USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 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 115:sc= 1.79 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.713 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.159 (180deg=-0.159) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.417 0.794 8.224 1.00 0.00 N ATOM 2 CA GLY A 1 11.165 1.972 8.636 1.00 0.00 C ATOM 3 C GLY A 1 12.071 2.507 7.537 1.00 0.00 C ATOM 4 O GLY A 1 12.289 3.716 7.443 1.00 0.00 O ATOM 0 H2 GLY A 1 9.817 0.472 9.010 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.467 2.753 8.938 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.768 1.727 9.511 1.00 0.00 H new ATOM 8 N ARG A 2 12.608 1.598 6.714 1.00 0.00 N ATOM 9 CA ARG A 2 13.510 1.967 5.616 1.00 0.00 C ATOM 10 C ARG A 2 12.927 3.065 4.726 1.00 0.00 C ATOM 11 O ARG A 2 11.712 3.216 4.626 1.00 0.00 O ATOM 12 CB ARG A 2 13.829 0.741 4.757 1.00 0.00 C ATOM 13 CG ARG A 2 14.736 -0.270 5.438 1.00 0.00 C ATOM 14 CD ARG A 2 14.965 -1.492 4.558 1.00 0.00 C ATOM 15 NE ARG A 2 15.400 -1.131 3.205 1.00 0.00 N ATOM 16 CZ ARG A 2 16.557 -0.523 2.916 1.00 0.00 C ATOM 17 NH1 ARG A 2 17.443 -0.251 3.872 1.00 0.00 N ATOM 18 NH2 ARG A 2 16.834 -0.199 1.657 1.00 0.00 N ATOM 0 H ARG A 2 12.432 0.596 6.789 1.00 0.00 H new ATOM 0 HA ARG A 2 14.421 2.354 6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.896 0.250 4.482 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.300 1.071 3.831 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.693 0.197 5.671 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.293 -0.579 6.385 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.716 -2.133 5.019 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.044 -2.072 4.498 1.00 0.00 H new ATOM 0 HE ARG A 2 14.777 -1.359 2.430 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.244 -0.506 4.839 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.321 0.213 3.637 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.166 -0.414 0.916 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.714 0.264 1.431 1.00 0.00 H new ATOM 32 N CYS A 3 13.815 3.815 4.070 1.00 0.00 N ATOM 33 CA CYS A 3 13.416 4.895 3.164 1.00 0.00 C ATOM 34 C CYS A 3 14.413 5.006 2.011 1.00 0.00 C ATOM 35 O CYS A 3 15.626 4.940 2.226 1.00 0.00 O ATOM 36 CB CYS A 3 13.352 6.240 3.894 1.00 0.00 C ATOM 37 SG CYS A 3 12.170 6.308 5.277 1.00 0.00 S ATOM 0 H CYS A 3 14.824 3.693 4.151 1.00 0.00 H new ATOM 0 HA CYS A 3 12.424 4.655 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.346 6.479 4.273 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.091 7.015 3.174 1.00 0.00 H new ATOM 42 N THR A 4 13.905 5.186 0.791 1.00 0.00 N ATOM 43 CA THR A 4 14.771 5.317 -0.383 1.00 0.00 C ATOM 44 C THR A 4 15.460 6.680 -0.396 1.00 0.00 C ATOM 45 O THR A 4 14.920 7.658 0.125 1.00 0.00 O ATOM 46 CB THR A 4 13.995 5.129 -1.705 1.00 0.00 C ATOM 47 OG1 THR A 4 12.981 6.131 -1.833 1.00 0.00 O ATOM 48 CG2 THR A 4 13.360 3.747 -1.773 1.00 0.00 C ATOM 0 H THR A 4 12.907 5.244 0.590 1.00 0.00 H new ATOM 0 HA THR A 4 15.517 4.526 -0.310 1.00 0.00 H new ATOM 0 HB THR A 4 14.704 5.227 -2.527 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.186 6.708 -2.598 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.820 3.641 -2.714 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.138 2.986 -1.713 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.667 3.624 -0.941 1.00 0.00 H new ATOM 56 N LYS A 5 16.651 6.745 -0.995 1.00 0.00 N ATOM 57 CA LYS A 5 17.400 8.002 -1.070 1.00 0.00 C ATOM 58 C LYS A 5 16.950 8.858 -2.264 1.00 0.00 C ATOM 59 O LYS A 5 17.751 9.588 -2.852 1.00 0.00 O ATOM 60 CB LYS A 5 18.910 7.735 -1.153 1.00 0.00 C ATOM 61 CG LYS A 5 19.482 7.011 0.061 1.00 0.00 C ATOM 62 CD LYS A 5 19.440 5.497 -0.104 1.00 0.00 C ATOM 63 CE LYS A 5 20.356 5.034 -1.227 1.00 0.00 C ATOM 64 NZ LYS A 5 20.349 3.552 -1.383 1.00 0.00 N ATOM 0 H LYS A 5 17.115 5.949 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 5 17.190 8.558 -0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.115 7.143 -2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.430 8.685 -1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 5 20.512 7.330 0.221 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.919 7.294 0.950 1.00 0.00 H new ATOM 0 HD2 LYS A 5 19.737 5.020 0.830 1.00 0.00 H new ATOM 0 HD3 LYS A 5 18.418 5.181 -0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 5 20.044 5.498 -2.163 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.373 5.372 -1.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.987 3.282 -2.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 20.671 3.108 -0.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.384 3.230 -1.600 1.00 0.00 H new ATOM 78 N SER A 6 15.661 8.775 -2.607 1.00 0.00 N ATOM 79 CA SER A 6 15.099 9.548 -3.712 1.00 0.00 C ATOM 80 C SER A 6 14.207 10.669 -3.179 1.00 0.00 C ATOM 81 O SER A 6 14.061 10.828 -1.966 1.00 0.00 O ATOM 82 CB SER A 6 14.300 8.632 -4.646 1.00 0.00 C ATOM 83 OG SER A 6 13.211 8.028 -3.968 1.00 0.00 O ATOM 0 H SER A 6 14.986 8.176 -2.131 1.00 0.00 H new ATOM 0 HA SER A 6 15.918 9.995 -4.276 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.929 9.208 -5.494 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.955 7.859 -5.048 1.00 0.00 H new ATOM 0 HG SER A 6 12.719 7.451 -4.589 1.00 0.00 H new ATOM 89 N ILE A 7 13.611 11.443 -4.086 1.00 0.00 N ATOM 90 CA ILE A 7 12.734 12.544 -3.694 1.00 0.00 C ATOM 91 C ILE A 7 11.491 12.603 -4.586 1.00 0.00 C ATOM 92 O ILE A 7 11.596 12.823 -5.794 1.00 0.00 O ATOM 93 CB ILE A 7 13.472 13.903 -3.760 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.665 13.920 -2.795 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.519 15.051 -3.448 1.00 0.00 C ATOM 96 CD1 ILE A 7 14.277 13.778 -1.336 1.00 0.00 C ATOM 0 H ILE A 7 13.719 11.328 -5.094 1.00 0.00 H new ATOM 0 HA ILE A 7 12.429 12.356 -2.665 1.00 0.00 H new ATOM 0 HB ILE A 7 13.848 14.035 -4.775 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.346 13.111 -3.060 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.213 14.853 -2.926 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.059 15.996 -3.500 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.706 15.057 -4.174 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.109 14.922 -2.446 1.00 0.00 H new ATOM 0 HD11 ILE A 7 15.174 13.799 -0.717 1.00 0.00 H new ATOM 0 HD12 ILE A 7 13.621 14.601 -1.052 1.00 0.00 H new ATOM 0 HD13 ILE A 7 13.757 12.832 -1.188 1.00 0.00 H new ATOM 108 N PRO A 8 10.290 12.416 -3.998 1.00 0.00 N ATOM 109 CA PRO A 8 10.126 12.151 -2.560 1.00 0.00 C ATOM 110 C PRO A 8 10.598 10.747 -2.170 1.00 0.00 C ATOM 111 O PRO A 8 10.429 9.798 -2.936 1.00 0.00 O ATOM 112 CB PRO A 8 8.619 12.292 -2.344 1.00 0.00 C ATOM 113 CG PRO A 8 8.015 11.961 -3.665 1.00 0.00 C ATOM 114 CD PRO A 8 8.993 12.439 -4.704 1.00 0.00 C ATOM 0 HA PRO A 8 10.721 12.829 -1.948 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.265 11.615 -1.566 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.357 13.303 -2.031 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.842 10.889 -3.757 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.049 12.451 -3.785 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.001 11.787 -5.577 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.746 13.441 -5.056 1.00 0.00 H new ATOM 122 N PRO A 9 11.202 10.597 -0.972 1.00 0.00 N ATOM 123 CA PRO A 9 11.701 9.301 -0.488 1.00 0.00 C ATOM 124 C PRO A 9 10.573 8.311 -0.194 1.00 0.00 C ATOM 125 O PRO A 9 9.599 8.652 0.481 1.00 0.00 O ATOM 126 CB PRO A 9 12.452 9.647 0.809 1.00 0.00 C ATOM 127 CG PRO A 9 12.592 11.135 0.813 1.00 0.00 C ATOM 128 CD PRO A 9 11.448 11.671 0.002 1.00 0.00 C ATOM 0 HA PRO A 9 12.325 8.814 -1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.900 9.304 1.684 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.428 9.162 0.837 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.563 11.525 1.830 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.547 11.436 0.383 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.571 11.864 0.620 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.706 12.610 -0.489 1.00 0.00 H new ATOM 136 N ILE A 10 10.719 7.080 -0.691 1.00 0.00 N ATOM 137 CA ILE A 10 9.720 6.039 -0.468 1.00 0.00 C ATOM 138 C ILE A 10 10.087 5.215 0.760 1.00 0.00 C ATOM 139 O ILE A 10 10.984 4.369 0.709 1.00 0.00 O ATOM 140 CB ILE A 10 9.572 5.090 -1.683 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.087 5.848 -2.924 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.616 3.948 -1.358 1.00 0.00 C ATOM 143 CD1 ILE A 10 10.118 6.783 -3.515 1.00 0.00 C ATOM 0 H ILE A 10 11.519 6.783 -1.249 1.00 0.00 H new ATOM 0 HA ILE A 10 8.767 6.545 -0.317 1.00 0.00 H new ATOM 0 HB ILE A 10 10.556 4.675 -1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.788 5.126 -3.684 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.198 6.422 -2.662 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.525 3.292 -2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.002 3.380 -0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.636 4.354 -1.106 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.699 7.281 -4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.401 7.529 -2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.999 6.213 -3.810 1.00 0.00 H new ATOM 155 N CYS A 11 9.390 5.469 1.862 1.00 0.00 N ATOM 156 CA CYS A 11 9.643 4.751 3.103 1.00 0.00 C ATOM 157 C CYS A 11 8.797 3.487 3.202 1.00 0.00 C ATOM 158 O CYS A 11 7.609 3.488 2.875 1.00 0.00 O ATOM 159 CB CYS A 11 9.384 5.639 4.317 1.00 0.00 C ATOM 160 SG CYS A 11 10.488 7.079 4.441 1.00 0.00 S ATOM 0 H CYS A 11 8.647 6.166 1.920 1.00 0.00 H new ATOM 0 HA CYS A 11 10.694 4.463 3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.352 5.989 4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.487 5.038 5.221 1.00 0.00 H new ATOM 165 N PHE A 12 9.427 2.418 3.672 1.00 0.00 N ATOM 166 CA PHE A 12 8.766 1.134 3.846 1.00 0.00 C ATOM 167 C PHE A 12 8.142 1.042 5.237 1.00 0.00 C ATOM 168 O PHE A 12 8.574 1.729 6.166 1.00 0.00 O ATOM 169 CB PHE A 12 9.759 -0.014 3.627 1.00 0.00 C ATOM 170 CG PHE A 12 10.337 -0.065 2.236 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.121 0.973 1.751 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.101 -1.157 1.416 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.654 0.924 0.477 1.00 0.00 C ATOM 174 CE2 PHE A 12 10.633 -1.213 0.140 1.00 0.00 C ATOM 175 CZ PHE A 12 11.410 -0.170 -0.330 1.00 0.00 C ATOM 0 H PHE A 12 10.410 2.418 3.943 1.00 0.00 H new ATOM 0 HA PHE A 12 7.972 1.049 3.104 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.574 0.081 4.345 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.258 -0.959 3.837 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.317 1.830 2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.494 -1.974 1.777 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.261 1.740 0.113 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.442 -2.070 -0.488 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.825 -0.211 -1.326 1.00 0.00 H new ATOM 185 N PRO A 13 7.108 0.198 5.394 1.00 0.00 N ATOM 186 CA PRO A 13 6.404 0.016 6.675 1.00 0.00 C ATOM 187 C PRO A 13 7.323 -0.403 7.825 1.00 0.00 C ATOM 188 O PRO A 13 6.987 -0.199 8.994 1.00 0.00 O ATOM 189 CB PRO A 13 5.380 -1.082 6.370 1.00 0.00 C ATOM 190 CG PRO A 13 5.194 -1.024 4.893 1.00 0.00 C ATOM 191 CD PRO A 13 6.532 -0.645 4.332 1.00 0.00 C ATOM 0 HA PRO A 13 5.962 0.951 7.017 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.742 -2.060 6.686 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.441 -0.905 6.895 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.863 -1.986 4.502 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.434 -0.291 4.622 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.149 -1.521 4.132 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.437 -0.101 3.392 1.00 0.00 H new ATOM 199 N ASP A 14 8.477 -0.983 7.496 1.00 0.00 N ATOM 200 CA ASP A 14 9.430 -1.418 8.514 1.00 0.00 C ATOM 201 C ASP A 14 10.221 -0.227 9.064 1.00 0.00 C ATOM 202 O ASP A 14 10.650 -0.241 10.220 1.00 0.00 O ATOM 203 CB ASP A 14 10.397 -2.461 7.933 1.00 0.00 C ATOM 204 CG ASP A 14 11.523 -1.844 7.115 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.231 -1.118 6.141 1.00 0.00 O ATOM 206 OD2 ASP A 14 12.699 -2.086 7.455 1.00 0.00 O ATOM 0 H ASP A 14 8.773 -1.162 6.536 1.00 0.00 H new ATOM 0 HA ASP A 14 8.867 -1.870 9.331 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.826 -3.043 8.748 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.838 -3.155 7.305 1.00 0.00 H new TER 211 ASP A 14