USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 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 Set 1.1: A 4 THR OG1 : rot 123:sc= 1.66 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.588 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.333 -5.740 0.963 1.00 0.00 N ATOM 2 CA GLY A 1 6.126 -6.108 2.170 1.00 0.00 C ATOM 3 C GLY A 1 6.854 -4.922 2.776 1.00 0.00 C ATOM 4 O GLY A 1 6.236 -3.904 3.094 1.00 0.00 O ATOM 0 H1 GLY A 1 4.857 -6.586 0.589 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.621 -5.027 1.220 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.967 -5.351 0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.462 -6.542 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.851 -6.877 1.903 1.00 0.00 H new ATOM 10 N ARG A 2 8.170 -5.058 2.940 1.00 0.00 N ATOM 11 CA ARG A 2 8.990 -3.993 3.516 1.00 0.00 C ATOM 12 C ARG A 2 9.081 -2.796 2.573 1.00 0.00 C ATOM 13 O ARG A 2 9.544 -2.919 1.443 1.00 0.00 O ATOM 14 CB ARG A 2 10.395 -4.506 3.839 1.00 0.00 C ATOM 15 CG ARG A 2 11.115 -5.118 2.649 1.00 0.00 C ATOM 16 CD ARG A 2 12.615 -5.125 2.861 1.00 0.00 C ATOM 17 NE ARG A 2 13.317 -5.868 1.815 1.00 0.00 N ATOM 18 CZ ARG A 2 14.643 -6.006 1.757 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.420 -5.455 2.687 1.00 0.00 N ATOM 20 NH2 ARG A 2 15.194 -6.697 0.766 1.00 0.00 N ATOM 0 H ARG A 2 8.691 -5.896 2.682 1.00 0.00 H new ATOM 0 HA ARG A 2 8.509 -3.671 4.439 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.992 -3.681 4.228 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.326 -5.251 4.632 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.762 -6.137 2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.875 -4.555 1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.982 -4.099 2.884 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.841 -5.566 3.832 1.00 0.00 H new ATOM 0 HE ARG A 2 12.758 -6.308 1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.003 -4.923 3.451 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.433 -5.565 2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.604 -7.121 0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.207 -6.803 0.720 1.00 0.00 H new ATOM 34 N CYS A 3 8.644 -1.637 3.052 1.00 0.00 N ATOM 35 CA CYS A 3 8.676 -0.414 2.254 1.00 0.00 C ATOM 36 C CYS A 3 9.815 0.495 2.705 1.00 0.00 C ATOM 37 O CYS A 3 10.024 0.692 3.904 1.00 0.00 O ATOM 38 CB CYS A 3 7.336 0.322 2.354 1.00 0.00 C ATOM 39 SG CYS A 3 5.885 -0.710 1.945 1.00 0.00 S ATOM 0 H CYS A 3 8.263 -1.517 3.990 1.00 0.00 H new ATOM 0 HA CYS A 3 8.848 -0.688 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.220 0.707 3.367 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.356 1.183 1.686 1.00 0.00 H new ATOM 44 N THR A 4 10.555 1.040 1.738 1.00 0.00 N ATOM 45 CA THR A 4 11.682 1.923 2.038 1.00 0.00 C ATOM 46 C THR A 4 11.218 3.220 2.701 1.00 0.00 C ATOM 47 O THR A 4 10.021 3.436 2.905 1.00 0.00 O ATOM 48 CB THR A 4 12.488 2.285 0.774 1.00 0.00 C ATOM 49 OG1 THR A 4 11.688 3.076 -0.112 1.00 0.00 O ATOM 50 CG2 THR A 4 12.967 1.040 0.046 1.00 0.00 C ATOM 0 H THR A 4 10.394 0.886 0.743 1.00 0.00 H new ATOM 0 HA THR A 4 12.321 1.367 2.723 1.00 0.00 H new ATOM 0 HB THR A 4 13.361 2.856 1.091 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.139 3.928 -0.287 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.531 1.331 -0.840 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.606 0.455 0.707 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.108 0.440 -0.252 1.00 0.00 H new ATOM 58 N LYS A 5 12.180 4.083 3.031 1.00 0.00 N ATOM 59 CA LYS A 5 11.882 5.365 3.666 1.00 0.00 C ATOM 60 C LYS A 5 11.905 6.493 2.632 1.00 0.00 C ATOM 61 O LYS A 5 12.399 7.590 2.901 1.00 0.00 O ATOM 62 CB LYS A 5 12.888 5.643 4.792 1.00 0.00 C ATOM 63 CG LYS A 5 13.296 4.395 5.563 1.00 0.00 C ATOM 64 CD LYS A 5 12.085 3.596 6.021 1.00 0.00 C ATOM 65 CE LYS A 5 12.447 2.144 6.298 1.00 0.00 C ATOM 66 NZ LYS A 5 13.330 1.996 7.491 1.00 0.00 N ATOM 0 H LYS A 5 13.173 3.916 2.868 1.00 0.00 H new ATOM 0 HA LYS A 5 10.882 5.318 4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.779 6.105 4.367 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.455 6.364 5.486 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.928 3.769 4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.892 4.681 6.429 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.670 4.047 6.922 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.309 3.639 5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.535 1.568 6.451 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.947 1.724 5.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.549 0.990 7.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.213 2.523 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 12.845 2.372 8.331 1.00 0.00 H new ATOM 80 N SER A 6 11.363 6.210 1.445 1.00 0.00 N ATOM 81 CA SER A 6 11.314 7.189 0.361 1.00 0.00 C ATOM 82 C SER A 6 9.880 7.399 -0.115 1.00 0.00 C ATOM 83 O SER A 6 8.939 6.835 0.447 1.00 0.00 O ATOM 84 CB SER A 6 12.190 6.731 -0.811 1.00 0.00 C ATOM 85 OG SER A 6 11.721 5.510 -1.360 1.00 0.00 O ATOM 0 H SER A 6 10.951 5.307 1.212 1.00 0.00 H new ATOM 0 HA SER A 6 11.696 8.136 0.742 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.198 7.500 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.219 6.608 -0.472 1.00 0.00 H new ATOM 0 HG SER A 6 12.298 5.244 -2.106 1.00 0.00 H new ATOM 91 N ILE A 7 9.722 8.214 -1.156 1.00 0.00 N ATOM 92 CA ILE A 7 8.404 8.500 -1.709 1.00 0.00 C ATOM 93 C ILE A 7 8.456 8.540 -3.238 1.00 0.00 C ATOM 94 O ILE A 7 9.088 9.424 -3.820 1.00 0.00 O ATOM 95 CB ILE A 7 7.844 9.852 -1.197 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.854 9.914 0.337 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.431 10.074 -1.722 1.00 0.00 C ATOM 98 CD1 ILE A 7 9.227 10.147 0.935 1.00 0.00 C ATOM 0 H ILE A 7 10.491 8.687 -1.632 1.00 0.00 H new ATOM 0 HA ILE A 7 7.745 7.698 -1.378 1.00 0.00 H new ATOM 0 HB ILE A 7 8.491 10.645 -1.572 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.187 10.712 0.663 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.451 8.981 0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 7 6.052 11.027 -1.354 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.445 10.086 -2.812 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.784 9.268 -1.376 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.150 10.178 2.022 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.894 9.336 0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.626 11.094 0.572 1.00 0.00 H new ATOM 110 N PRO A 8 7.782 7.587 -3.912 1.00 0.00 N ATOM 111 CA PRO A 8 7.018 6.515 -3.261 1.00 0.00 C ATOM 112 C PRO A 8 7.926 5.448 -2.641 1.00 0.00 C ATOM 113 O PRO A 8 8.952 5.086 -3.220 1.00 0.00 O ATOM 114 CB PRO A 8 6.184 5.907 -4.403 1.00 0.00 C ATOM 115 CG PRO A 8 6.398 6.795 -5.588 1.00 0.00 C ATOM 116 CD PRO A 8 7.720 7.470 -5.372 1.00 0.00 C ATOM 0 HA PRO A 8 6.415 6.897 -2.437 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.502 4.887 -4.618 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.129 5.862 -4.134 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.403 6.217 -6.512 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.596 7.528 -5.675 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.547 6.879 -5.767 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.763 8.444 -5.859 1.00 0.00 H new ATOM 124 N PRO A 9 7.557 4.928 -1.452 1.00 0.00 N ATOM 125 CA PRO A 9 8.340 3.894 -0.755 1.00 0.00 C ATOM 126 C PRO A 9 8.430 2.596 -1.551 1.00 0.00 C ATOM 127 O PRO A 9 7.424 2.107 -2.071 1.00 0.00 O ATOM 128 CB PRO A 9 7.560 3.653 0.542 1.00 0.00 C ATOM 129 CG PRO A 9 6.187 4.161 0.269 1.00 0.00 C ATOM 130 CD PRO A 9 6.349 5.300 -0.696 1.00 0.00 C ATOM 0 HA PRO A 9 9.370 4.215 -0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.544 2.595 0.802 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.016 4.180 1.380 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.559 3.378 -0.155 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.705 4.494 1.188 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.481 5.403 -1.348 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.474 6.252 -0.179 1.00 0.00 H new ATOM 138 N ILE A 10 9.636 2.036 -1.633 1.00 0.00 N ATOM 139 CA ILE A 10 9.849 0.786 -2.355 1.00 0.00 C ATOM 140 C ILE A 10 9.464 -0.402 -1.478 1.00 0.00 C ATOM 141 O ILE A 10 10.238 -0.822 -0.614 1.00 0.00 O ATOM 142 CB ILE A 10 11.318 0.628 -2.813 1.00 0.00 C ATOM 143 CG1 ILE A 10 11.813 1.907 -3.501 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.456 -0.568 -3.745 1.00 0.00 C ATOM 145 CD1 ILE A 10 10.968 2.330 -4.681 1.00 0.00 C ATOM 0 H ILE A 10 10.477 2.428 -1.209 1.00 0.00 H new ATOM 0 HA ILE A 10 9.216 0.814 -3.242 1.00 0.00 H new ATOM 0 HB ILE A 10 11.936 0.455 -1.932 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.833 2.717 -2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.839 1.755 -3.836 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.495 -0.667 -4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.147 -1.474 -3.223 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.825 -0.421 -4.621 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.380 3.241 -5.115 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.968 1.539 -5.431 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.947 2.516 -4.349 1.00 0.00 H new ATOM 157 N CYS A 11 8.262 -0.931 -1.693 1.00 0.00 N ATOM 158 CA CYS A 11 7.774 -2.061 -0.909 1.00 0.00 C ATOM 159 C CYS A 11 8.224 -3.391 -1.513 1.00 0.00 C ATOM 160 O CYS A 11 7.691 -3.839 -2.531 1.00 0.00 O ATOM 161 CB CYS A 11 6.249 -2.003 -0.793 1.00 0.00 C ATOM 162 SG CYS A 11 5.621 -0.456 -0.055 1.00 0.00 S ATOM 0 H CYS A 11 7.610 -0.596 -2.402 1.00 0.00 H new ATOM 0 HA CYS A 11 8.203 -1.993 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.814 -2.123 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.908 -2.846 -0.191 1.00 0.00 H new ATOM 167 N PHE A 12 9.208 -4.015 -0.867 1.00 0.00 N ATOM 168 CA PHE A 12 9.748 -5.298 -1.310 1.00 0.00 C ATOM 169 C PHE A 12 8.952 -6.454 -0.709 1.00 0.00 C ATOM 170 O PHE A 12 8.470 -6.358 0.421 1.00 0.00 O ATOM 171 CB PHE A 12 11.218 -5.443 -0.901 1.00 0.00 C ATOM 172 CG PHE A 12 12.092 -4.281 -1.283 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.249 -3.204 -0.425 1.00 0.00 C ATOM 174 CD2 PHE A 12 12.760 -4.271 -2.495 1.00 0.00 C ATOM 175 CE1 PHE A 12 13.058 -2.140 -0.771 1.00 0.00 C ATOM 176 CE2 PHE A 12 13.569 -3.208 -2.847 1.00 0.00 C ATOM 177 CZ PHE A 12 13.719 -2.141 -1.983 1.00 0.00 C ATOM 0 H PHE A 12 9.651 -3.647 -0.025 1.00 0.00 H new ATOM 0 HA PHE A 12 9.671 -5.328 -2.397 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.269 -5.579 0.179 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.620 -6.348 -1.356 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.733 -3.197 0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.648 -5.104 -3.173 1.00 0.00 H new ATOM 0 HE1 PHE A 12 13.174 -1.307 -0.093 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.083 -3.211 -3.797 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.352 -1.309 -2.255 1.00 0.00 H new ATOM 187 N PRO A 13 8.826 -7.575 -1.448 1.00 0.00 N ATOM 188 CA PRO A 13 8.105 -8.767 -0.976 1.00 0.00 C ATOM 189 C PRO A 13 8.621 -9.260 0.380 1.00 0.00 C ATOM 190 O PRO A 13 7.861 -9.820 1.172 1.00 0.00 O ATOM 191 CB PRO A 13 8.366 -9.816 -2.069 1.00 0.00 C ATOM 192 CG PRO A 13 9.494 -9.275 -2.882 1.00 0.00 C ATOM 193 CD PRO A 13 9.393 -7.781 -2.789 1.00 0.00 C ATOM 0 HA PRO A 13 7.046 -8.561 -0.820 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.625 -10.781 -1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.479 -9.971 -2.683 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.453 -9.626 -2.500 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.423 -9.607 -3.918 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.367 -7.303 -2.894 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.750 -7.370 -3.567 1.00 0.00 H new ATOM 201 N ASP A 14 9.916 -9.043 0.641 1.00 0.00 N ATOM 202 CA ASP A 14 10.539 -9.458 1.901 1.00 0.00 C ATOM 203 C ASP A 14 10.166 -8.492 3.042 1.00 0.00 C ATOM 204 O ASP A 14 9.134 -7.798 2.919 1.00 0.00 O ATOM 205 CB ASP A 14 12.066 -9.524 1.718 1.00 0.00 C ATOM 206 CG ASP A 14 12.793 -10.133 2.907 1.00 0.00 C ATOM 207 OD1 ASP A 14 12.486 -11.289 3.266 1.00 0.00 O ATOM 208 OD2 ASP A 14 13.677 -9.452 3.472 1.00 0.00 O ATOM 209 OXT ASP A 14 10.898 -8.443 4.053 1.00 0.00 O ATOM 0 H ASP A 14 10.554 -8.581 -0.007 1.00 0.00 H new ATOM 0 HA ASP A 14 10.169 -10.447 2.172 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.292 -10.108 0.826 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.447 -8.518 1.546 1.00 0.00 H new TER 214 ASP A 14