USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 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 Set 1.1: A 4 THR OG1 : rot 106:sc= 1.59 USER MOD Set 1.2: A 6 SER OG : rot 79:sc= 0.697 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0915 (180deg=-0.0915) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.224 0.815 8.320 1.00 0.00 N ATOM 2 CA GLY A 1 10.961 1.981 8.791 1.00 0.00 C ATOM 3 C GLY A 1 11.913 2.567 7.755 1.00 0.00 C ATOM 4 O GLY A 1 12.021 3.788 7.636 1.00 0.00 O ATOM 0 H2 GLY A 1 9.598 0.471 9.076 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.251 2.750 9.094 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.530 1.705 9.679 1.00 0.00 H new ATOM 8 N ARG A 2 12.615 1.696 7.022 1.00 0.00 N ATOM 9 CA ARG A 2 13.582 2.129 6.001 1.00 0.00 C ATOM 10 C ARG A 2 12.977 3.133 5.018 1.00 0.00 C ATOM 11 O ARG A 2 11.760 3.225 4.876 1.00 0.00 O ATOM 12 CB ARG A 2 14.123 0.925 5.222 1.00 0.00 C ATOM 13 CG ARG A 2 14.905 -0.064 6.074 1.00 0.00 C ATOM 14 CD ARG A 2 15.613 -1.101 5.211 1.00 0.00 C ATOM 15 NE ARG A 2 14.680 -1.886 4.400 1.00 0.00 N ATOM 16 CZ ARG A 2 13.849 -2.810 4.891 1.00 0.00 C ATOM 17 NH1 ARG A 2 13.858 -3.111 6.187 1.00 0.00 N ATOM 18 NH2 ARG A 2 13.013 -3.445 4.076 1.00 0.00 N ATOM 0 H ARG A 2 12.533 0.684 7.116 1.00 0.00 H new ATOM 0 HA ARG A 2 14.396 2.622 6.533 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.288 0.404 4.753 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.766 1.284 4.419 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.638 0.472 6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.228 -0.565 6.766 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.325 -0.599 4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 2 16.186 -1.772 5.851 1.00 0.00 H new ATOM 0 HE ARG A 2 14.663 -1.716 3.394 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.504 -2.635 6.817 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.219 -3.818 6.551 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.007 -3.226 3.080 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.377 -4.151 4.447 1.00 0.00 H new ATOM 32 N CYS A 3 13.849 3.880 4.337 1.00 0.00 N ATOM 33 CA CYS A 3 13.422 4.877 3.353 1.00 0.00 C ATOM 34 C CYS A 3 14.395 4.915 2.174 1.00 0.00 C ATOM 35 O CYS A 3 15.612 4.854 2.364 1.00 0.00 O ATOM 36 CB CYS A 3 13.332 6.269 3.987 1.00 0.00 C ATOM 37 SG CYS A 3 12.195 6.385 5.407 1.00 0.00 S ATOM 0 H CYS A 3 14.860 3.812 4.450 1.00 0.00 H new ATOM 0 HA CYS A 3 12.433 4.590 2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.328 6.571 4.310 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.014 6.981 3.225 1.00 0.00 H new ATOM 42 N THR A 4 13.856 5.016 0.957 1.00 0.00 N ATOM 43 CA THR A 4 14.684 5.062 -0.248 1.00 0.00 C ATOM 44 C THR A 4 15.322 6.438 -0.428 1.00 0.00 C ATOM 45 O THR A 4 14.812 7.439 0.080 1.00 0.00 O ATOM 46 CB THR A 4 13.881 4.707 -1.517 1.00 0.00 C ATOM 47 OG1 THR A 4 12.804 5.631 -1.698 1.00 0.00 O ATOM 48 CG2 THR A 4 13.329 3.290 -1.434 1.00 0.00 C ATOM 0 H THR A 4 12.853 5.067 0.781 1.00 0.00 H new ATOM 0 HA THR A 4 15.466 4.315 -0.112 1.00 0.00 H new ATOM 0 HB THR A 4 14.557 4.769 -2.370 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.017 6.241 -2.434 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.767 3.065 -2.340 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.153 2.584 -1.333 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.671 3.206 -0.569 1.00 0.00 H new ATOM 56 N LYS A 5 16.443 6.482 -1.151 1.00 0.00 N ATOM 57 CA LYS A 5 17.155 7.741 -1.393 1.00 0.00 C ATOM 58 C LYS A 5 16.495 8.578 -2.504 1.00 0.00 C ATOM 59 O LYS A 5 17.101 9.528 -3.007 1.00 0.00 O ATOM 60 CB LYS A 5 18.627 7.468 -1.747 1.00 0.00 C ATOM 61 CG LYS A 5 18.867 6.999 -3.181 1.00 0.00 C ATOM 62 CD LYS A 5 18.175 5.679 -3.483 1.00 0.00 C ATOM 63 CE LYS A 5 18.483 5.197 -4.892 1.00 0.00 C ATOM 64 NZ LYS A 5 17.804 3.908 -5.202 1.00 0.00 N ATOM 0 H LYS A 5 16.877 5.664 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 5 17.105 8.319 -0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.201 8.379 -1.577 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.016 6.713 -1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.509 7.760 -3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 5 19.938 6.892 -3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 5 18.494 4.926 -2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 5 17.098 5.797 -3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.169 5.954 -5.611 1.00 0.00 H new ATOM 0 HE3 LYS A 5 19.560 5.076 -5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.041 3.615 -6.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 18.122 3.178 -4.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 16.774 4.029 -5.118 1.00 0.00 H new ATOM 78 N SER A 6 15.254 8.240 -2.874 1.00 0.00 N ATOM 79 CA SER A 6 14.531 8.977 -3.909 1.00 0.00 C ATOM 80 C SER A 6 13.931 10.263 -3.340 1.00 0.00 C ATOM 81 O SER A 6 14.125 10.582 -2.164 1.00 0.00 O ATOM 82 CB SER A 6 13.425 8.100 -4.509 1.00 0.00 C ATOM 83 OG SER A 6 12.470 7.733 -3.527 1.00 0.00 O ATOM 0 H SER A 6 14.733 7.461 -2.471 1.00 0.00 H new ATOM 0 HA SER A 6 15.237 9.245 -4.695 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.930 8.637 -5.318 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.865 7.203 -4.945 1.00 0.00 H new ATOM 0 HG SER A 6 11.854 8.480 -3.374 1.00 0.00 H new ATOM 89 N ILE A 7 13.196 10.994 -4.178 1.00 0.00 N ATOM 90 CA ILE A 7 12.561 12.240 -3.758 1.00 0.00 C ATOM 91 C ILE A 7 11.231 12.442 -4.489 1.00 0.00 C ATOM 92 O ILE A 7 11.208 12.635 -5.706 1.00 0.00 O ATOM 93 CB ILE A 7 13.474 13.462 -4.021 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.794 13.321 -3.254 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.763 14.752 -3.628 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.763 14.460 -3.493 1.00 0.00 C ATOM 0 H ILE A 7 13.026 10.743 -5.152 1.00 0.00 H new ATOM 0 HA ILE A 7 12.382 12.162 -2.686 1.00 0.00 H new ATOM 0 HB ILE A 7 13.698 13.502 -5.087 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.579 13.257 -2.187 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.271 12.384 -3.540 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.419 15.602 -3.819 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.851 14.858 -4.215 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.510 14.720 -2.568 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.673 14.290 -2.917 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.009 14.512 -4.554 1.00 0.00 H new ATOM 0 HD13 ILE A 7 15.306 15.399 -3.180 1.00 0.00 H new ATOM 108 N PRO A 8 10.102 12.408 -3.750 1.00 0.00 N ATOM 109 CA PRO A 8 10.095 12.179 -2.297 1.00 0.00 C ATOM 110 C PRO A 8 10.530 10.758 -1.925 1.00 0.00 C ATOM 111 O PRO A 8 10.163 9.794 -2.600 1.00 0.00 O ATOM 112 CB PRO A 8 8.632 12.411 -1.905 1.00 0.00 C ATOM 113 CG PRO A 8 7.858 12.144 -3.149 1.00 0.00 C ATOM 114 CD PRO A 8 8.739 12.583 -4.286 1.00 0.00 C ATOM 0 HA PRO A 8 10.798 12.833 -1.781 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.328 11.743 -1.099 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.474 13.430 -1.552 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.609 11.086 -3.234 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.917 12.694 -3.149 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.577 11.977 -5.177 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.547 13.619 -4.566 1.00 0.00 H new ATOM 122 N PRO A 9 11.324 10.612 -0.843 1.00 0.00 N ATOM 123 CA PRO A 9 11.811 9.301 -0.382 1.00 0.00 C ATOM 124 C PRO A 9 10.671 8.331 -0.079 1.00 0.00 C ATOM 125 O PRO A 9 9.691 8.696 0.574 1.00 0.00 O ATOM 126 CB PRO A 9 12.583 9.630 0.901 1.00 0.00 C ATOM 127 CG PRO A 9 12.931 11.073 0.784 1.00 0.00 C ATOM 128 CD PRO A 9 11.809 11.708 0.015 1.00 0.00 C ATOM 0 HA PRO A 9 12.415 8.806 -1.143 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.976 9.441 1.786 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.478 9.015 0.992 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.037 11.530 1.768 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.882 11.204 0.267 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.026 12.077 0.677 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.155 12.557 -0.574 1.00 0.00 H new ATOM 136 N ILE A 10 10.810 7.092 -0.551 1.00 0.00 N ATOM 137 CA ILE A 10 9.797 6.065 -0.325 1.00 0.00 C ATOM 138 C ILE A 10 10.161 5.224 0.892 1.00 0.00 C ATOM 139 O ILE A 10 11.049 4.371 0.828 1.00 0.00 O ATOM 140 CB ILE A 10 9.638 5.144 -1.554 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.292 5.970 -2.799 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.566 4.091 -1.295 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.191 5.148 -4.067 1.00 0.00 C ATOM 0 H ILE A 10 11.615 6.777 -1.092 1.00 0.00 H new ATOM 0 HA ILE A 10 8.849 6.574 -0.151 1.00 0.00 H new ATOM 0 HB ILE A 10 10.585 4.634 -1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.344 6.482 -2.632 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.051 6.740 -2.935 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.466 3.450 -2.171 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.850 3.487 -0.434 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.614 4.583 -1.095 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.944 5.800 -4.905 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.145 4.657 -4.259 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.412 4.395 -3.951 1.00 0.00 H new ATOM 155 N CYS A 11 9.476 5.474 2.002 1.00 0.00 N ATOM 156 CA CYS A 11 9.733 4.746 3.238 1.00 0.00 C ATOM 157 C CYS A 11 8.936 3.448 3.310 1.00 0.00 C ATOM 158 O CYS A 11 7.747 3.410 2.987 1.00 0.00 O ATOM 159 CB CYS A 11 9.422 5.615 4.455 1.00 0.00 C ATOM 160 SG CYS A 11 10.472 7.097 4.602 1.00 0.00 S ATOM 0 H CYS A 11 8.739 6.175 2.071 1.00 0.00 H new ATOM 0 HA CYS A 11 10.793 4.491 3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.378 5.926 4.408 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.535 5.012 5.356 1.00 0.00 H new ATOM 165 N PHE A 12 9.609 2.396 3.763 1.00 0.00 N ATOM 166 CA PHE A 12 9.000 1.082 3.921 1.00 0.00 C ATOM 167 C PHE A 12 8.194 1.034 5.215 1.00 0.00 C ATOM 168 O PHE A 12 8.493 1.760 6.166 1.00 0.00 O ATOM 169 CB PHE A 12 10.072 -0.018 3.943 1.00 0.00 C ATOM 170 CG PHE A 12 10.856 -0.154 2.664 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.626 0.895 2.181 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.822 -1.337 1.944 1.00 0.00 C ATOM 173 CE1 PHE A 12 12.344 0.765 1.008 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.538 -1.473 0.770 1.00 0.00 C ATOM 175 CZ PHE A 12 12.300 -0.421 0.302 1.00 0.00 C ATOM 0 H PHE A 12 10.593 2.431 4.031 1.00 0.00 H new ATOM 0 HA PHE A 12 8.339 0.908 3.072 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.765 0.185 4.759 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.591 -0.971 4.162 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.664 1.825 2.729 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.228 -2.164 2.305 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.939 1.590 0.644 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.502 -2.401 0.219 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.861 -0.526 -0.615 1.00 0.00 H new ATOM 185 N PRO A 13 7.165 0.172 5.275 1.00 0.00 N ATOM 186 CA PRO A 13 6.322 0.028 6.469 1.00 0.00 C ATOM 187 C PRO A 13 7.129 -0.358 7.709 1.00 0.00 C ATOM 188 O PRO A 13 6.707 -0.100 8.838 1.00 0.00 O ATOM 189 CB PRO A 13 5.339 -1.086 6.088 1.00 0.00 C ATOM 190 CG PRO A 13 5.353 -1.115 4.597 1.00 0.00 C ATOM 191 CD PRO A 13 6.747 -0.736 4.194 1.00 0.00 C ATOM 0 HA PRO A 13 5.832 0.965 6.735 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.647 -2.045 6.505 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.339 -0.879 6.470 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.093 -2.105 4.223 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.624 -0.417 4.185 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.398 -1.607 4.123 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.767 -0.243 3.222 1.00 0.00 H new ATOM 199 N ASP A 14 8.293 -0.969 7.488 1.00 0.00 N ATOM 200 CA ASP A 14 9.169 -1.385 8.579 1.00 0.00 C ATOM 201 C ASP A 14 9.954 -0.200 9.153 1.00 0.00 C ATOM 202 O ASP A 14 10.306 -0.204 10.334 1.00 0.00 O ATOM 203 CB ASP A 14 10.132 -2.482 8.100 1.00 0.00 C ATOM 204 CG ASP A 14 10.896 -2.097 6.842 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.727 -1.167 6.906 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.655 -2.724 5.790 1.00 0.00 O ATOM 0 H ASP A 14 8.651 -1.187 6.558 1.00 0.00 H new ATOM 0 HA ASP A 14 8.542 -1.785 9.376 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.843 -2.706 8.895 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.568 -3.395 7.910 1.00 0.00 H new TER 211 ASP A 14