USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 hydrogens (2 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.925 16.283 7.522 1.00 0.00 N ATOM 2 CA GLY A 1 14.718 14.812 7.457 1.00 0.00 C ATOM 3 C GLY A 1 15.423 14.103 6.293 1.00 0.00 C ATOM 4 O GLY A 1 14.814 13.833 5.257 1.00 0.00 O ATOM 0 H1 GLY A 1 14.411 16.670 8.339 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.940 16.487 7.623 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.569 16.723 6.649 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.063 14.371 8.392 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.648 14.615 7.387 1.00 0.00 H new ATOM 9 N CYS A 2 16.705 13.782 6.476 1.00 0.00 N ATOM 10 CA CYS A 2 17.527 13.098 5.449 1.00 0.00 C ATOM 11 C CYS A 2 17.367 11.543 5.468 1.00 0.00 C ATOM 12 O CYS A 2 18.013 10.837 6.252 1.00 0.00 O ATOM 13 CB CYS A 2 18.981 13.565 5.673 1.00 0.00 C ATOM 14 SG CYS A 2 19.133 15.351 5.486 1.00 0.00 S ATOM 0 H CYS A 2 17.212 13.985 7.337 1.00 0.00 H new ATOM 0 HA CYS A 2 17.191 13.370 4.448 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.309 13.273 6.670 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.639 13.066 4.962 1.00 0.00 H new ATOM 19 N CYS A 3 16.499 11.023 4.583 1.00 0.00 N ATOM 20 CA CYS A 3 16.324 9.562 4.375 1.00 0.00 C ATOM 21 C CYS A 3 16.901 9.117 2.989 1.00 0.00 C ATOM 22 O CYS A 3 18.084 8.771 2.940 1.00 0.00 O ATOM 23 CB CYS A 3 14.898 9.185 4.832 1.00 0.00 C ATOM 24 SG CYS A 3 13.511 9.790 3.846 1.00 0.00 S ATOM 0 H CYS A 3 15.898 11.595 3.990 1.00 0.00 H new ATOM 0 HA CYS A 3 16.939 8.922 5.007 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.834 8.097 4.868 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.767 9.546 5.852 1.00 0.00 H new ATOM 29 N SER A 4 16.185 9.222 1.855 1.00 0.00 N ATOM 30 CA SER A 4 16.846 9.421 0.518 1.00 0.00 C ATOM 31 C SER A 4 17.445 10.866 0.305 1.00 0.00 C ATOM 32 O SER A 4 17.391 11.713 1.203 1.00 0.00 O ATOM 33 CB SER A 4 15.877 8.975 -0.603 1.00 0.00 C ATOM 34 OG SER A 4 14.740 9.828 -0.729 1.00 0.00 O ATOM 0 H SER A 4 15.167 9.176 1.819 1.00 0.00 H new ATOM 0 HA SER A 4 17.730 8.784 0.480 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.414 8.952 -1.551 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.541 7.958 -0.402 1.00 0.00 H new ATOM 0 HG SER A 4 14.164 9.501 -1.451 1.00 0.00 H new ATOM 40 N ASP A 5 18.084 11.144 -0.841 1.00 0.00 N ATOM 41 CA ASP A 5 18.821 12.421 -1.071 1.00 0.00 C ATOM 42 C ASP A 5 17.937 13.490 -1.803 1.00 0.00 C ATOM 43 O ASP A 5 17.457 14.424 -1.158 1.00 0.00 O ATOM 44 CB ASP A 5 20.172 12.041 -1.735 1.00 0.00 C ATOM 45 CG ASP A 5 21.238 13.118 -1.629 1.00 0.00 C ATOM 46 OD1 ASP A 5 22.075 13.154 -0.732 1.00 0.00 O ATOM 47 OD2 ASP A 5 21.144 14.038 -2.626 1.00 0.00 O ATOM 0 H ASP A 5 18.112 10.504 -1.635 1.00 0.00 H new ATOM 0 HA ASP A 5 19.055 12.945 -0.145 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.547 11.127 -1.275 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.998 11.819 -2.788 1.00 0.00 H new ATOM 53 N ALA A 6 17.682 13.349 -3.116 1.00 0.00 N ATOM 54 CA ALA A 6 16.771 14.258 -3.865 1.00 0.00 C ATOM 55 C ALA A 6 15.250 14.207 -3.495 1.00 0.00 C ATOM 56 O ALA A 6 14.597 15.255 -3.490 1.00 0.00 O ATOM 57 CB ALA A 6 16.985 13.962 -5.359 1.00 0.00 C ATOM 0 H ALA A 6 18.092 12.613 -3.690 1.00 0.00 H new ATOM 0 HA ALA A 6 17.039 15.276 -3.582 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.337 14.606 -5.954 1.00 0.00 H new ATOM 0 HB2 ALA A 6 18.026 14.152 -5.622 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.744 12.918 -5.561 1.00 0.00 H new ATOM 63 N ARG A 7 14.689 13.022 -3.207 1.00 0.00 N ATOM 64 CA ARG A 7 13.258 12.862 -2.795 1.00 0.00 C ATOM 65 C ARG A 7 12.941 12.895 -1.255 1.00 0.00 C ATOM 66 O ARG A 7 11.774 12.751 -0.880 1.00 0.00 O ATOM 67 CB ARG A 7 12.732 11.554 -3.456 1.00 0.00 C ATOM 68 CG ARG A 7 12.751 11.492 -5.004 1.00 0.00 C ATOM 69 CD ARG A 7 11.763 12.454 -5.695 1.00 0.00 C ATOM 70 NE ARG A 7 12.034 12.575 -7.158 1.00 0.00 N ATOM 71 CZ ARG A 7 13.017 13.306 -7.694 1.00 0.00 C ATOM 72 NH1 ARG A 7 13.857 14.011 -7.007 1.00 0.00 N ATOM 73 NH2 ARG A 7 13.160 13.320 -8.970 1.00 0.00 N ATOM 0 H ARG A 7 15.201 12.141 -3.249 1.00 0.00 H new ATOM 0 HA ARG A 7 12.737 13.753 -3.145 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.323 10.721 -3.076 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.706 11.395 -3.123 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.760 11.716 -5.352 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.525 10.473 -5.317 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.744 12.098 -5.543 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.830 13.438 -5.231 1.00 0.00 H new ATOM 0 HE ARG A 7 11.425 12.062 -7.796 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.793 14.032 -5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.583 14.546 -7.483 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.528 12.778 -9.560 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.905 13.873 -9.394 1.00 0.00 H new ATOM 86 N CYS A 8 13.929 13.119 -0.372 1.00 0.00 N ATOM 87 CA CYS A 8 13.716 13.271 1.091 1.00 0.00 C ATOM 88 C CYS A 8 14.504 14.519 1.601 1.00 0.00 C ATOM 89 O CYS A 8 13.925 15.608 1.657 1.00 0.00 O ATOM 90 CB CYS A 8 14.024 11.889 1.704 1.00 0.00 C ATOM 91 SG CYS A 8 13.595 11.747 3.438 1.00 0.00 S ATOM 0 H CYS A 8 14.907 13.201 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 8 12.699 13.509 1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.484 11.126 1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.087 11.679 1.585 1.00 0.00 H new ATOM 96 N ALA A 9 15.809 14.397 1.910 1.00 0.00 N ATOM 97 CA ALA A 9 16.719 15.565 2.048 1.00 0.00 C ATOM 98 C ALA A 9 18.228 15.164 1.997 1.00 0.00 C ATOM 99 O ALA A 9 18.648 14.078 2.410 1.00 0.00 O ATOM 100 CB ALA A 9 16.437 16.351 3.347 1.00 0.00 C ATOM 0 H ALA A 9 16.265 13.499 2.071 1.00 0.00 H new ATOM 0 HA ALA A 9 16.513 16.204 1.190 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.120 17.198 3.416 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.409 16.714 3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.582 15.697 4.207 1.00 0.00 H new ATOM 106 N TRP A 10 19.063 16.109 1.556 1.00 0.00 N ATOM 107 CA TRP A 10 20.543 16.045 1.724 1.00 0.00 C ATOM 108 C TRP A 10 21.106 16.867 2.939 1.00 0.00 C ATOM 109 O TRP A 10 21.997 16.376 3.637 1.00 0.00 O ATOM 110 CB TRP A 10 21.198 16.331 0.349 1.00 0.00 C ATOM 111 CG TRP A 10 21.026 17.712 -0.297 1.00 0.00 C ATOM 112 CD1 TRP A 10 21.933 18.776 -0.184 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.029 18.158 -1.147 1.00 0.00 C ATOM 114 NE1 TRP A 10 21.546 19.878 -0.972 1.00 0.00 N ATOM 115 CE2 TRP A 10 20.357 19.473 -1.553 1.00 0.00 C ATOM 116 CE3 TRP A 10 18.830 17.548 -1.592 1.00 0.00 C ATOM 117 CZ2 TRP A 10 19.492 20.186 -2.414 1.00 0.00 C ATOM 118 CZ3 TRP A 10 17.986 18.271 -2.437 1.00 0.00 C ATOM 119 CH2 TRP A 10 18.315 19.569 -2.845 1.00 0.00 C ATOM 0 H TRP A 10 18.745 16.947 1.070 1.00 0.00 H new ATOM 0 HA TRP A 10 20.827 15.038 2.028 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.268 16.150 0.453 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.816 15.591 -0.355 1.00 0.00 H new ATOM 0 HD1 TRP A 10 22.820 18.753 0.432 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.030 20.768 -1.088 1.00 0.00 H new ATOM 0 HE3 TRP A 10 18.574 16.545 -1.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 19.736 21.189 -2.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.066 17.822 -2.781 1.00 0.00 H new ATOM 0 HH2 TRP A 10 17.647 20.103 -3.505 1.00 0.00 H new ATOM 130 N ARG A 11 20.592 18.078 3.234 1.00 0.00 N ATOM 131 CA ARG A 11 21.126 18.949 4.321 1.00 0.00 C ATOM 132 C ARG A 11 20.568 18.569 5.738 1.00 0.00 C ATOM 133 O ARG A 11 19.423 18.898 6.071 1.00 0.00 O ATOM 134 CB ARG A 11 20.792 20.433 3.994 1.00 0.00 C ATOM 135 CG ARG A 11 21.370 21.013 2.683 1.00 0.00 C ATOM 136 CD ARG A 11 21.046 22.508 2.547 1.00 0.00 C ATOM 137 NE ARG A 11 21.572 23.059 1.271 1.00 0.00 N ATOM 138 CZ ARG A 11 20.910 23.148 0.118 1.00 0.00 C ATOM 139 NH1 ARG A 11 19.678 22.789 -0.056 1.00 0.00 N ATOM 140 NH2 ARG A 11 21.543 23.621 -0.895 1.00 0.00 N ATOM 0 H ARG A 11 19.801 18.485 2.735 1.00 0.00 H new ATOM 0 HA ARG A 11 22.205 18.800 4.363 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.707 20.536 3.960 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.145 21.049 4.821 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.450 20.869 2.664 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.961 20.470 1.831 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.967 22.654 2.592 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.477 23.054 3.387 1.00 0.00 H new ATOM 0 HE ARG A 11 22.533 23.402 1.279 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.144 22.406 0.724 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.242 22.890 -0.973 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.516 23.912 -0.798 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.073 23.706 -1.796 1.00 0.00 H new ATOM 153 N CYS A 12 21.372 17.904 6.583 1.00 0.00 N ATOM 154 CA CYS A 12 21.039 17.659 8.017 1.00 0.00 C ATOM 155 C CYS A 12 22.309 17.762 8.925 1.00 0.00 C ATOM 156 O CYS A 12 23.399 17.283 8.611 1.00 0.00 O ATOM 157 CB CYS A 12 20.365 16.279 8.160 1.00 0.00 C ATOM 158 SG CYS A 12 18.808 16.213 7.259 1.00 0.00 S ATOM 0 H CYS A 12 22.273 17.517 6.303 1.00 0.00 H new ATOM 0 HA CYS A 12 20.345 18.430 8.351 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.036 15.504 7.788 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.187 16.067 9.214 1.00 0.00 H new HETATM 163 N NH2 A 13 22.230 18.354 10.099 1.00 0.00 N TER 166 NH2 A 13