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 106:sc= 1.63 USER MOD Set 1.2: A 6 SER OG : rot 78:sc= 0.64 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.102 (180deg=-0.102) USER MOD Single : A 5 LYS NZ :NH3+ 167:sc= -2.14! (180deg=-3.06!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.299 0.897 8.021 1.00 0.00 N ATOM 2 CA GLY A 1 11.087 2.075 8.363 1.00 0.00 C ATOM 3 C GLY A 1 12.041 2.514 7.260 1.00 0.00 C ATOM 4 O GLY A 1 12.196 3.711 7.015 1.00 0.00 O ATOM 0 H2 GLY A 1 9.673 0.655 8.816 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.412 2.898 8.596 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.661 1.868 9.266 1.00 0.00 H new ATOM 8 N ARG A 2 12.691 1.544 6.611 1.00 0.00 N ATOM 9 CA ARG A 2 13.654 1.822 5.540 1.00 0.00 C ATOM 10 C ARG A 2 13.082 2.787 4.500 1.00 0.00 C ATOM 11 O ARG A 2 12.030 2.534 3.921 1.00 0.00 O ATOM 12 CB ARG A 2 14.067 0.503 4.870 1.00 0.00 C ATOM 13 CG ARG A 2 15.119 0.635 3.773 1.00 0.00 C ATOM 14 CD ARG A 2 14.551 1.254 2.501 1.00 0.00 C ATOM 15 NE ARG A 2 15.468 1.129 1.366 1.00 0.00 N ATOM 16 CZ ARG A 2 16.661 1.729 1.287 1.00 0.00 C ATOM 17 NH1 ARG A 2 17.083 2.535 2.258 1.00 0.00 N ATOM 18 NH2 ARG A 2 17.431 1.528 0.223 1.00 0.00 N ATOM 0 H ARG A 2 12.567 0.551 6.810 1.00 0.00 H new ATOM 0 HA ARG A 2 14.527 2.301 5.983 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.447 -0.172 5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.179 0.036 4.445 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.945 1.247 4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.529 -0.349 3.545 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.605 0.772 2.256 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.335 2.308 2.677 1.00 0.00 H new ATOM 0 HE ARG A 2 15.177 0.545 0.582 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.495 2.701 3.075 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.995 2.987 2.186 1.00 0.00 H new ATOM 0 HH21 ARG A 2 17.112 0.918 -0.530 1.00 0.00 H new ATOM 0 HH22 ARG A 2 18.341 1.984 0.159 1.00 0.00 H new ATOM 32 N CYS A 3 13.803 3.883 4.262 1.00 0.00 N ATOM 33 CA CYS A 3 13.389 4.887 3.279 1.00 0.00 C ATOM 34 C CYS A 3 14.366 4.918 2.105 1.00 0.00 C ATOM 35 O CYS A 3 15.581 4.866 2.303 1.00 0.00 O ATOM 36 CB CYS A 3 13.316 6.279 3.914 1.00 0.00 C ATOM 37 SG CYS A 3 12.171 6.411 5.325 1.00 0.00 S ATOM 0 H CYS A 3 14.679 4.099 4.738 1.00 0.00 H new ATOM 0 HA CYS A 3 12.398 4.611 2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.314 6.565 4.245 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.015 6.997 3.151 1.00 0.00 H new ATOM 42 N THR A 4 13.836 5.012 0.884 1.00 0.00 N ATOM 43 CA THR A 4 14.678 5.056 -0.312 1.00 0.00 C ATOM 44 C THR A 4 15.356 6.416 -0.455 1.00 0.00 C ATOM 45 O THR A 4 14.865 7.421 0.063 1.00 0.00 O ATOM 46 CB THR A 4 13.877 4.748 -1.595 1.00 0.00 C ATOM 47 OG1 THR A 4 12.831 5.709 -1.769 1.00 0.00 O ATOM 48 CG2 THR A 4 13.282 3.347 -1.540 1.00 0.00 C ATOM 0 H THR A 4 12.834 5.059 0.698 1.00 0.00 H new ATOM 0 HA THR A 4 15.437 4.284 -0.186 1.00 0.00 H new ATOM 0 HB THR A 4 14.561 4.803 -2.442 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.074 6.330 -2.487 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.722 3.153 -2.455 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.084 2.615 -1.443 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.614 3.269 -0.682 1.00 0.00 H new ATOM 56 N LYS A 5 16.488 6.445 -1.163 1.00 0.00 N ATOM 57 CA LYS A 5 17.234 7.689 -1.374 1.00 0.00 C ATOM 58 C LYS A 5 16.664 8.507 -2.544 1.00 0.00 C ATOM 59 O LYS A 5 17.400 9.228 -3.222 1.00 0.00 O ATOM 60 CB LYS A 5 18.727 7.402 -1.606 1.00 0.00 C ATOM 61 CG LYS A 5 19.020 6.517 -2.816 1.00 0.00 C ATOM 62 CD LYS A 5 19.151 5.042 -2.442 1.00 0.00 C ATOM 63 CE LYS A 5 20.515 4.717 -1.841 1.00 0.00 C ATOM 64 NZ LYS A 5 20.738 5.386 -0.528 1.00 0.00 N ATOM 0 H LYS A 5 16.907 5.624 -1.599 1.00 0.00 H new ATOM 0 HA LYS A 5 17.126 8.283 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.252 8.350 -1.729 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.135 6.925 -0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.222 6.633 -3.549 1.00 0.00 H new ATOM 0 HG3 LYS A 5 19.942 6.851 -3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 5 18.370 4.779 -1.728 1.00 0.00 H new ATOM 0 HD3 LYS A 5 18.992 4.429 -3.329 1.00 0.00 H new ATOM 0 HE2 LYS A 5 20.604 3.638 -1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.296 5.022 -2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 21.569 4.968 -0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 20.900 6.402 -0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.901 5.255 0.075 1.00 0.00 H new ATOM 78 N SER A 6 15.351 8.407 -2.763 1.00 0.00 N ATOM 79 CA SER A 6 14.685 9.148 -3.831 1.00 0.00 C ATOM 80 C SER A 6 14.041 10.419 -3.279 1.00 0.00 C ATOM 81 O SER A 6 14.182 10.731 -2.094 1.00 0.00 O ATOM 82 CB SER A 6 13.624 8.268 -4.504 1.00 0.00 C ATOM 83 OG SER A 6 12.618 7.880 -3.583 1.00 0.00 O ATOM 0 H SER A 6 14.728 7.817 -2.211 1.00 0.00 H new ATOM 0 HA SER A 6 15.431 9.431 -4.573 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.171 8.811 -5.334 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.097 7.381 -4.924 1.00 0.00 H new ATOM 0 HG SER A 6 12.003 8.629 -3.436 1.00 0.00 H new ATOM 89 N ILE A 7 13.328 11.145 -4.138 1.00 0.00 N ATOM 90 CA ILE A 7 12.656 12.375 -3.730 1.00 0.00 C ATOM 91 C ILE A 7 11.354 12.566 -4.511 1.00 0.00 C ATOM 92 O ILE A 7 11.376 12.775 -5.726 1.00 0.00 O ATOM 93 CB ILE A 7 13.559 13.616 -3.933 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.839 13.491 -3.099 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.805 14.889 -3.564 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.799 14.648 -3.279 1.00 0.00 C ATOM 0 H ILE A 7 13.201 10.902 -5.121 1.00 0.00 H new ATOM 0 HA ILE A 7 12.434 12.278 -2.667 1.00 0.00 H new ATOM 0 HB ILE A 7 13.837 13.671 -4.985 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.570 13.415 -2.046 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.347 12.564 -3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.454 15.752 -3.712 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.923 14.985 -4.196 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.499 14.841 -2.519 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.681 14.489 -2.658 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.099 14.713 -4.325 1.00 0.00 H new ATOM 0 HD13 ILE A 7 15.310 15.576 -2.984 1.00 0.00 H new ATOM 108 N PRO A 8 10.197 12.502 -3.818 1.00 0.00 N ATOM 109 CA PRO A 8 10.137 12.253 -2.369 1.00 0.00 C ATOM 110 C PRO A 8 10.571 10.831 -2.000 1.00 0.00 C ATOM 111 O PRO A 8 10.229 9.871 -2.694 1.00 0.00 O ATOM 112 CB PRO A 8 8.659 12.467 -2.030 1.00 0.00 C ATOM 113 CG PRO A 8 7.936 12.199 -3.304 1.00 0.00 C ATOM 114 CD PRO A 8 8.852 12.661 -4.403 1.00 0.00 C ATOM 0 HA PRO A 8 10.813 12.906 -1.818 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.332 11.791 -1.240 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.477 13.482 -1.677 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.706 11.138 -3.407 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.987 12.735 -3.335 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.733 12.060 -5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.655 13.696 -4.681 1.00 0.00 H new ATOM 122 N PRO A 9 11.335 10.677 -0.897 1.00 0.00 N ATOM 123 CA PRO A 9 11.815 9.364 -0.437 1.00 0.00 C ATOM 124 C PRO A 9 10.667 8.398 -0.148 1.00 0.00 C ATOM 125 O PRO A 9 9.677 8.770 0.485 1.00 0.00 O ATOM 126 CB PRO A 9 12.581 9.683 0.853 1.00 0.00 C ATOM 127 CG PRO A 9 12.907 11.135 0.766 1.00 0.00 C ATOM 128 CD PRO A 9 11.790 11.767 -0.014 1.00 0.00 C ATOM 0 HA PRO A 9 12.425 8.871 -1.194 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.976 9.468 1.734 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.486 9.080 0.933 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.987 11.577 1.759 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.865 11.290 0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.990 12.116 0.639 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.135 12.629 -0.584 1.00 0.00 H new ATOM 136 N ILE A 10 10.809 7.157 -0.613 1.00 0.00 N ATOM 137 CA ILE A 10 9.787 6.136 -0.402 1.00 0.00 C ATOM 138 C ILE A 10 10.123 5.292 0.822 1.00 0.00 C ATOM 139 O ILE A 10 11.000 4.427 0.771 1.00 0.00 O ATOM 140 CB ILE A 10 9.641 5.217 -1.634 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.314 6.043 -2.883 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.565 4.164 -1.392 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.236 5.224 -4.155 1.00 0.00 C ATOM 0 H ILE A 10 11.622 6.836 -1.138 1.00 0.00 H new ATOM 0 HA ILE A 10 8.840 6.652 -0.242 1.00 0.00 H new ATOM 0 HB ILE A 10 10.590 4.706 -1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.362 6.553 -2.731 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.073 6.815 -3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.476 3.526 -2.271 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.838 3.557 -0.529 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.611 4.656 -1.203 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.001 5.878 -4.995 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.194 4.735 -4.332 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.457 4.469 -4.054 1.00 0.00 H new ATOM 155 N CYS A 11 9.424 5.553 1.921 1.00 0.00 N ATOM 156 CA CYS A 11 9.651 4.821 3.163 1.00 0.00 C ATOM 157 C CYS A 11 8.790 3.566 3.243 1.00 0.00 C ATOM 158 O CYS A 11 7.595 3.591 2.942 1.00 0.00 O ATOM 159 CB CYS A 11 9.381 5.707 4.377 1.00 0.00 C ATOM 160 SG CYS A 11 10.472 7.160 4.504 1.00 0.00 S ATOM 0 H CYS A 11 8.696 6.265 1.978 1.00 0.00 H new ATOM 0 HA CYS A 11 10.698 4.519 3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.346 6.047 4.341 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.488 5.107 5.281 1.00 0.00 H new ATOM 165 N PHE A 12 9.415 2.479 3.675 1.00 0.00 N ATOM 166 CA PHE A 12 8.740 1.196 3.834 1.00 0.00 C ATOM 167 C PHE A 12 8.034 1.136 5.184 1.00 0.00 C ATOM 168 O PHE A 12 8.395 1.862 6.113 1.00 0.00 O ATOM 169 CB PHE A 12 9.743 0.040 3.720 1.00 0.00 C ATOM 170 CG PHE A 12 10.308 -0.160 2.338 1.00 0.00 C ATOM 171 CD1 PHE A 12 10.837 0.902 1.618 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.314 -1.421 1.762 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.358 0.709 0.353 1.00 0.00 C ATOM 174 CE2 PHE A 12 10.834 -1.618 0.497 1.00 0.00 C ATOM 175 CZ PHE A 12 11.356 -0.552 -0.208 1.00 0.00 C ATOM 0 H PHE A 12 10.404 2.461 3.925 1.00 0.00 H new ATOM 0 HA PHE A 12 8.001 1.097 3.039 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.565 0.219 4.413 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.254 -0.881 4.036 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.841 1.891 2.052 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.907 -2.259 2.308 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.767 1.544 -0.196 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.832 -2.606 0.060 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.762 -0.705 -1.197 1.00 0.00 H new ATOM 185 N PRO A 13 7.020 0.263 5.316 1.00 0.00 N ATOM 186 CA PRO A 13 6.270 0.107 6.570 1.00 0.00 C ATOM 187 C PRO A 13 7.177 -0.249 7.746 1.00 0.00 C ATOM 188 O PRO A 13 6.866 0.063 8.897 1.00 0.00 O ATOM 189 CB PRO A 13 5.291 -1.033 6.266 1.00 0.00 C ATOM 190 CG PRO A 13 5.179 -1.049 4.780 1.00 0.00 C ATOM 191 CD PRO A 13 6.529 -0.647 4.267 1.00 0.00 C ATOM 0 HA PRO A 13 5.776 1.031 6.869 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.662 -1.985 6.645 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.322 -0.859 6.734 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.902 -2.039 4.419 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.409 -0.358 4.438 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.185 -1.508 4.139 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.462 -0.150 3.299 1.00 0.00 H new ATOM 199 N ASP A 14 8.306 -0.894 7.446 1.00 0.00 N ATOM 200 CA ASP A 14 9.270 -1.284 8.469 1.00 0.00 C ATOM 201 C ASP A 14 10.121 -0.088 8.912 1.00 0.00 C ATOM 202 O ASP A 14 10.603 -0.057 10.046 1.00 0.00 O ATOM 203 CB ASP A 14 10.164 -2.423 7.956 1.00 0.00 C ATOM 204 CG ASP A 14 10.879 -2.088 6.655 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.768 -1.212 6.669 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.542 -2.701 5.620 1.00 0.00 O ATOM 0 H ASP A 14 8.573 -1.157 6.497 1.00 0.00 H new ATOM 0 HA ASP A 14 8.716 -1.640 9.338 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.905 -2.665 8.718 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.555 -3.315 7.809 1.00 0.00 H new