USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 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 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 SEC H : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 176:sc= 0 (180deg=-0.0174) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.288 6.334 -2.358 1.00 0.00 N ATOM 2 CA GLY A 1 -1.428 5.755 -1.673 1.00 0.00 C ATOM 3 C GLY A 1 -1.422 4.243 -1.743 1.00 0.00 C ATOM 4 O GLY A 1 -2.472 3.610 -1.827 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.365 7.371 -2.345 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.588 6.046 -1.878 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.269 6.001 -3.343 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.422 6.070 -0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.349 6.135 -2.116 1.00 0.00 H new ATOM 8 N SEC A 2 -0.229 3.667 -1.706 1.00 0.00 N ATOM 9 CA SEC A 2 -0.073 2.218 -1.767 1.00 0.00 C ATOM 10 CB SEC A 2 1.412 1.849 -1.858 1.00 0.00 C ATOM 11 SE SEC A 2 1.721 -0.099 -1.952 1.00 0.00 SE ATOM 12 C SEC A 2 -0.714 1.557 -0.552 1.00 0.00 C ATOM 13 O SEC A 2 -1.416 0.560 -0.668 1.00 0.00 O ATOM 0 HA SEC A 2 -0.579 1.852 -2.661 1.00 0.00 H new ATOM 18 N CYS A 3 -0.475 2.132 0.611 1.00 0.00 N ATOM 19 CA CYS A 3 -1.025 1.610 1.856 1.00 0.00 C ATOM 20 C CYS A 3 -2.529 1.869 1.954 1.00 0.00 C ATOM 21 O CYS A 3 -3.197 1.371 2.857 1.00 0.00 O ATOM 22 CB CYS A 3 -0.305 2.249 3.041 1.00 0.00 C ATOM 23 SG CYS A 3 1.516 2.230 2.896 1.00 0.00 S ATOM 0 H CYS A 3 0.100 2.967 0.724 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.871 0.531 1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.641 3.281 3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.593 1.727 3.953 1.00 0.00 H new ATOM 28 N SER A 4 -3.049 2.658 1.025 1.00 0.00 N ATOM 29 CA SER A 4 -4.464 2.999 1.003 1.00 0.00 C ATOM 30 C SER A 4 -5.272 1.976 0.202 1.00 0.00 C ATOM 31 O SER A 4 -6.440 1.727 0.500 1.00 0.00 O ATOM 32 CB SER A 4 -4.647 4.389 0.413 1.00 0.00 C ATOM 33 OG SER A 4 -3.744 5.311 1.005 1.00 0.00 O ATOM 0 H SER A 4 -2.506 3.077 0.270 1.00 0.00 H new ATOM 0 HA SER A 4 -4.834 2.986 2.028 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.485 4.356 -0.664 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.672 4.724 0.571 1.00 0.00 H new ATOM 0 HG SER A 4 -3.877 6.198 0.611 1.00 0.00 H new ATOM 39 N ASP A 5 -4.648 1.387 -0.811 1.00 0.00 N ATOM 40 CA ASP A 5 -5.320 0.395 -1.642 1.00 0.00 C ATOM 41 C ASP A 5 -5.166 -0.989 -1.027 1.00 0.00 C ATOM 42 O ASP A 5 -4.072 -1.380 -0.649 1.00 0.00 O ATOM 43 CB ASP A 5 -4.748 0.415 -3.060 1.00 0.00 C ATOM 44 CG ASP A 5 -5.416 -0.594 -3.979 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.125 -1.805 -3.864 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.245 -0.185 -4.814 1.00 0.00 O ATOM 0 H ASP A 5 -3.682 1.578 -1.076 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.381 0.640 -1.695 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.864 1.414 -3.480 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.678 0.209 -3.018 1.00 0.00 H new ATOM 51 N PRO A 6 -6.274 -1.734 -0.897 1.00 0.00 N ATOM 52 CA PRO A 6 -6.280 -3.076 -0.292 1.00 0.00 C ATOM 53 C PRO A 6 -5.267 -4.051 -0.900 1.00 0.00 C ATOM 54 O PRO A 6 -4.650 -4.835 -0.180 1.00 0.00 O ATOM 55 CB PRO A 6 -7.705 -3.571 -0.550 1.00 0.00 C ATOM 56 CG PRO A 6 -8.521 -2.333 -0.663 1.00 0.00 C ATOM 57 CD PRO A 6 -7.626 -1.308 -1.301 1.00 0.00 C ATOM 0 HA PRO A 6 -5.994 -3.024 0.759 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.759 -4.165 -1.462 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.057 -4.204 0.264 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.411 -2.505 -1.268 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.862 -1.999 0.317 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.736 -1.298 -2.385 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.852 -0.302 -0.948 1.00 0.00 H new ATOM 65 N ARG A 7 -5.105 -4.020 -2.216 1.00 0.00 N ATOM 66 CA ARG A 7 -4.179 -4.927 -2.882 1.00 0.00 C ATOM 67 C ARG A 7 -2.744 -4.418 -2.789 1.00 0.00 C ATOM 68 O ARG A 7 -1.789 -5.187 -2.884 1.00 0.00 O ATOM 69 CB ARG A 7 -4.594 -5.139 -4.337 1.00 0.00 C ATOM 70 CG ARG A 7 -3.836 -4.289 -5.347 1.00 0.00 C ATOM 71 CD ARG A 7 -4.683 -3.993 -6.570 1.00 0.00 C ATOM 72 NE ARG A 7 -5.560 -2.845 -6.351 1.00 0.00 N ATOM 73 CZ ARG A 7 -6.463 -2.407 -7.225 1.00 0.00 C ATOM 74 NH1 ARG A 7 -6.679 -3.069 -8.359 1.00 0.00 N ATOM 75 NH2 ARG A 7 -7.153 -1.307 -6.959 1.00 0.00 N ATOM 0 H ARG A 7 -5.599 -3.382 -2.840 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.219 -5.889 -2.371 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.455 -6.190 -4.590 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.659 -4.927 -4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.530 -3.353 -4.880 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.926 -4.807 -5.650 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.034 -3.799 -7.424 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.283 -4.868 -6.818 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.474 -2.344 -5.466 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.151 -3.918 -8.563 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.373 -2.728 -9.025 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.991 -0.801 -6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.846 -0.966 -7.625 1.00 0.00 H new ATOM 89 N SEC A 8 -2.585 -3.125 -2.608 1.00 0.00 N ATOM 90 CA SEC A 8 -1.256 -2.553 -2.502 1.00 0.00 C ATOM 91 CB SEC A 8 -1.232 -1.139 -3.086 1.00 0.00 C ATOM 92 SE SEC A 8 0.526 -0.654 -3.853 1.00 0.00 SE ATOM 93 C SEC A 8 -0.819 -2.557 -1.036 1.00 0.00 C ATOM 94 O SEC A 8 0.369 -2.553 -0.727 1.00 0.00 O ATOM 0 HA SEC A 8 -0.553 -3.156 -3.078 1.00 0.00 H new ATOM 99 N ALA A 9 -1.807 -2.566 -0.145 1.00 0.00 N ATOM 100 CA ALA A 9 -1.583 -2.562 1.297 1.00 0.00 C ATOM 101 C ALA A 9 -0.716 -3.726 1.756 1.00 0.00 C ATOM 102 O ALA A 9 0.039 -3.589 2.718 1.00 0.00 O ATOM 103 CB ALA A 9 -2.912 -2.581 2.038 1.00 0.00 C ATOM 0 H ALA A 9 -2.793 -2.576 -0.406 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.045 -1.644 1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.729 -2.578 3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.493 -1.700 1.766 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.467 -3.479 1.767 1.00 0.00 H new ATOM 109 N TRP A 10 -0.817 -4.873 1.080 1.00 0.00 N ATOM 110 CA TRP A 10 -0.024 -6.035 1.459 1.00 0.00 C ATOM 111 C TRP A 10 1.465 -5.749 1.236 1.00 0.00 C ATOM 112 O TRP A 10 2.332 -6.439 1.768 1.00 0.00 O ATOM 113 CB TRP A 10 -0.513 -7.324 0.742 1.00 0.00 C ATOM 114 CG TRP A 10 0.070 -7.629 -0.622 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.392 -7.752 -0.951 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.662 -7.916 -1.829 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.528 -8.061 -2.282 1.00 0.00 N ATOM 118 CE2 TRP A 10 0.285 -8.171 -2.841 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.025 -7.971 -2.159 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.083 -8.478 -4.149 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.385 -8.278 -3.458 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.417 -8.529 -4.437 1.00 0.00 C ATOM 0 H TRP A 10 -1.432 -5.017 0.279 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.162 -6.225 2.523 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.304 -8.172 1.394 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.596 -7.261 0.638 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.213 -7.624 -0.261 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.413 -8.188 -2.774 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.780 -7.777 -1.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.661 -8.669 -4.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.431 -8.325 -3.722 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.732 -8.768 -5.442 1.00 0.00 H new ATOM 133 N ARG A 11 1.743 -4.700 0.467 1.00 0.00 N ATOM 134 CA ARG A 11 3.109 -4.277 0.186 1.00 0.00 C ATOM 135 C ARG A 11 3.456 -3.082 1.068 1.00 0.00 C ATOM 136 O ARG A 11 4.269 -2.235 0.700 1.00 0.00 O ATOM 137 CB ARG A 11 3.244 -3.875 -1.284 1.00 0.00 C ATOM 138 CG ARG A 11 2.513 -4.798 -2.238 1.00 0.00 C ATOM 139 CD ARG A 11 2.478 -4.232 -3.646 1.00 0.00 C ATOM 140 NE ARG A 11 1.620 -5.022 -4.527 1.00 0.00 N ATOM 141 CZ ARG A 11 1.456 -4.774 -5.826 1.00 0.00 C ATOM 142 NH1 ARG A 11 2.088 -3.750 -6.393 1.00 0.00 N ATOM 143 NH2 ARG A 11 0.655 -5.546 -6.555 1.00 0.00 N ATOM 0 H ARG A 11 1.030 -4.122 0.023 1.00 0.00 H new ATOM 0 HA ARG A 11 3.789 -5.104 0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.864 -2.861 -1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.301 -3.855 -1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.002 -5.772 -2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.495 -4.956 -1.883 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.119 -3.203 -3.615 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.489 -4.205 -4.052 1.00 0.00 H new ATOM 0 HE ARG A 11 1.116 -5.811 -4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.698 -3.154 -5.833 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.962 -3.560 -7.387 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.166 -6.328 -6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.530 -5.356 -7.549 1.00 0.00 H new ATOM 157 N CYS A 12 2.811 -3.011 2.222 1.00 0.00 N ATOM 158 CA CYS A 12 3.018 -1.914 3.157 1.00 0.00 C ATOM 159 C CYS A 12 2.787 -2.383 4.588 1.00 0.00 C ATOM 160 O CYS A 12 2.640 -3.580 4.839 1.00 0.00 O ATOM 161 CB CYS A 12 2.065 -0.762 2.819 1.00 0.00 C ATOM 162 SG CYS A 12 2.096 0.626 4.002 1.00 0.00 S ATOM 0 H CYS A 12 2.134 -3.706 2.536 1.00 0.00 H new ATOM 0 HA CYS A 12 4.047 -1.566 3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.313 -0.382 1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.049 -1.153 2.765 1.00 0.00 H new TER 167 CYS A 12