USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 74 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.371 15.250 8.344 1.00 0.00 N ATOM 2 CA GLY A 1 14.582 13.865 7.847 1.00 0.00 C ATOM 3 C GLY A 1 15.372 13.755 6.531 1.00 0.00 C ATOM 4 O GLY A 1 14.825 13.985 5.450 1.00 0.00 O ATOM 0 H1 GLY A 1 13.831 15.222 9.232 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.292 15.702 8.513 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.842 15.797 7.635 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.106 13.296 8.615 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.609 13.393 7.709 1.00 0.00 H new ATOM 9 N CYS A 2 16.645 13.352 6.623 1.00 0.00 N ATOM 10 CA CYS A 2 17.494 13.062 5.433 1.00 0.00 C ATOM 11 C CYS A 2 17.531 11.547 5.029 1.00 0.00 C ATOM 12 O CYS A 2 18.572 10.884 5.080 1.00 0.00 O ATOM 13 CB CYS A 2 18.883 13.677 5.733 1.00 0.00 C ATOM 14 SG CYS A 2 18.803 15.477 5.678 1.00 0.00 S ATOM 0 H CYS A 2 17.125 13.215 7.513 1.00 0.00 H new ATOM 0 HA CYS A 2 17.067 13.517 4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.226 13.352 6.715 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.611 13.317 5.006 1.00 0.00 H new ATOM 19 N CYS A 3 16.385 10.992 4.599 1.00 0.00 N ATOM 20 CA CYS A 3 16.247 9.538 4.312 1.00 0.00 C ATOM 21 C CYS A 3 16.794 9.086 2.918 1.00 0.00 C ATOM 22 O CYS A 3 17.908 8.558 2.849 1.00 0.00 O ATOM 23 CB CYS A 3 14.819 9.131 4.735 1.00 0.00 C ATOM 24 SG CYS A 3 13.438 9.799 3.779 1.00 0.00 S ATOM 0 H CYS A 3 15.531 11.526 4.439 1.00 0.00 H new ATOM 0 HA CYS A 3 16.930 8.937 4.913 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.756 8.043 4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.680 9.425 5.775 1.00 0.00 H new ATOM 29 N SER A 4 16.072 9.307 1.814 1.00 0.00 N ATOM 30 CA SER A 4 16.681 9.339 0.448 1.00 0.00 C ATOM 31 C SER A 4 17.257 10.746 0.047 1.00 0.00 C ATOM 32 O SER A 4 17.056 11.749 0.738 1.00 0.00 O ATOM 33 CB SER A 4 15.641 8.781 -0.551 1.00 0.00 C ATOM 34 OG SER A 4 14.515 9.647 -0.712 1.00 0.00 O ATOM 0 H SER A 4 15.065 9.468 1.823 1.00 0.00 H new ATOM 0 HA SER A 4 17.566 8.703 0.433 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.118 8.627 -1.519 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.298 7.805 -0.206 1.00 0.00 H new ATOM 0 HG SER A 4 13.888 9.252 -1.353 1.00 0.00 H new ATOM 40 N ASP A 5 18.008 10.831 -1.062 1.00 0.00 N ATOM 41 CA ASP A 5 18.710 12.082 -1.462 1.00 0.00 C ATOM 42 C ASP A 5 17.793 13.150 -2.160 1.00 0.00 C ATOM 43 O ASP A 5 17.463 14.165 -1.539 1.00 0.00 O ATOM 44 CB ASP A 5 19.960 11.627 -2.260 1.00 0.00 C ATOM 45 CG ASP A 5 20.895 12.767 -2.625 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.682 13.283 -1.841 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.722 13.165 -3.914 1.00 0.00 O ATOM 0 H ASP A 5 18.151 10.052 -1.705 1.00 0.00 H new ATOM 0 HA ASP A 5 19.025 12.655 -0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.509 10.892 -1.671 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.636 11.127 -3.173 1.00 0.00 H new ATOM 53 N ALA A 6 17.422 12.957 -3.438 1.00 0.00 N ATOM 54 CA ALA A 6 16.749 14.000 -4.261 1.00 0.00 C ATOM 55 C ALA A 6 15.386 14.574 -3.749 1.00 0.00 C ATOM 56 O ALA A 6 15.188 15.791 -3.789 1.00 0.00 O ATOM 57 CB ALA A 6 16.655 13.429 -5.685 1.00 0.00 C ATOM 0 H ALA A 6 17.576 12.080 -3.936 1.00 0.00 H new ATOM 0 HA ALA A 6 17.362 14.900 -4.201 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.167 14.154 -6.336 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.657 13.220 -6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.074 12.507 -5.670 1.00 0.00 H new ATOM 63 N ARG A 7 14.483 13.731 -3.230 1.00 0.00 N ATOM 64 CA ARG A 7 13.169 14.177 -2.678 1.00 0.00 C ATOM 65 C ARG A 7 13.125 14.314 -1.119 1.00 0.00 C ATOM 66 O ARG A 7 12.664 15.346 -0.624 1.00 0.00 O ATOM 67 CB ARG A 7 12.032 13.284 -3.241 1.00 0.00 C ATOM 68 CG ARG A 7 11.877 13.216 -4.781 1.00 0.00 C ATOM 69 CD ARG A 7 11.544 14.566 -5.437 1.00 0.00 C ATOM 70 NE ARG A 7 11.560 14.437 -6.917 1.00 0.00 N ATOM 71 CZ ARG A 7 12.592 14.711 -7.712 1.00 0.00 C ATOM 72 NH1 ARG A 7 13.747 15.131 -7.301 1.00 0.00 N ATOM 73 NH2 ARG A 7 12.416 14.559 -8.972 1.00 0.00 N ATOM 0 H ARG A 7 14.629 12.723 -3.175 1.00 0.00 H new ATOM 0 HA ARG A 7 13.014 15.200 -3.020 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.186 12.270 -2.873 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.089 13.635 -2.822 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.802 12.833 -5.212 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.091 12.501 -5.025 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.563 14.907 -5.105 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.267 15.319 -5.123 1.00 0.00 H new ATOM 0 HE ARG A 7 10.704 14.109 -7.364 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.913 15.273 -6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.490 15.320 -7.974 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.514 14.240 -9.326 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.178 14.757 -9.621 1.00 0.00 H new ATOM 86 N CYS A 8 13.590 13.328 -0.332 1.00 0.00 N ATOM 87 CA CYS A 8 13.568 13.402 1.157 1.00 0.00 C ATOM 88 C CYS A 8 14.536 14.494 1.737 1.00 0.00 C ATOM 89 O CYS A 8 14.060 15.600 2.005 1.00 0.00 O ATOM 90 CB CYS A 8 13.757 11.949 1.627 1.00 0.00 C ATOM 91 SG CYS A 8 13.524 11.765 3.401 1.00 0.00 S ATOM 0 H CYS A 8 13.989 12.463 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 8 12.627 13.775 1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.051 11.306 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.757 11.610 1.358 1.00 0.00 H new ATOM 96 N ALA A 9 15.854 14.243 1.856 1.00 0.00 N ATOM 97 CA ALA A 9 16.908 15.298 1.967 1.00 0.00 C ATOM 98 C ALA A 9 18.349 14.689 2.039 1.00 0.00 C ATOM 99 O ALA A 9 18.580 13.547 2.450 1.00 0.00 O ATOM 100 CB ALA A 9 16.705 16.280 3.150 1.00 0.00 C ATOM 0 H ALA A 9 16.232 13.296 1.879 1.00 0.00 H new ATOM 0 HA ALA A 9 16.802 15.875 1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.512 17.012 3.158 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.750 16.794 3.037 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.709 15.725 4.088 1.00 0.00 H new ATOM 106 N TRP A 10 19.344 15.519 1.717 1.00 0.00 N ATOM 107 CA TRP A 10 20.733 15.382 2.242 1.00 0.00 C ATOM 108 C TRP A 10 21.108 16.403 3.383 1.00 0.00 C ATOM 109 O TRP A 10 21.820 16.017 4.313 1.00 0.00 O ATOM 110 CB TRP A 10 21.722 15.343 1.047 1.00 0.00 C ATOM 111 CG TRP A 10 21.826 16.596 0.164 1.00 0.00 C ATOM 112 CD1 TRP A 10 22.604 17.726 0.449 1.00 0.00 C ATOM 113 CD2 TRP A 10 21.099 16.925 -0.961 1.00 0.00 C ATOM 114 NE1 TRP A 10 22.438 18.744 -0.513 1.00 0.00 N ATOM 115 CE2 TRP A 10 21.470 18.235 -1.358 1.00 0.00 C ATOM 116 CE3 TRP A 10 20.026 16.260 -1.599 1.00 0.00 C ATOM 117 CZ2 TRP A 10 20.768 18.885 -2.396 1.00 0.00 C ATOM 118 CZ3 TRP A 10 19.358 16.914 -2.632 1.00 0.00 C ATOM 119 CH2 TRP A 10 19.728 18.203 -3.032 1.00 0.00 C ATOM 0 H TRP A 10 19.224 16.311 1.085 1.00 0.00 H new ATOM 0 HA TRP A 10 20.808 14.432 2.772 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.715 15.127 1.441 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.443 14.505 0.408 1.00 0.00 H new ATOM 0 HD1 TRP A 10 23.256 17.808 1.306 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.918 19.642 -0.571 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.731 15.267 -1.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 21.030 19.890 -2.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.540 16.417 -3.133 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.201 18.678 -3.846 1.00 0.00 H new ATOM 130 N ARG A 11 20.650 17.672 3.354 1.00 0.00 N ATOM 131 CA ARG A 11 20.961 18.687 4.407 1.00 0.00 C ATOM 132 C ARG A 11 20.082 18.520 5.695 1.00 0.00 C ATOM 133 O ARG A 11 18.858 18.685 5.652 1.00 0.00 O ATOM 134 CB ARG A 11 20.776 20.111 3.808 1.00 0.00 C ATOM 135 CG ARG A 11 21.825 20.540 2.756 1.00 0.00 C ATOM 136 CD ARG A 11 21.494 21.892 2.114 1.00 0.00 C ATOM 137 NE ARG A 11 22.514 22.230 1.084 1.00 0.00 N ATOM 138 CZ ARG A 11 22.471 23.314 0.308 1.00 0.00 C ATOM 139 NH1 ARG A 11 21.528 24.199 0.349 1.00 0.00 N ATOM 140 NH2 ARG A 11 23.434 23.518 -0.518 1.00 0.00 N ATOM 0 H ARG A 11 20.055 18.030 2.607 1.00 0.00 H new ATOM 0 HA ARG A 11 21.994 18.536 4.719 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.788 20.167 3.352 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.792 20.833 4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.806 20.596 3.228 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.888 19.778 1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.504 21.855 1.659 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.465 22.669 2.878 1.00 0.00 H new ATOM 0 HE ARG A 11 23.299 21.590 0.963 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.755 24.090 1.005 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.558 25.006 -0.275 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.210 22.858 -0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.423 24.340 -1.122 1.00 0.00 H new ATOM 153 N CYS A 12 20.708 18.196 6.838 1.00 0.00 N ATOM 154 CA CYS A 12 20.025 18.149 8.161 1.00 0.00 C ATOM 155 C CYS A 12 20.966 18.698 9.284 1.00 0.00 C ATOM 156 O CYS A 12 21.948 18.078 9.692 1.00 0.00 O ATOM 157 CB CYS A 12 19.570 16.701 8.452 1.00 0.00 C ATOM 158 SG CYS A 12 18.172 16.221 7.422 1.00 0.00 S ATOM 0 H CYS A 12 21.699 17.958 6.882 1.00 0.00 H new ATOM 0 HA CYS A 12 19.142 18.788 8.140 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.401 16.017 8.279 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.296 16.610 9.503 1.00 0.00 H new