USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 46:sc= 0.206 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.971 14.333 -4.835 1.00 0.00 N ATOM 2 CA GLY A 1 11.057 15.816 -4.960 1.00 0.00 C ATOM 3 C GLY A 1 12.262 16.450 -4.251 1.00 0.00 C ATOM 4 O GLY A 1 13.291 16.715 -4.875 1.00 0.00 O ATOM 0 H1 GLY A 1 10.130 13.990 -5.342 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.823 13.900 -5.245 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.900 14.073 -3.831 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.097 16.076 -6.018 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.144 16.255 -4.558 1.00 0.00 H new ATOM 9 N CYS A 2 12.135 16.687 -2.943 1.00 0.00 N ATOM 10 CA CYS A 2 13.273 17.085 -2.071 1.00 0.00 C ATOM 11 C CYS A 2 13.451 16.081 -0.885 1.00 0.00 C ATOM 12 O CYS A 2 12.501 15.715 -0.183 1.00 0.00 O ATOM 13 CB CYS A 2 13.024 18.528 -1.596 1.00 0.00 C ATOM 14 SG CYS A 2 14.406 19.130 -0.596 1.00 0.00 S ATOM 0 H CYS A 2 11.247 16.612 -2.447 1.00 0.00 H new ATOM 0 HA CYS A 2 14.211 17.053 -2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.884 19.179 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.104 18.569 -1.013 1.00 0.00 H new ATOM 19 N CYS A 3 14.687 15.620 -0.677 1.00 0.00 N ATOM 20 CA CYS A 3 15.075 14.780 0.481 1.00 0.00 C ATOM 21 C CYS A 3 16.521 15.120 0.957 1.00 0.00 C ATOM 22 O CYS A 3 17.436 15.232 0.132 1.00 0.00 O ATOM 23 CB CYS A 3 14.985 13.311 0.028 1.00 0.00 C ATOM 24 SG CYS A 3 16.264 12.922 -1.177 1.00 0.00 S ATOM 0 H CYS A 3 15.462 15.817 -1.310 1.00 0.00 H new ATOM 0 HA CYS A 3 14.410 14.965 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.084 12.654 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.003 13.121 -0.406 1.00 0.00 H new ATOM 29 N SER A 4 16.773 15.207 2.276 1.00 0.00 N ATOM 30 CA SER A 4 18.159 15.418 2.802 1.00 0.00 C ATOM 31 C SER A 4 19.046 14.116 2.838 1.00 0.00 C ATOM 32 O SER A 4 19.440 13.623 3.897 1.00 0.00 O ATOM 33 CB SER A 4 18.034 16.194 4.138 1.00 0.00 C ATOM 34 OG SER A 4 17.551 15.395 5.224 1.00 0.00 O ATOM 0 H SER A 4 16.056 15.137 2.998 1.00 0.00 H new ATOM 0 HA SER A 4 18.737 16.026 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 4 19.009 16.602 4.404 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.363 17.041 3.995 1.00 0.00 H new ATOM 0 HG SER A 4 18.029 14.540 5.239 1.00 0.00 H new ATOM 40 N ASP A 5 19.328 13.546 1.649 1.00 0.00 N ATOM 41 CA ASP A 5 20.012 12.230 1.482 1.00 0.00 C ATOM 42 C ASP A 5 20.548 12.077 0.007 1.00 0.00 C ATOM 43 O ASP A 5 19.964 12.593 -0.954 1.00 0.00 O ATOM 44 CB ASP A 5 19.028 11.090 1.888 1.00 0.00 C ATOM 45 CG ASP A 5 19.653 9.769 2.328 1.00 0.00 C ATOM 46 OD1 ASP A 5 20.789 9.399 2.048 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.790 9.038 3.081 1.00 0.00 O ATOM 0 H ASP A 5 19.087 13.986 0.761 1.00 0.00 H new ATOM 0 HA ASP A 5 20.882 12.168 2.136 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.400 11.456 2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.371 10.890 1.042 1.00 0.00 H new ATOM 53 N LYS A 6 21.666 11.360 -0.176 1.00 0.00 N ATOM 54 CA LYS A 6 22.434 11.338 -1.460 1.00 0.00 C ATOM 55 C LYS A 6 21.828 10.616 -2.723 1.00 0.00 C ATOM 56 O LYS A 6 22.243 10.925 -3.846 1.00 0.00 O ATOM 57 CB LYS A 6 23.826 10.753 -1.070 1.00 0.00 C ATOM 58 CG LYS A 6 24.978 10.908 -2.088 1.00 0.00 C ATOM 59 CD LYS A 6 25.484 12.358 -2.212 1.00 0.00 C ATOM 60 CE LYS A 6 26.577 12.503 -3.273 1.00 0.00 C ATOM 61 NZ LYS A 6 27.025 13.906 -3.322 1.00 0.00 N ATOM 0 H LYS A 6 22.075 10.775 0.552 1.00 0.00 H new ATOM 0 HA LYS A 6 22.440 12.359 -1.843 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.138 11.221 -0.136 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.698 9.690 -0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.806 10.265 -1.791 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.640 10.562 -3.065 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.649 13.012 -2.463 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.870 12.689 -1.248 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.417 11.849 -3.038 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.197 12.196 -4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.768 14.008 -4.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.221 14.519 -3.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.403 14.182 -2.393 1.00 0.00 H new ATOM 74 N ARG A 7 20.928 9.632 -2.576 1.00 0.00 N ATOM 75 CA ARG A 7 20.375 8.834 -3.719 1.00 0.00 C ATOM 76 C ARG A 7 18.918 9.194 -4.172 1.00 0.00 C ATOM 77 O ARG A 7 18.635 9.197 -5.376 1.00 0.00 O ATOM 78 CB ARG A 7 20.522 7.329 -3.374 1.00 0.00 C ATOM 79 CG ARG A 7 21.965 6.781 -3.454 1.00 0.00 C ATOM 80 CD ARG A 7 22.030 5.288 -3.108 1.00 0.00 C ATOM 81 NE ARG A 7 23.428 4.791 -3.199 1.00 0.00 N ATOM 82 CZ ARG A 7 24.274 4.665 -2.177 1.00 0.00 C ATOM 83 NH1 ARG A 7 23.997 4.997 -0.952 1.00 0.00 N ATOM 84 NH2 ARG A 7 25.445 4.195 -2.418 1.00 0.00 N ATOM 0 H ARG A 7 20.553 9.355 -1.669 1.00 0.00 H new ATOM 0 HA ARG A 7 20.964 9.098 -4.598 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.141 7.163 -2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.892 6.753 -4.051 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.358 6.938 -4.459 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.604 7.340 -2.771 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.645 5.125 -2.101 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.392 4.723 -3.788 1.00 0.00 H new ATOM 0 HE ARG A 7 23.769 4.524 -4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.081 5.382 -0.723 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.696 4.872 -0.219 1.00 0.00 H new ATOM 0 HH21 ARG A 7 25.703 3.931 -3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 7 26.117 4.086 -1.658 1.00 0.00 H new ATOM 97 N CYS A 8 17.993 9.491 -3.248 1.00 0.00 N ATOM 98 CA CYS A 8 16.601 9.915 -3.566 1.00 0.00 C ATOM 99 C CYS A 8 16.422 11.180 -4.479 1.00 0.00 C ATOM 100 O CYS A 8 15.800 11.079 -5.540 1.00 0.00 O ATOM 101 CB CYS A 8 15.873 9.986 -2.208 1.00 0.00 C ATOM 102 SG CYS A 8 16.768 11.000 -1.010 1.00 0.00 S ATOM 0 H CYS A 8 18.181 9.447 -2.246 1.00 0.00 H new ATOM 0 HA CYS A 8 16.149 9.179 -4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.873 10.395 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.750 8.979 -1.810 1.00 0.00 H new ATOM 107 N ALA A 9 16.962 12.345 -4.090 1.00 0.00 N ATOM 108 CA ALA A 9 16.874 13.599 -4.882 1.00 0.00 C ATOM 109 C ALA A 9 18.158 14.470 -4.698 1.00 0.00 C ATOM 110 O ALA A 9 18.232 15.310 -3.795 1.00 0.00 O ATOM 111 CB ALA A 9 15.588 14.342 -4.458 1.00 0.00 C ATOM 0 H ALA A 9 17.476 12.453 -3.215 1.00 0.00 H new ATOM 0 HA ALA A 9 16.818 13.375 -5.947 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.499 15.268 -5.026 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.721 13.711 -4.655 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.635 14.572 -3.394 1.00 0.00 H new ATOM 117 N TRP A 10 19.165 14.270 -5.571 1.00 0.00 N ATOM 118 CA TRP A 10 20.470 15.005 -5.541 1.00 0.00 C ATOM 119 C TRP A 10 21.239 14.965 -4.169 1.00 0.00 C ATOM 120 O TRP A 10 21.888 13.967 -3.843 1.00 0.00 O ATOM 121 CB TRP A 10 20.407 16.332 -6.370 1.00 0.00 C ATOM 122 CG TRP A 10 19.542 17.504 -5.865 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.144 17.637 -6.038 1.00 0.00 C ATOM 124 CD2 TRP A 10 19.934 18.649 -5.189 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.654 18.834 -5.480 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.777 19.430 -4.935 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.213 19.109 -4.778 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.888 20.663 -4.255 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.296 20.332 -4.112 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.153 21.098 -3.855 1.00 0.00 C ATOM 0 H TRP A 10 19.107 13.590 -6.329 1.00 0.00 H new ATOM 0 HA TRP A 10 21.205 14.428 -6.102 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.427 16.701 -6.474 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.057 16.076 -7.370 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.526 16.907 -6.539 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.695 19.181 -5.478 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.100 18.526 -4.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.011 21.258 -4.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.260 20.695 -3.789 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.251 22.041 -3.339 1.00 0.00 H new ATOM 141 N ARG A 11 21.165 16.036 -3.377 1.00 0.00 N ATOM 142 CA ARG A 11 21.321 15.997 -1.896 1.00 0.00 C ATOM 143 C ARG A 11 20.594 17.276 -1.353 1.00 0.00 C ATOM 144 O ARG A 11 21.217 18.318 -1.129 1.00 0.00 O ATOM 145 CB ARG A 11 22.820 15.888 -1.495 1.00 0.00 C ATOM 146 CG ARG A 11 23.095 15.696 0.012 1.00 0.00 C ATOM 147 CD ARG A 11 24.602 15.523 0.280 1.00 0.00 C ATOM 148 NE ARG A 11 24.859 15.363 1.733 1.00 0.00 N ATOM 149 CZ ARG A 11 25.167 16.341 2.578 1.00 0.00 C ATOM 150 NH1 ARG A 11 25.273 17.593 2.255 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.367 16.016 3.802 1.00 0.00 N ATOM 0 H ARG A 11 20.993 16.975 -3.737 1.00 0.00 H new ATOM 0 HA ARG A 11 20.868 15.112 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.262 15.052 -2.036 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.333 16.790 -1.828 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.720 16.556 0.566 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.555 14.822 0.376 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.975 14.652 -0.259 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.146 16.389 -0.098 1.00 0.00 H new ATOM 0 HE ARG A 11 24.793 14.420 2.116 1.00 0.00 H new ATOM 0 HH11 ARG A 11 25.115 17.886 1.291 1.00 0.00 H new ATOM 0 HH12 ARG A 11 25.514 18.284 2.965 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.287 15.041 4.090 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.606 16.733 4.487 1.00 0.00 H new ATOM 164 N CYS A 12 19.262 17.228 -1.197 1.00 0.00 N ATOM 165 CA CYS A 12 18.422 18.443 -1.023 1.00 0.00 C ATOM 166 C CYS A 12 18.195 18.843 0.474 1.00 0.00 C ATOM 167 O CYS A 12 17.330 18.343 1.194 1.00 0.00 O ATOM 168 CB CYS A 12 17.122 18.125 -1.789 1.00 0.00 C ATOM 169 SG CYS A 12 15.997 19.532 -1.751 1.00 0.00 S ATOM 0 H CYS A 12 18.731 16.357 -1.187 1.00 0.00 H new ATOM 0 HA CYS A 12 18.912 19.332 -1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.357 17.869 -2.822 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.638 17.254 -1.347 1.00 0.00 H new HETATM 174 N NH2 A 13 18.942 19.784 1.010 1.00 0.00 N TER 177 NH2 A 13