USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 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 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 3 SEC H2 : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 3 SEC H : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H2 : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0168 (180deg=-0.0168) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.276 2.771 0.944 1.00 0.00 N ATOM 2 CA GLY A 1 -9.147 2.091 0.003 1.00 0.00 C ATOM 3 C GLY A 1 -8.369 1.210 -0.951 1.00 0.00 C ATOM 4 O GLY A 1 -8.810 0.122 -1.313 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.847 3.364 1.580 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.753 2.068 1.504 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.603 3.369 0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.869 1.485 0.550 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.714 2.828 -0.565 1.00 0.00 H new ATOM 8 N SEC A 2 -7.186 1.668 -1.323 1.00 0.00 N ATOM 9 CA SEC A 2 -6.309 0.918 -2.206 1.00 0.00 C ATOM 10 CB SEC A 2 -5.586 1.862 -3.175 1.00 0.00 C ATOM 11 SE SEC A 2 -4.427 0.918 -4.468 1.00 0.00 SE ATOM 12 C SEC A 2 -5.319 0.179 -1.339 1.00 0.00 C ATOM 13 O SEC A 2 -4.126 0.343 -1.463 1.00 0.00 O ATOM 0 HA SEC A 2 -6.883 0.215 -2.809 1.00 0.00 H new ATOM 18 N SEC A 3 -5.832 -0.561 -0.390 1.00 0.00 N ATOM 19 CA SEC A 3 -4.976 -1.243 0.565 1.00 0.00 C ATOM 20 CB SEC A 3 -5.665 -1.209 1.920 1.00 0.00 C ATOM 21 SE SEC A 3 -4.405 -0.992 3.415 1.00 0.00 SE ATOM 22 C SEC A 3 -4.689 -2.686 0.148 1.00 0.00 C ATOM 23 O SEC A 3 -4.085 -3.455 0.893 1.00 0.00 O ATOM 0 HA SEC A 3 -4.013 -0.734 0.609 1.00 0.00 H new ATOM 28 N SER A 4 -5.147 -3.045 -1.032 1.00 0.00 N ATOM 29 CA SER A 4 -4.979 -4.403 -1.554 1.00 0.00 C ATOM 30 C SER A 4 -3.706 -4.576 -2.401 1.00 0.00 C ATOM 31 O SER A 4 -3.680 -5.393 -3.321 1.00 0.00 O ATOM 32 CB SER A 4 -6.205 -4.771 -2.386 1.00 0.00 C ATOM 33 OG SER A 4 -7.400 -4.462 -1.687 1.00 0.00 O ATOM 0 H SER A 4 -5.645 -2.415 -1.661 1.00 0.00 H new ATOM 0 HA SER A 4 -4.874 -5.068 -0.697 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.183 -4.232 -3.333 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.182 -5.834 -2.624 1.00 0.00 H new ATOM 0 HG SER A 4 -8.173 -4.704 -2.238 1.00 0.00 H new ATOM 39 N ASP A 5 -2.654 -3.834 -2.081 1.00 0.00 N ATOM 40 CA ASP A 5 -1.385 -3.937 -2.810 1.00 0.00 C ATOM 41 C ASP A 5 -0.225 -3.552 -1.900 1.00 0.00 C ATOM 42 O ASP A 5 -0.348 -2.628 -1.107 1.00 0.00 O ATOM 43 CB ASP A 5 -1.397 -3.043 -4.059 1.00 0.00 C ATOM 44 CG ASP A 5 -0.012 -2.862 -4.665 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.493 -3.795 -5.330 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.597 -1.796 -4.446 1.00 0.00 O ATOM 0 H ASP A 5 -2.649 -3.152 -1.322 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.258 -4.971 -3.131 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.062 -3.478 -4.806 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.805 -2.067 -3.798 1.00 0.00 H new ATOM 51 N PRO A 6 0.912 -4.263 -1.977 1.00 0.00 N ATOM 52 CA PRO A 6 2.088 -3.991 -1.136 1.00 0.00 C ATOM 53 C PRO A 6 2.543 -2.525 -1.141 1.00 0.00 C ATOM 54 O PRO A 6 3.047 -2.032 -0.135 1.00 0.00 O ATOM 55 CB PRO A 6 3.171 -4.883 -1.744 1.00 0.00 C ATOM 56 CG PRO A 6 2.424 -6.007 -2.371 1.00 0.00 C ATOM 57 CD PRO A 6 1.134 -5.418 -2.871 1.00 0.00 C ATOM 0 HA PRO A 6 1.867 -4.192 -0.088 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.763 -4.341 -2.481 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.862 -5.243 -0.982 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.995 -6.447 -3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.236 -6.802 -1.649 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.211 -5.109 -3.914 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.315 -6.135 -2.811 1.00 0.00 H new ATOM 65 N ARG A 7 2.362 -1.828 -2.257 1.00 0.00 N ATOM 66 CA ARG A 7 2.762 -0.420 -2.353 1.00 0.00 C ATOM 67 C ARG A 7 1.559 0.483 -2.330 1.00 0.00 C ATOM 68 O ARG A 7 1.572 1.606 -2.838 1.00 0.00 O ATOM 69 CB ARG A 7 3.529 -0.160 -3.623 1.00 0.00 C ATOM 70 CG ARG A 7 4.850 -0.887 -3.682 1.00 0.00 C ATOM 71 CD ARG A 7 5.336 -1.057 -5.120 1.00 0.00 C ATOM 72 NE ARG A 7 4.229 -1.263 -6.073 1.00 0.00 N ATOM 73 CZ ARG A 7 3.340 -2.269 -6.021 1.00 0.00 C ATOM 74 NH1 ARG A 7 3.470 -3.252 -5.137 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.324 -2.301 -6.875 1.00 0.00 N ATOM 0 H ARG A 7 1.944 -2.208 -3.106 1.00 0.00 H new ATOM 0 HA ARG A 7 3.397 -0.209 -1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.919 -0.459 -4.475 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.707 0.911 -3.719 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.595 -0.336 -3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.748 -1.866 -3.214 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.904 -0.174 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.017 -1.906 -5.171 1.00 0.00 H new ATOM 0 HE ARG A 7 4.131 -0.588 -6.832 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.254 -3.251 -4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.786 -4.008 -5.111 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.219 -1.562 -7.570 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.649 -3.065 -6.836 1.00 0.00 H new ATOM 89 N SEC A 8 0.529 -0.028 -1.746 1.00 0.00 N ATOM 90 CA SEC A 8 -0.716 0.678 -1.637 1.00 0.00 C ATOM 91 CB SEC A 8 -1.669 0.212 -2.738 1.00 0.00 C ATOM 92 SE SEC A 8 -2.338 1.703 -3.851 1.00 0.00 SE ATOM 93 C SEC A 8 -1.290 0.460 -0.245 1.00 0.00 C ATOM 94 O SEC A 8 -2.101 1.248 0.235 1.00 0.00 O ATOM 0 HA SEC A 8 -0.564 1.749 -1.772 1.00 0.00 H new ATOM 0 H SEC A 8 0.883 -0.563 -0.953 1.00 0.00 H new ATOM 99 N ALA A 9 -0.827 -0.601 0.418 1.00 0.00 N ATOM 100 CA ALA A 9 -1.253 -0.909 1.771 1.00 0.00 C ATOM 101 C ALA A 9 -0.873 0.248 2.670 1.00 0.00 C ATOM 102 O ALA A 9 -1.681 0.753 3.438 1.00 0.00 O ATOM 103 CB ALA A 9 -0.622 -2.206 2.255 1.00 0.00 C ATOM 0 H ALA A 9 -0.153 -1.261 0.031 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.334 -1.049 1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.956 -2.416 3.271 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.921 -3.023 1.599 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.464 -2.109 2.243 1.00 0.00 H new ATOM 109 N TRP A 10 0.353 0.712 2.513 1.00 0.00 N ATOM 110 CA TRP A 10 0.811 1.859 3.267 1.00 0.00 C ATOM 111 C TRP A 10 0.530 3.138 2.493 1.00 0.00 C ATOM 112 O TRP A 10 1.288 4.105 2.548 1.00 0.00 O ATOM 113 CB TRP A 10 2.291 1.751 3.663 1.00 0.00 C ATOM 114 CG TRP A 10 3.237 1.122 2.668 1.00 0.00 C ATOM 115 CD1 TRP A 10 3.979 -0.003 2.890 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.605 1.586 1.351 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.778 -0.269 1.810 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.570 0.686 0.855 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.222 2.662 0.538 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.157 0.833 -0.399 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.805 2.803 -0.706 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.764 1.895 -1.162 1.00 0.00 C ATOM 0 H TRP A 10 1.043 0.315 1.875 1.00 0.00 H new ATOM 0 HA TRP A 10 0.251 1.886 4.202 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.654 2.755 3.883 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.350 1.180 4.590 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.941 -0.599 3.790 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.425 -1.054 1.731 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.482 3.370 0.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.897 0.132 -0.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.515 3.630 -1.337 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.204 2.036 -2.138 1.00 0.00 H new ATOM 133 N ARG A 11 -0.583 3.125 1.772 1.00 0.00 N ATOM 134 CA ARG A 11 -0.999 4.264 0.977 1.00 0.00 C ATOM 135 C ARG A 11 -2.532 4.315 0.892 1.00 0.00 C ATOM 136 O ARG A 11 -3.100 5.115 0.148 1.00 0.00 O ATOM 137 CB ARG A 11 -0.396 4.165 -0.428 1.00 0.00 C ATOM 138 CG ARG A 11 -0.303 5.497 -1.153 1.00 0.00 C ATOM 139 CD ARG A 11 0.167 5.318 -2.589 1.00 0.00 C ATOM 140 NE ARG A 11 -0.846 4.672 -3.427 1.00 0.00 N ATOM 141 CZ ARG A 11 -1.979 5.260 -3.827 1.00 0.00 C ATOM 142 NH1 ARG A 11 -2.232 6.524 -3.498 1.00 0.00 N ATOM 143 NH2 ARG A 11 -2.856 4.581 -4.559 1.00 0.00 N ATOM 0 H ARG A 11 -1.217 2.328 1.724 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.644 5.179 1.452 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.602 3.732 -0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.998 3.479 -1.024 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.278 5.985 -1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.386 6.154 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.418 6.291 -3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.079 4.721 -2.599 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.676 3.711 -3.725 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.561 7.049 -2.938 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.097 6.968 -3.806 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.665 3.612 -4.815 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.720 5.028 -4.864 1.00 0.00 H new ATOM 157 N SEC A 12 -3.196 3.441 1.650 1.00 0.00 N ATOM 158 CA SEC A 12 -4.650 3.367 1.660 1.00 0.00 C ATOM 159 CB SEC A 12 -5.105 1.930 1.952 1.00 0.00 C ATOM 160 SE SEC A 12 -4.606 1.295 3.762 1.00 0.00 SE ATOM 161 C SEC A 12 -5.242 4.318 2.696 1.00 0.00 C ATOM 162 O SEC A 12 -6.347 4.834 2.516 1.00 0.00 O ATOM 0 HA SEC A 12 -5.009 3.666 0.675 1.00 0.00 H new TER 167 SEC A 12