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 122:sc= 1.84 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.8 USER MOD Single : A 1 GLY N :NH3+ 167:sc= 1.21 (180deg=0.933) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.084 -6.773 1.753 1.00 0.00 N ATOM 2 CA GLY A 1 6.003 -6.491 3.213 1.00 0.00 C ATOM 3 C GLY A 1 6.779 -5.250 3.624 1.00 0.00 C ATOM 4 O GLY A 1 6.241 -4.379 4.310 1.00 0.00 O ATOM 0 H1 GLY A 1 5.730 -7.733 1.565 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.505 -6.083 1.233 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.073 -6.701 1.440 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.957 -6.369 3.496 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.384 -7.350 3.765 1.00 0.00 H new ATOM 10 N ARG A 2 8.046 -5.169 3.208 1.00 0.00 N ATOM 11 CA ARG A 2 8.897 -4.024 3.542 1.00 0.00 C ATOM 12 C ARG A 2 8.695 -2.870 2.564 1.00 0.00 C ATOM 13 O ARG A 2 8.163 -3.055 1.471 1.00 0.00 O ATOM 14 CB ARG A 2 10.375 -4.427 3.558 1.00 0.00 C ATOM 15 CG ARG A 2 10.890 -4.918 2.214 1.00 0.00 C ATOM 16 CD ARG A 2 12.411 -4.917 2.152 1.00 0.00 C ATOM 17 NE ARG A 2 13.022 -5.722 3.210 1.00 0.00 N ATOM 18 CZ ARG A 2 14.338 -5.891 3.348 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.187 -5.326 2.491 1.00 0.00 N ATOM 20 NH2 ARG A 2 14.810 -6.629 4.347 1.00 0.00 N ATOM 0 H ARG A 2 8.504 -5.882 2.640 1.00 0.00 H new ATOM 0 HA ARG A 2 8.605 -3.690 4.538 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.972 -3.572 3.875 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.521 -5.211 4.301 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.520 -5.927 2.031 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.494 -4.284 1.420 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.731 -5.297 1.182 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.773 -3.891 2.227 1.00 0.00 H new ATOM 0 HE ARG A 2 12.406 -6.181 3.881 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.832 -4.758 1.721 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.192 -5.461 2.605 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.166 -7.065 5.007 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.816 -6.759 4.454 1.00 0.00 H new ATOM 34 N CYS A 3 9.143 -1.683 2.975 1.00 0.00 N ATOM 35 CA CYS A 3 9.046 -0.472 2.153 1.00 0.00 C ATOM 36 C CYS A 3 10.126 0.531 2.555 1.00 0.00 C ATOM 37 O CYS A 3 10.355 0.760 3.744 1.00 0.00 O ATOM 38 CB CYS A 3 7.666 0.187 2.294 1.00 0.00 C ATOM 39 SG CYS A 3 6.259 -0.874 1.821 1.00 0.00 S ATOM 0 H CYS A 3 9.582 -1.532 3.883 1.00 0.00 H new ATOM 0 HA CYS A 3 9.189 -0.767 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.533 0.502 3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.645 1.088 1.681 1.00 0.00 H new ATOM 44 N THR A 4 10.784 1.130 1.559 1.00 0.00 N ATOM 45 CA THR A 4 11.837 2.115 1.820 1.00 0.00 C ATOM 46 C THR A 4 11.261 3.364 2.487 1.00 0.00 C ATOM 47 O THR A 4 10.045 3.570 2.493 1.00 0.00 O ATOM 48 CB THR A 4 12.575 2.543 0.531 1.00 0.00 C ATOM 49 OG1 THR A 4 11.683 3.254 -0.334 1.00 0.00 O ATOM 50 CG2 THR A 4 13.146 1.341 -0.208 1.00 0.00 C ATOM 0 H THR A 4 10.608 0.952 0.570 1.00 0.00 H new ATOM 0 HA THR A 4 12.551 1.628 2.485 1.00 0.00 H new ATOM 0 HB THR A 4 13.401 3.192 0.822 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.045 4.146 -0.515 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.658 1.678 -1.109 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.853 0.819 0.437 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.337 0.664 -0.482 1.00 0.00 H new ATOM 58 N LYS A 5 12.138 4.202 3.038 1.00 0.00 N ATOM 59 CA LYS A 5 11.708 5.437 3.695 1.00 0.00 C ATOM 60 C LYS A 5 11.646 6.608 2.703 1.00 0.00 C ATOM 61 O LYS A 5 11.838 7.765 3.083 1.00 0.00 O ATOM 62 CB LYS A 5 12.633 5.788 4.873 1.00 0.00 C ATOM 63 CG LYS A 5 14.082 6.054 4.481 1.00 0.00 C ATOM 64 CD LYS A 5 14.930 4.792 4.550 1.00 0.00 C ATOM 65 CE LYS A 5 16.358 5.056 4.100 1.00 0.00 C ATOM 66 NZ LYS A 5 17.222 3.850 4.243 1.00 0.00 N ATOM 0 H LYS A 5 13.147 4.050 3.043 1.00 0.00 H new ATOM 0 HA LYS A 5 10.704 5.265 4.082 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.239 6.670 5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.609 4.971 5.594 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.116 6.459 3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.504 6.811 5.142 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.934 4.410 5.571 1.00 0.00 H new ATOM 0 HD3 LYS A 5 14.486 4.019 3.922 1.00 0.00 H new ATOM 0 HE2 LYS A 5 16.356 5.379 3.059 1.00 0.00 H new ATOM 0 HE3 LYS A 5 16.777 5.874 4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.186 4.074 3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 17.246 3.556 5.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 16.837 3.077 3.663 1.00 0.00 H new ATOM 80 N SER A 6 11.365 6.300 1.433 1.00 0.00 N ATOM 81 CA SER A 6 11.267 7.321 0.390 1.00 0.00 C ATOM 82 C SER A 6 9.825 7.466 -0.097 1.00 0.00 C ATOM 83 O SER A 6 8.913 6.831 0.437 1.00 0.00 O ATOM 84 CB SER A 6 12.183 6.966 -0.786 1.00 0.00 C ATOM 85 OG SER A 6 11.771 5.764 -1.416 1.00 0.00 O ATOM 0 H SER A 6 11.201 5.349 1.104 1.00 0.00 H new ATOM 0 HA SER A 6 11.584 8.273 0.815 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.178 7.779 -1.512 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.208 6.860 -0.432 1.00 0.00 H new ATOM 0 HG SER A 6 12.373 5.563 -2.163 1.00 0.00 H new ATOM 91 N ILE A 7 9.628 8.303 -1.117 1.00 0.00 N ATOM 92 CA ILE A 7 8.298 8.527 -1.680 1.00 0.00 C ATOM 93 C ILE A 7 8.362 8.646 -3.205 1.00 0.00 C ATOM 94 O ILE A 7 8.970 9.578 -3.736 1.00 0.00 O ATOM 95 CB ILE A 7 7.630 9.807 -1.112 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.489 9.735 0.414 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.265 10.025 -1.753 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.785 9.959 1.163 1.00 0.00 C ATOM 0 H ILE A 7 10.372 8.835 -1.568 1.00 0.00 H new ATOM 0 HA ILE A 7 7.697 7.663 -1.398 1.00 0.00 H new ATOM 0 HB ILE A 7 8.276 10.652 -1.353 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.761 10.479 0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.088 8.759 0.686 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.810 10.927 -1.343 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.383 10.136 -2.831 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.624 9.169 -1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.602 9.892 2.235 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.510 9.199 0.871 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.178 10.947 0.923 1.00 0.00 H new ATOM 110 N PRO A 8 7.723 7.706 -3.932 1.00 0.00 N ATOM 111 CA PRO A 8 6.990 6.581 -3.337 1.00 0.00 C ATOM 112 C PRO A 8 7.932 5.531 -2.741 1.00 0.00 C ATOM 113 O PRO A 8 8.964 5.211 -3.333 1.00 0.00 O ATOM 114 CB PRO A 8 6.203 5.985 -4.517 1.00 0.00 C ATOM 115 CG PRO A 8 6.375 6.949 -5.647 1.00 0.00 C ATOM 116 CD PRO A 8 7.673 7.656 -5.396 1.00 0.00 C ATOM 0 HA PRO A 8 6.355 6.904 -2.512 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.583 4.999 -4.783 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.150 5.863 -4.263 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.394 6.428 -6.604 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.547 7.657 -5.685 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.520 7.112 -5.814 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.685 8.652 -5.838 1.00 0.00 H new ATOM 124 N PRO A 9 7.586 4.979 -1.560 1.00 0.00 N ATOM 125 CA PRO A 9 8.407 3.959 -0.890 1.00 0.00 C ATOM 126 C PRO A 9 8.554 2.690 -1.723 1.00 0.00 C ATOM 127 O PRO A 9 7.563 2.140 -2.209 1.00 0.00 O ATOM 128 CB PRO A 9 7.627 3.641 0.393 1.00 0.00 C ATOM 129 CG PRO A 9 6.240 4.119 0.131 1.00 0.00 C ATOM 130 CD PRO A 9 6.374 5.298 -0.788 1.00 0.00 C ATOM 0 HA PRO A 9 9.421 4.320 -0.717 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.642 2.573 0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.062 4.147 1.255 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.637 3.335 -0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.743 4.402 1.059 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.502 5.408 -1.433 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.482 6.231 -0.235 1.00 0.00 H new ATOM 138 N ILE A 10 9.790 2.217 -1.867 1.00 0.00 N ATOM 139 CA ILE A 10 10.055 0.999 -2.622 1.00 0.00 C ATOM 140 C ILE A 10 9.729 -0.212 -1.756 1.00 0.00 C ATOM 141 O ILE A 10 10.522 -0.603 -0.898 1.00 0.00 O ATOM 142 CB ILE A 10 11.529 0.914 -3.088 1.00 0.00 C ATOM 143 CG1 ILE A 10 11.963 2.222 -3.759 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.720 -0.260 -4.039 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.094 2.623 -4.929 1.00 0.00 C ATOM 0 H ILE A 10 10.620 2.658 -1.471 1.00 0.00 H new ATOM 0 HA ILE A 10 9.425 1.015 -3.511 1.00 0.00 H new ATOM 0 HB ILE A 10 12.156 0.756 -2.210 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.951 3.021 -3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.993 2.120 -4.101 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.762 -0.305 -4.357 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.455 -1.187 -3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.080 -0.129 -4.911 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.462 3.557 -5.352 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.125 1.843 -5.690 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.067 2.758 -4.590 1.00 0.00 H new ATOM 157 N CYS A 11 8.547 -0.783 -1.963 1.00 0.00 N ATOM 158 CA CYS A 11 8.113 -1.930 -1.176 1.00 0.00 C ATOM 159 C CYS A 11 8.575 -3.252 -1.785 1.00 0.00 C ATOM 160 O CYS A 11 8.312 -3.539 -2.954 1.00 0.00 O ATOM 161 CB CYS A 11 6.591 -1.919 -1.014 1.00 0.00 C ATOM 162 SG CYS A 11 5.949 -0.452 -0.142 1.00 0.00 S ATOM 0 H CYS A 11 7.876 -0.472 -2.665 1.00 0.00 H new ATOM 0 HA CYS A 11 8.578 -1.846 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.130 -1.973 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.287 -2.814 -0.471 1.00 0.00 H new ATOM 167 N PHE A 12 9.250 -4.059 -0.964 1.00 0.00 N ATOM 168 CA PHE A 12 9.743 -5.368 -1.385 1.00 0.00 C ATOM 169 C PHE A 12 8.912 -6.470 -0.724 1.00 0.00 C ATOM 170 O PHE A 12 8.501 -6.330 0.432 1.00 0.00 O ATOM 171 CB PHE A 12 11.222 -5.557 -1.014 1.00 0.00 C ATOM 172 CG PHE A 12 12.140 -4.471 -1.508 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.089 -3.197 -0.965 1.00 0.00 C ATOM 174 CD2 PHE A 12 13.056 -4.727 -2.517 1.00 0.00 C ATOM 175 CE1 PHE A 12 12.933 -2.200 -1.417 1.00 0.00 C ATOM 176 CE2 PHE A 12 13.902 -3.734 -2.973 1.00 0.00 C ATOM 177 CZ PHE A 12 13.840 -2.469 -2.422 1.00 0.00 C ATOM 0 H PHE A 12 9.468 -3.824 0.004 1.00 0.00 H new ATOM 0 HA PHE A 12 9.650 -5.428 -2.469 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.305 -5.618 0.071 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.563 -6.512 -1.414 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.381 -2.980 -0.179 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.109 -5.714 -2.952 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.883 -1.212 -0.984 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.611 -3.947 -3.759 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.500 -1.692 -2.777 1.00 0.00 H new ATOM 187 N PRO A 13 8.657 -7.583 -1.444 1.00 0.00 N ATOM 188 CA PRO A 13 7.874 -8.712 -0.922 1.00 0.00 C ATOM 189 C PRO A 13 8.378 -9.203 0.435 1.00 0.00 C ATOM 190 O PRO A 13 7.581 -9.562 1.304 1.00 0.00 O ATOM 191 CB PRO A 13 8.046 -9.809 -1.985 1.00 0.00 C ATOM 192 CG PRO A 13 9.138 -9.334 -2.885 1.00 0.00 C ATOM 193 CD PRO A 13 9.112 -7.835 -2.818 1.00 0.00 C ATOM 0 HA PRO A 13 6.835 -8.428 -0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.305 -10.762 -1.525 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.121 -9.964 -2.540 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.104 -9.722 -2.563 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.980 -9.681 -3.906 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.096 -7.404 -3.005 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.432 -7.408 -3.555 1.00 0.00 H new ATOM 201 N ASP A 14 9.701 -9.216 0.613 1.00 0.00 N ATOM 202 CA ASP A 14 10.305 -9.662 1.868 1.00 0.00 C ATOM 203 C ASP A 14 10.210 -8.565 2.937 1.00 0.00 C ATOM 204 O ASP A 14 9.086 -8.307 3.417 1.00 0.00 O ATOM 205 CB ASP A 14 11.769 -10.073 1.642 1.00 0.00 C ATOM 206 CG ASP A 14 11.914 -11.271 0.719 1.00 0.00 C ATOM 207 OD1 ASP A 14 11.521 -11.166 -0.463 1.00 0.00 O ATOM 208 OD2 ASP A 14 12.423 -12.314 1.180 1.00 0.00 O ATOM 209 OXT ASP A 14 11.254 -7.971 3.286 1.00 0.00 O ATOM 0 H ASP A 14 10.373 -8.923 -0.096 1.00 0.00 H new ATOM 0 HA ASP A 14 9.753 -10.532 2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.317 -9.229 1.222 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.228 -10.304 2.603 1.00 0.00 H new TER 214 ASP A 14