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 Set 1.1: A 4 THR OG1 : rot 119:sc= 1.56 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.468 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -152:sc= -1.98! (180deg=-3.35!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.298 -6.661 3.125 1.00 0.00 N ATOM 2 CA GLY A 1 6.417 -6.141 2.291 1.00 0.00 C ATOM 3 C GLY A 1 7.109 -4.945 2.921 1.00 0.00 C ATOM 4 O GLY A 1 6.449 -4.017 3.394 1.00 0.00 O ATOM 0 H1 GLY A 1 4.860 -7.476 2.650 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.664 -6.957 4.052 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.587 -5.914 3.256 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.146 -6.935 2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.034 -5.859 1.310 1.00 0.00 H new ATOM 10 N ARG A 2 8.442 -4.967 2.923 1.00 0.00 N ATOM 11 CA ARG A 2 9.230 -3.874 3.498 1.00 0.00 C ATOM 12 C ARG A 2 9.283 -2.684 2.544 1.00 0.00 C ATOM 13 O ARG A 2 9.592 -2.841 1.371 1.00 0.00 O ATOM 14 CB ARG A 2 10.654 -4.342 3.821 1.00 0.00 C ATOM 15 CG ARG A 2 11.460 -4.760 2.600 1.00 0.00 C ATOM 16 CD ARG A 2 12.913 -5.009 2.958 1.00 0.00 C ATOM 17 NE ARG A 2 13.686 -5.514 1.823 1.00 0.00 N ATOM 18 CZ ARG A 2 14.992 -5.784 1.867 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.683 -5.601 2.990 1.00 0.00 N ATOM 20 NH2 ARG A 2 15.611 -6.240 0.783 1.00 0.00 N ATOM 0 H ARG A 2 8.999 -5.728 2.534 1.00 0.00 H new ATOM 0 HA ARG A 2 8.743 -3.563 4.422 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.182 -3.538 4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.601 -5.182 4.514 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.029 -5.664 2.169 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.399 -3.983 1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.361 -4.082 3.316 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.965 -5.725 3.778 1.00 0.00 H new ATOM 0 HE ARG A 2 13.195 -5.670 0.942 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.214 -5.252 3.826 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.681 -5.810 3.014 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.088 -6.383 -0.081 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.609 -6.447 0.815 1.00 0.00 H new ATOM 34 N CYS A 3 8.988 -1.495 3.056 1.00 0.00 N ATOM 35 CA CYS A 3 9.008 -0.282 2.235 1.00 0.00 C ATOM 36 C CYS A 3 10.123 0.662 2.683 1.00 0.00 C ATOM 37 O CYS A 3 10.349 0.840 3.882 1.00 0.00 O ATOM 38 CB CYS A 3 7.655 0.434 2.301 1.00 0.00 C ATOM 39 SG CYS A 3 6.229 -0.612 1.839 1.00 0.00 S ATOM 0 H CYS A 3 8.733 -1.341 4.031 1.00 0.00 H new ATOM 0 HA CYS A 3 9.200 -0.578 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.504 0.808 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.683 1.302 1.642 1.00 0.00 H new ATOM 44 N THR A 4 10.818 1.264 1.713 1.00 0.00 N ATOM 45 CA THR A 4 11.913 2.191 2.014 1.00 0.00 C ATOM 46 C THR A 4 11.396 3.471 2.678 1.00 0.00 C ATOM 47 O THR A 4 10.205 3.597 2.969 1.00 0.00 O ATOM 48 CB THR A 4 12.712 2.573 0.748 1.00 0.00 C ATOM 49 OG1 THR A 4 11.872 3.280 -0.171 1.00 0.00 O ATOM 50 CG2 THR A 4 13.286 1.340 0.066 1.00 0.00 C ATOM 0 H THR A 4 10.643 1.127 0.717 1.00 0.00 H new ATOM 0 HA THR A 4 12.574 1.666 2.703 1.00 0.00 H new ATOM 0 HB THR A 4 13.538 3.214 1.056 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.237 4.176 -0.325 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.843 1.641 -0.821 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.953 0.821 0.754 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.474 0.673 -0.224 1.00 0.00 H new ATOM 58 N LYS A 5 12.305 4.420 2.912 1.00 0.00 N ATOM 59 CA LYS A 5 11.954 5.690 3.539 1.00 0.00 C ATOM 60 C LYS A 5 11.887 6.804 2.498 1.00 0.00 C ATOM 61 O LYS A 5 12.375 7.915 2.720 1.00 0.00 O ATOM 62 CB LYS A 5 12.962 6.046 4.642 1.00 0.00 C ATOM 63 CG LYS A 5 12.957 5.082 5.824 1.00 0.00 C ATOM 64 CD LYS A 5 13.459 3.689 5.450 1.00 0.00 C ATOM 65 CE LYS A 5 14.982 3.608 5.415 1.00 0.00 C ATOM 66 NZ LYS A 5 15.590 4.515 4.400 1.00 0.00 N ATOM 0 H LYS A 5 13.293 4.329 2.674 1.00 0.00 H new ATOM 0 HA LYS A 5 10.969 5.584 3.994 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.963 6.070 4.211 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.747 7.051 5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.581 5.487 6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.945 5.005 6.220 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.076 2.963 6.167 1.00 0.00 H new ATOM 0 HD3 LYS A 5 13.061 3.413 4.474 1.00 0.00 H new ATOM 0 HE2 LYS A 5 15.376 3.858 6.400 1.00 0.00 H new ATOM 0 HE3 LYS A 5 15.281 2.582 5.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 16.495 4.118 4.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.945 4.611 3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 15.754 5.450 4.824 1.00 0.00 H new ATOM 80 N SER A 6 11.274 6.492 1.360 1.00 0.00 N ATOM 81 CA SER A 6 11.131 7.453 0.268 1.00 0.00 C ATOM 82 C SER A 6 9.688 7.503 -0.231 1.00 0.00 C ATOM 83 O SER A 6 8.817 6.801 0.287 1.00 0.00 O ATOM 84 CB SER A 6 12.069 7.090 -0.887 1.00 0.00 C ATOM 85 OG SER A 6 11.775 5.803 -1.405 1.00 0.00 O ATOM 0 H SER A 6 10.866 5.577 1.168 1.00 0.00 H new ATOM 0 HA SER A 6 11.399 8.438 0.650 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.978 7.833 -1.679 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.102 7.118 -0.541 1.00 0.00 H new ATOM 0 HG SER A 6 12.388 5.599 -2.142 1.00 0.00 H new ATOM 91 N ILE A 7 9.445 8.336 -1.243 1.00 0.00 N ATOM 92 CA ILE A 7 8.111 8.477 -1.818 1.00 0.00 C ATOM 93 C ILE A 7 8.191 8.612 -3.340 1.00 0.00 C ATOM 94 O ILE A 7 8.749 9.584 -3.854 1.00 0.00 O ATOM 95 CB ILE A 7 7.356 9.705 -1.247 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.209 9.609 0.278 1.00 0.00 C ATOM 97 CG2 ILE A 7 5.985 9.837 -1.898 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.482 9.916 1.040 1.00 0.00 C ATOM 0 H ILE A 7 10.156 8.923 -1.680 1.00 0.00 H new ATOM 0 HA ILE A 7 7.560 7.576 -1.551 1.00 0.00 H new ATOM 0 HB ILE A 7 7.945 10.593 -1.476 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.429 10.298 0.602 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.875 8.604 0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.468 10.704 -1.486 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.104 9.963 -2.974 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.400 8.939 -1.700 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.296 9.827 2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.260 9.211 0.747 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.807 10.931 0.812 1.00 0.00 H new ATOM 110 N PRO A 8 7.626 7.639 -4.084 1.00 0.00 N ATOM 111 CA PRO A 8 6.954 6.467 -3.507 1.00 0.00 C ATOM 112 C PRO A 8 7.942 5.494 -2.858 1.00 0.00 C ATOM 113 O PRO A 8 9.002 5.209 -3.420 1.00 0.00 O ATOM 114 CB PRO A 8 6.267 5.802 -4.712 1.00 0.00 C ATOM 115 CG PRO A 8 6.381 6.781 -5.835 1.00 0.00 C ATOM 116 CD PRO A 8 7.604 7.601 -5.550 1.00 0.00 C ATOM 0 HA PRO A 8 6.262 6.752 -2.714 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.749 4.858 -4.965 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.223 5.578 -4.493 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.471 6.267 -6.792 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.494 7.412 -5.894 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.505 7.142 -5.958 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.532 8.600 -5.981 1.00 0.00 H new ATOM 124 N PRO A 9 7.605 4.964 -1.663 1.00 0.00 N ATOM 125 CA PRO A 9 8.466 4.014 -0.941 1.00 0.00 C ATOM 126 C PRO A 9 8.659 2.712 -1.713 1.00 0.00 C ATOM 127 O PRO A 9 7.699 2.153 -2.247 1.00 0.00 O ATOM 128 CB PRO A 9 7.699 3.737 0.357 1.00 0.00 C ATOM 129 CG PRO A 9 6.289 4.114 0.062 1.00 0.00 C ATOM 130 CD PRO A 9 6.360 5.243 -0.926 1.00 0.00 C ATOM 0 HA PRO A 9 9.466 4.419 -0.785 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.775 2.688 0.644 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.099 4.323 1.184 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.737 3.269 -0.350 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.769 4.422 0.969 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.494 5.255 -1.588 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.394 6.212 -0.429 1.00 0.00 H new ATOM 138 N ILE A 10 9.897 2.223 -1.754 1.00 0.00 N ATOM 139 CA ILE A 10 10.194 0.975 -2.448 1.00 0.00 C ATOM 140 C ILE A 10 9.775 -0.203 -1.575 1.00 0.00 C ATOM 141 O ILE A 10 10.502 -0.599 -0.662 1.00 0.00 O ATOM 142 CB ILE A 10 11.696 0.843 -2.794 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.208 2.111 -3.486 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.935 -0.378 -3.672 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.457 2.463 -4.751 1.00 0.00 C ATOM 0 H ILE A 10 10.704 2.669 -1.318 1.00 0.00 H new ATOM 0 HA ILE A 10 9.635 0.977 -3.384 1.00 0.00 H new ATOM 0 HB ILE A 10 12.251 0.715 -1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.139 2.947 -2.789 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.263 1.982 -3.725 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.997 -0.456 -3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.613 -1.275 -3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.366 -0.278 -4.596 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.877 3.371 -5.183 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.547 1.646 -5.467 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.405 2.626 -4.516 1.00 0.00 H new ATOM 157 N CYS A 11 8.587 -0.740 -1.843 1.00 0.00 N ATOM 158 CA CYS A 11 8.064 -1.854 -1.062 1.00 0.00 C ATOM 159 C CYS A 11 8.484 -3.203 -1.645 1.00 0.00 C ATOM 160 O CYS A 11 8.062 -3.584 -2.739 1.00 0.00 O ATOM 161 CB CYS A 11 6.541 -1.761 -0.963 1.00 0.00 C ATOM 162 SG CYS A 11 5.944 -0.245 -0.139 1.00 0.00 S ATOM 0 H CYS A 11 7.972 -0.422 -2.592 1.00 0.00 H new ATOM 0 HA CYS A 11 8.490 -1.786 -0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.118 -1.808 -1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.168 -2.629 -0.419 1.00 0.00 H new ATOM 167 N PHE A 12 9.311 -3.921 -0.887 1.00 0.00 N ATOM 168 CA PHE A 12 9.800 -5.238 -1.280 1.00 0.00 C ATOM 169 C PHE A 12 8.851 -6.326 -0.779 1.00 0.00 C ATOM 170 O PHE A 12 8.263 -6.195 0.299 1.00 0.00 O ATOM 171 CB PHE A 12 11.207 -5.492 -0.723 1.00 0.00 C ATOM 172 CG PHE A 12 12.230 -4.458 -1.115 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.174 -3.171 -0.601 1.00 0.00 C ATOM 174 CD2 PHE A 12 13.255 -4.780 -1.989 1.00 0.00 C ATOM 175 CE1 PHE A 12 13.117 -2.227 -0.954 1.00 0.00 C ATOM 176 CE2 PHE A 12 14.201 -3.839 -2.346 1.00 0.00 C ATOM 177 CZ PHE A 12 14.132 -2.560 -1.829 1.00 0.00 C ATOM 0 H PHE A 12 9.660 -3.604 0.017 1.00 0.00 H new ATOM 0 HA PHE A 12 9.844 -5.267 -2.369 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.151 -5.535 0.365 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.548 -6.470 -1.064 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.383 -2.904 0.084 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.315 -5.778 -2.396 1.00 0.00 H new ATOM 0 HE1 PHE A 12 13.061 -1.229 -0.546 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.995 -4.103 -3.029 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.870 -1.822 -2.108 1.00 0.00 H new ATOM 187 N PRO A 13 8.698 -7.421 -1.551 1.00 0.00 N ATOM 188 CA PRO A 13 7.822 -8.547 -1.192 1.00 0.00 C ATOM 189 C PRO A 13 8.067 -9.069 0.226 1.00 0.00 C ATOM 190 O PRO A 13 7.131 -9.501 0.901 1.00 0.00 O ATOM 191 CB PRO A 13 8.164 -9.630 -2.229 1.00 0.00 C ATOM 192 CG PRO A 13 9.400 -9.153 -2.919 1.00 0.00 C ATOM 193 CD PRO A 13 9.372 -7.656 -2.834 1.00 0.00 C ATOM 0 HA PRO A 13 6.774 -8.247 -1.201 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.331 -10.594 -1.748 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.347 -9.765 -2.938 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.293 -9.554 -2.440 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.419 -9.484 -3.957 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.375 -7.230 -2.849 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.825 -7.213 -3.666 1.00 0.00 H new ATOM 201 N ASP A 14 9.324 -9.029 0.673 1.00 0.00 N ATOM 202 CA ASP A 14 9.679 -9.502 2.009 1.00 0.00 C ATOM 203 C ASP A 14 9.273 -8.482 3.074 1.00 0.00 C ATOM 204 O ASP A 14 8.253 -8.716 3.755 1.00 0.00 O ATOM 205 CB ASP A 14 11.185 -9.781 2.092 1.00 0.00 C ATOM 206 CG ASP A 14 11.610 -10.296 3.456 1.00 0.00 C ATOM 207 OD1 ASP A 14 11.137 -11.381 3.857 1.00 0.00 O ATOM 208 OD2 ASP A 14 12.413 -9.612 4.124 1.00 0.00 O ATOM 209 OXT ASP A 14 9.976 -7.460 3.219 1.00 0.00 O ATOM 0 H ASP A 14 10.111 -8.674 0.129 1.00 0.00 H new ATOM 0 HA ASP A 14 9.137 -10.429 2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.458 -10.512 1.331 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.733 -8.866 1.866 1.00 0.00 H new TER 214 ASP A 14