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 112:sc= 1.71 USER MOD Set 1.2: A 6 SER OG : rot 100:sc= 0.655 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.158 (180deg=-0.158) USER MOD Single : A 5 LYS NZ :NH3+ -169:sc= -0.029 (180deg=-0.174) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.240 0.892 8.046 1.00 0.00 N ATOM 2 CA GLY A 1 10.953 2.098 8.447 1.00 0.00 C ATOM 3 C GLY A 1 11.924 2.619 7.397 1.00 0.00 C ATOM 4 O GLY A 1 12.023 3.831 7.194 1.00 0.00 O ATOM 0 H2 GLY A 1 9.599 0.598 8.810 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.227 2.878 8.675 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.502 1.895 9.366 1.00 0.00 H new ATOM 8 N ARG A 2 12.656 1.710 6.748 1.00 0.00 N ATOM 9 CA ARG A 2 13.648 2.084 5.731 1.00 0.00 C ATOM 10 C ARG A 2 13.040 2.942 4.618 1.00 0.00 C ATOM 11 O ARG A 2 12.046 2.562 4.002 1.00 0.00 O ATOM 12 CB ARG A 2 14.279 0.831 5.120 1.00 0.00 C ATOM 13 CG ARG A 2 14.991 -0.055 6.131 1.00 0.00 C ATOM 14 CD ARG A 2 15.576 -1.304 5.482 1.00 0.00 C ATOM 15 NE ARG A 2 16.715 -1.002 4.609 1.00 0.00 N ATOM 16 CZ ARG A 2 16.611 -0.565 3.348 1.00 0.00 C ATOM 17 NH1 ARG A 2 15.425 -0.478 2.752 1.00 0.00 N ATOM 18 NH2 ARG A 2 17.708 -0.246 2.668 1.00 0.00 N ATOM 0 H ARG A 2 12.581 0.705 6.908 1.00 0.00 H new ATOM 0 HA ARG A 2 14.412 2.678 6.233 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.502 0.249 4.625 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.990 1.132 4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.789 0.512 6.612 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.291 -0.347 6.914 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.893 -1.999 6.260 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.801 -1.805 4.902 1.00 0.00 H new ATOM 0 HE ARG A 2 17.652 -1.134 4.989 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.580 -0.746 3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.361 -0.143 1.791 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.624 -0.335 3.107 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.633 0.087 1.707 1.00 0.00 H new ATOM 32 N CYS A 3 13.664 4.094 4.360 1.00 0.00 N ATOM 33 CA CYS A 3 13.209 5.013 3.314 1.00 0.00 C ATOM 34 C CYS A 3 14.185 5.008 2.135 1.00 0.00 C ATOM 35 O CYS A 3 15.400 4.933 2.332 1.00 0.00 O ATOM 36 CB CYS A 3 13.080 6.435 3.871 1.00 0.00 C ATOM 37 SG CYS A 3 11.979 6.583 5.318 1.00 0.00 S ATOM 0 H CYS A 3 14.491 4.414 4.865 1.00 0.00 H new ATOM 0 HA CYS A 3 12.232 4.677 2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.071 6.795 4.146 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.711 7.089 3.081 1.00 0.00 H new ATOM 42 N THR A 4 13.655 5.090 0.912 1.00 0.00 N ATOM 43 CA THR A 4 14.498 5.098 -0.287 1.00 0.00 C ATOM 44 C THR A 4 15.293 6.399 -0.393 1.00 0.00 C ATOM 45 O THR A 4 14.870 7.438 0.120 1.00 0.00 O ATOM 46 CB THR A 4 13.676 4.901 -1.579 1.00 0.00 C ATOM 47 OG1 THR A 4 12.740 5.971 -1.739 1.00 0.00 O ATOM 48 CG2 THR A 4 12.935 3.570 -1.559 1.00 0.00 C ATOM 0 H THR A 4 12.654 5.151 0.726 1.00 0.00 H new ATOM 0 HA THR A 4 15.185 4.258 -0.184 1.00 0.00 H new ATOM 0 HB THR A 4 14.369 4.899 -2.420 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.999 6.520 -2.509 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.364 3.457 -2.481 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.654 2.755 -1.475 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.256 3.544 -0.707 1.00 0.00 H new ATOM 56 N LYS A 5 16.446 6.337 -1.065 1.00 0.00 N ATOM 57 CA LYS A 5 17.302 7.513 -1.242 1.00 0.00 C ATOM 58 C LYS A 5 16.857 8.361 -2.442 1.00 0.00 C ATOM 59 O LYS A 5 17.687 8.949 -3.141 1.00 0.00 O ATOM 60 CB LYS A 5 18.781 7.106 -1.396 1.00 0.00 C ATOM 61 CG LYS A 5 19.101 6.312 -2.662 1.00 0.00 C ATOM 62 CD LYS A 5 18.964 4.809 -2.452 1.00 0.00 C ATOM 63 CE LYS A 5 19.306 4.033 -3.716 1.00 0.00 C ATOM 64 NZ LYS A 5 18.395 4.373 -4.847 1.00 0.00 N ATOM 0 H LYS A 5 16.808 5.486 -1.495 1.00 0.00 H new ATOM 0 HA LYS A 5 17.201 8.121 -0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.394 8.007 -1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.072 6.513 -0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.434 6.627 -3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 5 20.117 6.540 -2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 5 19.621 4.493 -1.642 1.00 0.00 H new ATOM 0 HD3 LYS A 5 17.944 4.575 -2.146 1.00 0.00 H new ATOM 0 HE2 LYS A 5 20.336 4.246 -4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 5 19.246 2.964 -3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.539 3.697 -5.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 17.408 4.325 -4.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 18.603 5.335 -5.183 1.00 0.00 H new ATOM 78 N SER A 6 15.544 8.434 -2.664 1.00 0.00 N ATOM 79 CA SER A 6 14.983 9.219 -3.763 1.00 0.00 C ATOM 80 C SER A 6 14.225 10.432 -3.219 1.00 0.00 C ATOM 81 O SER A 6 14.270 10.714 -2.021 1.00 0.00 O ATOM 82 CB SER A 6 14.050 8.346 -4.611 1.00 0.00 C ATOM 83 OG SER A 6 12.936 7.897 -3.856 1.00 0.00 O ATOM 0 H SER A 6 14.846 7.956 -2.094 1.00 0.00 H new ATOM 0 HA SER A 6 15.800 9.574 -4.391 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.702 8.914 -5.474 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.601 7.488 -4.995 1.00 0.00 H new ATOM 0 HG SER A 6 12.157 8.456 -4.058 1.00 0.00 H new ATOM 89 N ILE A 7 13.524 11.141 -4.105 1.00 0.00 N ATOM 90 CA ILE A 7 12.751 12.319 -3.709 1.00 0.00 C ATOM 91 C ILE A 7 11.518 12.488 -4.599 1.00 0.00 C ATOM 92 O ILE A 7 11.640 12.679 -5.810 1.00 0.00 O ATOM 93 CB ILE A 7 13.600 13.611 -3.779 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.813 13.510 -2.848 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.751 14.825 -3.419 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.689 14.745 -2.851 1.00 0.00 C ATOM 0 H ILE A 7 13.476 10.921 -5.100 1.00 0.00 H new ATOM 0 HA ILE A 7 12.440 12.158 -2.677 1.00 0.00 H new ATOM 0 HB ILE A 7 13.961 13.731 -4.801 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.465 13.325 -1.832 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.414 12.649 -3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.363 15.726 -3.473 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.920 14.908 -4.119 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.363 14.710 -2.407 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.526 14.599 -2.169 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.068 14.920 -3.858 1.00 0.00 H new ATOM 0 HD13 ILE A 7 15.104 15.607 -2.528 1.00 0.00 H new ATOM 108 N PRO A 8 10.307 12.432 -4.004 1.00 0.00 N ATOM 109 CA PRO A 8 10.126 12.205 -2.562 1.00 0.00 C ATOM 110 C PRO A 8 10.526 10.788 -2.141 1.00 0.00 C ATOM 111 O PRO A 8 10.221 9.821 -2.840 1.00 0.00 O ATOM 112 CB PRO A 8 8.625 12.419 -2.352 1.00 0.00 C ATOM 113 CG PRO A 8 8.011 12.130 -3.679 1.00 0.00 C ATOM 114 CD PRO A 8 9.016 12.575 -4.704 1.00 0.00 C ATOM 0 HA PRO A 8 10.752 12.868 -1.965 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.234 11.754 -1.582 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.412 13.439 -2.031 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.790 11.068 -3.784 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.069 12.665 -3.798 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.975 11.957 -5.601 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.841 13.604 -5.017 1.00 0.00 H new ATOM 122 N PRO A 9 11.220 10.646 -0.991 1.00 0.00 N ATOM 123 CA PRO A 9 11.661 9.336 -0.484 1.00 0.00 C ATOM 124 C PRO A 9 10.490 8.407 -0.165 1.00 0.00 C ATOM 125 O PRO A 9 9.526 8.814 0.487 1.00 0.00 O ATOM 126 CB PRO A 9 12.426 9.677 0.803 1.00 0.00 C ATOM 127 CG PRO A 9 12.746 11.129 0.698 1.00 0.00 C ATOM 128 CD PRO A 9 11.630 11.742 -0.098 1.00 0.00 C ATOM 0 HA PRO A 9 12.259 8.805 -1.224 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.822 9.470 1.686 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.334 9.080 0.891 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.817 11.585 1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.706 11.282 0.206 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.810 12.069 0.542 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.966 12.615 -0.658 1.00 0.00 H new ATOM 136 N ILE A 10 10.586 7.155 -0.615 1.00 0.00 N ATOM 137 CA ILE A 10 9.541 6.168 -0.361 1.00 0.00 C ATOM 138 C ILE A 10 9.902 5.336 0.861 1.00 0.00 C ATOM 139 O ILE A 10 10.766 4.460 0.794 1.00 0.00 O ATOM 140 CB ILE A 10 9.317 5.221 -1.565 1.00 0.00 C ATOM 141 CG1 ILE A 10 8.934 6.006 -2.825 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.240 4.191 -1.241 1.00 0.00 C ATOM 143 CD1 ILE A 10 10.077 6.786 -3.435 1.00 0.00 C ATOM 0 H ILE A 10 11.376 6.803 -1.156 1.00 0.00 H new ATOM 0 HA ILE A 10 8.616 6.720 -0.191 1.00 0.00 H new ATOM 0 HB ILE A 10 10.256 4.702 -1.760 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.544 5.311 -3.569 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.127 6.696 -2.579 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.096 3.534 -2.098 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.549 3.600 -0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.304 4.702 -1.014 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.725 7.314 -4.322 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.454 7.507 -2.709 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.877 6.101 -3.714 1.00 0.00 H new ATOM 155 N CYS A 11 9.243 5.618 1.978 1.00 0.00 N ATOM 156 CA CYS A 11 9.506 4.894 3.213 1.00 0.00 C ATOM 157 C CYS A 11 8.709 3.599 3.285 1.00 0.00 C ATOM 158 O CYS A 11 7.510 3.569 2.999 1.00 0.00 O ATOM 159 CB CYS A 11 9.202 5.761 4.430 1.00 0.00 C ATOM 160 SG CYS A 11 10.227 7.262 4.546 1.00 0.00 S ATOM 0 H CYS A 11 8.526 6.340 2.053 1.00 0.00 H new ATOM 0 HA CYS A 11 10.566 4.641 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.152 6.052 4.403 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.344 5.166 5.332 1.00 0.00 H new ATOM 165 N PHE A 12 9.395 2.536 3.682 1.00 0.00 N ATOM 166 CA PHE A 12 8.787 1.217 3.820 1.00 0.00 C ATOM 167 C PHE A 12 8.054 1.102 5.151 1.00 0.00 C ATOM 168 O PHE A 12 8.372 1.812 6.107 1.00 0.00 O ATOM 169 CB PHE A 12 9.857 0.123 3.717 1.00 0.00 C ATOM 170 CG PHE A 12 10.580 0.097 2.397 1.00 0.00 C ATOM 171 CD1 PHE A 12 9.947 0.505 1.231 1.00 0.00 C ATOM 172 CD2 PHE A 12 11.897 -0.333 2.323 1.00 0.00 C ATOM 173 CE1 PHE A 12 10.611 0.485 0.021 1.00 0.00 C ATOM 174 CE2 PHE A 12 12.565 -0.355 1.114 1.00 0.00 C ATOM 175 CZ PHE A 12 11.922 0.054 -0.039 1.00 0.00 C ATOM 0 H PHE A 12 10.387 2.562 3.917 1.00 0.00 H new ATOM 0 HA PHE A 12 8.068 1.086 3.012 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.585 0.265 4.516 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.388 -0.847 3.882 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.922 0.842 1.271 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.405 -0.654 3.220 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.106 0.806 -0.878 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.590 -0.692 1.070 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.443 0.037 -0.985 1.00 0.00 H new ATOM 185 N PRO A 13 7.064 0.196 5.234 1.00 0.00 N ATOM 186 CA PRO A 13 6.288 -0.021 6.462 1.00 0.00 C ATOM 187 C PRO A 13 7.177 -0.381 7.652 1.00 0.00 C ATOM 188 O PRO A 13 6.819 -0.124 8.803 1.00 0.00 O ATOM 189 CB PRO A 13 5.357 -1.184 6.102 1.00 0.00 C ATOM 190 CG PRO A 13 5.286 -1.169 4.613 1.00 0.00 C ATOM 191 CD PRO A 13 6.631 -0.697 4.145 1.00 0.00 C ATOM 0 HA PRO A 13 5.755 0.878 6.772 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.749 -2.132 6.470 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.370 -1.053 6.546 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.062 -2.162 4.222 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.495 -0.504 4.266 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.324 -1.527 4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.566 -0.171 3.193 1.00 0.00 H new ATOM 199 N ASP A 14 8.344 -0.962 7.363 1.00 0.00 N ATOM 200 CA ASP A 14 9.295 -1.342 8.402 1.00 0.00 C ATOM 201 C ASP A 14 10.071 -0.121 8.908 1.00 0.00 C ATOM 202 O ASP A 14 10.498 -0.094 10.064 1.00 0.00 O ATOM 203 CB ASP A 14 10.259 -2.421 7.881 1.00 0.00 C ATOM 204 CG ASP A 14 10.980 -2.019 6.603 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.814 -1.091 6.652 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.706 -2.633 5.550 1.00 0.00 O ATOM 0 H ASP A 14 8.650 -1.179 6.415 1.00 0.00 H new ATOM 0 HA ASP A 14 8.735 -1.756 9.241 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.997 -2.642 8.652 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.701 -3.340 7.701 1.00 0.00 H new