USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 106 hydrogens (9 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 NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.221 (180deg=-0.221) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.909 -2.134 1.091 1.00 0.00 N ATOM 2 CA GLY A 1 -7.091 -3.254 1.500 1.00 0.00 C ATOM 3 C GLY A 1 -5.814 -3.397 0.711 1.00 0.00 C ATOM 4 O GLY A 1 -4.930 -4.154 1.091 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.768 -2.099 1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.844 -3.145 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.672 -4.171 1.402 1.00 0.00 H new ATOM 8 N ARG A 2 -5.707 -2.687 -0.376 1.00 0.00 N ATOM 9 CA ARG A 2 -4.519 -2.770 -1.208 1.00 0.00 C ATOM 10 C ARG A 2 -3.441 -1.825 -0.724 1.00 0.00 C ATOM 11 O ARG A 2 -3.590 -0.623 -0.810 1.00 0.00 O ATOM 12 CB ARG A 2 -4.854 -2.447 -2.645 1.00 0.00 C ATOM 13 CG ARG A 2 -5.738 -3.466 -3.336 1.00 0.00 C ATOM 14 CD ARG A 2 -6.233 -2.927 -4.662 1.00 0.00 C ATOM 15 NE ARG A 2 -7.079 -1.755 -4.445 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.220 -0.723 -5.266 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.732 -0.759 -6.492 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.909 0.326 -4.862 1.00 0.00 N ATOM 0 H ARG A 2 -6.421 -2.042 -0.715 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.146 -3.792 -1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.348 -1.476 -2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.925 -2.352 -3.207 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.181 -4.389 -3.497 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.586 -3.713 -2.698 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.386 -2.661 -5.294 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.795 -3.698 -5.190 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.614 -1.728 -3.577 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.238 -1.589 -6.820 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.849 0.043 -7.111 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.324 0.336 -3.930 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.027 1.128 -5.481 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.395 -2.373 -0.201 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.242 -1.612 0.217 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.254 -1.275 1.718 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.291 -0.268 2.040 1.00 0.00 N HETATM 36 ND RVJ A 3 1.071 -0.450 2.282 1.00 0.00 N HETATM 37 NE RVJ A 3 1.625 0.697 2.426 1.00 0.00 N HETATM 38 C RVJ A 3 0.028 -2.316 -0.182 1.00 0.00 C HETATM 39 O RVJ A 3 0.438 -3.295 0.447 1.00 0.00 O ATOM 44 N THR A 4 0.635 -1.836 -1.227 1.00 0.00 N ATOM 45 CA THR A 4 1.848 -2.406 -1.729 1.00 0.00 C ATOM 46 C THR A 4 3.019 -1.839 -0.928 1.00 0.00 C ATOM 47 O THR A 4 3.128 -0.630 -0.752 1.00 0.00 O ATOM 48 CB THR A 4 1.994 -2.070 -3.215 1.00 0.00 C ATOM 49 OG1 THR A 4 0.742 -2.368 -3.869 1.00 0.00 O ATOM 50 CG2 THR A 4 3.099 -2.901 -3.860 1.00 0.00 C ATOM 0 H THR A 4 0.299 -1.032 -1.758 1.00 0.00 H new ATOM 0 HA THR A 4 1.832 -3.491 -1.624 1.00 0.00 H new ATOM 0 HB THR A 4 2.253 -1.016 -3.318 1.00 0.00 H new ATOM 0 HG1 THR A 4 0.813 -2.158 -4.824 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.180 -2.641 -4.916 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.046 -2.696 -3.362 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.861 -3.960 -3.764 1.00 0.00 H new ATOM 58 N LYS A 5 3.871 -2.717 -0.446 1.00 0.00 N ATOM 59 CA LYS A 5 4.956 -2.355 0.454 1.00 0.00 C ATOM 60 C LYS A 5 6.222 -1.893 -0.268 1.00 0.00 C ATOM 61 O LYS A 5 7.254 -1.636 0.368 1.00 0.00 O ATOM 62 CB LYS A 5 5.230 -3.529 1.372 1.00 0.00 C ATOM 63 CG LYS A 5 4.026 -3.875 2.230 1.00 0.00 C ATOM 64 CD LYS A 5 4.173 -5.225 2.876 1.00 0.00 C ATOM 65 CE LYS A 5 2.978 -5.524 3.772 1.00 0.00 C ATOM 66 NZ LYS A 5 3.078 -6.836 4.450 1.00 0.00 N ATOM 0 H LYS A 5 3.834 -3.712 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 5 4.640 -1.489 1.036 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.511 -4.397 0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.078 -3.296 2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.898 -3.115 3.001 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.126 -3.861 1.616 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.260 -5.994 2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.091 -5.255 3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.888 -4.739 4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.067 -5.499 3.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.238 -6.984 5.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.135 -7.591 3.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.931 -6.855 5.045 1.00 0.00 H new ATOM 80 N SER A 6 6.137 -1.773 -1.564 1.00 0.00 N ATOM 81 CA SER A 6 7.233 -1.268 -2.357 1.00 0.00 C ATOM 82 C SER A 6 7.222 0.234 -2.167 1.00 0.00 C ATOM 83 O SER A 6 6.152 0.821 -2.087 1.00 0.00 O ATOM 84 CB SER A 6 7.020 -1.621 -3.836 1.00 0.00 C ATOM 85 OG SER A 6 8.148 -1.294 -4.646 1.00 0.00 O ATOM 0 H SER A 6 5.308 -2.021 -2.104 1.00 0.00 H new ATOM 0 HA SER A 6 8.186 -1.702 -2.053 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.810 -2.687 -3.925 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.143 -1.092 -4.209 1.00 0.00 H new ATOM 0 HG SER A 6 7.964 -1.539 -5.577 1.00 0.00 H new ATOM 91 N ILE A 7 8.367 0.843 -2.083 1.00 0.00 N ATOM 92 CA ILE A 7 8.413 2.263 -1.795 1.00 0.00 C ATOM 93 C ILE A 7 8.434 3.090 -3.080 1.00 0.00 C ATOM 94 O ILE A 7 9.089 2.708 -4.061 1.00 0.00 O ATOM 95 CB ILE A 7 9.587 2.669 -0.844 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.962 2.374 -1.467 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.444 1.947 0.494 1.00 0.00 C ATOM 98 CD1 ILE A 7 12.138 2.833 -0.624 1.00 0.00 C ATOM 0 H ILE A 7 9.275 0.395 -2.206 1.00 0.00 H new ATOM 0 HA ILE A 7 7.494 2.487 -1.253 1.00 0.00 H new ATOM 0 HB ILE A 7 9.529 3.746 -0.685 1.00 0.00 H new ATOM 0 HG12 ILE A 7 11.048 1.301 -1.638 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.018 2.857 -2.442 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.264 2.234 1.152 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.496 2.221 0.956 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.470 0.870 0.331 1.00 0.00 H new ATOM 0 HD11 ILE A 7 13.069 2.587 -1.134 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.080 3.911 -0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.111 2.330 0.343 1.00 0.00 H new ATOM 110 N PRO A 8 7.688 4.213 -3.123 1.00 0.00 N ATOM 111 CA PRO A 8 6.836 4.675 -2.007 1.00 0.00 C ATOM 112 C PRO A 8 5.545 3.839 -1.891 1.00 0.00 C ATOM 113 O PRO A 8 4.876 3.573 -2.901 1.00 0.00 O ATOM 114 CB PRO A 8 6.514 6.117 -2.397 1.00 0.00 C ATOM 115 CG PRO A 8 6.560 6.120 -3.882 1.00 0.00 C ATOM 116 CD PRO A 8 7.615 5.122 -4.276 1.00 0.00 C ATOM 0 HA PRO A 8 7.325 4.583 -1.037 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.533 6.418 -2.030 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.239 6.813 -1.976 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.591 5.847 -4.301 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.803 7.113 -4.261 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.342 4.590 -5.188 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.573 5.606 -4.464 1.00 0.00 H new ATOM 124 N PRO A 9 5.184 3.409 -0.673 1.00 0.00 N ATOM 125 CA PRO A 9 4.049 2.522 -0.469 1.00 0.00 C ATOM 126 C PRO A 9 2.709 3.198 -0.741 1.00 0.00 C ATOM 127 O PRO A 9 2.391 4.263 -0.181 1.00 0.00 O ATOM 128 CB PRO A 9 4.171 2.113 0.992 1.00 0.00 C ATOM 129 CG PRO A 9 4.870 3.244 1.638 1.00 0.00 C ATOM 130 CD PRO A 9 5.832 3.765 0.606 1.00 0.00 C ATOM 0 HA PRO A 9 4.069 1.678 -1.159 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.192 1.944 1.440 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.734 1.186 1.099 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.166 4.018 1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.396 2.919 2.536 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.976 4.841 0.698 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.814 3.302 0.702 1.00 0.00 H new ATOM 138 N ILE A 10 1.963 2.619 -1.634 1.00 0.00 N ATOM 139 CA ILE A 10 0.684 3.084 -1.968 1.00 0.00 C ATOM 140 C ILE A 10 -0.367 2.204 -1.306 1.00 0.00 C ATOM 141 O ILE A 10 -0.463 0.996 -1.589 1.00 0.00 O ATOM 142 CB ILE A 10 0.501 3.130 -3.503 1.00 0.00 C ATOM 143 CG1 ILE A 10 0.920 1.798 -4.178 1.00 0.00 C ATOM 144 CG2 ILE A 10 1.265 4.311 -4.096 1.00 0.00 C ATOM 145 CD1 ILE A 10 0.694 1.763 -5.679 1.00 0.00 C ATOM 0 H ILE A 10 2.250 1.790 -2.154 1.00 0.00 H new ATOM 0 HA ILE A 10 0.564 4.102 -1.599 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.561 3.267 -3.705 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.976 1.618 -3.977 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.364 0.980 -3.719 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.126 4.329 -5.177 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.890 5.240 -3.666 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.326 4.209 -3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.013 0.798 -6.073 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.365 1.909 -5.891 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.272 2.557 -6.153 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.724 1.656 2.298 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.481 1.075 2.064 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.789 1.807 1.808 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.111 2.035 0.319 1.00 0.00 C HETATM 161 C 2AG A 11 -3.471 2.664 0.148 1.00 0.00 C HETATM 162 O 2AG A 11 -3.669 3.865 0.387 1.00 0.00 O HETATM 163 N 2AG A 11 -1.096 2.775 -0.376 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.603 1.240 2.260 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.755 2.773 2.312 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.129 1.049 -0.145 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.811 2.742 2.313 1.00 0.00 H new ATOM 169 N PHE A 12 -4.383 1.855 -0.281 1.00 0.00 N ATOM 170 CA PHE A 12 -5.742 2.222 -0.531 1.00 0.00 C ATOM 171 C PHE A 12 -6.597 1.571 0.555 1.00 0.00 C ATOM 172 O PHE A 12 -6.341 0.413 0.927 1.00 0.00 O ATOM 173 CB PHE A 12 -6.148 1.719 -1.926 1.00 0.00 C ATOM 174 CG PHE A 12 -5.211 2.165 -3.024 1.00 0.00 C ATOM 175 CD1 PHE A 12 -5.326 3.422 -3.577 1.00 0.00 C ATOM 176 CD2 PHE A 12 -4.205 1.326 -3.485 1.00 0.00 C ATOM 177 CE1 PHE A 12 -4.463 3.843 -4.568 1.00 0.00 C ATOM 178 CE2 PHE A 12 -3.341 1.738 -4.476 1.00 0.00 C ATOM 179 CZ PHE A 12 -3.468 2.999 -5.019 1.00 0.00 C ATOM 0 H PHE A 12 -4.193 0.872 -0.477 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.878 3.303 -0.508 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.188 0.630 -1.913 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.154 2.072 -2.152 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.103 4.087 -3.230 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.099 0.338 -3.061 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.566 4.832 -4.990 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.565 1.074 -4.827 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.791 3.325 -5.795 1.00 0.00 H new ATOM 189 N PRO A 13 -7.629 2.270 1.058 1.00 0.00 N ATOM 190 CA PRO A 13 -8.426 1.827 2.227 1.00 0.00 C ATOM 191 C PRO A 13 -9.197 0.530 2.003 1.00 0.00 C ATOM 192 O PRO A 13 -9.664 -0.100 2.951 1.00 0.00 O ATOM 193 CB PRO A 13 -9.389 2.989 2.470 1.00 0.00 C ATOM 194 CG PRO A 13 -9.478 3.689 1.161 1.00 0.00 C ATOM 195 CD PRO A 13 -8.128 3.549 0.524 1.00 0.00 C ATOM 0 HA PRO A 13 -7.776 1.600 3.072 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.366 2.632 2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.018 3.654 3.250 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.253 3.247 0.534 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.738 4.739 1.297 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.197 3.531 -0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.471 4.378 0.788 1.00 0.00 H new ATOM 203 N ASP A 14 -9.292 0.122 0.769 1.00 0.00 N ATOM 204 CA ASP A 14 -10.002 -1.091 0.414 1.00 0.00 C ATOM 205 C ASP A 14 -9.168 -2.330 0.722 1.00 0.00 C ATOM 206 O ASP A 14 -9.659 -3.452 0.610 1.00 0.00 O ATOM 207 CB ASP A 14 -10.427 -1.090 -1.056 1.00 0.00 C ATOM 208 CG ASP A 14 -9.267 -1.085 -2.001 1.00 0.00 C ATOM 209 OD1 ASP A 14 -8.855 -2.160 -2.467 1.00 0.00 O ATOM 210 OD2 ASP A 14 -8.749 -0.003 -2.309 1.00 0.00 O ATOM 0 H ASP A 14 -8.882 0.615 -0.024 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.904 -1.121 1.025 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.043 -1.968 -1.251 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.048 -0.215 -1.248 1.00 0.00 H new TER 215 ASP A 14