USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 167:sc=-0.00983 (180deg=-0.0956) USER MOD Single : A 4 THR OG1 : rot 134:sc= 1.23 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 38:sc= 0.3 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.678 -1.124 4.724 1.00 0.00 N ATOM 2 CA GLY A 1 -6.772 -2.007 5.414 1.00 0.00 C ATOM 3 C GLY A 1 -6.012 -2.866 4.444 1.00 0.00 C ATOM 4 O GLY A 1 -6.137 -4.096 4.447 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.341 -0.705 5.407 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.073 -1.422 6.012 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.330 -2.639 6.105 1.00 0.00 H new ATOM 8 N ARG A 2 -5.241 -2.229 3.612 1.00 0.00 N ATOM 9 CA ARG A 2 -4.469 -2.901 2.594 1.00 0.00 C ATOM 10 C ARG A 2 -3.267 -2.036 2.294 1.00 0.00 C ATOM 11 O ARG A 2 -3.407 -0.824 2.210 1.00 0.00 O ATOM 12 CB ARG A 2 -5.339 -3.066 1.337 1.00 0.00 C ATOM 13 CG ARG A 2 -4.697 -3.822 0.187 1.00 0.00 C ATOM 14 CD ARG A 2 -5.630 -3.844 -1.009 1.00 0.00 C ATOM 15 NE ARG A 2 -5.076 -4.584 -2.143 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.489 -4.471 -3.411 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.442 -3.595 -3.733 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.942 -5.224 -4.359 1.00 0.00 N ATOM 0 H ARG A 2 -5.125 -1.216 3.617 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.145 -3.888 2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.258 -3.581 1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.624 -2.076 0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.753 -3.350 -0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.466 -4.841 0.496 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.579 -4.293 -0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.843 -2.820 -1.317 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.316 -5.237 -1.952 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.859 -3.007 -3.011 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.753 -3.513 -4.701 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.206 -5.889 -4.121 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.258 -5.137 -5.325 1.00 0.00 H new ATOM 32 N CYS A 3 -2.113 -2.620 2.167 1.00 0.00 N ATOM 33 CA CYS A 3 -0.918 -1.853 1.891 1.00 0.00 C ATOM 34 C CYS A 3 -0.162 -2.492 0.762 1.00 0.00 C ATOM 35 O CYS A 3 -0.181 -3.720 0.618 1.00 0.00 O ATOM 36 CB CYS A 3 -0.014 -1.757 3.135 1.00 0.00 C ATOM 37 SG CYS A 3 -0.781 -0.967 4.601 1.00 0.00 S ATOM 0 H CYS A 3 -1.965 -3.626 2.249 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.217 -0.842 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.306 -2.762 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.884 -1.198 2.870 1.00 0.00 H new ATOM 42 N THR A 4 0.454 -1.681 -0.062 1.00 0.00 N ATOM 43 CA THR A 4 1.262 -2.175 -1.137 1.00 0.00 C ATOM 44 C THR A 4 2.547 -2.762 -0.558 1.00 0.00 C ATOM 45 O THR A 4 3.147 -2.177 0.364 1.00 0.00 O ATOM 46 CB THR A 4 1.598 -1.039 -2.138 1.00 0.00 C ATOM 47 OG1 THR A 4 2.229 0.055 -1.452 1.00 0.00 O ATOM 48 CG2 THR A 4 0.338 -0.529 -2.818 1.00 0.00 C ATOM 0 H THR A 4 0.407 -0.664 -0.003 1.00 0.00 H new ATOM 0 HA THR A 4 0.712 -2.946 -1.676 1.00 0.00 H new ATOM 0 HB THR A 4 2.274 -1.445 -2.891 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.012 0.352 -1.961 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.598 0.267 -3.516 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.139 -1.345 -3.360 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.350 -0.142 -2.066 1.00 0.00 H new ATOM 56 N LYS A 5 2.947 -3.922 -1.026 1.00 0.00 N ATOM 57 CA LYS A 5 4.176 -4.500 -0.535 1.00 0.00 C ATOM 58 C LYS A 5 5.334 -3.908 -1.311 1.00 0.00 C ATOM 59 O LYS A 5 6.451 -3.764 -0.795 1.00 0.00 O ATOM 60 CB LYS A 5 4.176 -6.032 -0.624 1.00 0.00 C ATOM 61 CG LYS A 5 2.942 -6.716 -0.028 1.00 0.00 C ATOM 62 CD LYS A 5 2.611 -6.265 1.403 1.00 0.00 C ATOM 63 CE LYS A 5 3.698 -6.611 2.412 1.00 0.00 C ATOM 64 NZ LYS A 5 3.324 -6.168 3.775 1.00 0.00 N ATOM 0 H LYS A 5 2.453 -4.473 -1.729 1.00 0.00 H new ATOM 0 HA LYS A 5 4.276 -4.259 0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.262 -6.320 -1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.063 -6.410 -0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.083 -6.517 -0.669 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.099 -7.795 -0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.450 -5.187 1.408 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.675 -6.728 1.715 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.870 -7.687 2.411 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.635 -6.138 2.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.083 -6.417 4.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.184 -5.137 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.442 -6.638 4.063 1.00 0.00 H new ATOM 78 N SER A 6 5.069 -3.566 -2.553 1.00 0.00 N ATOM 79 CA SER A 6 6.016 -2.873 -3.371 1.00 0.00 C ATOM 80 C SER A 6 6.132 -1.448 -2.860 1.00 0.00 C ATOM 81 O SER A 6 5.118 -0.730 -2.790 1.00 0.00 O ATOM 82 CB SER A 6 5.540 -2.892 -4.822 1.00 0.00 C ATOM 83 OG SER A 6 4.177 -2.472 -4.898 1.00 0.00 O ATOM 0 H SER A 6 4.183 -3.766 -3.018 1.00 0.00 H new ATOM 0 HA SER A 6 6.993 -3.354 -3.326 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.165 -2.235 -5.426 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.642 -3.896 -5.233 1.00 0.00 H new ATOM 0 HG SER A 6 4.019 -1.754 -4.250 1.00 0.00 H new ATOM 89 N ILE A 7 7.328 -1.056 -2.484 1.00 0.00 N ATOM 90 CA ILE A 7 7.561 0.259 -1.928 1.00 0.00 C ATOM 91 C ILE A 7 7.408 1.336 -3.006 1.00 0.00 C ATOM 92 O ILE A 7 7.687 1.071 -4.195 1.00 0.00 O ATOM 93 CB ILE A 7 8.948 0.359 -1.225 1.00 0.00 C ATOM 94 CG1 ILE A 7 10.108 0.157 -2.218 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.024 -0.663 -0.100 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.487 0.239 -1.588 1.00 0.00 C ATOM 0 H ILE A 7 8.164 -1.636 -2.554 1.00 0.00 H new ATOM 0 HA ILE A 7 6.804 0.429 -1.162 1.00 0.00 H new ATOM 0 HB ILE A 7 9.049 1.363 -0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.997 -0.816 -2.697 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.034 0.909 -3.004 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.995 -0.592 0.391 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.235 -0.465 0.625 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.897 -1.665 -0.510 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.247 0.086 -2.354 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.622 1.221 -1.134 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.584 -0.531 -0.823 1.00 0.00 H new ATOM 108 N PRO A 8 6.937 2.545 -2.640 1.00 0.00 N ATOM 109 CA PRO A 8 6.583 2.909 -1.250 1.00 0.00 C ATOM 110 C PRO A 8 5.313 2.207 -0.747 1.00 0.00 C ATOM 111 O PRO A 8 4.386 1.955 -1.529 1.00 0.00 O ATOM 112 CB PRO A 8 6.351 4.429 -1.318 1.00 0.00 C ATOM 113 CG PRO A 8 6.874 4.847 -2.649 1.00 0.00 C ATOM 114 CD PRO A 8 6.710 3.664 -3.547 1.00 0.00 C ATOM 0 HA PRO A 8 7.366 2.607 -0.554 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.293 4.670 -1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.873 4.943 -0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.324 5.707 -3.032 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.921 5.143 -2.581 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.717 3.629 -3.994 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.428 3.674 -4.367 1.00 0.00 H new ATOM 122 N PRO A 9 5.273 1.851 0.556 1.00 0.00 N ATOM 123 CA PRO A 9 4.113 1.211 1.156 1.00 0.00 C ATOM 124 C PRO A 9 2.947 2.193 1.277 1.00 0.00 C ATOM 125 O PRO A 9 2.933 3.091 2.134 1.00 0.00 O ATOM 126 CB PRO A 9 4.604 0.754 2.537 1.00 0.00 C ATOM 127 CG PRO A 9 5.750 1.655 2.858 1.00 0.00 C ATOM 128 CD PRO A 9 6.365 2.049 1.540 1.00 0.00 C ATOM 0 HA PRO A 9 3.738 0.381 0.557 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.815 0.838 3.284 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.916 -0.290 2.519 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.411 2.534 3.406 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.478 1.147 3.490 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.706 3.084 1.553 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.231 1.431 1.304 1.00 0.00 H new ATOM 136 N ARG A 10 2.027 2.067 0.379 1.00 0.00 N ATOM 137 CA ARG A 10 0.870 2.902 0.331 1.00 0.00 C ATOM 138 C ARG A 10 -0.271 2.125 0.911 1.00 0.00 C ATOM 139 O ARG A 10 -0.580 1.024 0.441 1.00 0.00 O ATOM 140 CB ARG A 10 0.578 3.299 -1.115 1.00 0.00 C ATOM 141 CG ARG A 10 1.732 4.039 -1.781 1.00 0.00 C ATOM 142 CD ARG A 10 1.464 4.321 -3.248 1.00 0.00 C ATOM 143 NE ARG A 10 1.177 3.091 -3.997 1.00 0.00 N ATOM 144 CZ ARG A 10 2.030 2.437 -4.805 1.00 0.00 C ATOM 145 NH1 ARG A 10 3.270 2.886 -4.988 1.00 0.00 N ATOM 146 NH2 ARG A 10 1.623 1.343 -5.436 1.00 0.00 N ATOM 0 H ARG A 10 2.058 1.364 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 10 1.025 3.818 0.901 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.349 2.403 -1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.311 3.929 -1.139 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.908 4.979 -1.259 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.643 3.447 -1.687 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.621 5.006 -3.338 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.329 4.820 -3.686 1.00 0.00 H new ATOM 0 HE ARG A 10 0.242 2.695 -3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.581 3.734 -4.513 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.909 2.382 -5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.670 1.004 -5.306 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.263 0.841 -6.051 1.00 0.00 H new ATOM 160 N CYS A 11 -0.848 2.641 1.946 1.00 0.00 N ATOM 161 CA CYS A 11 -1.915 1.964 2.605 1.00 0.00 C ATOM 162 C CYS A 11 -3.241 2.590 2.279 1.00 0.00 C ATOM 163 O CYS A 11 -3.378 3.821 2.229 1.00 0.00 O ATOM 164 CB CYS A 11 -1.668 1.892 4.101 1.00 0.00 C ATOM 165 SG CYS A 11 -0.152 0.964 4.536 1.00 0.00 S ATOM 0 H CYS A 11 -0.594 3.539 2.357 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.950 0.940 2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.594 2.904 4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.525 1.421 4.582 1.00 0.00 H new ATOM 170 N PHE A 12 -4.181 1.748 2.005 1.00 0.00 N ATOM 171 CA PHE A 12 -5.505 2.135 1.650 1.00 0.00 C ATOM 172 C PHE A 12 -6.372 2.040 2.892 1.00 0.00 C ATOM 173 O PHE A 12 -6.126 1.166 3.747 1.00 0.00 O ATOM 174 CB PHE A 12 -6.030 1.198 0.557 1.00 0.00 C ATOM 175 CG PHE A 12 -5.103 1.092 -0.619 1.00 0.00 C ATOM 176 CD1 PHE A 12 -4.238 0.017 -0.736 1.00 0.00 C ATOM 177 CD2 PHE A 12 -5.077 2.072 -1.587 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.370 -0.077 -1.792 1.00 0.00 C ATOM 179 CE2 PHE A 12 -4.209 1.981 -2.652 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.355 0.904 -2.753 1.00 0.00 C ATOM 0 H PHE A 12 -4.044 0.737 2.023 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.522 3.156 1.268 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.186 0.206 0.981 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.002 1.555 0.216 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.248 -0.758 0.016 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.743 2.919 -1.510 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.699 -0.920 -1.868 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.197 2.753 -3.407 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.674 0.831 -3.588 1.00 0.00 H new ATOM 190 N PRO A 13 -7.409 2.898 3.017 1.00 0.00 N ATOM 191 CA PRO A 13 -8.266 2.958 4.213 1.00 0.00 C ATOM 192 C PRO A 13 -9.094 1.694 4.448 1.00 0.00 C ATOM 193 O PRO A 13 -9.764 1.569 5.463 1.00 0.00 O ATOM 194 CB PRO A 13 -9.190 4.147 3.954 1.00 0.00 C ATOM 195 CG PRO A 13 -8.565 4.902 2.835 1.00 0.00 C ATOM 196 CD PRO A 13 -7.818 3.899 2.018 1.00 0.00 C ATOM 0 HA PRO A 13 -7.655 3.055 5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.193 3.813 3.690 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.285 4.771 4.843 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.323 5.406 2.235 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.894 5.673 3.213 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.446 3.462 1.242 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.958 4.345 1.518 1.00 0.00 H new ATOM 204 N ASP A 14 -9.052 0.764 3.517 1.00 0.00 N ATOM 205 CA ASP A 14 -9.768 -0.496 3.681 1.00 0.00 C ATOM 206 C ASP A 14 -8.897 -1.519 4.400 1.00 0.00 C ATOM 207 O ASP A 14 -9.338 -2.651 4.677 1.00 0.00 O ATOM 208 CB ASP A 14 -10.276 -1.066 2.338 1.00 0.00 C ATOM 209 CG ASP A 14 -9.182 -1.441 1.353 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.747 -2.602 1.336 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.789 -0.582 0.537 1.00 0.00 O ATOM 0 H ASP A 14 -8.535 0.850 2.642 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.646 -0.285 4.291 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.883 -1.949 2.540 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.930 -0.330 1.871 1.00 0.00 H new