USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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 124:sc= 0.821 USER MOD Set 1.2: A 6 SER OG : rot 76:sc= 0.146 USER MOD Single : A 1 GLY N :NH3+ -172:sc= 0.62 (180deg=0.58) USER MOD Single : A 5 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00675) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.221 -7.209 2.670 1.00 0.00 N ATOM 2 CA GLY A 1 5.920 -5.869 2.092 1.00 0.00 C ATOM 3 C GLY A 1 6.709 -4.751 2.753 1.00 0.00 C ATOM 4 O GLY A 1 6.138 -3.723 3.121 1.00 0.00 O ATOM 0 H1 GLY A 1 5.762 -7.945 2.097 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.250 -7.363 2.672 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.862 -7.255 3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.141 -5.881 1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.854 -5.665 2.195 1.00 0.00 H new ATOM 10 N ARG A 2 8.023 -4.947 2.902 1.00 0.00 N ATOM 11 CA ARG A 2 8.882 -3.936 3.522 1.00 0.00 C ATOM 12 C ARG A 2 9.046 -2.731 2.602 1.00 0.00 C ATOM 13 O ARG A 2 9.466 -2.870 1.460 1.00 0.00 O ATOM 14 CB ARG A 2 10.257 -4.516 3.870 1.00 0.00 C ATOM 15 CG ARG A 2 11.017 -5.074 2.675 1.00 0.00 C ATOM 16 CD ARG A 2 12.486 -5.263 3.000 1.00 0.00 C ATOM 17 NE ARG A 2 13.218 -5.908 1.909 1.00 0.00 N ATOM 18 CZ ARG A 2 14.534 -6.130 1.920 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.274 -5.758 2.962 1.00 0.00 N ATOM 20 NH2 ARG A 2 15.111 -6.727 0.882 1.00 0.00 N ATOM 0 H ARG A 2 8.512 -5.791 2.604 1.00 0.00 H new ATOM 0 HA ARG A 2 8.399 -3.614 4.445 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.859 -3.738 4.339 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.129 -5.308 4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.582 -6.028 2.377 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.913 -4.398 1.827 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.936 -4.294 3.213 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.581 -5.865 3.904 1.00 0.00 H new ATOM 0 HE ARG A 2 12.689 -6.206 1.089 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.836 -5.299 3.761 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.279 -5.932 2.962 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.548 -7.014 0.081 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.116 -6.898 0.886 1.00 0.00 H new ATOM 34 N CYS A 3 8.714 -1.550 3.108 1.00 0.00 N ATOM 35 CA CYS A 3 8.819 -0.319 2.324 1.00 0.00 C ATOM 36 C CYS A 3 9.973 0.552 2.820 1.00 0.00 C ATOM 37 O CYS A 3 10.196 0.670 4.027 1.00 0.00 O ATOM 38 CB CYS A 3 7.500 0.458 2.380 1.00 0.00 C ATOM 39 SG CYS A 3 6.035 -0.531 1.916 1.00 0.00 S ATOM 0 H CYS A 3 8.369 -1.415 4.058 1.00 0.00 H new ATOM 0 HA CYS A 3 9.024 -0.591 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.360 0.844 3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.569 1.320 1.716 1.00 0.00 H new ATOM 44 N THR A 4 10.708 1.155 1.880 1.00 0.00 N ATOM 45 CA THR A 4 11.847 2.010 2.225 1.00 0.00 C ATOM 46 C THR A 4 11.389 3.331 2.853 1.00 0.00 C ATOM 47 O THR A 4 10.224 3.484 3.228 1.00 0.00 O ATOM 48 CB THR A 4 12.727 2.324 0.992 1.00 0.00 C ATOM 49 OG1 THR A 4 12.007 3.151 0.070 1.00 0.00 O ATOM 50 CG2 THR A 4 13.168 1.052 0.287 1.00 0.00 C ATOM 0 H THR A 4 10.535 1.067 0.879 1.00 0.00 H new ATOM 0 HA THR A 4 12.437 1.450 2.950 1.00 0.00 H new ATOM 0 HB THR A 4 13.614 2.850 1.345 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.521 3.966 -0.108 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.784 1.309 -0.575 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.746 0.436 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.291 0.498 -0.047 1.00 0.00 H new ATOM 58 N LYS A 5 12.320 4.281 2.963 1.00 0.00 N ATOM 59 CA LYS A 5 12.031 5.588 3.545 1.00 0.00 C ATOM 60 C LYS A 5 11.985 6.667 2.457 1.00 0.00 C ATOM 61 O LYS A 5 12.455 7.788 2.662 1.00 0.00 O ATOM 62 CB LYS A 5 13.092 5.949 4.598 1.00 0.00 C ATOM 63 CG LYS A 5 13.292 4.898 5.687 1.00 0.00 C ATOM 64 CD LYS A 5 13.870 3.603 5.126 1.00 0.00 C ATOM 65 CE LYS A 5 14.326 2.655 6.221 1.00 0.00 C ATOM 66 NZ LYS A 5 13.205 2.237 7.111 1.00 0.00 N ATOM 0 H LYS A 5 13.285 4.166 2.654 1.00 0.00 H new ATOM 0 HA LYS A 5 11.055 5.539 4.027 1.00 0.00 H new ATOM 0 HB2 LYS A 5 14.044 6.115 4.093 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.812 6.891 5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.959 5.292 6.454 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.338 4.690 6.171 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.119 3.109 4.510 1.00 0.00 H new ATOM 0 HD3 LYS A 5 14.713 3.836 4.475 1.00 0.00 H new ATOM 0 HE2 LYS A 5 14.777 1.772 5.769 1.00 0.00 H new ATOM 0 HE3 LYS A 5 15.100 3.138 6.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.554 1.552 7.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.823 3.070 7.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 12.454 1.797 6.541 1.00 0.00 H new ATOM 80 N SER A 6 11.417 6.321 1.298 1.00 0.00 N ATOM 81 CA SER A 6 11.313 7.257 0.178 1.00 0.00 C ATOM 82 C SER A 6 9.862 7.425 -0.267 1.00 0.00 C ATOM 83 O SER A 6 8.950 6.834 0.316 1.00 0.00 O ATOM 84 CB SER A 6 12.167 6.775 -1.000 1.00 0.00 C ATOM 85 OG SER A 6 11.742 5.503 -1.460 1.00 0.00 O ATOM 0 H SER A 6 11.022 5.399 1.112 1.00 0.00 H new ATOM 0 HA SER A 6 11.682 8.225 0.516 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.107 7.497 -1.814 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.213 6.723 -0.696 1.00 0.00 H new ATOM 0 HG SER A 6 10.920 5.603 -1.984 1.00 0.00 H new ATOM 91 N ILE A 7 9.656 8.235 -1.306 1.00 0.00 N ATOM 92 CA ILE A 7 8.319 8.483 -1.836 1.00 0.00 C ATOM 93 C ILE A 7 8.345 8.548 -3.364 1.00 0.00 C ATOM 94 O ILE A 7 8.943 9.458 -3.942 1.00 0.00 O ATOM 95 CB ILE A 7 7.717 9.804 -1.291 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.657 9.797 0.242 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.327 10.038 -1.869 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.998 10.013 0.912 1.00 0.00 C ATOM 0 H ILE A 7 10.401 8.730 -1.796 1.00 0.00 H new ATOM 0 HA ILE A 7 7.694 7.652 -1.510 1.00 0.00 H new ATOM 0 HB ILE A 7 8.370 10.619 -1.602 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.968 10.575 0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.245 8.844 0.575 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.921 10.970 -1.475 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.391 10.101 -2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.673 9.211 -1.591 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.871 9.995 1.994 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.685 9.221 0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.404 10.979 0.611 1.00 0.00 H new ATOM 110 N PRO A 8 7.686 7.586 -4.040 1.00 0.00 N ATOM 111 CA PRO A 8 6.963 6.486 -3.386 1.00 0.00 C ATOM 112 C PRO A 8 7.911 5.484 -2.722 1.00 0.00 C ATOM 113 O PRO A 8 8.964 5.157 -3.273 1.00 0.00 O ATOM 114 CB PRO A 8 6.196 5.812 -4.536 1.00 0.00 C ATOM 115 CG PRO A 8 6.316 6.741 -5.699 1.00 0.00 C ATOM 116 CD PRO A 8 7.601 7.489 -5.500 1.00 0.00 C ATOM 0 HA PRO A 8 6.318 6.849 -2.586 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.619 4.835 -4.770 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.151 5.651 -4.269 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.327 6.190 -6.639 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.469 7.425 -5.741 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.452 6.954 -5.922 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.576 8.471 -5.972 1.00 0.00 H new ATOM 124 N PRO A 9 7.550 4.981 -1.524 1.00 0.00 N ATOM 125 CA PRO A 9 8.374 4.010 -0.787 1.00 0.00 C ATOM 126 C PRO A 9 8.559 2.706 -1.554 1.00 0.00 C ATOM 127 O PRO A 9 7.600 2.160 -2.103 1.00 0.00 O ATOM 128 CB PRO A 9 7.576 3.751 0.496 1.00 0.00 C ATOM 129 CG PRO A 9 6.185 4.174 0.176 1.00 0.00 C ATOM 130 CD PRO A 9 6.315 5.312 -0.794 1.00 0.00 C ATOM 0 HA PRO A 9 9.380 4.392 -0.612 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.614 2.699 0.779 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.979 4.321 1.333 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.617 3.352 -0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.655 4.486 1.076 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.455 5.374 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.392 6.272 -0.283 1.00 0.00 H new ATOM 138 N ILE A 10 9.792 2.204 -1.580 1.00 0.00 N ATOM 139 CA ILE A 10 10.087 0.954 -2.273 1.00 0.00 C ATOM 140 C ILE A 10 9.661 -0.233 -1.416 1.00 0.00 C ATOM 141 O ILE A 10 10.388 -0.650 -0.512 1.00 0.00 O ATOM 142 CB ILE A 10 11.589 0.818 -2.612 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.122 2.106 -3.246 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.816 -0.367 -3.542 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.380 2.519 -4.495 1.00 0.00 C ATOM 0 H ILE A 10 10.597 2.641 -1.132 1.00 0.00 H new ATOM 0 HA ILE A 10 9.527 0.965 -3.208 1.00 0.00 H new ATOM 0 HB ILE A 10 12.135 0.644 -1.685 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.062 2.912 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.176 1.972 -3.488 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.878 -0.451 -3.772 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.477 -1.282 -3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.255 -0.218 -4.465 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.813 3.439 -4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.461 1.731 -5.244 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.330 2.686 -4.256 1.00 0.00 H new ATOM 157 N CYS A 11 8.473 -0.762 -1.693 1.00 0.00 N ATOM 158 CA CYS A 11 7.949 -1.891 -0.934 1.00 0.00 C ATOM 159 C CYS A 11 8.379 -3.221 -1.555 1.00 0.00 C ATOM 160 O CYS A 11 7.970 -3.563 -2.666 1.00 0.00 O ATOM 161 CB CYS A 11 6.426 -1.798 -0.834 1.00 0.00 C ATOM 162 SG CYS A 11 5.831 -0.242 -0.086 1.00 0.00 S ATOM 0 H CYS A 11 7.858 -0.428 -2.435 1.00 0.00 H new ATOM 0 HA CYS A 11 8.365 -1.851 0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.999 -1.897 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.058 -2.638 -0.245 1.00 0.00 H new ATOM 167 N PHE A 12 9.210 -3.961 -0.818 1.00 0.00 N ATOM 168 CA PHE A 12 9.716 -5.257 -1.267 1.00 0.00 C ATOM 169 C PHE A 12 8.843 -6.395 -0.743 1.00 0.00 C ATOM 170 O PHE A 12 8.303 -6.313 0.363 1.00 0.00 O ATOM 171 CB PHE A 12 11.154 -5.487 -0.783 1.00 0.00 C ATOM 172 CG PHE A 12 12.125 -4.392 -1.134 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.136 -3.201 -0.425 1.00 0.00 C ATOM 174 CD2 PHE A 12 13.030 -4.559 -2.169 1.00 0.00 C ATOM 175 CE1 PHE A 12 13.029 -2.199 -0.744 1.00 0.00 C ATOM 176 CE2 PHE A 12 13.926 -3.558 -2.493 1.00 0.00 C ATOM 177 CZ PHE A 12 13.926 -2.376 -1.779 1.00 0.00 C ATOM 0 H PHE A 12 9.549 -3.680 0.102 1.00 0.00 H new ATOM 0 HA PHE A 12 9.694 -5.247 -2.357 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.142 -5.608 0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.518 -6.424 -1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.438 -3.056 0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.036 -5.482 -2.729 1.00 0.00 H new ATOM 0 HE1 PHE A 12 13.027 -1.276 -0.184 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.625 -3.700 -3.304 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.626 -1.592 -2.029 1.00 0.00 H new ATOM 187 N PRO A 13 8.717 -7.488 -1.522 1.00 0.00 N ATOM 188 CA PRO A 13 7.931 -8.664 -1.126 1.00 0.00 C ATOM 189 C PRO A 13 8.381 -9.226 0.224 1.00 0.00 C ATOM 190 O PRO A 13 7.561 -9.694 1.016 1.00 0.00 O ATOM 191 CB PRO A 13 8.200 -9.684 -2.244 1.00 0.00 C ATOM 192 CG PRO A 13 9.393 -9.168 -2.976 1.00 0.00 C ATOM 193 CD PRO A 13 9.350 -7.675 -2.837 1.00 0.00 C ATOM 0 HA PRO A 13 6.875 -8.422 -1.006 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.390 -10.675 -1.833 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.341 -9.774 -2.908 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.314 -9.573 -2.556 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.365 -9.463 -4.025 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.347 -7.237 -2.872 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.770 -7.211 -3.635 1.00 0.00 H new ATOM 201 N ASP A 14 9.692 -9.170 0.477 1.00 0.00 N ATOM 202 CA ASP A 14 10.268 -9.667 1.728 1.00 0.00 C ATOM 203 C ASP A 14 10.061 -8.671 2.878 1.00 0.00 C ATOM 204 O ASP A 14 10.791 -8.769 3.889 1.00 0.00 O ATOM 205 CB ASP A 14 11.764 -9.950 1.536 1.00 0.00 C ATOM 206 CG ASP A 14 12.028 -11.076 0.551 1.00 0.00 C ATOM 207 OD1 ASP A 14 11.671 -10.924 -0.638 1.00 0.00 O ATOM 208 OD2 ASP A 14 12.590 -12.109 0.969 1.00 0.00 O ATOM 209 OXT ASP A 14 9.165 -7.807 2.766 1.00 0.00 O ATOM 0 H ASP A 14 10.377 -8.783 -0.172 1.00 0.00 H new ATOM 0 HA ASP A 14 9.754 -10.591 1.993 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.259 -9.044 1.186 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.208 -10.204 2.499 1.00 0.00 H new TER 214 ASP A 14