USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 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+ -115:sc= 0.0689 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= 0.674 (180deg=0.638) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.601 -9.160 4.285 1.00 0.00 N ATOM 2 CA GLY A 1 9.358 -8.357 4.313 1.00 0.00 C ATOM 3 C GLY A 1 8.380 -8.773 3.221 1.00 0.00 C ATOM 4 O GLY A 1 8.716 -9.568 2.341 1.00 0.00 O ATOM 0 H1 GLY A 1 10.670 -9.724 5.156 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.585 -9.795 3.462 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.423 -8.526 4.217 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.880 -8.464 5.287 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.606 -7.302 4.194 1.00 0.00 H new ATOM 10 N LEU A 2 7.156 -8.236 3.266 1.00 0.00 N ATOM 11 CA LEU A 2 6.104 -8.496 2.269 1.00 0.00 C ATOM 12 C LEU A 2 6.372 -7.761 0.935 1.00 0.00 C ATOM 13 O LEU A 2 6.906 -6.646 0.957 1.00 0.00 O ATOM 14 CB LEU A 2 4.733 -8.077 2.838 1.00 0.00 C ATOM 15 CG LEU A 2 4.253 -8.868 4.069 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.900 -8.321 4.524 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.093 -10.363 3.781 1.00 0.00 C ATOM 0 H LEU A 2 6.861 -7.599 4.006 1.00 0.00 H new ATOM 0 HA LEU A 2 6.105 -9.565 2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.777 -7.020 3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.987 -8.178 2.050 1.00 0.00 H new ATOM 0 HG LEU A 2 5.013 -8.750 4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.557 -8.878 5.395 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.002 -7.268 4.784 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.175 -8.426 3.717 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.753 -10.873 4.682 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.361 -10.504 2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.051 -10.778 3.469 1.00 0.00 H new ATOM 29 N PRO A 3 5.972 -8.328 -0.221 1.00 0.00 N ATOM 30 CA PRO A 3 6.030 -7.649 -1.513 1.00 0.00 C ATOM 31 C PRO A 3 4.774 -6.788 -1.750 1.00 0.00 C ATOM 32 O PRO A 3 3.753 -6.944 -1.070 1.00 0.00 O ATOM 33 CB PRO A 3 6.146 -8.792 -2.522 1.00 0.00 C ATOM 34 CG PRO A 3 5.228 -9.854 -1.918 1.00 0.00 C ATOM 35 CD PRO A 3 5.347 -9.637 -0.404 1.00 0.00 C ATOM 0 HA PRO A 3 6.863 -6.950 -1.589 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.819 -8.491 -3.517 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.172 -9.148 -2.617 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.200 -9.732 -2.258 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.540 -10.859 -2.202 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.366 -9.669 0.071 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.949 -10.422 0.054 1.00 0.00 H new ATOM 43 N ARG A 4 4.805 -5.932 -2.782 1.00 0.00 N ATOM 44 CA ARG A 4 3.671 -5.075 -3.200 1.00 0.00 C ATOM 45 C ARG A 4 2.377 -5.868 -3.438 1.00 0.00 C ATOM 46 O ARG A 4 1.300 -5.398 -3.072 1.00 0.00 O ATOM 47 CB ARG A 4 4.058 -4.279 -4.461 1.00 0.00 C ATOM 48 CG ARG A 4 5.100 -3.187 -4.159 1.00 0.00 C ATOM 49 CD ARG A 4 5.543 -2.412 -5.409 1.00 0.00 C ATOM 50 NE ARG A 4 6.285 -3.258 -6.367 1.00 0.00 N ATOM 51 CZ ARG A 4 6.698 -2.906 -7.573 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.491 -1.714 -8.058 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.335 -3.757 -8.325 1.00 0.00 N ATOM 0 H ARG A 4 5.633 -5.809 -3.365 1.00 0.00 H new ATOM 0 HA ARG A 4 3.464 -4.389 -2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.456 -4.961 -5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.166 -3.820 -4.888 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.684 -2.487 -3.434 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.973 -3.645 -3.695 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.666 -1.993 -5.903 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.171 -1.573 -5.109 1.00 0.00 H new ATOM 0 HE ARG A 4 6.500 -4.209 -6.068 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.996 -1.016 -7.503 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.825 -1.479 -8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.518 -4.701 -7.985 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.651 -3.480 -9.254 1.00 0.00 H new ATOM 67 N LYS A 5 2.483 -7.095 -3.963 1.00 0.00 N ATOM 68 CA LYS A 5 1.379 -8.033 -4.209 1.00 0.00 C ATOM 69 C LYS A 5 0.550 -8.364 -2.957 1.00 0.00 C ATOM 70 O LYS A 5 -0.669 -8.501 -3.061 1.00 0.00 O ATOM 71 CB LYS A 5 2.009 -9.299 -4.819 1.00 0.00 C ATOM 72 CG LYS A 5 1.007 -10.317 -5.370 1.00 0.00 C ATOM 73 CD LYS A 5 0.148 -9.736 -6.503 1.00 0.00 C ATOM 74 CE LYS A 5 -0.590 -10.895 -7.165 1.00 0.00 C ATOM 75 NZ LYS A 5 -1.475 -10.436 -8.268 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.385 -7.480 -4.242 1.00 0.00 H new ATOM 0 HA LYS A 5 0.660 -7.572 -4.886 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.681 -9.001 -5.623 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.619 -9.786 -4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.545 -11.191 -5.737 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.358 -10.658 -4.563 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.560 -9.006 -6.111 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.773 -9.216 -7.229 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.134 -11.610 -7.555 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.185 -11.420 -6.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.957 -11.255 -8.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.183 -9.773 -7.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.905 -9.958 -8.994 1.00 0.00 H new ATOM 89 N ILE A 6 1.187 -8.450 -1.784 1.00 0.00 N ATOM 90 CA ILE A 6 0.506 -8.657 -0.492 1.00 0.00 C ATOM 91 C ILE A 6 0.173 -7.311 0.164 1.00 0.00 C ATOM 92 O ILE A 6 -0.950 -7.100 0.623 1.00 0.00 O ATOM 93 CB ILE A 6 1.352 -9.518 0.474 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.977 -10.787 -0.144 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.505 -9.881 1.706 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.025 -11.842 -0.699 1.00 0.00 C ATOM 0 H ILE A 6 2.201 -8.378 -1.699 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.419 -9.195 -0.698 1.00 0.00 H new ATOM 0 HB ILE A 6 2.206 -8.900 0.751 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.642 -10.476 -0.950 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.598 -11.261 0.616 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.098 -10.488 2.389 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.189 -8.969 2.212 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.374 -10.444 1.391 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.600 -12.676 -1.101 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.374 -12.201 0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.419 -11.404 -1.492 1.00 0.00 H new ATOM 108 N LEU A 7 1.133 -6.377 0.178 1.00 0.00 N ATOM 109 CA LEU A 7 1.004 -5.078 0.845 1.00 0.00 C ATOM 110 C LEU A 7 -0.152 -4.232 0.281 1.00 0.00 C ATOM 111 O LEU A 7 -0.745 -3.447 1.016 1.00 0.00 O ATOM 112 CB LEU A 7 2.368 -4.366 0.753 1.00 0.00 C ATOM 113 CG LEU A 7 2.469 -3.011 1.483 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.149 -3.113 2.976 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.893 -2.473 1.345 1.00 0.00 C ATOM 0 H LEU A 7 2.034 -6.506 -0.281 1.00 0.00 H new ATOM 0 HA LEU A 7 0.740 -5.227 1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.132 -5.032 1.155 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.604 -4.209 -0.299 1.00 0.00 H new ATOM 0 HG LEU A 7 1.735 -2.349 1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.237 -2.128 3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.132 -3.484 3.106 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.849 -3.799 3.452 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.971 -1.515 1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.594 -3.181 1.788 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.131 -2.339 0.290 1.00 0.00 H new ATOM 127 N CYS A 8 -0.541 -4.446 -0.978 1.00 0.00 N ATOM 128 CA CYS A 8 -1.700 -3.805 -1.609 1.00 0.00 C ATOM 129 C CYS A 8 -3.035 -4.134 -0.905 1.00 0.00 C ATOM 130 O CYS A 8 -3.890 -3.257 -0.756 1.00 0.00 O ATOM 131 CB CYS A 8 -1.707 -4.215 -3.089 1.00 0.00 C ATOM 132 SG CYS A 8 -3.124 -3.669 -4.084 1.00 0.00 S ATOM 0 H CYS A 8 -0.048 -5.084 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.607 -2.723 -1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.798 -3.830 -3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.655 -5.303 -3.140 1.00 0.00 H new ATOM 137 N ALA A 9 -3.206 -5.360 -0.394 1.00 0.00 N ATOM 138 CA ALA A 9 -4.381 -5.727 0.401 1.00 0.00 C ATOM 139 C ALA A 9 -4.442 -4.903 1.698 1.00 0.00 C ATOM 140 O ALA A 9 -5.472 -4.336 2.065 1.00 0.00 O ATOM 141 CB ALA A 9 -4.302 -7.230 0.718 1.00 0.00 C ATOM 0 H ALA A 9 -2.537 -6.120 -0.520 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.288 -5.514 -0.164 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.169 -7.523 1.310 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.289 -7.798 -0.212 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.392 -7.436 1.281 1.00 0.00 H new ATOM 147 N ILE A 10 -3.296 -4.807 2.368 1.00 0.00 N ATOM 148 CA ILE A 10 -3.133 -4.233 3.705 1.00 0.00 C ATOM 149 C ILE A 10 -3.239 -2.704 3.645 1.00 0.00 C ATOM 150 O ILE A 10 -3.929 -2.100 4.466 1.00 0.00 O ATOM 151 CB ILE A 10 -1.793 -4.739 4.291 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.777 -6.291 4.317 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.555 -4.169 5.701 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.411 -6.912 4.599 1.00 0.00 C ATOM 0 H ILE A 10 -2.415 -5.142 1.978 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.931 -4.557 4.373 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.983 -4.389 3.651 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.480 -6.635 5.075 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.137 -6.660 3.357 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.607 -4.541 6.089 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.526 -3.080 5.653 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.364 -4.481 6.361 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.498 -7.999 4.598 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.295 -6.604 3.828 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.054 -6.578 5.573 1.00 0.00 H new ATOM 166 N ALA A 11 -2.649 -2.082 2.620 1.00 0.00 N ATOM 167 CA ALA A 11 -2.698 -0.642 2.371 1.00 0.00 C ATOM 168 C ALA A 11 -4.138 -0.111 2.236 1.00 0.00 C ATOM 169 O ALA A 11 -4.434 0.986 2.714 1.00 0.00 O ATOM 170 CB ALA A 11 -1.881 -0.366 1.100 1.00 0.00 C ATOM 0 H ALA A 11 -2.106 -2.586 1.918 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.275 -0.114 3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.895 0.702 0.883 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.852 -0.692 1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.315 -0.912 0.263 1.00 0.00 H new ATOM 176 N LYS A 12 -5.039 -0.896 1.626 1.00 0.00 N ATOM 177 CA LYS A 12 -6.459 -0.551 1.435 1.00 0.00 C ATOM 178 C LYS A 12 -7.354 -0.967 2.609 1.00 0.00 C ATOM 179 O LYS A 12 -8.303 -0.248 2.922 1.00 0.00 O ATOM 180 CB LYS A 12 -6.947 -1.113 0.087 1.00 0.00 C ATOM 181 CG LYS A 12 -6.193 -0.431 -1.067 1.00 0.00 C ATOM 182 CD LYS A 12 -6.755 -0.699 -2.468 1.00 0.00 C ATOM 183 CE LYS A 12 -6.716 -2.173 -2.882 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.909 -2.313 -4.352 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.797 -1.810 1.242 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.538 0.536 1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.786 -2.190 0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.019 -0.948 -0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.194 0.645 -0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.153 -0.757 -1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.786 -0.348 -2.508 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.190 -0.113 -3.193 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.761 -2.612 -2.592 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.494 -2.725 -2.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.745 -3.301 -4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.881 -2.039 -4.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.236 -1.696 -4.851 1.00 0.00 H new ATOM 198 N LYS A 13 -7.020 -2.053 3.321 1.00 0.00 N ATOM 199 CA LYS A 13 -7.705 -2.472 4.566 1.00 0.00 C ATOM 200 C LYS A 13 -7.452 -1.515 5.740 1.00 0.00 C ATOM 201 O LYS A 13 -8.375 -1.241 6.509 1.00 0.00 O ATOM 202 CB LYS A 13 -7.292 -3.909 4.929 1.00 0.00 C ATOM 203 CG LYS A 13 -7.989 -4.945 4.031 1.00 0.00 C ATOM 204 CD LYS A 13 -7.420 -6.353 4.269 1.00 0.00 C ATOM 205 CE LYS A 13 -8.031 -7.401 3.326 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.464 -7.672 3.625 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.259 -2.676 3.051 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.777 -2.439 4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.211 -4.012 4.833 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.539 -4.106 5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.060 -4.943 4.232 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.860 -4.669 2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.339 -6.332 4.132 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.605 -6.647 5.302 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.937 -7.057 2.296 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.465 -8.329 3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.828 -8.385 2.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.554 -8.027 4.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.012 -6.794 3.524 1.00 0.00 H new ATOM 220 N LYS A 14 -6.230 -0.978 5.864 1.00 0.00 N ATOM 221 CA LYS A 14 -5.836 0.010 6.895 1.00 0.00 C ATOM 222 C LYS A 14 -6.057 1.471 6.463 1.00 0.00 C ATOM 223 O LYS A 14 -6.016 2.366 7.308 1.00 0.00 O ATOM 224 CB LYS A 14 -4.370 -0.228 7.323 1.00 0.00 C ATOM 225 CG LYS A 14 -4.169 -1.343 8.366 1.00 0.00 C ATOM 226 CD LYS A 14 -4.621 -2.746 7.924 1.00 0.00 C ATOM 227 CE LYS A 14 -4.167 -3.843 8.900 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.842 -3.748 10.223 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.463 -1.221 5.236 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.494 -0.146 7.750 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.783 -0.470 6.437 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.969 0.702 7.726 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.112 -1.386 8.629 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.712 -1.073 9.272 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.708 -2.765 7.840 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.221 -2.958 6.932 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.370 -4.820 8.462 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.088 -3.775 9.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.500 -4.510 10.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.628 -2.827 10.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.870 -3.840 10.096 1.00 0.00 H new ATOM 242 N GLY A 15 -6.278 1.728 5.170 1.00 0.00 N ATOM 243 CA GLY A 15 -6.425 3.081 4.606 1.00 0.00 C ATOM 244 C GLY A 15 -5.117 3.887 4.556 1.00 0.00 C ATOM 245 O GLY A 15 -5.150 5.120 4.518 1.00 0.00 O ATOM 0 H GLY A 15 -6.362 0.991 4.470 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.828 3.000 3.596 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.156 3.632 5.198 1.00 0.00 H new ATOM 249 N LYS A 16 -3.963 3.203 4.583 1.00 0.00 N ATOM 250 CA LYS A 16 -2.607 3.786 4.641 1.00 0.00 C ATOM 251 C LYS A 16 -2.003 4.076 3.252 1.00 0.00 C ATOM 252 O LYS A 16 -0.936 4.682 3.150 1.00 0.00 O ATOM 253 CB LYS A 16 -1.740 2.843 5.504 1.00 0.00 C ATOM 254 CG LYS A 16 -0.416 3.472 5.977 1.00 0.00 C ATOM 255 CD LYS A 16 0.298 2.638 7.053 1.00 0.00 C ATOM 256 CE LYS A 16 0.746 1.265 6.530 1.00 0.00 C ATOM 257 NZ LYS A 16 1.511 0.515 7.562 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.945 2.183 4.564 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.649 4.773 5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.316 2.533 6.376 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.519 1.942 4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.248 3.594 5.121 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.615 4.469 6.371 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.167 3.186 7.416 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.370 2.499 7.903 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.127 0.686 6.229 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.363 1.396 5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.799 -0.408 7.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.357 1.058 7.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.913 0.370 8.400 1.00 0.00 H new ATOM 271 N CYS A 17 -2.668 3.648 2.177 1.00 0.00 N ATOM 272 CA CYS A 17 -2.166 3.691 0.810 1.00 0.00 C ATOM 273 C CYS A 17 -1.986 5.123 0.270 1.00 0.00 C ATOM 274 O CYS A 17 -2.950 5.886 0.164 1.00 0.00 O ATOM 275 CB CYS A 17 -3.149 2.917 -0.064 1.00 0.00 C ATOM 276 SG CYS A 17 -2.484 2.525 -1.684 1.00 0.00 S ATOM 0 H CYS A 17 -3.604 3.248 2.241 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.172 3.243 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.428 1.993 0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.061 3.503 -0.183 1.00 0.00 H new ATOM 281 N LYS A 18 -0.747 5.461 -0.109 1.00 0.00 N ATOM 282 CA LYS A 18 -0.337 6.762 -0.683 1.00 0.00 C ATOM 283 C LYS A 18 0.785 6.610 -1.716 1.00 0.00 C ATOM 284 O LYS A 18 1.425 5.560 -1.798 1.00 0.00 O ATOM 285 CB LYS A 18 0.115 7.718 0.445 1.00 0.00 C ATOM 286 CG LYS A 18 -1.005 8.123 1.418 1.00 0.00 C ATOM 287 CD LYS A 18 -0.507 9.157 2.436 1.00 0.00 C ATOM 288 CE LYS A 18 -1.638 9.529 3.403 1.00 0.00 C ATOM 289 NZ LYS A 18 -1.194 10.536 4.403 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.035 4.812 -0.023 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.203 7.179 -1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.916 7.241 1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.534 8.619 -0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.845 8.535 0.859 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.372 7.240 1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.340 8.754 2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.153 10.048 1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.484 9.923 2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.987 8.634 3.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.984 10.764 5.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.403 10.150 4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.885 11.399 3.913 1.00 0.00 H new ATOM 303 N GLY A 19 1.019 7.669 -2.497 1.00 0.00 N ATOM 304 CA GLY A 19 2.171 7.824 -3.396 1.00 0.00 C ATOM 305 C GLY A 19 2.393 6.624 -4.330 1.00 0.00 C ATOM 306 O GLY A 19 1.479 6.278 -5.088 1.00 0.00 O ATOM 0 H GLY A 19 0.390 8.472 -2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.032 8.721 -3.999 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.069 7.978 -2.798 1.00 0.00 H new ATOM 310 N PRO A 20 3.566 5.957 -4.289 1.00 0.00 N ATOM 311 CA PRO A 20 3.851 4.817 -5.157 1.00 0.00 C ATOM 312 C PRO A 20 2.917 3.629 -4.889 1.00 0.00 C ATOM 313 O PRO A 20 2.480 2.986 -5.838 1.00 0.00 O ATOM 314 CB PRO A 20 5.322 4.466 -4.904 1.00 0.00 C ATOM 315 CG PRO A 20 5.569 4.951 -3.477 1.00 0.00 C ATOM 316 CD PRO A 20 4.682 6.191 -3.380 1.00 0.00 C ATOM 0 HA PRO A 20 3.676 5.067 -6.204 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.500 3.395 -5.000 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.981 4.964 -5.616 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.291 4.197 -2.740 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.619 5.191 -3.308 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.330 6.340 -2.359 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.233 7.088 -3.661 1.00 0.00 H new ATOM 324 N LEU A 21 2.524 3.364 -3.636 1.00 0.00 N ATOM 325 CA LEU A 21 1.600 2.266 -3.315 1.00 0.00 C ATOM 326 C LEU A 21 0.213 2.523 -3.930 1.00 0.00 C ATOM 327 O LEU A 21 -0.388 1.620 -4.502 1.00 0.00 O ATOM 328 CB LEU A 21 1.536 2.069 -1.781 1.00 0.00 C ATOM 329 CG LEU A 21 1.436 0.611 -1.284 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.304 -0.203 -1.910 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.741 -0.150 -1.520 1.00 0.00 C ATOM 0 H LEU A 21 2.833 3.898 -2.824 1.00 0.00 H new ATOM 0 HA LEU A 21 1.970 1.340 -3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.425 2.521 -1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.676 2.620 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 21 1.223 0.714 -0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.313 -1.213 -1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.652 0.271 -1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.443 -0.248 -2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.636 -1.173 -1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.967 -0.163 -2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.552 0.343 -0.984 1.00 0.00 H new ATOM 343 N LYS A 22 -0.257 3.775 -3.905 1.00 0.00 N ATOM 344 CA LYS A 22 -1.528 4.209 -4.520 1.00 0.00 C ATOM 345 C LYS A 22 -1.496 4.074 -6.041 1.00 0.00 C ATOM 346 O LYS A 22 -2.449 3.558 -6.624 1.00 0.00 O ATOM 347 CB LYS A 22 -1.868 5.632 -4.045 1.00 0.00 C ATOM 348 CG LYS A 22 -3.123 6.205 -4.722 1.00 0.00 C ATOM 349 CD LYS A 22 -3.597 7.480 -4.016 1.00 0.00 C ATOM 350 CE LYS A 22 -4.808 8.067 -4.752 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.316 9.295 -4.083 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.243 4.537 -3.447 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.331 3.549 -4.191 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.016 5.623 -2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.021 6.289 -4.246 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.908 6.423 -5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.919 5.461 -4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.862 7.256 -2.983 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.789 8.211 -3.987 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.531 8.301 -5.780 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.602 7.322 -4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.134 9.663 -4.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.604 9.067 -3.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.566 10.015 -4.062 1.00 0.00 H new ATOM 365 N LEU A 23 -0.381 4.449 -6.668 1.00 0.00 N ATOM 366 CA LEU A 23 -0.140 4.250 -8.104 1.00 0.00 C ATOM 367 C LEU A 23 -0.165 2.757 -8.497 1.00 0.00 C ATOM 368 O LEU A 23 -0.776 2.393 -9.504 1.00 0.00 O ATOM 369 CB LEU A 23 1.177 4.969 -8.464 1.00 0.00 C ATOM 370 CG LEU A 23 1.551 4.974 -9.961 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.438 6.185 -10.264 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.345 3.731 -10.386 1.00 0.00 C ATOM 0 H LEU A 23 0.394 4.907 -6.189 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.947 4.688 -8.691 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.110 6.002 -8.122 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.989 4.501 -7.907 1.00 0.00 H new ATOM 0 HG LEU A 23 0.608 4.999 -10.508 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.702 6.187 -11.322 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.898 7.101 -10.022 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.346 6.130 -9.664 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.578 3.794 -11.449 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.271 3.678 -9.814 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.750 2.837 -10.197 1.00 0.00 H new ATOM 384 N VAL A 24 0.447 1.887 -7.687 1.00 0.00 N ATOM 385 CA VAL A 24 0.527 0.426 -7.905 1.00 0.00 C ATOM 386 C VAL A 24 -0.820 -0.278 -7.679 1.00 0.00 C ATOM 387 O VAL A 24 -1.210 -1.151 -8.455 1.00 0.00 O ATOM 388 CB VAL A 24 1.605 -0.162 -6.965 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.639 -1.695 -6.915 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.005 0.310 -7.377 1.00 0.00 C ATOM 0 H VAL A 24 0.918 2.183 -6.832 1.00 0.00 H new ATOM 0 HA VAL A 24 0.797 0.254 -8.947 1.00 0.00 H new ATOM 0 HB VAL A 24 1.326 0.203 -5.976 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.424 -2.019 -6.232 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.677 -2.069 -6.566 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.841 -2.087 -7.912 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.746 -0.117 -6.701 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.213 -0.015 -8.396 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.052 1.398 -7.327 1.00 0.00 H new ATOM 400 N CYS A 25 -1.523 0.092 -6.608 1.00 0.00 N ATOM 401 CA CYS A 25 -2.645 -0.654 -6.024 1.00 0.00 C ATOM 402 C CYS A 25 -4.033 -0.037 -6.313 1.00 0.00 C ATOM 403 O CYS A 25 -5.069 -0.631 -5.989 1.00 0.00 O ATOM 404 CB CYS A 25 -2.335 -0.745 -4.530 1.00 0.00 C ATOM 405 SG CYS A 25 -3.435 -1.744 -3.511 1.00 0.00 S ATOM 0 H CYS A 25 -1.320 0.954 -6.101 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.726 -1.640 -6.481 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.325 -1.139 -4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.329 0.267 -4.126 1.00 0.00 H new ATOM 410 N LYS A 26 -4.048 1.147 -6.940 1.00 0.00 N ATOM 411 CA LYS A 26 -5.234 1.906 -7.403 1.00 0.00 C ATOM 412 C LYS A 26 -6.222 2.198 -6.272 1.00 0.00 C ATOM 413 O LYS A 26 -7.433 1.979 -6.366 1.00 0.00 O ATOM 414 CB LYS A 26 -5.840 1.258 -8.659 1.00 0.00 C ATOM 415 CG LYS A 26 -4.802 1.124 -9.788 1.00 0.00 C ATOM 416 CD LYS A 26 -4.286 2.446 -10.389 1.00 0.00 C ATOM 417 CE LYS A 26 -5.376 3.359 -10.976 1.00 0.00 C ATOM 418 NZ LYS A 26 -6.036 2.761 -12.168 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.180 1.638 -7.155 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.913 2.899 -7.717 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.233 0.273 -8.407 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.681 1.857 -9.007 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.949 0.564 -9.406 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.240 0.530 -10.590 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.750 2.995 -9.615 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.565 2.215 -11.173 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.127 3.562 -10.212 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.934 4.317 -11.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.762 3.414 -12.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.326 2.591 -12.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.482 1.860 -11.902 1.00 0.00 H new ATOM 432 N CYS A 27 -5.625 2.675 -5.185 1.00 0.00 N ATOM 433 CA CYS A 27 -6.265 3.024 -3.912 1.00 0.00 C ATOM 434 C CYS A 27 -7.195 4.258 -4.013 1.00 0.00 C ATOM 435 O CYS A 27 -6.861 5.220 -4.743 1.00 0.00 O ATOM 436 CB CYS A 27 -5.168 3.203 -2.853 1.00 0.00 C ATOM 437 SG CYS A 27 -4.087 1.768 -2.651 1.00 0.00 S ATOM 438 OXT CYS A 27 -8.255 4.258 -3.345 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.619 2.840 -5.163 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.928 2.210 -3.619 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.559 4.067 -3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.637 3.427 -1.895 1.00 0.00 H new TER 443 CYS A 27