USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, 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 1 GLY N :NH3+ -163:sc= 0 (180deg=-0.145) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.394 15.800 3.351 1.00 0.00 N ATOM 2 CA GLY A 1 7.056 15.668 2.716 1.00 0.00 C ATOM 3 C GLY A 1 6.936 14.590 1.622 1.00 0.00 C ATOM 4 O GLY A 1 6.521 13.463 1.904 1.00 0.00 O ATOM 0 H1 GLY A 1 8.304 16.326 4.243 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.781 14.854 3.544 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.033 16.312 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.325 15.451 3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.784 16.630 2.283 1.00 0.00 H new ATOM 9 N CYS A 2 7.241 14.955 0.371 1.00 0.00 N ATOM 10 CA CYS A 2 7.069 14.060 -0.808 1.00 0.00 C ATOM 11 C CYS A 2 8.281 13.082 -0.988 1.00 0.00 C ATOM 12 O CYS A 2 8.301 12.025 -0.353 1.00 0.00 O ATOM 13 CB CYS A 2 6.717 15.008 -1.979 1.00 0.00 C ATOM 14 SG CYS A 2 6.744 14.143 -3.561 1.00 0.00 S ATOM 0 H CYS A 2 7.614 15.874 0.135 1.00 0.00 H new ATOM 0 HA CYS A 2 6.259 13.337 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.729 15.439 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.426 15.836 -2.004 1.00 0.00 H new ATOM 19 N CYS A 3 9.311 13.411 -1.783 1.00 0.00 N ATOM 20 CA CYS A 3 10.617 12.704 -1.732 1.00 0.00 C ATOM 21 C CYS A 3 11.471 13.171 -0.510 1.00 0.00 C ATOM 22 O CYS A 3 11.734 12.357 0.379 1.00 0.00 O ATOM 23 CB CYS A 3 11.282 12.871 -3.111 1.00 0.00 C ATOM 24 SG CYS A 3 12.904 12.090 -3.157 1.00 0.00 S ATOM 0 H CYS A 3 9.273 14.162 -2.472 1.00 0.00 H new ATOM 0 HA CYS A 3 10.497 11.635 -1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.644 12.434 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.380 13.931 -3.343 1.00 0.00 H new ATOM 29 N SER A 4 11.861 14.463 -0.431 1.00 0.00 N ATOM 30 CA SER A 4 12.592 15.055 0.734 1.00 0.00 C ATOM 31 C SER A 4 13.882 14.286 1.180 1.00 0.00 C ATOM 32 O SER A 4 13.961 13.709 2.267 1.00 0.00 O ATOM 33 CB SER A 4 11.571 15.369 1.853 1.00 0.00 C ATOM 34 OG SER A 4 12.177 16.080 2.933 1.00 0.00 O ATOM 0 H SER A 4 11.680 15.137 -1.175 1.00 0.00 H new ATOM 0 HA SER A 4 13.040 15.997 0.417 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.751 15.959 1.443 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.140 14.439 2.225 1.00 0.00 H new ATOM 0 HG SER A 4 11.505 16.264 3.622 1.00 0.00 H new ATOM 40 N ASP A 5 14.866 14.215 0.275 1.00 0.00 N ATOM 41 CA ASP A 5 15.902 13.145 0.282 1.00 0.00 C ATOM 42 C ASP A 5 17.292 13.679 -0.233 1.00 0.00 C ATOM 43 O ASP A 5 17.303 14.601 -1.058 1.00 0.00 O ATOM 44 CB ASP A 5 15.340 12.011 -0.630 1.00 0.00 C ATOM 45 CG ASP A 5 16.041 10.666 -0.474 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.050 10.360 -1.105 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.473 9.873 0.477 1.00 0.00 O ATOM 0 H ASP A 5 14.977 14.888 -0.483 1.00 0.00 H new ATOM 0 HA ASP A 5 16.093 12.781 1.291 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.280 11.881 -0.414 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.417 12.328 -1.670 1.00 0.00 H new ATOM 53 N PRO A 6 18.473 13.085 0.111 1.00 0.00 N ATOM 54 CA PRO A 6 19.749 13.307 -0.639 1.00 0.00 C ATOM 55 C PRO A 6 19.729 13.291 -2.208 1.00 0.00 C ATOM 56 O PRO A 6 20.214 14.242 -2.825 1.00 0.00 O ATOM 57 CB PRO A 6 20.662 12.235 -0.022 1.00 0.00 C ATOM 58 CG PRO A 6 20.139 12.050 1.399 1.00 0.00 C ATOM 59 CD PRO A 6 18.631 12.211 1.293 1.00 0.00 C ATOM 0 HA PRO A 6 20.077 14.340 -0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.615 11.303 -0.585 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.704 12.555 -0.022 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.404 11.068 1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.567 12.789 2.076 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.131 11.252 1.156 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.209 12.665 2.190 1.00 0.00 H new ATOM 67 N ARG A 7 19.111 12.291 -2.865 1.00 0.00 N ATOM 68 CA ARG A 7 18.780 12.357 -4.331 1.00 0.00 C ATOM 69 C ARG A 7 17.861 13.545 -4.820 1.00 0.00 C ATOM 70 O ARG A 7 17.989 13.998 -5.960 1.00 0.00 O ATOM 71 CB ARG A 7 18.231 10.965 -4.769 1.00 0.00 C ATOM 72 CG ARG A 7 16.744 10.687 -4.429 1.00 0.00 C ATOM 73 CD ARG A 7 16.327 9.217 -4.512 1.00 0.00 C ATOM 74 NE ARG A 7 14.912 9.143 -4.054 1.00 0.00 N ATOM 75 CZ ARG A 7 14.452 8.441 -3.024 1.00 0.00 C ATOM 76 NH1 ARG A 7 15.172 7.642 -2.301 1.00 0.00 N ATOM 77 NH2 ARG A 7 13.205 8.559 -2.732 1.00 0.00 N ATOM 0 H ARG A 7 18.824 11.421 -2.417 1.00 0.00 H new ATOM 0 HA ARG A 7 19.716 12.599 -4.834 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.362 10.867 -5.847 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.841 10.192 -4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.543 11.050 -3.421 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.117 11.266 -5.107 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.423 8.845 -5.532 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.969 8.597 -3.886 1.00 0.00 H new ATOM 0 HE ARG A 7 14.229 9.685 -4.583 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.163 7.520 -2.509 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.748 7.135 -1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.608 9.175 -3.284 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.813 8.037 -1.948 1.00 0.00 H new ATOM 90 N CYS A 8 16.927 14.012 -3.973 1.00 0.00 N ATOM 91 CA CYS A 8 15.963 15.084 -4.298 1.00 0.00 C ATOM 92 C CYS A 8 16.370 16.469 -3.697 1.00 0.00 C ATOM 93 O CYS A 8 15.869 16.868 -2.640 1.00 0.00 O ATOM 94 CB CYS A 8 14.606 14.583 -3.743 1.00 0.00 C ATOM 95 SG CYS A 8 14.032 13.050 -4.503 1.00 0.00 S ATOM 0 H CYS A 8 16.817 13.650 -3.026 1.00 0.00 H new ATOM 0 HA CYS A 8 15.922 15.266 -5.372 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.697 14.433 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.854 15.357 -3.894 1.00 0.00 H new ATOM 100 N ALA A 9 17.242 17.235 -4.373 1.00 0.00 N ATOM 101 CA ALA A 9 17.585 18.619 -3.936 1.00 0.00 C ATOM 102 C ALA A 9 16.479 19.663 -4.308 1.00 0.00 C ATOM 103 O ALA A 9 15.758 20.119 -3.415 1.00 0.00 O ATOM 104 CB ALA A 9 19.002 18.935 -4.440 1.00 0.00 C ATOM 0 H ALA A 9 17.725 16.932 -5.219 1.00 0.00 H new ATOM 0 HA ALA A 9 17.603 18.689 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.280 19.944 -4.134 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.707 18.220 -4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.025 18.866 -5.528 1.00 0.00 H new ATOM 110 N TRP A 10 16.276 19.969 -5.602 1.00 0.00 N ATOM 111 CA TRP A 10 15.022 20.602 -6.092 1.00 0.00 C ATOM 112 C TRP A 10 14.256 19.615 -7.032 1.00 0.00 C ATOM 113 O TRP A 10 14.441 19.612 -8.252 1.00 0.00 O ATOM 114 CB TRP A 10 15.375 21.968 -6.731 1.00 0.00 C ATOM 115 CG TRP A 10 14.173 22.905 -6.798 1.00 0.00 C ATOM 116 CD1 TRP A 10 13.389 23.196 -7.932 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.587 23.584 -5.747 1.00 0.00 C ATOM 118 NE1 TRP A 10 12.340 24.080 -7.614 1.00 0.00 N ATOM 119 CE2 TRP A 10 12.472 24.287 -6.254 1.00 0.00 C ATOM 120 CE3 TRP A 10 13.893 23.620 -4.360 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.664 25.050 -5.390 1.00 0.00 C ATOM 122 CZ3 TRP A 10 13.080 24.384 -3.521 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.984 25.095 -4.031 1.00 0.00 C ATOM 0 H TRP A 10 16.962 19.790 -6.335 1.00 0.00 H new ATOM 0 HA TRP A 10 14.330 20.810 -5.276 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.170 22.441 -6.155 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.763 21.806 -7.737 1.00 0.00 H new ATOM 0 HD1 TRP A 10 13.569 22.793 -8.918 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.642 24.477 -8.243 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.734 23.070 -3.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.811 25.592 -5.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.298 24.428 -2.464 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.377 25.687 -3.362 1.00 0.00 H new ATOM 134 N ARG A 11 13.420 18.743 -6.445 1.00 0.00 N ATOM 135 CA ARG A 11 12.773 17.612 -7.167 1.00 0.00 C ATOM 136 C ARG A 11 11.321 17.399 -6.625 1.00 0.00 C ATOM 137 O ARG A 11 10.380 17.874 -7.267 1.00 0.00 O ATOM 138 CB ARG A 11 13.765 16.416 -7.111 1.00 0.00 C ATOM 139 CG ARG A 11 13.360 15.128 -7.863 1.00 0.00 C ATOM 140 CD ARG A 11 14.543 14.146 -7.930 1.00 0.00 C ATOM 141 NE ARG A 11 14.144 12.888 -8.605 1.00 0.00 N ATOM 142 CZ ARG A 11 14.854 11.761 -8.607 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.031 11.629 -8.071 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.345 10.730 -9.180 1.00 0.00 N ATOM 0 H ARG A 11 13.168 18.794 -5.458 1.00 0.00 H new ATOM 0 HA ARG A 11 12.597 17.791 -8.228 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.723 16.752 -7.508 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.927 16.160 -6.064 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.517 14.656 -7.359 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.030 15.378 -8.871 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.373 14.605 -8.467 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.898 13.927 -6.923 1.00 0.00 H new ATOM 0 HE ARG A 11 13.256 12.885 -9.107 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.472 12.423 -7.608 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.513 10.731 -8.114 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.424 10.791 -9.615 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.862 9.851 -9.200 1.00 0.00 H new ATOM 157 N CYS A 12 11.120 16.747 -5.459 1.00 0.00 N ATOM 158 CA CYS A 12 9.782 16.650 -4.816 1.00 0.00 C ATOM 159 C CYS A 12 9.886 16.786 -3.270 1.00 0.00 C ATOM 160 O CYS A 12 10.689 16.173 -2.566 1.00 0.00 O ATOM 161 CB CYS A 12 9.105 15.336 -5.267 1.00 0.00 C ATOM 162 SG CYS A 12 7.319 15.413 -5.001 1.00 0.00 S ATOM 163 OXT CYS A 12 8.966 17.649 -2.753 1.00 0.00 O ATOM 0 H CYS A 12 11.864 16.279 -4.941 1.00 0.00 H new ATOM 0 HA CYS A 12 9.153 17.480 -5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.313 15.157 -6.322 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.524 14.496 -4.713 1.00 0.00 H new TER 169 CYS A 12