USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 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 104:sc= 1.39 USER MOD Set 1.2: A 6 SER OG : rot 72:sc= -0.203 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0953 (180deg=-0.0953) USER MOD Single : A 5 LYS NZ :NH3+ -169:sc= -0.0107 (180deg=-0.166) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.214 0.869 8.128 1.00 0.00 N ATOM 2 CA GLY A 1 10.983 2.048 8.512 1.00 0.00 C ATOM 3 C GLY A 1 11.978 2.504 7.452 1.00 0.00 C ATOM 4 O GLY A 1 12.179 3.706 7.266 1.00 0.00 O ATOM 0 H2 GLY A 1 9.559 0.617 8.895 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.295 2.865 8.727 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.522 1.834 9.435 1.00 0.00 H new ATOM 8 N ARG A 2 12.612 1.545 6.773 1.00 0.00 N ATOM 9 CA ARG A 2 13.612 1.840 5.739 1.00 0.00 C ATOM 10 C ARG A 2 13.063 2.814 4.694 1.00 0.00 C ATOM 11 O ARG A 2 11.943 2.656 4.219 1.00 0.00 O ATOM 12 CB ARG A 2 14.047 0.532 5.064 1.00 0.00 C ATOM 13 CG ARG A 2 15.455 0.544 4.481 1.00 0.00 C ATOM 14 CD ARG A 2 15.587 1.485 3.292 1.00 0.00 C ATOM 15 NE ARG A 2 16.887 1.353 2.631 1.00 0.00 N ATOM 16 CZ ARG A 2 18.058 1.672 3.196 1.00 0.00 C ATOM 17 NH1 ARG A 2 18.104 2.204 4.416 1.00 0.00 N ATOM 18 NH2 ARG A 2 19.189 1.473 2.528 1.00 0.00 N ATOM 0 H ARG A 2 12.450 0.549 6.921 1.00 0.00 H new ATOM 0 HA ARG A 2 14.471 2.313 6.214 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.979 -0.275 5.793 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.342 0.301 4.266 1.00 0.00 H new ATOM 0 HG2 ARG A 2 16.163 0.841 5.255 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.725 -0.466 4.172 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.793 1.277 2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.453 2.514 3.627 1.00 0.00 H new ATOM 0 HE ARG A 2 16.901 0.994 1.676 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.240 2.373 4.932 1.00 0.00 H new ATOM 0 HH12 ARG A 2 19.003 2.442 4.835 1.00 0.00 H new ATOM 0 HH21 ARG A 2 19.163 1.078 1.588 1.00 0.00 H new ATOM 0 HH22 ARG A 2 20.083 1.715 2.955 1.00 0.00 H new ATOM 32 N CYS A 3 13.866 3.818 4.342 1.00 0.00 N ATOM 33 CA CYS A 3 13.469 4.820 3.347 1.00 0.00 C ATOM 34 C CYS A 3 14.443 4.831 2.166 1.00 0.00 C ATOM 35 O CYS A 3 15.656 4.723 2.353 1.00 0.00 O ATOM 36 CB CYS A 3 13.409 6.215 3.976 1.00 0.00 C ATOM 37 SG CYS A 3 12.269 6.355 5.392 1.00 0.00 S ATOM 0 H CYS A 3 14.798 3.961 4.731 1.00 0.00 H new ATOM 0 HA CYS A 3 12.477 4.551 2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.410 6.496 4.302 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.109 6.932 3.212 1.00 0.00 H new ATOM 42 N THR A 4 13.905 4.963 0.949 1.00 0.00 N ATOM 43 CA THR A 4 14.734 4.988 -0.260 1.00 0.00 C ATOM 44 C THR A 4 15.412 6.347 -0.448 1.00 0.00 C ATOM 45 O THR A 4 14.933 7.363 0.057 1.00 0.00 O ATOM 46 CB THR A 4 13.915 4.639 -1.521 1.00 0.00 C ATOM 47 OG1 THR A 4 12.794 5.522 -1.649 1.00 0.00 O ATOM 48 CG2 THR A 4 13.430 3.195 -1.469 1.00 0.00 C ATOM 0 H THR A 4 12.904 5.054 0.776 1.00 0.00 H new ATOM 0 HA THR A 4 15.503 4.228 -0.124 1.00 0.00 H new ATOM 0 HB THR A 4 14.564 4.759 -2.388 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.976 6.182 -2.350 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.855 2.972 -2.368 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.288 2.525 -1.411 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.800 3.054 -0.591 1.00 0.00 H new ATOM 56 N LYS A 5 16.534 6.355 -1.174 1.00 0.00 N ATOM 57 CA LYS A 5 17.288 7.591 -1.426 1.00 0.00 C ATOM 58 C LYS A 5 16.704 8.404 -2.592 1.00 0.00 C ATOM 59 O LYS A 5 17.432 9.128 -3.276 1.00 0.00 O ATOM 60 CB LYS A 5 18.760 7.263 -1.709 1.00 0.00 C ATOM 61 CG LYS A 5 18.964 6.359 -2.919 1.00 0.00 C ATOM 62 CD LYS A 5 20.439 6.162 -3.240 1.00 0.00 C ATOM 63 CE LYS A 5 21.120 7.473 -3.611 1.00 0.00 C ATOM 64 NZ LYS A 5 20.517 8.095 -4.823 1.00 0.00 N ATOM 0 H LYS A 5 16.941 5.522 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 5 17.211 8.203 -0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.307 8.193 -1.865 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.192 6.783 -0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.501 5.390 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.459 6.790 -3.783 1.00 0.00 H new ATOM 0 HD2 LYS A 5 20.942 5.723 -2.379 1.00 0.00 H new ATOM 0 HD3 LYS A 5 20.540 5.455 -4.063 1.00 0.00 H new ATOM 0 HE2 LYS A 5 21.048 8.168 -2.774 1.00 0.00 H new ATOM 0 HE3 LYS A 5 22.181 7.293 -3.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 21.120 8.877 -5.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 20.438 7.382 -5.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.571 8.460 -4.592 1.00 0.00 H new ATOM 78 N SER A 6 15.393 8.295 -2.807 1.00 0.00 N ATOM 79 CA SER A 6 14.721 9.028 -3.877 1.00 0.00 C ATOM 80 C SER A 6 14.086 10.312 -3.339 1.00 0.00 C ATOM 81 O SER A 6 14.132 10.578 -2.137 1.00 0.00 O ATOM 82 CB SER A 6 13.653 8.147 -4.531 1.00 0.00 C ATOM 83 OG SER A 6 12.662 7.768 -3.593 1.00 0.00 O ATOM 0 H SER A 6 14.775 7.704 -2.252 1.00 0.00 H new ATOM 0 HA SER A 6 15.465 9.299 -4.626 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.189 8.685 -5.358 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.119 7.256 -4.952 1.00 0.00 H new ATOM 0 HG SER A 6 12.105 8.544 -3.375 1.00 0.00 H new ATOM 89 N ILE A 7 13.489 11.100 -4.234 1.00 0.00 N ATOM 90 CA ILE A 7 12.838 12.349 -3.846 1.00 0.00 C ATOM 91 C ILE A 7 11.502 12.508 -4.579 1.00 0.00 C ATOM 92 O ILE A 7 11.474 12.694 -5.797 1.00 0.00 O ATOM 93 CB ILE A 7 13.727 13.584 -4.150 1.00 0.00 C ATOM 94 CG1 ILE A 7 15.064 13.503 -3.403 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.998 14.868 -3.777 1.00 0.00 C ATOM 96 CD1 ILE A 7 16.044 12.512 -3.998 1.00 0.00 C ATOM 0 H ILE A 7 13.444 10.894 -5.232 1.00 0.00 H new ATOM 0 HA ILE A 7 12.670 12.298 -2.770 1.00 0.00 H new ATOM 0 HB ILE A 7 13.934 13.590 -5.220 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.523 14.491 -3.393 1.00 0.00 H new ATOM 0 HG13 ILE A 7 14.873 13.230 -2.365 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.635 15.725 -3.996 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.076 14.944 -4.354 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.760 14.856 -2.713 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.964 12.514 -3.413 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.607 11.514 -3.983 1.00 0.00 H new ATOM 0 HD13 ILE A 7 16.268 12.794 -5.027 1.00 0.00 H new ATOM 108 N PRO A 8 10.373 12.445 -3.843 1.00 0.00 N ATOM 109 CA PRO A 8 10.368 12.225 -2.391 1.00 0.00 C ATOM 110 C PRO A 8 10.725 10.782 -2.019 1.00 0.00 C ATOM 111 O PRO A 8 10.348 9.845 -2.723 1.00 0.00 O ATOM 112 CB PRO A 8 8.927 12.541 -1.992 1.00 0.00 C ATOM 113 CG PRO A 8 8.125 12.238 -3.209 1.00 0.00 C ATOM 114 CD PRO A 8 9.004 12.576 -4.383 1.00 0.00 C ATOM 0 HA PRO A 8 11.110 12.840 -1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.608 11.933 -1.145 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.818 13.584 -1.695 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.832 11.188 -3.231 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.207 12.826 -3.227 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.836 11.896 -5.218 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.813 13.585 -4.750 1.00 0.00 H new ATOM 122 N PRO A 9 11.463 10.588 -0.907 1.00 0.00 N ATOM 123 CA PRO A 9 11.873 9.252 -0.444 1.00 0.00 C ATOM 124 C PRO A 9 10.684 8.350 -0.124 1.00 0.00 C ATOM 125 O PRO A 9 9.721 8.783 0.512 1.00 0.00 O ATOM 126 CB PRO A 9 12.671 9.534 0.835 1.00 0.00 C ATOM 127 CG PRO A 9 13.054 10.972 0.754 1.00 0.00 C ATOM 128 CD PRO A 9 11.957 11.651 -0.015 1.00 0.00 C ATOM 0 HA PRO A 9 12.439 8.725 -1.212 1.00 0.00 H new ATOM 0 HB2 PRO A 9 12.071 9.337 1.724 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.552 8.896 0.897 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.158 11.405 1.749 1.00 0.00 H new ATOM 0 HG3 PRO A 9 14.014 11.092 0.252 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.172 12.020 0.645 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.330 12.507 -0.577 1.00 0.00 H new ATOM 136 N ILE A 10 10.766 7.088 -0.550 1.00 0.00 N ATOM 137 CA ILE A 10 9.702 6.125 -0.285 1.00 0.00 C ATOM 138 C ILE A 10 10.074 5.253 0.906 1.00 0.00 C ATOM 139 O ILE A 10 10.944 4.384 0.807 1.00 0.00 O ATOM 140 CB ILE A 10 9.402 5.218 -1.503 1.00 0.00 C ATOM 141 CG1 ILE A 10 8.879 6.037 -2.689 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.394 4.138 -1.129 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.934 6.877 -3.374 1.00 0.00 C ATOM 0 H ILE A 10 11.555 6.713 -1.077 1.00 0.00 H new ATOM 0 HA ILE A 10 8.802 6.701 -0.070 1.00 0.00 H new ATOM 0 HB ILE A 10 10.336 4.743 -1.802 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.440 5.358 -3.420 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.079 6.691 -2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.195 3.510 -1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.799 3.526 -0.323 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.466 4.605 -0.799 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.482 7.425 -4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.357 7.583 -2.660 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.723 6.229 -3.756 1.00 0.00 H new ATOM 155 N CYS A 11 9.415 5.496 2.032 1.00 0.00 N ATOM 156 CA CYS A 11 9.678 4.738 3.248 1.00 0.00 C ATOM 157 C CYS A 11 8.794 3.498 3.334 1.00 0.00 C ATOM 158 O CYS A 11 7.586 3.558 3.096 1.00 0.00 O ATOM 159 CB CYS A 11 9.470 5.606 4.487 1.00 0.00 C ATOM 160 SG CYS A 11 10.554 7.068 4.571 1.00 0.00 S ATOM 0 H CYS A 11 8.695 6.212 2.128 1.00 0.00 H new ATOM 0 HA CYS A 11 10.719 4.418 3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.432 5.936 4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.634 4.996 5.375 1.00 0.00 H new ATOM 165 N PHE A 12 9.413 2.382 3.699 1.00 0.00 N ATOM 166 CA PHE A 12 8.708 1.114 3.851 1.00 0.00 C ATOM 167 C PHE A 12 8.005 1.058 5.202 1.00 0.00 C ATOM 168 O PHE A 12 8.379 1.772 6.135 1.00 0.00 O ATOM 169 CB PHE A 12 9.674 -0.069 3.717 1.00 0.00 C ATOM 170 CG PHE A 12 10.290 -0.201 2.350 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.403 0.546 1.999 1.00 0.00 C ATOM 172 CD2 PHE A 12 9.748 -1.067 1.415 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.965 0.431 0.742 1.00 0.00 C ATOM 174 CE2 PHE A 12 10.306 -1.186 0.156 1.00 0.00 C ATOM 175 CZ PHE A 12 11.417 -0.437 -0.180 1.00 0.00 C ATOM 0 H PHE A 12 10.412 2.329 3.897 1.00 0.00 H new ATOM 0 HA PHE A 12 7.964 1.044 3.058 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.469 0.039 4.454 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.141 -0.990 3.955 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.837 1.227 2.717 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.880 -1.656 1.672 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.832 1.020 0.481 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.874 -1.864 -0.565 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.856 -0.531 -1.162 1.00 0.00 H new ATOM 185 N PRO A 13 6.976 0.203 5.325 1.00 0.00 N ATOM 186 CA PRO A 13 6.218 0.047 6.572 1.00 0.00 C ATOM 187 C PRO A 13 7.111 -0.317 7.758 1.00 0.00 C ATOM 188 O PRO A 13 6.773 -0.030 8.907 1.00 0.00 O ATOM 189 CB PRO A 13 5.235 -1.086 6.258 1.00 0.00 C ATOM 190 CG PRO A 13 5.123 -1.088 4.771 1.00 0.00 C ATOM 191 CD PRO A 13 6.474 -0.685 4.262 1.00 0.00 C ATOM 0 HA PRO A 13 5.729 0.975 6.869 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.602 -2.043 6.629 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.267 -0.912 6.728 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.843 -2.074 4.401 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.354 -0.392 4.435 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.124 -1.548 4.116 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.407 -0.170 3.304 1.00 0.00 H new ATOM 199 N ASP A 14 8.255 -0.941 7.470 1.00 0.00 N ATOM 200 CA ASP A 14 9.199 -1.334 8.511 1.00 0.00 C ATOM 201 C ASP A 14 10.028 -0.137 8.996 1.00 0.00 C ATOM 202 O ASP A 14 10.485 -0.124 10.140 1.00 0.00 O ATOM 203 CB ASP A 14 10.116 -2.460 8.008 1.00 0.00 C ATOM 204 CG ASP A 14 10.875 -2.098 6.740 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.777 -1.239 6.808 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.561 -2.674 5.677 1.00 0.00 O ATOM 0 H ASP A 14 8.548 -1.184 6.524 1.00 0.00 H new ATOM 0 HA ASP A 14 8.625 -1.705 9.360 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.831 -2.714 8.791 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.517 -3.351 7.822 1.00 0.00 H new