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 116:sc= 1.8 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.809 USER MOD Single : A 1 GLY N :NH3+ -165:sc= 0.651 (180deg=0.474) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.966 -7.332 3.239 1.00 0.00 N ATOM 2 CA GLY A 1 5.492 -6.010 2.739 1.00 0.00 C ATOM 3 C GLY A 1 6.367 -4.856 3.201 1.00 0.00 C ATOM 4 O GLY A 1 5.860 -3.861 3.724 1.00 0.00 O ATOM 0 H1 GLY A 1 5.502 -8.093 2.702 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.997 -7.400 3.117 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.730 -7.427 4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.467 -6.027 1.649 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.470 -5.843 3.079 1.00 0.00 H new ATOM 10 N ARG A 2 7.680 -4.985 3.003 1.00 0.00 N ATOM 11 CA ARG A 2 8.627 -3.943 3.396 1.00 0.00 C ATOM 12 C ARG A 2 8.584 -2.787 2.406 1.00 0.00 C ATOM 13 O ARG A 2 8.133 -2.953 1.276 1.00 0.00 O ATOM 14 CB ARG A 2 10.050 -4.506 3.492 1.00 0.00 C ATOM 15 CG ARG A 2 10.611 -4.985 2.162 1.00 0.00 C ATOM 16 CD ARG A 2 11.964 -5.660 2.329 1.00 0.00 C ATOM 17 NE ARG A 2 12.993 -4.743 2.811 1.00 0.00 N ATOM 18 CZ ARG A 2 14.274 -5.080 2.989 1.00 0.00 C ATOM 19 NH1 ARG A 2 14.692 -6.316 2.725 1.00 0.00 N ATOM 20 NH2 ARG A 2 15.141 -4.176 3.433 1.00 0.00 N ATOM 0 H ARG A 2 8.111 -5.803 2.572 1.00 0.00 H new ATOM 0 HA ARG A 2 8.337 -3.574 4.380 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.708 -3.738 3.898 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.056 -5.336 4.198 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.911 -5.683 1.703 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.709 -4.138 1.483 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.867 -6.491 3.027 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.276 -6.081 1.373 1.00 0.00 H new ATOM 0 HE ARG A 2 12.717 -3.785 3.025 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.033 -7.015 2.384 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.672 -6.564 2.864 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.828 -3.227 3.637 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.119 -4.431 3.569 1.00 0.00 H new ATOM 34 N CYS A 3 9.052 -1.620 2.840 1.00 0.00 N ATOM 35 CA CYS A 3 9.066 -0.425 1.990 1.00 0.00 C ATOM 36 C CYS A 3 10.157 0.554 2.431 1.00 0.00 C ATOM 37 O CYS A 3 10.359 0.774 3.627 1.00 0.00 O ATOM 38 CB CYS A 3 7.701 0.281 2.021 1.00 0.00 C ATOM 39 SG CYS A 3 6.279 -0.785 1.592 1.00 0.00 S ATOM 0 H CYS A 3 9.428 -1.473 3.777 1.00 0.00 H new ATOM 0 HA CYS A 3 9.278 -0.751 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.542 0.691 3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.727 1.124 1.330 1.00 0.00 H new ATOM 44 N THR A 4 10.854 1.141 1.453 1.00 0.00 N ATOM 45 CA THR A 4 11.924 2.103 1.731 1.00 0.00 C ATOM 46 C THR A 4 11.366 3.381 2.357 1.00 0.00 C ATOM 47 O THR A 4 10.171 3.665 2.249 1.00 0.00 O ATOM 48 CB THR A 4 12.709 2.486 0.455 1.00 0.00 C ATOM 49 OG1 THR A 4 11.861 3.204 -0.445 1.00 0.00 O ATOM 50 CG2 THR A 4 13.264 1.256 -0.249 1.00 0.00 C ATOM 0 H THR A 4 10.696 0.966 0.461 1.00 0.00 H new ATOM 0 HA THR A 4 12.601 1.610 2.429 1.00 0.00 H new ATOM 0 HB THR A 4 13.546 3.115 0.758 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.203 4.115 -0.561 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.810 1.563 -1.141 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.938 0.725 0.424 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.443 0.598 -0.534 1.00 0.00 H new ATOM 58 N LYS A 5 12.239 4.154 3.008 1.00 0.00 N ATOM 59 CA LYS A 5 11.829 5.409 3.648 1.00 0.00 C ATOM 60 C LYS A 5 11.749 6.571 2.640 1.00 0.00 C ATOM 61 O LYS A 5 11.884 7.737 3.021 1.00 0.00 O ATOM 62 CB LYS A 5 12.787 5.769 4.801 1.00 0.00 C ATOM 63 CG LYS A 5 14.124 6.377 4.370 1.00 0.00 C ATOM 64 CD LYS A 5 14.973 5.417 3.547 1.00 0.00 C ATOM 65 CE LYS A 5 15.336 4.165 4.335 1.00 0.00 C ATOM 66 NZ LYS A 5 16.126 3.203 3.517 1.00 0.00 N ATOM 0 H LYS A 5 13.230 3.935 3.106 1.00 0.00 H new ATOM 0 HA LYS A 5 10.829 5.253 4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.283 6.472 5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.986 4.868 5.382 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.936 7.279 3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.682 6.680 5.256 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.431 5.134 2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 5 15.884 5.921 3.226 1.00 0.00 H new ATOM 0 HE2 LYS A 5 15.909 4.446 5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.425 3.680 4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 16.353 2.365 4.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 15.570 2.915 2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.008 3.657 3.203 1.00 0.00 H new ATOM 80 N SER A 6 11.513 6.257 1.361 1.00 0.00 N ATOM 81 CA SER A 6 11.404 7.281 0.323 1.00 0.00 C ATOM 82 C SER A 6 9.949 7.477 -0.100 1.00 0.00 C ATOM 83 O SER A 6 9.041 6.852 0.454 1.00 0.00 O ATOM 84 CB SER A 6 12.257 6.902 -0.892 1.00 0.00 C ATOM 85 OG SER A 6 11.807 5.694 -1.482 1.00 0.00 O ATOM 0 H SER A 6 11.394 5.302 1.023 1.00 0.00 H new ATOM 0 HA SER A 6 11.772 8.220 0.736 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.221 7.704 -1.629 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.298 6.795 -0.588 1.00 0.00 H new ATOM 0 HG SER A 6 12.369 5.478 -2.255 1.00 0.00 H new ATOM 91 N ILE A 7 9.736 8.345 -1.089 1.00 0.00 N ATOM 92 CA ILE A 7 8.393 8.622 -1.595 1.00 0.00 C ATOM 93 C ILE A 7 8.413 8.796 -3.115 1.00 0.00 C ATOM 94 O ILE A 7 9.014 9.742 -3.628 1.00 0.00 O ATOM 95 CB ILE A 7 7.783 9.897 -0.958 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.724 9.785 0.571 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.391 10.161 -1.519 1.00 0.00 C ATOM 98 CD1 ILE A 7 9.063 9.975 1.254 1.00 0.00 C ATOM 0 H ILE A 7 10.477 8.868 -1.555 1.00 0.00 H new ATOM 0 HA ILE A 7 7.775 7.766 -1.324 1.00 0.00 H new ATOM 0 HB ILE A 7 8.432 10.736 -1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.024 10.528 0.953 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.327 8.806 0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.978 11.060 -1.061 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.454 10.300 -2.598 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.743 9.312 -1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.938 9.881 2.333 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.762 9.216 0.903 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.454 10.965 1.019 1.00 0.00 H new ATOM 110 N PRO A 8 7.746 7.889 -3.859 1.00 0.00 N ATOM 111 CA PRO A 8 7.018 6.746 -3.290 1.00 0.00 C ATOM 112 C PRO A 8 7.962 5.686 -2.717 1.00 0.00 C ATOM 113 O PRO A 8 9.005 5.393 -3.306 1.00 0.00 O ATOM 114 CB PRO A 8 6.236 6.170 -4.482 1.00 0.00 C ATOM 115 CG PRO A 8 6.371 7.175 -5.579 1.00 0.00 C ATOM 116 CD PRO A 8 7.658 7.901 -5.324 1.00 0.00 C ATOM 0 HA PRO A 8 6.382 7.051 -2.459 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.640 5.204 -4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.189 6.011 -4.223 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.385 6.688 -6.554 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.528 7.866 -5.580 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.507 7.396 -5.785 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.637 8.916 -5.721 1.00 0.00 H new ATOM 124 N PRO A 9 7.609 5.095 -1.557 1.00 0.00 N ATOM 125 CA PRO A 9 8.430 4.062 -0.908 1.00 0.00 C ATOM 126 C PRO A 9 8.574 2.808 -1.764 1.00 0.00 C ATOM 127 O PRO A 9 7.583 2.278 -2.271 1.00 0.00 O ATOM 128 CB PRO A 9 7.656 3.726 0.373 1.00 0.00 C ATOM 129 CG PRO A 9 6.265 4.194 0.120 1.00 0.00 C ATOM 130 CD PRO A 9 6.384 5.383 -0.789 1.00 0.00 C ATOM 0 HA PRO A 9 9.445 4.417 -0.732 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.681 2.656 0.579 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.089 4.227 1.238 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.668 3.408 -0.342 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.769 4.464 1.052 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.515 5.482 -1.439 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.470 6.313 -0.227 1.00 0.00 H new ATOM 138 N ILE A 10 9.807 2.324 -1.904 1.00 0.00 N ATOM 139 CA ILE A 10 10.063 1.117 -2.679 1.00 0.00 C ATOM 140 C ILE A 10 9.719 -0.102 -1.832 1.00 0.00 C ATOM 141 O ILE A 10 10.467 -0.468 -0.926 1.00 0.00 O ATOM 142 CB ILE A 10 11.537 1.015 -3.139 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.033 2.358 -3.688 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.688 -0.076 -4.191 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.180 2.910 -4.807 1.00 0.00 C ATOM 0 H ILE A 10 10.638 2.748 -1.492 1.00 0.00 H new ATOM 0 HA ILE A 10 9.440 1.159 -3.573 1.00 0.00 H new ATOM 0 HB ILE A 10 12.147 0.755 -2.274 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.064 3.083 -2.875 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.055 2.238 -4.047 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.730 -0.137 -4.505 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.380 -1.033 -3.770 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.062 0.160 -5.052 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.593 3.861 -5.144 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.169 2.205 -5.638 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.162 3.063 -4.447 1.00 0.00 H new ATOM 157 N CYS A 11 8.569 -0.707 -2.108 1.00 0.00 N ATOM 158 CA CYS A 11 8.120 -1.862 -1.344 1.00 0.00 C ATOM 159 C CYS A 11 8.629 -3.176 -1.934 1.00 0.00 C ATOM 160 O CYS A 11 8.577 -3.392 -3.146 1.00 0.00 O ATOM 161 CB CYS A 11 6.596 -1.866 -1.237 1.00 0.00 C ATOM 162 SG CYS A 11 5.919 -0.408 -0.372 1.00 0.00 S ATOM 0 H CYS A 11 7.934 -0.418 -2.852 1.00 0.00 H new ATOM 0 HA CYS A 11 8.544 -1.779 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.170 -1.913 -2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.279 -2.768 -0.713 1.00 0.00 H new ATOM 167 N PHE A 12 9.124 -4.046 -1.051 1.00 0.00 N ATOM 168 CA PHE A 12 9.655 -5.349 -1.448 1.00 0.00 C ATOM 169 C PHE A 12 8.909 -6.485 -0.743 1.00 0.00 C ATOM 170 O PHE A 12 8.339 -6.295 0.337 1.00 0.00 O ATOM 171 CB PHE A 12 11.150 -5.456 -1.121 1.00 0.00 C ATOM 172 CG PHE A 12 12.010 -4.401 -1.758 1.00 0.00 C ATOM 173 CD1 PHE A 12 11.957 -3.086 -1.325 1.00 0.00 C ATOM 174 CD2 PHE A 12 12.877 -4.728 -2.788 1.00 0.00 C ATOM 175 CE1 PHE A 12 12.753 -2.118 -1.906 1.00 0.00 C ATOM 176 CE2 PHE A 12 13.674 -3.764 -3.374 1.00 0.00 C ATOM 177 CZ PHE A 12 13.612 -2.458 -2.932 1.00 0.00 C ATOM 0 H PHE A 12 9.167 -3.868 -0.048 1.00 0.00 H new ATOM 0 HA PHE A 12 9.514 -5.440 -2.525 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.276 -5.404 -0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.508 -6.436 -1.437 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.286 -2.815 -0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.930 -5.749 -3.137 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.703 -1.097 -1.558 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.345 -4.032 -4.177 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.235 -1.703 -3.388 1.00 0.00 H new ATOM 187 N PRO A 13 8.923 -7.692 -1.348 1.00 0.00 N ATOM 188 CA PRO A 13 8.268 -8.887 -0.788 1.00 0.00 C ATOM 189 C PRO A 13 8.736 -9.209 0.631 1.00 0.00 C ATOM 190 O PRO A 13 7.996 -9.803 1.417 1.00 0.00 O ATOM 191 CB PRO A 13 8.686 -10.019 -1.737 1.00 0.00 C ATOM 192 CG PRO A 13 9.817 -9.473 -2.542 1.00 0.00 C ATOM 193 CD PRO A 13 9.594 -7.993 -2.623 1.00 0.00 C ATOM 0 HA PRO A 13 7.190 -8.743 -0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.993 -10.904 -1.180 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.857 -10.318 -2.379 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.774 -9.698 -2.071 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.838 -9.919 -3.536 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.532 -7.448 -2.724 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.975 -7.724 -3.479 1.00 0.00 H new ATOM 201 N ASP A 14 9.973 -8.824 0.943 1.00 0.00 N ATOM 202 CA ASP A 14 10.561 -9.078 2.257 1.00 0.00 C ATOM 203 C ASP A 14 9.998 -8.133 3.327 1.00 0.00 C ATOM 204 O ASP A 14 10.608 -8.036 4.414 1.00 0.00 O ATOM 205 CB ASP A 14 12.081 -8.921 2.166 1.00 0.00 C ATOM 206 CG ASP A 14 12.725 -9.976 1.285 1.00 0.00 C ATOM 207 OD1 ASP A 14 12.638 -11.174 1.630 1.00 0.00 O ATOM 208 OD2 ASP A 14 13.313 -9.604 0.247 1.00 0.00 O ATOM 209 OXT ASP A 14 8.947 -7.507 3.076 1.00 0.00 O ATOM 0 H ASP A 14 10.591 -8.331 0.298 1.00 0.00 H new ATOM 0 HA ASP A 14 10.306 -10.095 2.555 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.318 -7.932 1.774 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.509 -8.978 3.167 1.00 0.00 H new TER 214 ASP A 14