USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -30:sc= 0.306 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 -1.556 5.085 -0.301 1.00 0.00 N ATOM 19 CA CYS A 3 -1.338 4.373 0.991 1.00 0.00 C ATOM 20 C CYS A 3 -2.658 4.259 1.754 1.00 0.00 C ATOM 21 O CYS A 3 -2.812 4.789 2.837 1.00 0.00 O ATOM 22 CB CYS A 3 -0.338 5.238 1.761 1.00 0.00 C ATOM 23 SG CYS A 3 1.304 5.069 1.017 1.00 0.00 S ATOM 0 HA CYS A 3 -0.965 3.359 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.652 6.281 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.308 4.934 2.807 1.00 0.00 H new ATOM 28 N SER A 4 -3.613 3.569 1.191 1.00 0.00 N ATOM 29 CA SER A 4 -4.928 3.415 1.874 1.00 0.00 C ATOM 30 C SER A 4 -5.298 1.932 1.987 1.00 0.00 C ATOM 31 O SER A 4 -5.817 1.487 2.991 1.00 0.00 O ATOM 32 CB SER A 4 -5.925 4.147 0.979 1.00 0.00 C ATOM 33 OG SER A 4 -7.114 4.408 1.713 1.00 0.00 O ATOM 0 H SER A 4 -3.538 3.105 0.286 1.00 0.00 H new ATOM 0 HA SER A 4 -4.916 3.817 2.887 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.492 5.082 0.622 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.152 3.544 0.100 1.00 0.00 H new ATOM 0 HG SER A 4 -7.755 4.879 1.141 1.00 0.00 H new ATOM 39 N ASP A 5 -5.038 1.164 0.963 1.00 0.00 N ATOM 40 CA ASP A 5 -5.381 -0.290 1.018 1.00 0.00 C ATOM 41 C ASP A 5 -4.129 -1.154 0.871 1.00 0.00 C ATOM 42 O ASP A 5 -3.048 -0.658 0.622 1.00 0.00 O ATOM 43 CB ASP A 5 -6.347 -0.551 -0.147 1.00 0.00 C ATOM 44 CG ASP A 5 -6.080 0.424 -1.299 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.936 0.526 -1.709 1.00 0.00 O ATOM 46 OD2 ASP A 5 -7.026 1.051 -1.749 1.00 0.00 O ATOM 0 H ASP A 5 -4.605 1.477 0.094 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.832 -0.545 1.977 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.233 -1.577 -0.498 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.376 -0.444 0.196 1.00 0.00 H new ATOM 51 N PRO A 6 -4.333 -2.428 1.046 1.00 0.00 N ATOM 52 CA PRO A 6 -3.233 -3.410 0.954 1.00 0.00 C ATOM 53 C PRO A 6 -3.020 -3.851 -0.498 1.00 0.00 C ATOM 54 O PRO A 6 -2.364 -4.839 -0.765 1.00 0.00 O ATOM 55 CB PRO A 6 -3.741 -4.571 1.803 1.00 0.00 C ATOM 56 CG PRO A 6 -5.240 -4.464 1.787 1.00 0.00 C ATOM 57 CD PRO A 6 -5.610 -3.070 1.350 1.00 0.00 C ATOM 0 HA PRO A 6 -2.273 -3.017 1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.413 -5.527 1.395 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.355 -4.510 2.821 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.666 -5.201 1.106 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.646 -4.672 2.777 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.262 -3.088 0.477 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.145 -2.537 2.136 1.00 0.00 H new ATOM 65 N ARG A 7 -3.570 -3.131 -1.437 1.00 0.00 N ATOM 66 CA ARG A 7 -3.398 -3.519 -2.867 1.00 0.00 C ATOM 67 C ARG A 7 -2.387 -2.596 -3.552 1.00 0.00 C ATOM 68 O ARG A 7 -1.868 -2.903 -4.608 1.00 0.00 O ATOM 69 CB ARG A 7 -4.784 -3.355 -3.492 1.00 0.00 C ATOM 70 CG ARG A 7 -5.779 -4.273 -2.776 1.00 0.00 C ATOM 71 CD ARG A 7 -6.991 -4.516 -3.679 1.00 0.00 C ATOM 72 NE ARG A 7 -6.625 -5.707 -4.496 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.323 -6.015 -5.559 1.00 0.00 C ATOM 74 NH1 ARG A 7 -8.353 -5.289 -5.901 1.00 0.00 N ATOM 75 NH2 ARG A 7 -6.990 -7.052 -6.277 1.00 0.00 N ATOM 0 H ARG A 7 -4.130 -2.293 -1.277 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.020 -4.536 -2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.109 -2.318 -3.414 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.747 -3.599 -4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.302 -5.221 -2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.097 -3.820 -1.837 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.891 -4.700 -3.092 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.194 -3.651 -4.310 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.828 -6.284 -4.226 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.615 -4.479 -5.339 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.895 -5.532 -6.730 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.187 -7.621 -6.009 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.533 -7.294 -7.106 1.00 0.00 H new ATOM 89 N CYS A 8 -2.104 -1.466 -2.964 1.00 0.00 N ATOM 90 CA CYS A 8 -1.127 -0.525 -3.587 1.00 0.00 C ATOM 91 C CYS A 8 -0.025 -0.155 -2.587 1.00 0.00 C ATOM 92 O CYS A 8 1.004 0.378 -2.955 1.00 0.00 O ATOM 93 CB CYS A 8 -1.953 0.708 -3.956 1.00 0.00 C ATOM 94 SG CYS A 8 -0.888 1.932 -4.759 1.00 0.00 S ATOM 0 H CYS A 8 -2.506 -1.153 -2.080 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.629 -0.961 -4.453 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.768 0.426 -4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.406 1.136 -3.062 1.00 0.00 H new ATOM 0 HG CYS A 8 0.325 1.816 -4.305 1.00 0.00 H new ATOM 99 N ARG A 9 -0.232 -0.426 -1.328 1.00 0.00 N ATOM 100 CA ARG A 9 0.799 -0.086 -0.310 1.00 0.00 C ATOM 101 C ARG A 9 1.943 -1.095 -0.347 1.00 0.00 C ATOM 102 O ARG A 9 2.082 -1.934 0.520 1.00 0.00 O ATOM 103 CB ARG A 9 0.071 -0.140 1.027 1.00 0.00 C ATOM 104 CG ARG A 9 0.123 1.243 1.664 1.00 0.00 C ATOM 105 CD ARG A 9 -1.168 1.501 2.447 1.00 0.00 C ATOM 106 NE ARG A 9 -1.313 0.329 3.352 1.00 0.00 N ATOM 107 CZ ARG A 9 -0.567 0.227 4.419 1.00 0.00 C ATOM 108 NH1 ARG A 9 0.321 1.145 4.691 1.00 0.00 N ATOM 109 NH2 ARG A 9 -0.708 -0.798 5.215 1.00 0.00 N ATOM 0 H ARG A 9 -1.074 -0.870 -0.960 1.00 0.00 H new ATOM 0 HA ARG A 9 1.244 0.893 -0.489 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.964 -0.451 0.882 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.537 -0.876 1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.983 1.315 2.329 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.251 2.004 0.894 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.107 2.431 3.013 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.024 1.591 1.778 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.997 -0.397 3.138 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.434 1.946 4.069 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.902 1.062 5.525 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.400 -1.517 5.003 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.126 -0.880 6.049 1.00 0.00 H new ATOM 123 N TRP A 10 2.766 -1.006 -1.348 1.00 0.00 N ATOM 124 CA TRP A 10 3.919 -1.946 -1.461 1.00 0.00 C ATOM 125 C TRP A 10 5.046 -1.503 -0.524 1.00 0.00 C ATOM 126 O TRP A 10 5.268 -2.087 0.517 1.00 0.00 O ATOM 127 CB TRP A 10 4.365 -1.853 -2.921 1.00 0.00 C ATOM 128 CG TRP A 10 3.587 -2.830 -3.744 1.00 0.00 C ATOM 129 CD1 TRP A 10 2.393 -2.579 -4.327 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.927 -4.206 -4.085 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.978 -3.712 -5.004 1.00 0.00 N ATOM 132 CE2 TRP A 10 2.890 -4.742 -4.886 1.00 0.00 C ATOM 133 CE3 TRP A 10 5.023 -5.033 -3.781 1.00 0.00 C ATOM 134 CZ2 TRP A 10 2.939 -6.051 -5.367 1.00 0.00 C ATOM 135 CZ3 TRP A 10 5.076 -6.351 -4.264 1.00 0.00 C ATOM 136 CH2 TRP A 10 4.035 -6.858 -5.055 1.00 0.00 C ATOM 0 H TRP A 10 2.693 -0.320 -2.099 1.00 0.00 H new ATOM 0 HA TRP A 10 3.654 -2.966 -1.183 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.210 -0.841 -3.296 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.432 -2.063 -3.000 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.852 -1.646 -4.273 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.105 -3.778 -5.527 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.830 -4.652 -3.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.135 -6.437 -5.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.923 -6.977 -4.025 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.081 -7.872 -5.423 1.00 0.00 H new ATOM 147 N ARG A 11 5.757 -0.471 -0.887 1.00 0.00 N ATOM 148 CA ARG A 11 6.868 0.017 -0.020 1.00 0.00 C ATOM 149 C ARG A 11 6.327 0.982 1.040 1.00 0.00 C ATOM 150 O ARG A 11 6.981 1.275 2.019 1.00 0.00 O ATOM 151 CB ARG A 11 7.817 0.747 -0.971 1.00 0.00 C ATOM 152 CG ARG A 11 7.084 1.930 -1.609 1.00 0.00 C ATOM 153 CD ARG A 11 7.108 1.787 -3.133 1.00 0.00 C ATOM 154 NE ARG A 11 5.668 1.746 -3.534 1.00 0.00 N ATOM 155 CZ ARG A 11 5.159 2.633 -4.360 1.00 0.00 C ATOM 156 NH1 ARG A 11 5.896 3.579 -4.887 1.00 0.00 N ATOM 157 NH2 ARG A 11 3.893 2.567 -4.666 1.00 0.00 N ATOM 0 H ARG A 11 5.617 0.057 -1.748 1.00 0.00 H new ATOM 0 HA ARG A 11 7.365 -0.794 0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 11 8.695 1.098 -0.428 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.172 0.065 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.054 1.968 -1.253 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.558 2.866 -1.314 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.626 2.624 -3.601 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.630 0.880 -3.437 1.00 0.00 H new ATOM 0 HE ARG A 11 5.067 1.013 -3.158 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.888 3.639 -4.659 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.478 4.256 -5.525 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.309 1.833 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.487 3.250 -5.306 1.00 0.00 H new ATOM 171 N CYS A 12 5.135 1.481 0.845 1.00 0.00 N ATOM 172 CA CYS A 12 4.548 2.430 1.835 1.00 0.00 C ATOM 173 C CYS A 12 4.546 1.810 3.236 1.00 0.00 C ATOM 174 O CYS A 12 5.011 2.403 4.189 1.00 0.00 O ATOM 175 CB CYS A 12 3.118 2.669 1.350 1.00 0.00 C ATOM 176 SG CYS A 12 2.345 3.965 2.351 1.00 0.00 S ATOM 0 H CYS A 12 4.542 1.272 0.042 1.00 0.00 H new ATOM 0 HA CYS A 12 5.117 3.357 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.124 2.961 0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.540 1.747 1.421 1.00 0.00 H new