USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 82 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.033 13.158 1.453 1.00 0.00 N ATOM 2 CA GLY A 1 10.513 14.202 0.514 1.00 0.00 C ATOM 3 C GLY A 1 12.040 14.330 0.440 1.00 0.00 C ATOM 4 O GLY A 1 12.679 13.627 -0.346 1.00 0.00 O ATOM 0 H1 GLY A 1 8.993 13.135 1.445 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.402 12.231 1.160 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.367 13.375 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.130 13.982 -0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.093 15.163 0.812 1.00 0.00 H new ATOM 9 N CYS A 2 12.618 15.230 1.243 1.00 0.00 N ATOM 10 CA CYS A 2 14.089 15.444 1.300 1.00 0.00 C ATOM 11 C CYS A 2 14.824 14.332 2.122 1.00 0.00 C ATOM 12 O CYS A 2 14.915 14.396 3.352 1.00 0.00 O ATOM 13 CB CYS A 2 14.285 16.861 1.879 1.00 0.00 C ATOM 14 SG CYS A 2 16.037 17.283 1.888 1.00 0.00 S ATOM 0 H CYS A 2 12.091 15.834 1.874 1.00 0.00 H new ATOM 0 HA CYS A 2 14.540 15.370 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.730 17.586 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.886 16.908 2.892 1.00 0.00 H new ATOM 19 N CYS A 3 15.313 13.283 1.443 1.00 0.00 N ATOM 20 CA CYS A 3 15.705 12.016 2.112 1.00 0.00 C ATOM 21 C CYS A 3 16.931 12.091 3.083 1.00 0.00 C ATOM 22 O CYS A 3 17.973 12.668 2.760 1.00 0.00 O ATOM 23 CB CYS A 3 15.997 10.997 0.992 1.00 0.00 C ATOM 24 SG CYS A 3 14.621 10.816 -0.157 1.00 0.00 S ATOM 0 H CYS A 3 15.449 13.279 0.432 1.00 0.00 H new ATOM 0 HA CYS A 3 14.877 11.735 2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.885 11.311 0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.223 10.028 1.437 1.00 0.00 H new ATOM 29 N SER A 4 16.851 11.406 4.234 1.00 0.00 N ATOM 30 CA SER A 4 18.063 10.804 4.873 1.00 0.00 C ATOM 31 C SER A 4 18.801 9.728 3.990 1.00 0.00 C ATOM 32 O SER A 4 20.032 9.751 3.880 1.00 0.00 O ATOM 33 CB SER A 4 17.670 10.190 6.239 1.00 0.00 C ATOM 34 OG SER A 4 17.193 11.167 7.169 1.00 0.00 O ATOM 0 H SER A 4 15.982 11.249 4.745 1.00 0.00 H new ATOM 0 HA SER A 4 18.778 11.617 4.999 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.899 9.435 6.085 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.534 9.681 6.665 1.00 0.00 H new ATOM 0 HG SER A 4 16.957 10.728 8.013 1.00 0.00 H new ATOM 40 N ASP A 5 18.046 8.814 3.344 1.00 0.00 N ATOM 41 CA ASP A 5 18.591 7.791 2.416 1.00 0.00 C ATOM 42 C ASP A 5 19.290 8.388 1.147 1.00 0.00 C ATOM 43 O ASP A 5 18.713 9.180 0.397 1.00 0.00 O ATOM 44 CB ASP A 5 17.421 6.819 2.104 1.00 0.00 C ATOM 45 CG ASP A 5 17.842 5.448 1.595 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.578 5.018 0.478 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.512 4.734 2.540 1.00 0.00 O ATOM 0 H ASP A 5 17.033 8.762 3.450 1.00 0.00 H new ATOM 0 HA ASP A 5 19.413 7.250 2.886 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.827 6.687 3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.772 7.282 1.361 1.00 0.00 H new ATOM 53 N LYS A 6 20.563 8.022 0.964 1.00 0.00 N ATOM 54 CA LYS A 6 21.575 8.827 0.218 1.00 0.00 C ATOM 55 C LYS A 6 21.275 9.277 -1.251 1.00 0.00 C ATOM 56 O LYS A 6 21.770 10.330 -1.662 1.00 0.00 O ATOM 57 CB LYS A 6 22.934 8.062 0.292 1.00 0.00 C ATOM 58 CG LYS A 6 23.507 7.713 1.691 1.00 0.00 C ATOM 59 CD LYS A 6 23.911 8.928 2.549 1.00 0.00 C ATOM 60 CE LYS A 6 24.261 8.575 4.000 1.00 0.00 C ATOM 61 NZ LYS A 6 23.049 8.284 4.796 1.00 0.00 N ATOM 0 H LYS A 6 20.939 7.147 1.330 1.00 0.00 H new ATOM 0 HA LYS A 6 21.574 9.791 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.822 7.131 -0.263 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.680 8.658 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.764 7.132 2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.379 7.073 1.561 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.769 9.417 2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.094 9.649 2.548 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.924 7.710 4.015 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.806 9.402 4.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.322 8.049 5.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.429 9.119 4.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 22.542 7.479 4.375 1.00 0.00 H new ATOM 74 N ARG A 7 20.511 8.510 -2.044 1.00 0.00 N ATOM 75 CA ARG A 7 20.210 8.856 -3.468 1.00 0.00 C ATOM 76 C ARG A 7 18.715 9.143 -3.860 1.00 0.00 C ATOM 77 O ARG A 7 18.350 9.094 -5.038 1.00 0.00 O ATOM 78 CB ARG A 7 20.984 7.828 -4.336 1.00 0.00 C ATOM 79 CG ARG A 7 21.307 8.227 -5.802 1.00 0.00 C ATOM 80 CD ARG A 7 22.128 9.523 -6.000 1.00 0.00 C ATOM 81 NE ARG A 7 21.240 10.689 -6.286 1.00 0.00 N ATOM 82 CZ ARG A 7 21.118 11.802 -5.564 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.811 12.087 -4.505 1.00 0.00 N ATOM 84 NH2 ARG A 7 20.245 12.662 -5.946 1.00 0.00 N ATOM 0 H ARG A 7 20.082 7.638 -1.733 1.00 0.00 H new ATOM 0 HA ARG A 7 20.567 9.866 -3.671 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.925 7.604 -3.833 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.406 6.904 -4.358 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.850 7.405 -6.268 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.366 8.333 -6.342 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.718 9.723 -5.105 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.831 9.389 -6.822 1.00 0.00 H new ATOM 0 HE ARG A 7 20.664 10.627 -7.126 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.516 11.433 -4.165 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.651 12.966 -4.012 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.677 12.479 -6.774 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.119 13.528 -5.422 1.00 0.00 H new ATOM 97 N CYS A 8 17.885 9.621 -2.923 1.00 0.00 N ATOM 98 CA CYS A 8 17.026 10.821 -3.172 1.00 0.00 C ATOM 99 C CYS A 8 17.322 12.049 -2.229 1.00 0.00 C ATOM 100 O CYS A 8 16.428 12.844 -1.912 1.00 0.00 O ATOM 101 CB CYS A 8 15.560 10.347 -3.140 1.00 0.00 C ATOM 102 SG CYS A 8 15.119 9.518 -1.598 1.00 0.00 S ATOM 0 H CYS A 8 17.780 9.213 -1.994 1.00 0.00 H new ATOM 0 HA CYS A 8 17.263 11.234 -4.153 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.903 11.205 -3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.386 9.667 -3.974 1.00 0.00 H new ATOM 107 N ALA A 9 18.582 12.233 -1.796 1.00 0.00 N ATOM 108 CA ALA A 9 18.937 13.198 -0.733 1.00 0.00 C ATOM 109 C ALA A 9 19.555 14.503 -1.314 1.00 0.00 C ATOM 110 O ALA A 9 20.745 14.573 -1.638 1.00 0.00 O ATOM 111 CB ALA A 9 19.875 12.439 0.225 1.00 0.00 C ATOM 0 H ALA A 9 19.381 11.721 -2.169 1.00 0.00 H new ATOM 0 HA ALA A 9 18.058 13.550 -0.193 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.176 13.099 1.038 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.354 11.573 0.634 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.759 12.107 -0.319 1.00 0.00 H new ATOM 117 N TRP A 10 18.754 15.572 -1.423 1.00 0.00 N ATOM 118 CA TRP A 10 19.289 16.966 -1.422 1.00 0.00 C ATOM 119 C TRP A 10 19.419 17.449 0.064 1.00 0.00 C ATOM 120 O TRP A 10 18.484 18.020 0.629 1.00 0.00 O ATOM 121 CB TRP A 10 18.357 17.834 -2.309 1.00 0.00 C ATOM 122 CG TRP A 10 18.868 19.262 -2.534 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.514 20.384 -1.757 1.00 0.00 C ATOM 124 CD2 TRP A 10 19.835 19.710 -3.418 1.00 0.00 C ATOM 125 NE1 TRP A 10 19.220 21.537 -2.155 1.00 0.00 N ATOM 126 CE2 TRP A 10 20.049 21.089 -3.166 1.00 0.00 C ATOM 127 CE3 TRP A 10 20.637 19.023 -4.367 1.00 0.00 C ATOM 128 CZ2 TRP A 10 21.074 21.783 -3.846 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.634 19.735 -5.035 1.00 0.00 C ATOM 130 CH2 TRP A 10 21.848 21.095 -4.782 1.00 0.00 C ATOM 0 H TRP A 10 17.740 15.513 -1.513 1.00 0.00 H new ATOM 0 HA TRP A 10 20.288 17.042 -1.851 1.00 0.00 H new ATOM 0 HB2 TRP A 10 18.234 17.346 -3.276 1.00 0.00 H new ATOM 0 HB3 TRP A 10 17.371 17.880 -1.847 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.791 20.363 -0.955 1.00 0.00 H new ATOM 0 HE1 TRP A 10 19.138 22.483 -1.783 1.00 0.00 H new ATOM 0 HE3 TRP A 10 20.479 17.974 -4.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 21.256 22.828 -3.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.252 19.227 -5.761 1.00 0.00 H new ATOM 0 HH2 TRP A 10 22.624 21.620 -5.319 1.00 0.00 H new ATOM 141 N ARG A 11 20.546 17.147 0.724 1.00 0.00 N ATOM 142 CA ARG A 11 20.546 16.822 2.184 1.00 0.00 C ATOM 143 C ARG A 11 20.085 17.956 3.169 1.00 0.00 C ATOM 144 O ARG A 11 20.692 19.029 3.252 1.00 0.00 O ATOM 145 CB ARG A 11 21.946 16.252 2.532 1.00 0.00 C ATOM 146 CG ARG A 11 22.167 14.795 2.051 1.00 0.00 C ATOM 147 CD ARG A 11 23.622 14.342 2.218 1.00 0.00 C ATOM 148 NE ARG A 11 23.862 12.960 1.714 1.00 0.00 N ATOM 149 CZ ARG A 11 24.036 12.627 0.432 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.915 13.448 -0.565 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.358 11.414 0.160 1.00 0.00 N ATOM 0 H ARG A 11 21.468 17.117 0.288 1.00 0.00 H new ATOM 0 HA ARG A 11 19.760 16.084 2.345 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.709 16.891 2.087 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.086 16.293 3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.514 14.126 2.612 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.881 14.714 1.002 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.276 15.035 1.688 1.00 0.00 H new ATOM 0 HD3 ARG A 11 23.893 14.391 3.273 1.00 0.00 H new ATOM 0 HE ARG A 11 23.896 12.209 2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.671 14.424 -0.395 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.064 13.118 -1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.474 10.736 0.913 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.498 11.129 -0.809 1.00 0.00 H new ATOM 164 N CYS A 12 18.983 17.705 3.891 1.00 0.00 N ATOM 165 CA CYS A 12 18.366 18.669 4.833 1.00 0.00 C ATOM 166 C CYS A 12 18.818 18.383 6.293 1.00 0.00 C ATOM 167 O CYS A 12 18.345 17.498 7.008 1.00 0.00 O ATOM 168 CB CYS A 12 16.837 18.544 4.639 1.00 0.00 C ATOM 169 SG CYS A 12 16.354 18.956 2.947 1.00 0.00 S ATOM 170 OXT CYS A 12 19.825 19.209 6.700 1.00 0.00 O ATOM 0 H CYS A 12 18.484 16.817 3.841 1.00 0.00 H new ATOM 0 HA CYS A 12 18.681 19.693 4.634 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.521 17.527 4.872 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.324 19.206 5.337 1.00 0.00 H new TER 176 CYS A 12