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.396 0.882 -10.409 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.429 3.610 -9.449 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.052 2.898 -11.006 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.529 2.817 -11.522 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.842 3.634 -10.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.778 5.190 -11.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.501 5.506 -10.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.197 4.714 -12.237 1.00 0.00 H new ATOM 432 N CYS A 27 -5.577 2.887 -4.962 1.00 0.00 N ATOM 433 CA CYS A 27 -6.178 3.262 -3.679 1.00 0.00 C ATOM 434 C CYS A 27 -6.962 4.589 -3.764 1.00 0.00 C ATOM 435 O CYS A 27 -8.047 4.686 -3.148 1.00 0.00 O ATOM 436 CB CYS A 27 -5.078 3.292 -2.612 1.00 0.00 C ATOM 437 SG CYS A 27 -4.182 1.733 -2.417 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.479 5.531 -4.433 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.608 3.195 -5.039 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.921 2.515 -3.398 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.365 4.077 -2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.524 3.562 -1.655 1.00 0.00 H new TER 443 CYS A 27